Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_acetonitrile.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_acetonitrile.log Initial command: /opt/g16/l1.exe "/tmp/Gau-108092.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= 108094. 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=acetonitrile) ---------------------------------------------------------------------- 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=2,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 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=2,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 = 0.01045 SCF Done: E(RAPFD) = -1794.26240480 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01066 -24.77559 -24.76627 -19.19630 -14.47463 Alpha occ. eigenvalues -- -14.41163 -14.37991 -14.37886 -14.37428 -10.31531 Alpha occ. eigenvalues -- -10.31179 -10.29981 -10.28979 -10.28768 -10.27020 Alpha occ. eigenvalues -- -10.26715 -10.26492 -10.26396 -10.26326 -10.25502 Alpha occ. eigenvalues -- -10.24928 -10.24301 -10.24233 -10.24149 -10.23727 Alpha occ. eigenvalues -- -10.23451 -10.23365 -10.23267 -10.23041 -10.22717 Alpha occ. eigenvalues -- -10.20276 -8.02699 -5.97341 -5.96978 -5.96712 Alpha occ. eigenvalues -- -1.25943 -1.25531 -1.12186 -1.06062 -1.00072 Alpha occ. eigenvalues -- -0.94051 -0.93414 -0.89967 -0.89862 -0.87617 Alpha occ. eigenvalues -- -0.84590 -0.82763 -0.81782 -0.79037 -0.78371 Alpha occ. eigenvalues -- -0.78242 -0.76334 -0.74644 -0.69013 -0.67402 Alpha occ. eigenvalues -- -0.65627 -0.65545 -0.65314 -0.64198 -0.62288 Alpha occ. eigenvalues -- -0.61572 -0.60390 -0.58147 -0.57410 -0.56177 Alpha occ. eigenvalues -- -0.55593 -0.55203 -0.53398 -0.53167 -0.51235 Alpha occ. eigenvalues -- -0.50915 -0.49802 -0.49151 -0.48797 -0.48120 Alpha occ. eigenvalues -- -0.47776 -0.46947 -0.46211 -0.45915 -0.45342 Alpha occ. eigenvalues -- -0.44859 -0.44655 -0.44468 -0.44274 -0.43548 Alpha occ. eigenvalues -- -0.42549 -0.41663 -0.41354 -0.40318 -0.40121 Alpha occ. eigenvalues -- -0.38823 -0.38605 -0.38191 -0.37811 -0.37458 Alpha occ. eigenvalues -- -0.37211 -0.37054 -0.36856 -0.36456 -0.35778 Alpha occ. eigenvalues -- -0.34731 -0.33841 -0.31636 -0.30893 -0.30534 Alpha occ. eigenvalues -- -0.30200 -0.29365 -0.28661 -0.28254 -0.28109 Alpha occ. eigenvalues -- -0.27277 -0.25917 -0.23871 Alpha virt. eigenvalues -- -0.06588 -0.03109 -0.01699 -0.01550 -0.00650 Alpha virt. eigenvalues -- -0.00340 0.01407 0.03102 0.03659 0.04290 Alpha virt. eigenvalues -- 0.08273 0.08973 0.10242 0.10665 0.10934 Alpha virt. eigenvalues -- 0.12637 0.13021 0.13346 0.13942 0.14628 Alpha virt. eigenvalues -- 0.14988 0.15393 0.15644 0.15888 0.16894 Alpha virt. eigenvalues -- 0.17395 0.17583 0.17647 0.18134 0.18552 Alpha virt. eigenvalues -- 0.19002 0.19923 0.20418 0.20887 0.21384 Alpha virt. eigenvalues -- 0.21844 0.22261 0.22497 0.23694 0.24571 Alpha virt. eigenvalues -- 0.25286 0.25441 0.26141 0.27165 0.27490 Alpha virt. eigenvalues -- 0.29067 0.30178 0.30448 0.30675 0.32402 Alpha virt. eigenvalues -- 0.33030 0.33687 0.34475 0.35512 0.36870 Alpha virt. eigenvalues -- 0.37991 0.38275 0.39093 0.40051 0.40466 Alpha virt. eigenvalues -- 0.43656 0.43814 0.44295 0.45468 0.48389 Alpha virt. eigenvalues -- 0.48841 0.50108 0.50394 0.51066 0.51935 Alpha virt. eigenvalues -- 0.52007 0.52257 0.52704 0.53468 0.54181 Alpha virt. eigenvalues -- 0.54317 0.54626 0.55059 0.55453 0.56290 Alpha virt. eigenvalues -- 0.56717 0.57572 0.57837 0.58467 0.58500 Alpha virt. eigenvalues -- 0.58719 0.59269 0.59517 0.59904 0.60343 Alpha virt. eigenvalues -- 0.61330 0.61391 0.62205 0.62309 0.63426 Alpha virt. eigenvalues -- 0.63831 0.64665 0.65348 0.65690 0.65807 Alpha virt. eigenvalues -- 0.66007 0.66511 0.66711 0.67313 0.68100 Alpha virt. eigenvalues -- 0.68929 0.70266 0.71221 0.71961 0.72798 Alpha virt. eigenvalues -- 0.72977 0.73988 0.74788 0.75273 0.76303 Alpha virt. eigenvalues -- 0.76912 0.77437 0.78443 0.78778 0.79159 Alpha virt. eigenvalues -- 0.79386 0.79811 0.80193 0.80992 0.81407 Alpha virt. eigenvalues -- 0.81994 0.82744 0.82845 0.83339 0.83902 Alpha virt. eigenvalues -- 0.84185 0.84541 0.84825 0.85983 0.86463 Alpha virt. eigenvalues -- 0.87115 0.87238 0.88301 0.88552 0.88714 Alpha virt. eigenvalues -- 0.89041 0.89712 0.90620 0.90731 0.91479 Alpha virt. eigenvalues -- 0.92350 0.93549 0.93835 0.95229 0.95787 Alpha virt. eigenvalues -- 0.95946 0.96992 0.98376 0.98570 0.99225 Alpha virt. eigenvalues -- 1.00078 1.00203 1.00991 1.02161 1.02636 Alpha virt. eigenvalues -- 1.04285 1.04733 1.05550 1.07555 1.09085 Alpha virt. eigenvalues -- 1.10041 1.11738 1.12583 1.13274 1.14120 Alpha virt. eigenvalues -- 1.15433 1.15918 1.16964 1.17113 1.18110 Alpha virt. eigenvalues -- 1.19284 1.19821 1.21284 1.21928 1.22330 Alpha virt. eigenvalues -- 1.23256 1.23509 1.24242 1.25607 1.27046 Alpha virt. eigenvalues -- 1.28045 1.28854 1.29514 1.30957 1.31507 Alpha virt. eigenvalues -- 1.32061 1.32633 1.34539 1.35376 1.36113 Alpha virt. eigenvalues -- 1.36874 1.36946 1.37337 1.37873 1.38326 Alpha virt. eigenvalues -- 1.38617 1.39170 1.39709 1.40041 1.41656 Alpha virt. eigenvalues -- 1.43075 1.43283 1.43673 1.44762 1.45602 Alpha virt. eigenvalues -- 1.46128 1.47731 1.48645 1.49374 1.50254 Alpha virt. eigenvalues -- 1.51749 1.51989 1.52208 1.53551 1.54292 Alpha virt. eigenvalues -- 1.57466 1.59586 1.61064 1.62736 1.63012 Alpha virt. eigenvalues -- 1.64643 1.66057 1.67623 1.68716 1.70474 Alpha virt. eigenvalues -- 1.72231 1.73210 1.74954 1.75044 1.75385 Alpha virt. eigenvalues -- 1.76554 1.77074 1.77269 1.78706 1.79682 Alpha virt. eigenvalues -- 1.80340 1.80714 1.81010 1.81478 1.81986 Alpha virt. eigenvalues -- 1.82452 1.83165 1.84987 1.85751 1.86299 Alpha virt. eigenvalues -- 1.87517 1.88542 1.89145 1.90218 1.91486 Alpha virt. eigenvalues -- 1.91702 1.92513 1.92934 1.93216 1.93273 Alpha virt. eigenvalues -- 1.93545 1.94158 1.95492 1.95958 1.96596 Alpha virt. eigenvalues -- 1.96879 1.97810 1.98151 1.98906 2.00244 Alpha virt. eigenvalues -- 2.00958 2.01509 2.02594 2.04123 2.05174 Alpha virt. eigenvalues -- 2.05564 2.06228 2.06533 2.06873 2.08331 Alpha virt. eigenvalues -- 2.09172 2.09819 2.10751 2.11142 2.11984 Alpha virt. eigenvalues -- 2.12441 2.12987 2.15033 2.15396 2.16204 Alpha virt. eigenvalues -- 2.18225 2.18989 2.21006 2.22127 2.22877 Alpha virt. eigenvalues -- 2.24125 2.24708 2.24949 2.25787 2.26294 Alpha virt. eigenvalues -- 2.27247 2.27757 2.28270 2.28979 2.29510 Alpha virt. eigenvalues -- 2.30096 2.31112 2.31569 2.33100 2.33185 Alpha virt. eigenvalues -- 2.35384 2.35539 2.35720 2.37333 2.37962 Alpha virt. eigenvalues -- 2.39335 2.39866 2.40153 2.41082 2.41573 Alpha virt. eigenvalues -- 2.42360 2.44250 2.45386 2.46044 2.46884 Alpha virt. eigenvalues -- 2.47930 2.49027 2.49308 2.50314 2.50516 Alpha virt. eigenvalues -- 2.50959 2.52573 2.53943 2.54267 2.55731 Alpha virt. eigenvalues -- 2.56756 2.57161 2.58123 2.58542 2.58639 Alpha virt. eigenvalues -- 2.58925 2.59575 2.60241 2.61265 2.61574 Alpha virt. eigenvalues -- 2.62142 2.64399 2.64751 2.66065 2.66282 Alpha virt. eigenvalues -- 2.67153 2.68970 2.69521 2.69852 2.70120 Alpha virt. eigenvalues -- 2.72168 2.73259 2.74992 2.75868 2.76335 Alpha virt. eigenvalues -- 2.77647 2.78801 2.79682 2.80504 2.82356 Alpha virt. eigenvalues -- 2.83448 2.83605 2.84515 2.87162 2.89066 Alpha virt. eigenvalues -- 2.89993 2.91618 2.91849 2.94213 2.95111 Alpha virt. eigenvalues -- 2.98020 2.98491 3.02474 3.05164 3.05421 Alpha virt. eigenvalues -- 3.05869 3.07124 3.09167 3.11153 3.13230 Alpha virt. eigenvalues -- 3.14382 3.18589 3.19696 3.20003 3.20438 Alpha virt. eigenvalues -- 3.24613 3.25991 3.26916 3.31142 3.32610 Alpha virt. eigenvalues -- 3.36154 3.36602 3.39540 3.40801 3.46699 Alpha virt. eigenvalues -- 3.47489 3.48139 3.48661 3.51007 3.52679 Alpha virt. eigenvalues -- 3.54715 3.56606 3.58040 3.78877 3.82173 Alpha virt. eigenvalues -- 3.84464 3.97643 4.04086 4.06522 4.09485 Alpha virt. eigenvalues -- 4.10258 4.11144 4.14987 4.16421 4.16798 Alpha virt. eigenvalues -- 4.19154 4.19638 4.24885 4.29146 4.33083 Alpha virt. eigenvalues -- 4.37441 4.38549 4.42999 4.43547 4.45044 Alpha virt. eigenvalues -- 4.45618 4.49995 4.53873 4.61981 4.64863 Alpha virt. eigenvalues -- 4.65656 4.77640 4.87982 4.91820 5.33269 Alpha virt. eigenvalues -- 5.73228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.339397 -0.000065 -0.000000 0.000003 0.000039 -0.082952 2 F -0.000065 9.108687 -0.000001 0.000014 -0.001177 -0.000000 3 F -0.000000 -0.000001 9.082512 0.000000 -0.000000 -0.000000 4 O 0.000003 0.000014 0.000000 8.226935 -0.005544 0.003613 5 N 0.000039 -0.001177 -0.000000 -0.005544 6.764098 0.000012 6 N -0.082952 -0.000000 -0.000000 0.003613 0.000012 6.897005 7 N -0.000002 -0.000006 -0.000000 -0.016928 0.257926 0.000003 8 N 0.000000 0.000017 -0.000000 -0.000015 -0.076053 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002795 -0.000071 0.000000 0.222847 -0.040771 -0.004015 11 C -0.064110 -0.005507 -0.000000 -0.063057 0.003882 -0.065019 12 C 0.002955 -0.001822 -0.000000 -0.044331 0.232908 -0.003893 13 C -0.000244 -0.057779 0.000014 -0.055078 -0.012601 0.000050 14 C 0.003520 0.000088 -0.000000 -0.003630 -0.000092 -0.006736 15 C 0.293991 -0.000042 0.000000 -0.004171 0.000407 0.442520 16 C -0.000060 0.268086 0.003337 0.003192 -0.000751 -0.000002 17 C 0.000004 0.003033 0.003232 -0.007854 0.000796 0.000003 18 C -0.088739 -0.000000 -0.000000 0.000341 -0.000006 0.429068 19 C -0.000001 -0.037516 -0.037213 -0.000052 -0.000055 0.000000 20 C -0.000000 -0.000035 -0.041047 0.000934 0.000007 0.000000 21 C -0.000002 0.000432 0.000000 -0.000221 0.381959 -0.000000 22 C 0.317247 0.000000 0.000000 -0.000013 -0.000001 -0.109466 23 C -0.000000 0.002553 0.287734 -0.000015 0.000026 0.000000 24 C 0.003171 -0.000000 -0.000000 0.000030 -0.000000 -0.069292 25 C 0.000000 -0.000001 0.000000 0.000229 -0.109866 -0.000000 26 C 0.000237 0.000000 0.000000 0.000000 0.000000 0.004684 27 C 0.000134 -0.000000 0.000000 -0.000156 0.000000 -0.008430 28 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000120 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000825 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001012 0.012202 0.000000 0.003104 0.000004 0.003738 33 H -0.002093 0.000183 0.000000 -0.000404 -0.035681 0.002061 34 H 0.001687 0.011126 0.000000 0.003478 -0.032546 0.000193 35 H 0.000240 -0.000002 -0.000000 0.007628 -0.000002 0.007900 36 H -0.000167 0.000006 0.000000 -0.000407 -0.000001 0.000268 37 H 0.000888 -0.000000 0.000000 0.000209 0.000001 -0.000252 38 H 0.000012 0.000002 0.000000 0.286991 -0.008396 0.000021 39 H 0.000000 -0.000019 -0.000021 0.020717 0.000046 -0.000000 40 H 0.000000 -0.000528 -0.001565 0.000000 -0.000000 -0.000000 41 H 0.000000 0.000001 -0.000922 0.000004 -0.000001 -0.000000 42 H -0.000001 0.001717 -0.000000 0.000001 -0.041362 0.000000 43 H -0.028639 0.000000 -0.000000 -0.000000 0.000000 0.003910 44 H 0.000000 -0.000000 0.000000 0.000005 0.005045 -0.000000 45 H -0.000046 0.000000 0.000000 0.000000 -0.000000 0.000010 46 H 0.000124 -0.000000 -0.000000 0.000682 -0.000000 0.017162 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.002795 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3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000005 0.000000 0.000682 -0.000000 -0.000000 5 N 0.000000 0.005045 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003910 -0.000000 0.000010 0.017162 0.000001 -0.000003 7 N 0.000000 -0.047176 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040284 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000546 0.000527 10 C 0.000001 0.000006 -0.000000 0.000002 0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000074 0.000000 0.000000 12 C 0.000000 -0.000140 0.000000 -0.000002 -0.000000 0.000000 13 C -0.000000 0.000009 0.000000 0.000001 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 -0.000001 -0.000000 -0.000000 15 C 0.002394 -0.000000 -0.000001 -0.000450 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000016 -0.000000 0.000000 0.000000 0.000000 18 C -0.006078 0.000000 -0.009942 -0.011200 -0.000161 -0.000155 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006023 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.364138 -0.000000 0.004583 0.000679 0.000003 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C -0.005404 0.000000 -0.034367 -0.040982 0.002596 0.002867 25 C 0.000000 0.404378 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002429 -0.000000 0.374408 0.004627 -0.027212 0.000458 27 C -0.000177 0.000000 0.004563 0.375065 0.000518 -0.027801 28 C 0.000065 -0.000000 -0.031881 0.000387 0.379751 0.003902 29 C 0.000002 -0.000000 0.000470 -0.033667 0.003831 0.380478 30 C 0.000000 0.000000 0.003358 0.003568 -0.039691 -0.040628 31 C 0.000000 0.000000 -0.000194 -0.000176 -0.005320 -0.005498 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000008 -0.000003 -0.000000 0.000043 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000187 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 0.000000 0.000000 38 H 0.000000 -0.000030 -0.000000 0.000005 0.000000 0.000000 39 H 0.000000 -0.000003 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000103 -0.000000 -0.000000 0.000000 0.000000 43 H 0.461929 -0.000000 0.002033 -0.000010 -0.000001 0.000000 44 H -0.000000 0.497160 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002033 -0.000000 0.530277 -0.000129 -0.004114 0.000015 46 H -0.000010 -0.000000 -0.000129 0.521165 0.000014 -0.004151 47 H -0.000001 0.000000 -0.004114 0.000014 0.516081 -0.000132 48 H 0.000000 0.000000 0.000015 -0.004151 -0.000132 0.518285 Mulliken charges: 1 1 S 0.307258 2 F -0.303575 3 F -0.296060 4 O -0.579078 5 N -0.282252 6 N -0.462853 7 N -0.327174 8 N -0.512887 9 N -0.540236 10 C 0.218103 11 C -0.149482 12 C -0.122536 13 C -0.010788 14 C -0.382043 15 C 0.034398 16 C 0.340605 17 C -0.150334 18 C 0.253980 19 C -0.241991 20 C -0.192964 21 C 0.273020 22 C -0.391090 23 C 0.361402 24 C 0.053250 25 C 0.206734 26 C -0.157017 27 C -0.146340 28 C -0.118756 29 C -0.113687 30 C 0.039201 31 C 0.281118 32 H 0.164579 33 H 0.198626 34 H 0.186257 35 H 0.161835 36 H 0.144301 37 H 0.146005 38 H 0.349517 39 H 0.163148 40 H 0.180411 41 H 0.166453 42 H 0.199186 43 H 0.203449 44 H 0.175089 45 H 0.160957 46 H 0.167134 47 H 0.173289 48 H 0.171836 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.307258 2 F -0.303575 3 F -0.296060 4 O -0.229561 5 N -0.282252 6 N -0.462853 7 N -0.327174 8 N -0.512887 9 N -0.540236 10 C 0.218103 11 C 0.015097 12 C 0.262347 13 C -0.010788 14 C 0.070098 15 C 0.034398 16 C 0.340605 17 C 0.012814 18 C 0.253980 19 C -0.061580 20 C -0.026510 21 C 0.472205 22 C -0.187641 23 C 0.361402 24 C 0.053250 25 C 0.381823 26 C 0.003940 27 C 0.020794 28 C 0.054533 29 C 0.058149 30 C 0.039201 31 C 0.281118 Electronic spatial extent (au): = 17106.1272 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1751 Y= -3.3741 Z= 5.4818 Tot= 8.2594 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.7211 YY= -189.5337 ZZ= -165.3612 XY= -5.1019 XZ= 26.5946 YZ= -5.8217 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.8491 YY= 12.3383 ZZ= 36.5108 XY= -5.1019 XZ= 26.5946 YZ= -5.8217 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -594.6701 YYY= 13.0646 ZZZ= -37.3589 XYY= 7.3431 XXY= -154.6424 XXZ= 230.4082 XZZ= -31.9481 YZZ= 13.7538 YYZ= -33.5813 XYZ= 22.8815 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25070.7187 YYYY= -2756.5197 ZZZZ= -1952.8724 XXXY= -680.6075 XXXZ= 1695.5420 YYYX= 369.4355 YYYZ= 96.7317 ZZZX= 68.9017 ZZZY= 174.4264 XXYY= -3817.6140 XXZZ= -3363.0978 YYZZ= -782.8735 XXYZ= 116.6767 YYXZ= 60.7047 ZZXY= -34.2027 N-N= 3.115584550368D+03 E-N=-1.043130038373D+04 KE= 1.781317245180D+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 0.001171115 0.000565288 -0.001336997 2 9 -0.000394731 0.000073875 -0.001873663 3 9 -0.002313236 -0.000185569 -0.000640863 4 8 0.001320403 0.001326972 -0.001702294 5 7 -0.002057019 0.000796256 0.000689054 6 7 0.000883121 0.000381461 -0.001943596 7 7 -0.000965629 0.001254360 0.000346736 8 7 -0.000390140 0.001145795 -0.001133018 9 7 0.001354178 0.000477403 -0.000666532 10 6 -0.001285360 -0.000791913 0.002031455 11 6 -0.000503736 -0.000004003 0.000520868 12 6 0.000273403 -0.001185929 0.000841086 13 6 0.000322763 0.000148323 -0.000546665 14 6 -0.000183491 -0.000003656 0.000421620 15 6 -0.001764601 -0.000729427 0.002365542 16 6 0.000433380 -0.000398308 0.002264145 17 6 0.000621628 0.000005337 0.000236445 18 6 0.000256014 -0.000080699 0.000673338 19 6 -0.000823663 -0.000019605 -0.000068908 20 6 -0.001006997 0.000139158 -0.000897835 21 6 0.001880246 -0.004164230 0.002788688 22 6 -0.000118773 -0.000225289 0.000141518 23 6 0.003404806 0.000177878 0.001114715 24 6 -0.000754602 -0.000039130 0.000293903 25 6 0.001282749 0.001447451 -0.002964357 26 6 0.000579555 -0.000523238 0.001210063 27 6 0.000444006 0.000115726 -0.000287643 28 6 0.001276964 -0.000112933 0.000796497 29 6 -0.000300866 0.000703380 -0.002146410 30 6 -0.000170955 -0.000071230 0.000125541 31 6 -0.002377114 -0.000761288 0.000964180 32 1 0.000420060 -0.000010776 -0.000467071 33 1 -0.000360956 0.000339184 0.000407729 34 1 0.000255748 0.000339936 -0.000242603 35 1 -0.000136448 -0.000462897 -0.000406922 36 1 0.000124563 -0.000073411 -0.000049529 37 1 -0.000148649 0.000090159 0.000026395 38 1 -0.000615032 -0.000191904 -0.000415413 39 1 -0.000604929 0.000164875 -0.000391174 40 1 0.000093842 -0.000038071 0.000271840 41 1 0.000303970 0.000041139 -0.000257284 42 1 0.000325425 -0.000062095 0.000134736 43 1 -0.000011610 -0.000149954 0.000346463 44 1 0.000098155 0.000097350 -0.000314169 45 1 0.000232334 0.000311100 -0.000282690 46 1 0.000764199 0.000409670 -0.000431233 47 1 -0.000376866 -0.000226342 0.000493901 48 1 -0.000457224 -0.000040182 -0.000039593 ------------------------------------------------------------------- Cartesian Forces: Max 0.004164230 RMS 0.000993573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003660996 RMS 0.000628066 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00347 0.00375 0.00743 Eigenvalues --- 0.01123 0.01194 0.01269 0.01398 0.01620 Eigenvalues --- 0.01693 0.01694 0.01694 0.01771 0.01794 Eigenvalues --- 0.01984 0.02059 0.02062 0.02124 0.02132 Eigenvalues --- 0.02164 0.02166 0.02168 0.02172 0.02178 Eigenvalues --- 0.02199 0.02203 0.02216 0.02222 0.02224 Eigenvalues --- 0.02240 0.02248 0.02261 0.02285 0.02379 Eigenvalues --- 0.02489 0.02535 0.02566 0.03937 0.04511 Eigenvalues --- 0.04767 0.05061 0.05448 0.05643 0.05719 Eigenvalues --- 0.05788 0.06244 0.06865 0.09159 0.12570 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16522 Eigenvalues --- 0.16734 0.16942 0.18065 0.21983 0.22000 Eigenvalues --- 0.22377 0.22967 0.23128 0.23504 0.23682 Eigenvalues --- 0.23910 0.24000 0.24617 0.24634 0.24995 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.27051 0.27709 0.29270 Eigenvalues --- 0.29466 0.29739 0.32199 0.33395 0.34143 Eigenvalues --- 0.34432 0.34445 0.34487 0.34718 0.34910 Eigenvalues --- 0.35283 0.35337 0.35348 0.35371 0.35448 Eigenvalues --- 0.35450 0.35548 0.35880 0.35881 0.35886 Eigenvalues --- 0.36024 0.39179 0.41013 0.41527 0.42267 Eigenvalues --- 0.42828 0.43016 0.44736 0.45211 0.45309 Eigenvalues --- 0.46538 0.46646 0.47062 0.47413 0.47579 Eigenvalues --- 0.47631 0.47873 0.48005 0.49090 0.51890 Eigenvalues --- 0.52097 0.53673 0.55095 0.57369 0.58258 Eigenvalues --- 0.61092 0.65706 1.25972 RFO step: Lambda=-5.68672687D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07115068 RMS(Int)= 0.00117545 Iteration 2 RMS(Cart)= 0.00224575 RMS(Int)= 0.00000596 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31126 -0.00093 0.00000 -0.00303 -0.00302 3.30823 R2 3.24101 -0.00100 0.00000 -0.00337 -0.00338 3.23763 R3 2.56331 -0.00190 0.00000 -0.00354 -0.00354 2.55977 R4 2.53085 0.00240 0.00000 0.00419 0.00419 2.53504 R5 2.65583 0.00242 0.00000 0.00540 0.00540 2.66123 R6 1.84507 -0.00005 0.00000 -0.00009 -0.00009 1.84498 R7 2.55118 0.00169 0.00000 0.00271 0.00271 2.55389 R8 2.72685 0.00043 0.00000 0.00111 0.00111 2.72795 R9 2.53853 -0.00220 0.00000 -0.00404 -0.00404 2.53449 R10 2.44670 0.00245 0.00000 0.00377 0.00377 2.45047 R11 2.59736 0.00150 0.00000 0.00319 0.00319 2.60055 R12 2.50224 -0.00085 0.00000 -0.00144 -0.00144 2.50080 R13 2.49533 0.00366 0.00000 0.00614 0.00614 2.50147 R14 2.55548 0.00154 0.00000 0.00313 0.00313 2.55861 R15 2.19739 0.00158 0.00000 0.00126 0.00126 2.19865 R16 2.94261 0.00057 0.00000 0.00209 0.00209 2.94470 R17 2.92779 0.00044 0.00000 0.00158 0.00158 2.92938 R18 2.89442 0.00013 0.00000 0.00043 0.00043 2.89485 R19 2.89041 0.00026 0.00000 0.00089 0.00089 2.89131 R20 2.83781 0.00069 0.00000 0.00215 0.00215 2.83996 R21 2.07090 -0.00058 0.00000 -0.00168 -0.00168 2.06922 R22 2.06515 -0.00024 0.00000 -0.00068 -0.00068 2.06447 R23 2.05822 -0.00042 0.00000 -0.00120 -0.00120 2.05702 R24 2.63488 0.00041 0.00000 0.00088 0.00088 2.63576 R25 2.63731 0.00066 0.00000 0.00145 0.00145 2.63876 R26 2.06135 0.00002 0.00000 0.00005 0.00005 2.06140 R27 2.06607 -0.00008 0.00000 -0.00024 -0.00024 2.06583 R28 2.06586 -0.00012 0.00000 -0.00035 -0.00035 2.06550 R29 2.61794 0.00016 0.00000 0.00032 0.00031 2.61825 R30 2.62914 0.00027 0.00000 0.00060 0.00060 2.62974 R31 2.04954 -0.00010 0.00000 -0.00028 -0.00028 2.04927 R32 2.59475 -0.00003 0.00000 -0.00018 -0.00018 2.59458 R33 2.77344 0.00024 0.00000 0.00067 0.00067 2.77411 R34 2.62500 0.00007 0.00000 0.00011 0.00011 2.62511 R35 2.04794 0.00014 0.00000 0.00040 0.00040 2.04834 R36 2.62319 0.00018 0.00000 0.00037 0.00037 2.62356 R37 2.04950 0.00015 0.00000 0.00042 0.00042 2.04993 R38 2.04260 0.00001 0.00000 0.00002 0.00002 2.04263 R39 2.04270 0.00026 0.00000 0.00072 0.00072 2.04342 R40 2.64961 0.00111 0.00000 0.00245 0.00245 2.65206 R41 2.65058 0.00147 0.00000 0.00324 0.00324 2.65382 R42 2.04269 0.00029 0.00000 0.00081 0.00081 2.04349 R43 2.61879 -0.00026 0.00000 -0.00052 -0.00052 2.61827 R44 2.05218 -0.00038 0.00000 -0.00106 -0.00106 2.05111 R45 2.61991 -0.00046 0.00000 -0.00098 -0.00098 2.61893 R46 2.05076 -0.00042 0.00000 -0.00118 -0.00118 2.04959 R47 2.65004 0.00113 0.00000 0.00251 0.00252 2.65256 R48 2.05113 -0.00005 0.00000 -0.00015 -0.00015 2.05098 R49 2.64876 0.00076 0.00000 0.00167 0.00167 2.65043 R50 2.05131 0.00001 0.00000 0.00004 0.00004 2.05135 R51 2.70200 -0.00109 0.00000 -0.00265 -0.00265 2.69935 A1 1.55854 0.00107 0.00000 0.00318 0.00318 1.56172 A2 1.86284 -0.00006 0.00000 -0.00040 -0.00040 1.86244 A3 2.08935 0.00003 0.00000 0.00075 0.00075 2.09009 A4 1.91052 0.00064 0.00000 0.00210 0.00209 1.91261 A5 2.27037 -0.00066 0.00000 -0.00201 -0.00201 2.26836 A6 1.95850 -0.00076 0.00000 -0.00170 -0.00170 1.95680 A7 1.78835 0.00152 0.00000 0.00514 0.00514 1.79349 A8 1.78799 0.00126 0.00000 0.00713 0.00713 1.79512 A9 1.87845 0.00061 0.00000 0.00590 0.00590 1.88435 A10 1.89977 0.00004 0.00000 0.00119 0.00118 1.90095 A11 1.93772 -0.00051 0.00000 -0.00463 -0.00463 1.93309 A12 1.92295 -0.00039 0.00000 -0.00126 -0.00127 1.92168 A13 1.90533 -0.00008 0.00000 -0.00126 -0.00125 1.90407 A14 1.91929 0.00032 0.00000 0.00015 0.00015 1.91944 A15 1.93723 0.00030 0.00000 0.00414 0.00411 1.94135 A16 1.94249 0.00018 0.00000 0.00494 0.00491 1.94740 A17 1.85767 -0.00011 0.00000 -0.00260 -0.00259 1.85508 A18 1.92405 0.00002 0.00000 0.00304 0.00301 1.92705 A19 1.91431 -0.00038 0.00000 -0.00768 -0.00767 1.90664 A20 1.88616 -0.00004 0.00000 -0.00248 -0.00247 1.88369 A21 1.91935 -0.00040 0.00000 -0.00169 -0.00168 1.91766 A22 1.90372 -0.00030 0.00000 -0.00395 -0.00394 1.89977 A23 1.88482 0.00017 0.00000 0.00054 0.00054 1.88536 A24 1.89269 0.00059 0.00000 0.00471 0.00470 1.89739 A25 1.95476 0.00017 0.00000 0.00198 0.00197 1.95674 A26 1.90801 -0.00024 0.00000 -0.00182 -0.00183 1.90619 A27 2.14643 -0.00053 0.00000 -0.00218 -0.00218 2.14426 A28 2.10262 0.00049 0.00000 0.00188 0.00188 2.10450 A29 2.03412 0.00004 0.00000 0.00030 0.00030 2.03442 A30 1.91479 0.00095 0.00000 0.00676 0.00676 1.92155 A31 1.92909 0.00002 0.00000 -0.00031 -0.00031 1.92877 A32 1.92470 -0.00026 0.00000 -0.00200 -0.00200 1.92270 A33 1.90091 -0.00042 0.00000 -0.00181 -0.00181 1.89910 A34 1.89792 -0.00026 0.00000 -0.00073 -0.00073 1.89719 A35 1.89592 -0.00006 0.00000 -0.00201 -0.00201 1.89391 A36 1.98406 -0.00048 0.00000 -0.00129 -0.00130 1.98276 A37 2.12271 -0.00018 0.00000 -0.00094 -0.00096 2.12175 A38 2.17619 0.00066 0.00000 0.00242 0.00241 2.17860 A39 2.08204 -0.00014 0.00000 -0.00055 -0.00055 2.08149 A40 2.04519 0.00016 0.00000 0.00061 0.00061 2.04580 A41 2.15592 -0.00002 0.00000 -0.00003 -0.00003 2.15589 A42 2.13173 0.00003 0.00000 0.00032 0.00032 2.13205 A43 2.05084 0.00071 0.00000 0.00438 0.00438 2.05521 A44 2.10059 -0.00074 0.00000 -0.00467 -0.00467 2.09592 A45 2.00078 0.00022 0.00000 0.00100 0.00099 2.00177 A46 2.07047 0.00122 0.00000 0.00483 0.00482 2.07529 A47 2.21180 -0.00143 0.00000 -0.00574 -0.00574 2.20605 A48 2.05019 -0.00029 0.00000 -0.00135 -0.00135 2.04884 A49 2.11262 -0.00012 0.00000 -0.00093 -0.00093 2.11169 A50 2.12038 0.00040 0.00000 0.00229 0.00229 2.12266 A51 2.06878 -0.00046 0.00000 -0.00201 -0.00201 2.06677 A52 2.12448 -0.00015 0.00000 -0.00134 -0.00134 2.12314 A53 2.08992 0.00061 0.00000 0.00335 0.00335 2.09328 A54 1.92990 -0.00140 0.00000 -0.00583 -0.00584 1.92406 A55 2.13975 0.00041 0.00000 0.00111 0.00112 2.14087 A56 2.21353 0.00099 0.00000 0.00472 0.00472 2.21825 A57 1.92289 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2.08919 A76 2.10484 -0.00041 0.00000 -0.00311 -0.00311 2.10173 A77 2.08693 0.00094 0.00000 0.00531 0.00531 2.09225 A78 2.09317 -0.00098 0.00000 -0.00437 -0.00437 2.08880 A79 2.10344 0.00002 0.00000 -0.00075 -0.00075 2.10268 A80 2.08658 0.00096 0.00000 0.00512 0.00512 2.09170 A81 2.09147 0.00117 0.00000 0.00478 0.00478 2.09625 A82 2.09394 -0.00033 0.00000 -0.00136 -0.00136 2.09258 A83 2.09777 -0.00084 0.00000 -0.00342 -0.00342 2.09435 A84 3.14037 0.00004 0.00000 0.00255 0.00255 3.14292 A85 3.14083 -0.00000 0.00000 -0.00009 -0.00009 3.14074 D1 0.00546 -0.00006 0.00000 -0.00240 -0.00240 0.00306 D2 -3.11451 -0.00020 0.00000 -0.01184 -0.01182 -3.12633 D3 -0.00536 0.00008 0.00000 0.00437 0.00438 -0.00099 D4 3.12376 0.00007 0.00000 0.00330 0.00330 3.12706 D5 -2.82887 -0.00042 0.00000 -0.02789 -0.02790 -2.85677 D6 -0.74496 -0.00052 0.00000 -0.02537 -0.02537 -0.77032 D7 1.37007 -0.00041 0.00000 -0.02733 -0.02733 1.34275 D8 3.00285 -0.00009 0.00000 -0.00146 -0.00148 3.00137 D9 0.01654 -0.00010 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-0.02691 -0.02691 -0.90632 D46 -2.95970 0.00016 0.00000 -0.02396 -0.02396 -2.98366 D47 1.21646 -0.00004 0.00000 -0.02608 -0.02608 1.19038 D48 -3.03477 -0.00009 0.00000 -0.05953 -0.05953 -3.09430 D49 0.10266 -0.00010 0.00000 -0.06002 -0.06002 0.04264 D50 1.18033 -0.00049 0.00000 -0.06320 -0.06320 1.11713 D51 -1.96542 -0.00049 0.00000 -0.06370 -0.06370 -2.02912 D52 -0.93125 -0.00015 0.00000 -0.06094 -0.06094 -0.99219 D53 2.20618 -0.00016 0.00000 -0.06144 -0.06144 2.14475 D54 1.11611 0.00022 0.00000 0.00844 0.00845 1.12456 D55 -0.98037 0.00011 0.00000 0.00655 0.00655 -0.97382 D56 -3.07704 0.00034 0.00000 0.01055 0.01056 -3.06648 D57 -1.04439 -0.00023 0.00000 -0.00294 -0.00294 -1.04733 D58 -3.14088 -0.00034 0.00000 -0.00483 -0.00483 3.13747 D59 1.04564 -0.00011 0.00000 -0.00083 -0.00083 1.04481 D60 -3.11923 0.00004 0.00000 0.00300 0.00300 -3.11624 D61 1.06746 -0.00007 0.00000 0.00111 0.00110 1.06857 D62 -1.02920 0.00016 0.00000 0.00511 0.00510 -1.02410 D63 1.88995 -0.00012 0.00000 0.00165 0.00165 1.89159 D64 -1.22756 -0.00025 0.00000 -0.00882 -0.00882 -1.23638 D65 -2.23578 0.00040 0.00000 0.01260 0.01261 -2.22317 D66 0.92990 0.00027 0.00000 0.00213 0.00214 0.93204 D67 -0.14384 -0.00007 0.00000 0.00352 0.00353 -0.14031 D68 3.02185 -0.00020 0.00000 -0.00694 -0.00695 3.01490 D69 -0.00090 -0.00013 0.00000 -0.00574 -0.00574 -0.00664 D70 3.13232 -0.00003 0.00000 -0.00139 -0.00139 3.13093 D71 -3.13848 -0.00012 0.00000 -0.00527 -0.00527 3.13944 D72 -0.00526 -0.00002 0.00000 -0.00091 -0.00092 -0.00618 D73 -3.13499 0.00003 0.00000 0.00157 0.00157 -3.13342 D74 0.01421 -0.00007 0.00000 -0.00309 -0.00310 0.01111 D75 0.00271 0.00002 0.00000 0.00110 0.00110 0.00380 D76 -3.13128 -0.00008 0.00000 -0.00356 -0.00357 -3.13485 D77 3.13678 0.00011 0.00000 0.00495 0.00495 -3.14146 D78 -0.00200 0.00008 0.00000 0.00358 0.00358 0.00158 D79 0.00340 0.00002 0.00000 0.00069 0.00069 0.00408 D80 -3.13538 -0.00001 0.00000 -0.00069 -0.00069 -3.13606 D81 0.00150 -0.00002 0.00000 -0.00107 -0.00107 0.00043 D82 3.14157 -0.00002 0.00000 -0.00067 -0.00067 3.14090 D83 3.13527 0.00009 0.00000 0.00376 0.00375 3.13901 D84 -0.00784 0.00009 0.00000 0.00415 0.00414 -0.00370 D85 0.00451 -0.00010 0.00000 -0.00564 -0.00564 -0.00113 D86 -3.12335 -0.00008 0.00000 -0.00442 -0.00442 -3.12777 D87 3.12730 -0.00000 0.00000 -0.00021 -0.00022 3.12708 D88 -0.00056 0.00001 0.00000 0.00100 0.00100 0.00044 D89 -2.95467 0.00002 0.00000 0.00103 0.00103 -2.95364 D90 0.19048 0.00002 0.00000 0.00116 0.00116 0.19164 D91 0.20639 -0.00007 0.00000 -0.00454 -0.00454 0.20184 D92 -2.93164 -0.00006 0.00000 -0.00442 -0.00442 -2.93606 D93 3.14147 0.00002 0.00000 0.00104 0.00104 -3.14068 D94 0.00119 -0.00001 0.00000 -0.00062 -0.00062 0.00057 D95 -0.00296 0.00006 0.00000 0.00242 0.00242 -0.00054 D96 3.13995 0.00002 0.00000 0.00075 0.00076 3.14071 D97 3.13938 -0.00002 0.00000 -0.00086 -0.00086 3.13852 D98 -0.00354 0.00002 0.00000 0.00081 0.00081 -0.00273 D99 -0.00072 -0.00003 0.00000 -0.00125 -0.00125 -0.00197 D100 3.13954 0.00001 0.00000 0.00043 0.00043 3.13997 D101 -3.12825 -0.00002 0.00000 -0.00099 -0.00099 -3.12923 D102 0.02918 -0.00008 0.00000 -0.00385 -0.00385 0.02533 D103 0.00978 -0.00002 0.00000 -0.00110 -0.00110 0.00868 D104 -3.11597 -0.00009 0.00000 -0.00397 -0.00397 -3.11994 D105 3.12959 0.00003 0.00000 0.00156 0.00156 3.13115 D106 -0.00941 0.00006 0.00000 0.00291 0.00291 -0.00650 D107 -0.00854 0.00004 0.00000 0.00169 0.00169 -0.00685 D108 3.13564 0.00007 0.00000 0.00304 0.00304 3.13868 D109 -0.00425 -0.00001 0.00000 -0.00028 -0.00028 -0.00453 D110 -3.13874 -0.00003 0.00000 -0.00119 -0.00119 -3.13993 D111 3.12168 0.00006 0.00000 0.00258 0.00258 3.12426 D112 -0.01281 0.00004 0.00000 0.00167 0.00167 -0.01114 D113 0.00180 -0.00002 0.00000 -0.00089 -0.00090 0.00090 D114 -3.13812 0.00001 0.00000 0.00040 0.00040 -3.13773 D115 3.14074 -0.00005 0.00000 -0.00226 -0.00226 3.13848 D116 0.00082 -0.00002 0.00000 -0.00096 -0.00096 -0.00014 D117 -0.00264 0.00002 0.00000 0.00108 0.00108 -0.00156 D118 -3.14086 -0.00000 0.00000 -0.00027 -0.00028 -3.14114 D119 3.13192 0.00004 0.00000 0.00195 0.00195 3.13387 D120 -0.00630 0.00001 0.00000 0.00059 0.00059 -0.00571 D121 0.00386 -0.00001 0.00000 -0.00050 -0.00049 0.00336 D122 -3.14111 0.00002 0.00000 0.00086 0.00086 -3.14025 D123 -3.13939 -0.00004 0.00000 -0.00178 -0.00179 -3.14118 D124 -0.00117 -0.00001 0.00000 -0.00043 -0.00043 -0.00160 Item Value Threshold Converged? Maximum Force 0.003661 0.000002 NO RMS Force 0.000628 0.000001 NO Maximum Displacement 0.369369 0.000006 NO RMS Displacement 0.071247 0.000004 NO Predicted change in Energy=-3.017813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.773254 -1.637824 2.647631 2 9 0 -3.567201 -1.102395 1.732926 3 9 0 -6.933576 -0.942620 -1.523363 4 8 0 -0.766811 0.280111 -1.176821 5 7 0 -2.128519 2.000609 0.767665 6 7 0 1.548010 -1.069977 0.272442 7 7 0 -1.800343 2.712164 -0.333443 8 7 0 -3.695837 3.513439 0.582374 9 7 0 8.586482 0.951031 -1.775756 10 6 0 -1.500303 -0.211908 -0.079960 11 6 0 -0.881349 -1.579693 0.337478 12 6 0 -1.394742 0.799880 1.089714 13 6 0 -2.969539 -0.421663 -0.459477 14 6 0 -0.828035 -2.547967 -0.845968 15 6 0 0.486381 -1.407743 0.936049 16 6 0 -3.933204 -0.849923 0.453410 17 6 0 -3.407876 -0.180511 -1.763148 18 6 0 2.655149 -0.967577 1.083341 19 6 0 -5.267620 -1.032379 0.128286 20 6 0 -4.736178 -0.351035 -2.141416 21 6 0 -3.264823 2.482672 1.292294 22 6 0 2.422959 -1.242120 2.408414 23 6 0 -5.646909 -0.774651 -1.182990 24 6 0 3.937240 -0.572752 0.487217 25 6 0 -2.771451 3.608551 -0.402343 26 6 0 5.141197 -0.663703 1.202604 27 6 0 3.963277 -0.087242 -0.830270 28 6 0 6.338912 -0.272139 0.626546 29 6 0 5.155561 0.305348 -1.417633 30 6 0 6.350894 0.216263 -0.689363 31 6 0 7.583431 0.620589 -1.287525 32 1 0 -1.538455 -1.990894 1.110855 33 1 0 -0.343269 1.057478 1.236492 34 1 0 -1.797865 0.397403 2.017287 35 1 0 -0.156211 -2.163695 -1.614686 36 1 0 -1.822960 -2.677466 -1.280037 37 1 0 -0.462849 -3.524455 -0.517643 38 1 0 -0.983898 1.228612 -1.256941 39 1 0 -2.673265 0.147118 -2.490461 40 1 0 -5.983347 -1.362158 0.872524 41 1 0 -5.067817 -0.160643 -3.156553 42 1 0 -3.725549 2.060066 2.174056 43 1 0 3.115249 -1.220765 3.238809 44 1 0 -2.802554 4.354078 -1.185017 45 1 0 5.147872 -1.054828 2.215064 46 1 0 3.031235 -0.020949 -1.380951 47 1 0 7.267071 -0.346237 1.184202 48 1 0 5.169777 0.683321 -2.435135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467988 0.000000 3 F 8.790661 4.686302 0.000000 4 O 4.547164 4.268505 6.296361 0.000000 5 N 5.019239 3.553895 6.082761 2.931790 0.000000 6 N 2.562073 5.319723 8.670551 3.046555 4.815664 7 N 5.867930 4.684286 6.412756 2.773871 1.351462 8 N 7.125557 4.758807 5.896909 4.704081 2.186200 9 N 9.344252 12.815593 15.637194 9.396432 11.062633 10 C 3.826493 2.889911 5.669022 1.408261 2.451195 11 C 2.842164 3.064129 6.363807 2.401060 3.815633 12 C 3.615205 2.958370 6.367352 2.408659 1.443571 13 C 5.014147 2.372178 4.137250 2.420554 2.842639 14 C 3.949395 4.030310 6.349302 2.848023 4.998461 15 C 1.750641 4.142436 7.830761 2.980530 4.299177 16 C 5.252251 1.354571 3.594225 3.736398 3.388388 17 C 6.249846 3.619087 3.615090 2.744299 3.577576 18 C 2.537274 6.257617 9.936759 4.286591 5.638552 19 C 6.573113 2.339059 2.347639 4.866540 4.411550 20 C 7.412465 4.116015 2.358076 4.133360 4.559919 21 C 5.926339 3.624678 5.755023 4.145825 1.341196 22 C 1.713281 6.029744 10.153488 5.034453 5.824371 23 C 7.525770 3.596550 1.341484 4.992787 4.887350 24 C 3.976502 7.625545 11.061368 5.062063 6.595019 25 C 7.027924 5.233125 6.268423 3.961933 2.089917 26 C 4.702758 8.735552 12.381794 6.438711 7.754773 27 C 4.967529 8.019265 10.952327 4.756971 6.634945 28 C 6.076712 10.002224 13.462192 7.351762 8.768278 29 C 6.285452 9.380530 12.153841 5.927319 7.791487 30 C 6.758938 10.294414 13.360978 7.134663 8.786767 31 C 8.183177 11.680257 14.602834 8.357914 10.022487 32 H 2.798273 2.300481 6.094696 3.314568 4.049452 33 H 3.240770 3.912191 7.419524 2.570558 2.072779 34 H 3.339182 2.336836 6.380234 3.358446 2.059408 35 H 4.394063 4.895684 6.887093 2.556706 5.187199 36 H 4.821593 3.821148 5.402527 3.142191 5.115744 37 H 3.886681 4.535244 7.039009 3.873194 5.912090 38 H 5.152642 4.587630 6.339077 0.976320 2.450544 39 H 6.439293 4.494152 4.502562 2.319031 3.787818 40 H 6.991327 2.577893 2.611364 5.840301 5.116532 41 H 8.365926 5.200553 2.599973 4.755235 5.358168 42 H 5.842764 3.197003 5.742688 4.811522 2.128843 43 H 2.451198 6.851046 11.123603 6.068014 6.631811 44 H 7.961061 6.234756 6.725685 4.554287 3.131470 45 H 4.434442 8.728529 12.647127 6.947691 8.023499 46 H 4.893080 7.375982 10.008358 3.815424 5.943594 47 H 6.780817 10.874480 14.468758 8.397023 9.693209 48 H 7.109968 9.843592 12.246068 6.081859 8.078261 6 7 8 9 10 6 N 0.000000 7 N 5.087550 0.000000 8 N 6.971492 2.252478 0.000000 9 N 7.603925 10.633344 12.766443 0.000000 10 C 3.186328 2.950335 4.374616 10.294241 0.000000 11 C 2.483108 4.440126 5.824200 10.025475 1.558266 12 C 3.581074 2.418000 3.593861 10.385499 1.550160 13 C 4.622150 3.347205 4.134971 11.711469 1.531889 14 C 3.013451 5.373737 6.856026 10.086656 2.548702 15 C 1.296733 4.879996 6.467926 8.861678 2.531642 16 C 5.488614 4.225719 4.371716 12.843487 2.571099 17 C 5.430984 3.604967 4.385163 12.047621 2.544198 18 C 1.376153 5.949722 7.788806 6.858295 4.380877 19 C 6.817258 5.124140 4.831269 14.124285 3.861245 20 C 6.770127 4.612058 4.841022 13.391130 3.839251 21 C 6.068342 2.200088 1.323722 12.337434 3.501052 22 C 2.314637 6.402376 7.961747 7.765707 4.758710 23 C 7.346589 5.260768 5.030994 14.349870 4.327551 24 C 2.449852 6.662133 8.658515 5.390586 5.478939 25 C 6.403257 1.323369 1.353959 11.745267 4.039264 26 C 3.733798 7.870254 9.794201 4.831976 6.779278 27 C 2.831123 6.426728 8.580355 4.831768 5.516268 28 C 4.869772 8.722106 10.725145 3.509811 7.871218 29 C 4.214534 7.439949 9.624922 3.509470 6.808631 30 C 5.064304 8.532226 10.650141 2.591908 7.886445 31 C 6.458933 9.661273 11.793515 1.163474 9.201386 32 H 3.328256 4.926799 5.935594 10.931687 2.141095 33 H 3.005395 2.706612 4.207056 9.424724 2.164050 34 H 4.048775 3.299100 3.920580 11.069253 2.204143 35 H 2.768003 5.302713 7.041724 9.282356 2.823375 36 H 4.044459 5.472172 6.730791 11.034863 2.761027 37 H 3.269901 6.381085 7.822672 10.173654 3.498692 38 H 3.746076 1.928823 3.994762 9.588451 1.930559 39 H 5.189809 3.463262 4.671198 11.311011 2.704673 40 H 7.560874 5.962549 5.393360 14.988134 4.725250 41 H 7.506934 5.186459 5.418559 13.768889 4.711179 42 H 6.420571 3.227879 2.155603 12.977560 3.897970 43 H 3.358319 7.238230 8.709778 7.732848 5.773676 44 H 7.104364 2.103684 2.151349 11.901254 4.874961 45 H 4.090600 8.304385 10.086919 5.636857 7.083493 46 H 2.456445 5.649012 7.848570 5.653440 4.718462 47 H 5.836331 9.688914 11.638069 3.490716 8.859063 48 H 4.849972 7.557506 9.783356 3.490032 7.130095 11 12 13 14 15 11 C 0.000000 12 C 2.547900 0.000000 13 C 2.517282 2.524311 0.000000 14 C 1.530014 3.908465 3.042463 0.000000 15 C 1.502844 2.904451 3.855286 2.490660 0.000000 16 C 3.140035 3.093626 1.394783 3.770121 4.480718 17 C 3.571229 3.626665 1.396371 3.619620 4.894589 18 C 3.665762 4.418773 5.857937 4.283974 2.217880 19 C 4.425232 4.390980 2.449411 4.791251 5.822534 20 C 4.744916 4.788529 2.440271 4.666720 6.153255 21 C 4.805770 2.523892 3.404564 5.984766 5.416066 22 C 3.914228 4.525877 6.162546 4.781757 2.438364 23 C 5.066604 5.072007 2.795779 5.145851 6.519845 24 C 4.924952 5.538695 6.972994 5.327917 3.578699 25 C 5.571148 3.465572 4.035483 6.471196 6.129271 26 C 6.152929 6.698754 8.282821 6.586260 4.721436 27 C 5.202062 5.760355 6.950774 5.386287 4.117331 28 C 7.343394 7.821327 9.372783 7.662429 5.969716 29 C 6.563389 7.031203 8.213639 6.653693 5.502340 30 C 7.522314 7.968727 9.345067 7.694318 6.298562 31 C 8.895751 9.289295 10.636594 8.999305 7.708861 32 H 1.094982 2.794552 2.641294 2.155036 2.114375 33 H 2.837680 1.092472 3.458535 4.191762 2.618378 34 H 2.751484 1.088526 2.859729 4.220664 3.105706 35 H 2.162829 4.198871 3.504854 1.090844 2.736903 36 H 2.169814 4.229779 2.660190 1.093189 3.443296 37 H 2.165289 4.706580 3.989260 1.093017 2.737650 38 H 3.230985 2.420619 2.702244 3.802070 3.731126 39 H 3.766972 3.857250 2.129832 3.656872 4.913444 40 H 5.134587 5.077094 3.426631 5.562068 6.470201 41 H 5.634578 5.696040 3.427115 5.386452 7.010975 42 H 4.970948 2.862958 3.696759 6.224957 5.594525 43 H 4.951701 5.389029 7.165231 5.830639 3.499801 44 H 6.420176 4.448445 4.833425 7.186926 6.965243 45 H 6.336586 6.892906 8.570089 6.878288 4.846640 46 H 4.548736 5.134902 6.084322 4.643920 3.710522 47 H 8.284630 8.737820 10.368006 8.631335 6.867760 48 H 7.030274 7.451916 8.448236 6.995744 6.137722 16 17 18 19 20 16 C 0.000000 17 C 2.374281 0.000000 18 C 6.619444 6.744052 0.000000 19 C 1.385518 2.786010 7.980388 0.000000 20 C 2.761662 1.391601 8.087700 2.428622 0.000000 21 C 3.500949 4.055703 6.855213 4.209714 4.688831 22 C 6.661581 7.247590 1.372991 8.024211 8.529257 23 C 2.370708 2.388065 8.607998 1.389147 1.388330 24 C 7.875395 7.692120 1.467994 9.223314 9.065707 25 C 4.686146 4.076004 7.252323 5.296287 4.750036 26 C 9.107179 9.061777 2.507389 10.470604 10.432774 27 C 8.036412 7.430535 2.479536 9.328535 8.801659 28 C 10.289809 10.035881 3.776561 11.642071 11.416018 29 C 9.350995 8.584165 3.758626 10.621774 9.939880 30 C 10.402181 9.825683 4.266438 11.713989 11.196136 31 C 11.739938 11.030721 5.694844 13.034045 12.387331 32 H 2.732924 3.877128 4.316740 3.973772 4.846839 33 H 4.139931 4.463437 3.621438 5.463044 5.717676 34 H 2.925954 4.149435 4.750238 4.201404 5.146713 35 H 4.502077 3.811612 4.076001 5.517638 4.953715 36 H 3.286013 2.996688 5.344411 4.068829 3.826369 37 H 4.487697 4.626708 4.338512 5.451008 5.564942 38 H 3.992995 2.849129 4.852095 5.037976 4.166195 39 H 3.353791 1.084425 6.512035 3.870365 2.150721 40 H 2.154328 3.869898 8.650072 1.083933 3.414913 41 H 3.846334 2.167343 8.847148 3.404411 1.084775 42 H 3.387002 4.541219 7.146298 4.015766 5.045600 43 H 7.587929 8.285702 2.218522 8.943340 9.557623 44 H 5.571754 4.611198 7.953112 6.067556 5.176069 45 H 9.252640 9.475833 2.738992 10.622505 10.824449 46 H 7.249517 6.452417 2.666511 8.495398 7.811529 47 H 11.235386 11.075595 4.654682 12.597786 12.455430 48 H 9.672580 8.647191 4.629092 10.883658 9.964142 21 22 23 24 25 21 C 0.000000 22 C 6.889895 0.000000 23 C 4.734080 8.845308 0.000000 24 C 7.864698 2.536158 9.730686 0.000000 25 C 2.093517 7.642724 5.300012 7.954944 0.000000 26 C 8.976017 3.029416 11.049280 1.403411 9.134440 27 C 7.959595 3.767678 9.641193 1.404340 7.694060 28 C 10.013188 4.410284 12.132059 2.424420 9.955756 29 C 9.109737 4.949788 10.858859 2.425659 8.647513 30 C 10.075991 5.210737 12.048770 2.798681 9.736898 31 C 11.305195 6.615143 13.304117 4.227113 10.813651 32 H 4.798548 4.235223 4.860079 5.690631 5.929910 33 H 3.251118 3.783328 6.110580 4.641317 3.884561 34 H 2.650646 4.544928 5.141072 6.014461 4.136901 35 H 6.301010 4.866903 5.680103 4.868822 6.451983 36 H 5.943305 5.804542 4.272319 6.382233 6.417475 37 H 6.871135 4.700931 5.905809 5.392873 7.498180 38 H 3.643334 5.580861 5.075647 5.523097 3.096739 39 H 4.484862 7.204196 3.376640 7.285846 4.043686 40 H 4.727505 8.546306 2.164138 9.959401 6.053884 41 H 5.479976 9.394156 2.146463 9.723062 5.202479 42 H 1.080911 6.983086 4.795519 8.276200 3.153718 43 H 7.629527 1.081332 9.824802 2.943951 8.439994 44 H 3.138937 8.457905 5.864659 8.514391 1.081369 45 H 9.172723 2.738177 11.320449 2.164135 9.555814 46 H 7.283866 4.027473 8.713062 2.148344 6.913907 47 H 10.905741 5.076093 13.136133 3.409527 10.905475 48 H 9.395417 5.891714 10.986093 3.411306 8.703581 26 27 28 29 30 26 C 0.000000 27 C 2.419170 0.000000 28 C 1.385528 2.792874 0.000000 29 C 2.793727 1.385880 2.431559 0.000000 30 C 2.411898 2.410952 1.403673 1.402546 0.000000 31 C 3.716808 3.716938 2.451420 2.451706 1.428434 32 H 6.810844 6.136848 8.077226 7.515040 8.387739 33 H 5.748302 4.912050 6.840429 6.152009 7.016295 34 H 7.066841 6.444705 8.281884 7.756113 8.588426 35 H 6.184628 4.679438 7.126551 5.860881 6.990196 36 H 7.662782 6.355477 8.719909 7.590512 8.691056 37 H 6.522920 5.612732 7.625660 6.858856 7.774932 38 H 6.866368 5.136931 7.708653 6.210572 7.426047 39 H 8.681127 6.845060 9.545200 7.903576 9.202401 40 H 11.151335 10.171541 12.372822 11.493506 12.532535 41 H 11.112123 9.326180 12.018225 10.380676 11.688287 42 H 9.326404 8.529651 10.446403 9.739270 10.636422 43 H 2.925903 4.308298 4.256267 5.307951 5.288193 44 H 9.694434 8.101089 10.404329 8.931849 10.057475 45 H 1.085402 3.407866 2.134143 3.878998 3.390964 46 H 3.397032 1.084594 3.877353 2.149552 3.399220 47 H 2.149527 3.878174 1.085333 3.413588 2.160100 48 H 3.879232 2.150582 3.413747 1.085530 2.158912 31 32 33 34 35 31 C 0.000000 32 H 9.786770 0.000000 33 H 8.330313 3.276710 0.000000 34 H 9.948886 2.567660 1.777974 0.000000 35 H 8.231727 3.060887 4.305829 4.737666 0.000000 36 H 9.967819 2.503735 4.740486 4.508636 1.775951 37 H 9.083873 2.482084 4.907688 4.856862 1.774598 38 H 8.588933 4.034751 2.580097 3.474769 3.510099 39 H 10.337845 4.339167 4.488632 4.598778 3.527379 40 H 13.880007 4.495463 6.147975 4.682392 6.386251 41 H 12.812403 5.832409 6.565364 6.145943 5.523898 42 H 11.914179 4.724834 3.650208 2.550488 6.703350 43 H 6.621399 5.174770 4.600110 5.315005 5.928573 44 H 11.037126 6.864959 4.772773 5.188394 7.047633 45 H 4.583350 6.841232 5.964233 7.098687 6.635500 46 H 4.598129 5.565236 4.404690 5.919734 3.847832 47 H 2.672876 8.958100 7.738891 9.133460 8.138921 48 H 2.673326 8.045238 6.634344 8.273685 6.094652 36 37 38 39 40 36 H 0.000000 37 H 1.774411 0.000000 38 H 3.995247 4.838357 0.000000 39 H 3.188482 4.717880 2.354816 0.000000 40 H 4.865427 6.089663 6.020067 4.954213 0.000000 41 H 4.514954 6.283693 4.713485 2.504451 4.302941 42 H 6.163993 7.005521 4.469866 5.150184 4.301542 43 H 6.850391 5.676329 6.558523 8.258482 9.402327 44 H 7.100088 8.245659 3.616797 4.406747 6.857571 45 H 7.964997 6.711701 7.407262 9.206347 11.216100 46 H 5.534481 5.022797 4.206909 5.813827 9.388274 47 H 9.702358 8.529303 8.747446 10.609280 13.292961 48 H 7.843948 7.287568 6.289134 7.861545 11.811722 41 42 43 44 45 41 H 0.000000 42 H 5.928627 0.000000 43 H 10.439688 7.661205 0.000000 44 H 5.422276 4.171065 9.255783 0.000000 45 H 11.576447 9.404352 2.281917 10.199318 0.000000 46 H 8.292582 7.913458 4.773761 7.294680 4.298881 47 H 13.077693 11.296361 4.714216 11.362372 2.460850 48 H 10.297624 10.112709 6.327738 8.865400 4.964473 46 47 48 46 H 0.000000 47 H 4.962673 0.000000 48 H 2.486094 4.307926 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2826570 0.0631272 0.0602823 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.8152588576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3109.7611654650 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.009564 -0.008655 -0.011225 Rot= 0.999999 0.000948 0.000164 -0.000593 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2519 2036. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2803 2468. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26246858 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000136340 -0.000075571 -0.000406108 2 9 -0.000292512 0.000826206 -0.000468381 3 9 -0.000796533 -0.000130852 -0.000220268 4 8 0.000801196 -0.001194281 -0.000368310 5 7 -0.000290328 0.000849103 -0.000456539 6 7 0.000834880 0.000371535 -0.000551486 7 7 0.000248410 -0.000482014 -0.000494665 8 7 -0.001255230 0.001395227 0.000129105 9 7 0.000168286 0.000021119 -0.000026522 10 6 -0.000324919 -0.000961651 0.000134649 11 6 -0.000060820 0.000205186 0.000256500 12 6 0.000555122 -0.000667314 -0.000439794 13 6 -0.000186827 0.000455624 -0.000222951 14 6 0.000259888 0.000356721 0.000199166 15 6 -0.000467373 0.000208615 0.000675192 16 6 0.000323901 -0.000128425 0.001205703 17 6 0.000289311 0.000488500 0.000644447 18 6 -0.000164882 -0.000400644 -0.000494487 19 6 -0.000504427 -0.000041412 -0.000356386 20 6 -0.000554236 0.000020530 -0.000103918 21 6 0.000684688 -0.000226665 -0.001415079 22 6 -0.000255855 0.000131109 0.000265130 23 6 0.001293128 0.000232915 0.000438952 24 6 -0.000396457 0.000114121 -0.000272443 25 6 -0.000365209 -0.001194831 0.001887465 26 6 -0.000100432 -0.000025419 0.000018637 27 6 -0.000156564 -0.000396647 0.000861151 28 6 0.000231467 0.000148224 -0.000296422 29 6 0.000296479 0.000169428 -0.000282403 30 6 0.000005505 -0.000112225 0.000355501 31 6 -0.000146641 0.000010485 -0.000117564 32 1 0.000506564 -0.000063440 -0.000410539 33 1 0.000019890 -0.000030565 0.000198926 34 1 -0.000537160 -0.000324335 0.000245844 35 1 0.000097902 -0.000013790 -0.000295149 36 1 0.000103736 -0.000049206 0.000018813 37 1 0.000099059 -0.000022247 -0.000052528 38 1 0.000496437 0.000721893 0.000458130 39 1 -0.000419230 -0.000406879 -0.000358227 40 1 0.000074346 -0.000036954 -0.000005322 41 1 0.000124422 -0.000002679 0.000055585 42 1 -0.000066511 0.000353945 -0.000040811 43 1 -0.000199957 0.000020676 0.000044826 44 1 -0.000033886 -0.000131708 0.000160033 45 1 0.000068777 0.000043093 -0.000070261 46 1 -0.000050611 0.000038051 -0.000110367 47 1 -0.000065425 -0.000008780 -0.000025747 48 1 -0.000027708 -0.000053772 0.000108921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001887465 RMS 0.000466642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002115781 RMS 0.000418203 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.38D-05 DEPred=-3.02D-04 R= 2.11D-01 Trust test= 2.11D-01 RLast= 2.47D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00225 0.00254 0.00375 0.00567 0.00746 Eigenvalues --- 0.01129 0.01193 0.01253 0.01394 0.01680 Eigenvalues --- 0.01693 0.01694 0.01743 0.01778 0.01796 Eigenvalues --- 0.01983 0.02055 0.02062 0.02123 0.02131 Eigenvalues --- 0.02164 0.02165 0.02167 0.02172 0.02187 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02239 Eigenvalues --- 0.02244 0.02257 0.02267 0.02350 0.02394 Eigenvalues --- 0.02488 0.02540 0.02563 0.03853 0.04593 Eigenvalues --- 0.04809 0.05052 0.05429 0.05630 0.05682 Eigenvalues --- 0.05773 0.06337 0.06908 0.09118 0.12534 Eigenvalues --- 0.14466 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.16819 Eigenvalues --- 0.16848 0.17828 0.18156 0.21831 0.21986 Eigenvalues --- 0.22343 0.22527 0.23322 0.23628 0.23859 Eigenvalues --- 0.23906 0.24025 0.24568 0.24660 0.24736 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26634 0.27257 0.28034 0.29290 Eigenvalues --- 0.29463 0.29653 0.32235 0.33084 0.34105 Eigenvalues --- 0.34431 0.34446 0.34487 0.34724 0.34992 Eigenvalues --- 0.35265 0.35338 0.35347 0.35374 0.35445 Eigenvalues --- 0.35458 0.35549 0.35878 0.35882 0.35905 Eigenvalues --- 0.36046 0.39134 0.40922 0.41509 0.42276 Eigenvalues --- 0.42725 0.42961 0.43882 0.45235 0.45326 Eigenvalues --- 0.46545 0.46667 0.47052 0.47409 0.47500 Eigenvalues --- 0.47612 0.47869 0.48049 0.49046 0.51903 Eigenvalues --- 0.52134 0.53006 0.55249 0.56252 0.58274 Eigenvalues --- 0.60818 0.65221 1.25729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.12680774D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.40462 0.59538 Iteration 1 RMS(Cart)= 0.05403062 RMS(Int)= 0.00073886 Iteration 2 RMS(Cart)= 0.00131720 RMS(Int)= 0.00000585 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30823 -0.00045 0.00180 -0.00381 -0.00201 3.30622 R2 3.23763 -0.00038 0.00201 -0.00401 -0.00200 3.23563 R3 2.55977 -0.00068 0.00211 -0.00422 -0.00211 2.55766 R4 2.53504 0.00084 -0.00249 0.00497 0.00248 2.53752 R5 2.66123 0.00044 -0.00321 0.00592 0.00271 2.66393 R6 1.84498 0.00055 0.00005 0.00049 0.00055 1.84552 R7 2.55389 -0.00085 -0.00161 0.00188 0.00027 2.55416 R8 2.72795 0.00108 -0.00066 0.00261 0.00195 2.72990 R9 2.53449 0.00024 0.00240 -0.00378 -0.00137 2.53312 R10 2.45047 0.00065 -0.00225 0.00430 0.00205 2.45252 R11 2.60055 -0.00033 -0.00190 0.00283 0.00093 2.60148 R12 2.50080 0.00042 0.00085 -0.00106 -0.00021 2.50060 R13 2.50147 -0.00019 -0.00366 0.00594 0.00229 2.50376 R14 2.55861 -0.00060 -0.00186 0.00249 0.00063 2.55924 R15 2.19865 0.00016 -0.00075 0.00132 0.00057 2.19922 R16 2.94470 -0.00041 -0.00124 0.00125 0.00001 2.94471 R17 2.92938 -0.00056 -0.00094 0.00048 -0.00047 2.92891 R18 2.89485 0.00030 -0.00025 0.00098 0.00073 2.89558 R19 2.89131 -0.00005 -0.00053 0.00079 0.00026 2.89156 R20 2.83996 -0.00036 -0.00128 0.00153 0.00025 2.84022 R21 2.06922 -0.00057 0.00100 -0.00259 -0.00159 2.06763 R22 2.06447 0.00004 0.00041 -0.00062 -0.00021 2.06426 R23 2.05702 0.00053 0.00072 -0.00037 0.00034 2.05736 R24 2.63576 0.00036 -0.00052 0.00133 0.00081 2.63657 R25 2.63876 -0.00001 -0.00086 0.00146 0.00060 2.63936 R26 2.06140 0.00026 -0.00003 0.00046 0.00043 2.06183 R27 2.06583 -0.00010 0.00015 -0.00040 -0.00025 2.06558 R28 2.06550 0.00004 0.00021 -0.00029 -0.00008 2.06542 R29 2.61825 0.00021 -0.00019 0.00056 0.00037 2.61862 R30 2.62974 0.00019 -0.00036 0.00081 0.00045 2.63019 R31 2.04927 -0.00017 0.00017 -0.00053 -0.00037 2.04890 R32 2.59458 0.00030 0.00011 0.00013 0.00024 2.59482 R33 2.77411 -0.00024 -0.00040 0.00030 -0.00009 2.77402 R34 2.62511 -0.00035 -0.00006 -0.00032 -0.00039 2.62472 R35 2.04834 -0.00004 -0.00024 0.00033 0.00009 2.04843 R36 2.62356 -0.00026 -0.00022 0.00004 -0.00018 2.62338 R37 2.04993 -0.00009 -0.00025 0.00028 0.00003 2.04996 R38 2.04263 -0.00015 -0.00001 -0.00020 -0.00021 2.04241 R39 2.04342 -0.00009 -0.00043 0.00058 0.00015 2.04357 R40 2.65206 0.00012 -0.00146 0.00259 0.00113 2.65319 R41 2.65382 -0.00059 -0.00193 0.00250 0.00057 2.65439 R42 2.04349 -0.00020 -0.00048 0.00049 0.00001 2.04350 R43 2.61827 0.00024 0.00031 -0.00023 0.00008 2.61835 R44 2.05111 -0.00008 0.00063 -0.00118 -0.00055 2.05056 R45 2.61893 0.00032 0.00058 -0.00062 -0.00004 2.61890 R46 2.04959 0.00010 0.00070 -0.00102 -0.00032 2.04927 R47 2.65256 -0.00028 -0.00150 0.00218 0.00068 2.65324 R48 2.05098 -0.00007 0.00009 -0.00025 -0.00016 2.05082 R49 2.65043 -0.00006 -0.00099 0.00159 0.00060 2.65102 R50 2.05135 -0.00012 -0.00002 -0.00015 -0.00018 2.05118 R51 2.69935 0.00009 0.00158 -0.00253 -0.00095 2.69840 A1 1.56172 -0.00003 -0.00189 0.00304 0.00114 1.56286 A2 1.86244 -0.00001 0.00024 -0.00042 -0.00019 1.86226 A3 2.09009 0.00073 -0.00044 0.00229 0.00185 2.09194 A4 1.91261 -0.00027 -0.00124 0.00134 0.00010 1.91271 A5 2.26836 -0.00048 0.00120 -0.00314 -0.00195 2.26641 A6 1.95680 -0.00043 0.00101 -0.00252 -0.00151 1.95529 A7 1.79349 -0.00075 -0.00306 0.00336 0.00030 1.79379 A8 1.79512 -0.00161 -0.00424 0.00328 -0.00095 1.79417 A9 1.88435 -0.00154 -0.00351 0.00123 -0.00230 1.88205 A10 1.90095 0.00080 -0.00070 0.00257 0.00187 1.90283 A11 1.93309 0.00094 0.00276 0.00086 0.00361 1.93671 A12 1.92168 0.00045 0.00076 -0.00156 -0.00080 1.92089 A13 1.90407 0.00149 0.00075 0.00449 0.00523 1.90930 A14 1.91944 -0.00212 -0.00009 -0.00745 -0.00753 1.91191 A15 1.94135 0.00012 -0.00245 0.00409 0.00165 1.94300 A16 1.94740 -0.00023 -0.00293 0.00313 0.00022 1.94762 A17 1.85508 0.00020 0.00154 -0.00011 0.00143 1.85651 A18 1.92705 -0.00011 -0.00179 0.00148 -0.00029 1.92677 A19 1.90664 0.00006 0.00457 -0.00612 -0.00155 1.90508 A20 1.88369 -0.00002 0.00147 -0.00303 -0.00156 1.88212 A21 1.91766 -0.00002 0.00100 -0.00194 -0.00094 1.91672 A22 1.89977 0.00037 0.00235 -0.00026 0.00209 1.90186 A23 1.88536 -0.00033 -0.00032 -0.00305 -0.00338 1.88199 A24 1.89739 0.00010 -0.00280 0.00677 0.00397 1.90136 A25 1.95674 -0.00017 -0.00117 -0.00046 -0.00164 1.95509 A26 1.90619 0.00007 0.00109 -0.00114 -0.00004 1.90614 A27 2.14426 -0.00108 0.00130 -0.00460 -0.00333 2.14093 A28 2.10450 0.00119 -0.00112 0.00441 0.00327 2.10777 A29 2.03442 -0.00012 -0.00018 0.00014 -0.00005 2.03437 A30 1.92155 0.00021 -0.00402 0.00744 0.00342 1.92496 A31 1.92877 0.00004 0.00019 -0.00015 0.00004 1.92881 A32 1.92270 0.00002 0.00119 -0.00197 -0.00077 1.92192 A33 1.89910 -0.00012 0.00108 -0.00216 -0.00108 1.89802 A34 1.89719 -0.00012 0.00044 -0.00119 -0.00075 1.89643 A35 1.89391 -0.00003 0.00120 -0.00214 -0.00094 1.89297 A36 1.98276 0.00026 0.00077 -0.00065 0.00012 1.98288 A37 2.12175 -0.00042 0.00057 -0.00192 -0.00134 2.12041 A38 2.17860 0.00016 -0.00143 0.00271 0.00128 2.17988 A39 2.08149 -0.00004 0.00033 -0.00069 -0.00037 2.08112 A40 2.04580 0.00004 -0.00036 0.00064 0.00027 2.04607 A41 2.15589 -0.00001 0.00002 0.00003 0.00005 2.15593 A42 2.13205 -0.00004 -0.00019 0.00027 0.00008 2.13213 A43 2.05521 0.00057 -0.00261 0.00625 0.00364 2.05885 A44 2.09592 -0.00053 0.00278 -0.00652 -0.00374 2.09218 A45 2.00177 0.00013 -0.00059 0.00124 0.00065 2.00242 A46 2.07529 -0.00025 -0.00287 0.00425 0.00138 2.07667 A47 2.20605 0.00012 0.00342 -0.00546 -0.00204 2.20402 A48 2.04884 -0.00006 0.00080 -0.00152 -0.00071 2.04812 A49 2.11169 -0.00002 0.00056 -0.00102 -0.00046 2.11122 A50 2.12266 0.00008 -0.00136 0.00254 0.00117 2.12384 A51 2.06677 0.00004 0.00120 -0.00197 -0.00078 2.06600 A52 2.12314 -0.00013 0.00080 -0.00171 -0.00091 2.12222 A53 2.09328 0.00008 -0.00200 0.00368 0.00169 2.09496 A54 1.92406 0.00113 0.00348 -0.00314 0.00034 1.92440 A55 2.14087 -0.00026 -0.00066 0.00078 0.00011 2.14098 A56 2.21825 -0.00086 -0.00281 0.00232 -0.00049 2.21775 A57 1.92173 0.00006 0.00069 -0.00111 -0.00041 1.92131 A58 2.11041 -0.00020 0.00065 -0.00170 -0.00105 2.10936 A59 2.25096 0.00015 -0.00134 0.00283 0.00149 2.25245 A60 2.06935 -0.00009 0.00050 -0.00099 -0.00049 2.06886 A61 2.08545 -0.00010 0.00115 -0.00209 -0.00094 2.08450 A62 2.12839 0.00019 -0.00165 0.00308 0.00143 2.12982 A63 2.12329 0.00036 0.00295 -0.00413 -0.00118 2.12211 A64 2.08305 -0.00022 -0.00278 0.00419 0.00141 2.08446 A65 2.07684 -0.00014 -0.00017 -0.00006 -0.00023 2.07661 A66 1.99934 0.00150 0.00499 -0.00482 0.00017 1.99951 A67 2.12442 -0.00071 -0.00181 0.00141 -0.00040 2.12402 A68 2.15939 -0.00079 -0.00318 0.00342 0.00024 2.15963 A69 2.10754 0.00007 0.00027 -0.00027 -0.00000 2.10754 A70 2.09916 0.00004 -0.00113 0.00205 0.00091 2.10008 A71 2.07642 -0.00011 0.00084 -0.00175 -0.00090 2.07551 A72 2.10772 0.00014 -0.00116 0.00226 0.00110 2.10881 A73 2.07319 0.00000 -0.00271 0.00464 0.00193 2.07512 A74 2.10227 -0.00015 0.00388 -0.00690 -0.00303 2.09924 A75 2.08919 0.00000 0.00131 -0.00216 -0.00085 2.08834 A76 2.10173 -0.00002 0.00185 -0.00318 -0.00133 2.10040 A77 2.09225 0.00002 -0.00316 0.00534 0.00218 2.09443 A78 2.08880 0.00001 0.00260 -0.00435 -0.00175 2.08705 A79 2.10268 -0.00003 0.00045 -0.00084 -0.00040 2.10229 A80 2.09170 0.00002 -0.00305 0.00519 0.00214 2.09384 A81 2.09625 -0.00009 -0.00285 0.00459 0.00174 2.09799 A82 2.09258 0.00013 0.00081 -0.00108 -0.00027 2.09231 A83 2.09435 -0.00004 0.00204 -0.00351 -0.00147 2.09288 A84 3.14292 -0.00013 -0.00152 -0.00153 -0.00304 3.13988 A85 3.14074 0.00002 0.00005 0.00066 0.00071 3.14145 D1 0.00306 0.00009 0.00143 0.00097 0.00240 0.00546 D2 -3.12633 0.00001 0.00704 -0.01166 -0.00462 -3.13095 D3 -0.00099 -0.00015 -0.00261 -0.00029 -0.00290 -0.00388 D4 3.12706 -0.00005 -0.00196 0.00141 -0.00056 3.12649 D5 -2.85677 0.00092 0.01661 -0.00846 0.00816 -2.84861 D6 -0.77032 0.00102 0.01510 -0.00817 0.00693 -0.76339 D7 1.34275 -0.00050 0.01627 -0.01519 0.00108 1.34383 D8 3.00137 0.00004 0.00088 0.00076 0.00165 3.00302 D9 0.01027 0.00017 0.00374 -0.00191 0.00185 0.01212 D10 -1.02576 -0.00007 0.00320 -0.00130 0.00190 -1.02387 D11 1.05011 0.00026 0.00180 0.00563 0.00743 1.05754 D12 3.11793 0.00036 0.00423 0.00241 0.00663 3.12456 D13 1.93047 -0.00018 -0.00062 0.00257 0.00196 1.93243 D14 -2.27684 0.00015 -0.00202 0.00951 0.00749 -2.26935 D15 -0.20902 0.00025 0.00041 0.00628 0.00669 -0.20233 D16 -0.01708 -0.00023 -0.00421 0.00161 -0.00259 -0.01967 D17 3.12865 0.00005 -0.00449 0.00799 0.00351 3.13216 D18 -2.98802 -0.00022 -0.00074 -0.00209 -0.00282 -2.99084 D19 0.15771 0.00006 -0.00102 0.00429 0.00328 0.16099 D20 -0.00422 0.00000 0.00020 -0.00135 -0.00115 -0.00537 D21 3.12471 0.00008 -0.00560 0.01172 0.00612 3.13083 D22 0.00350 -0.00012 -0.00233 0.00114 -0.00119 0.00231 D23 -3.12579 -0.00004 0.00056 -0.00114 -0.00057 -3.12636 D24 -0.00038 -0.00008 -0.00228 0.00172 -0.00055 -0.00093 D25 3.13299 -0.00005 -0.00219 0.00245 0.00026 3.13325 D26 0.01560 0.00015 0.00255 -0.00048 0.00208 0.01768 D27 -3.13036 -0.00014 0.00286 -0.00722 -0.00435 -3.13472 D28 -0.00946 -0.00004 -0.00010 -0.00082 -0.00092 -0.01038 D29 3.14055 -0.00007 -0.00020 -0.00154 -0.00175 3.13880 D30 -0.95634 0.00006 0.03480 -0.02270 0.01210 -0.94424 D31 1.20403 -0.00016 0.02858 -0.01548 0.01311 1.21714 D32 -3.02991 -0.00020 0.02971 -0.01751 0.01220 -3.01771 D33 -3.02962 -0.00024 0.03730 -0.02564 0.01166 -3.01796 D34 -0.86925 -0.00046 0.03109 -0.01842 0.01267 -0.85659 D35 1.17999 -0.00050 0.03221 -0.02045 0.01176 1.19175 D36 1.14562 0.00115 0.03647 -0.01833 0.01814 1.16376 D37 -2.97720 0.00092 0.03026 -0.01111 0.01915 -2.95805 D38 -0.92795 0.00089 0.03138 -0.01314 0.01824 -0.90971 D39 1.21509 0.00104 0.01892 0.01737 0.03629 1.25138 D40 -0.86225 0.00054 0.01716 0.01475 0.03191 -0.83034 D41 -2.97140 0.00050 0.01843 0.01190 0.03033 -2.94107 D42 -3.00501 -0.00009 0.01467 0.01948 0.03415 -2.97086 D43 1.20084 -0.00059 0.01292 0.01686 0.02977 1.23061 D44 -0.90831 -0.00063 0.01418 0.01402 0.02819 -0.88012 D45 -0.90632 0.00070 0.01602 0.01933 0.03535 -0.87097 D46 -2.98366 0.00020 0.01427 0.01671 0.03097 -2.95269 D47 1.19038 0.00016 0.01553 0.01386 0.02939 1.21977 D48 -3.09430 0.00052 0.03544 0.02866 0.06410 -3.03019 D49 0.04264 0.00020 0.03574 0.01595 0.05169 0.09434 D50 1.11713 0.00091 0.03763 0.02384 0.06146 1.17858 D51 -2.02912 0.00059 0.03792 0.01113 0.04905 -1.98007 D52 -0.99219 0.00073 0.03628 0.02755 0.06384 -0.92835 D53 2.14475 0.00041 0.03658 0.01485 0.05143 2.19618 D54 1.12456 -0.00024 -0.00503 0.00109 -0.00394 1.12062 D55 -0.97382 -0.00026 -0.00390 -0.00093 -0.00484 -0.97866 D56 -3.06648 -0.00025 -0.00628 0.00309 -0.00320 -3.06968 D57 -1.04733 0.00005 0.00175 -0.00696 -0.00521 -1.05254 D58 3.13747 0.00003 0.00288 -0.00898 -0.00610 3.13137 D59 1.04481 0.00004 0.00050 -0.00496 -0.00446 1.04034 D60 -3.11624 0.00011 -0.00179 -0.00039 -0.00217 -3.11841 D61 1.06857 0.00009 -0.00066 -0.00241 -0.00307 1.06550 D62 -1.02410 0.00010 -0.00304 0.00161 -0.00143 -1.02553 D63 1.89159 0.00004 -0.00098 -0.00044 -0.00142 1.89018 D64 -1.23638 -0.00006 0.00525 -0.01450 -0.00924 -1.24562 D65 -2.22317 -0.00006 -0.00751 0.00819 0.00067 -2.22250 D66 0.93204 -0.00015 -0.00127 -0.00588 -0.00715 0.92489 D67 -0.14031 -0.00006 -0.00210 -0.00023 -0.00233 -0.14264 D68 3.01490 -0.00016 0.00413 -0.01429 -0.01015 3.00475 D69 -0.00664 0.00026 0.00342 -0.00195 0.00148 -0.00515 D70 3.13093 -0.00014 0.00083 -0.00715 -0.00630 3.12464 D71 3.13944 0.00057 0.00313 0.01027 0.01340 -3.13035 D72 -0.00618 0.00017 0.00054 0.00507 0.00562 -0.00056 D73 -3.13342 0.00014 -0.00093 0.00696 0.00605 -3.12737 D74 0.01111 0.00037 0.00185 0.00832 0.01019 0.02131 D75 0.00380 -0.00017 -0.00065 -0.00498 -0.00564 -0.00184 D76 -3.13485 0.00006 0.00213 -0.00363 -0.00150 -3.13635 D77 -3.14146 -0.00045 -0.00295 -0.00668 -0.00962 3.13211 D78 0.00158 -0.00036 -0.00213 -0.00550 -0.00763 -0.00605 D79 0.00408 -0.00006 -0.00041 -0.00157 -0.00198 0.00210 D80 -3.13606 0.00003 0.00041 -0.00039 0.00001 -3.13605 D81 0.00043 0.00007 0.00064 0.00149 0.00213 0.00256 D82 3.14090 0.00011 0.00040 0.00265 0.00305 -3.13924 D83 3.13901 -0.00016 -0.00223 0.00013 -0.00208 3.13694 D84 -0.00370 -0.00012 -0.00247 0.00129 -0.00116 -0.00486 D85 -0.00113 0.00019 0.00336 -0.00040 0.00296 0.00183 D86 -3.12777 0.00008 0.00263 -0.00222 0.00040 -3.12736 D87 3.12708 0.00009 0.00013 0.00217 0.00231 3.12939 D88 0.00044 -0.00001 -0.00059 0.00035 -0.00024 0.00020 D89 -2.95364 -0.00006 -0.00061 -0.00134 -0.00196 -2.95560 D90 0.19164 -0.00010 -0.00069 -0.00222 -0.00290 0.18874 D91 0.20184 0.00003 0.00271 -0.00398 -0.00128 0.20056 D92 -2.93606 -0.00000 0.00263 -0.00486 -0.00223 -2.93829 D93 -3.14068 -0.00001 -0.00062 0.00100 0.00038 -3.14030 D94 0.00057 -0.00005 0.00037 -0.00227 -0.00191 -0.00133 D95 -0.00054 -0.00010 -0.00144 -0.00019 -0.00163 -0.00217 D96 3.14071 -0.00014 -0.00045 -0.00346 -0.00391 3.13680 D97 3.13852 0.00000 0.00051 -0.00099 -0.00048 3.13804 D98 -0.00273 0.00005 -0.00048 0.00231 0.00182 -0.00090 D99 -0.00197 -0.00004 0.00074 -0.00213 -0.00138 -0.00335 D100 3.13997 0.00000 -0.00025 0.00117 0.00092 3.14089 D101 -3.12923 -0.00004 0.00059 -0.00201 -0.00142 -3.13066 D102 0.02533 -0.00003 0.00229 -0.00459 -0.00230 0.02303 D103 0.00868 -0.00000 0.00066 -0.00113 -0.00047 0.00821 D104 -3.11994 0.00001 0.00236 -0.00372 -0.00135 -3.12129 D105 3.13115 0.00004 -0.00093 0.00251 0.00159 3.13274 D106 -0.00650 0.00003 -0.00173 0.00361 0.00188 -0.00462 D107 -0.00685 0.00000 -0.00101 0.00167 0.00066 -0.00619 D108 3.13868 -0.00001 -0.00181 0.00277 0.00096 3.13964 D109 -0.00453 -0.00000 0.00016 -0.00031 -0.00014 -0.00467 D110 -3.13993 0.00001 0.00071 -0.00084 -0.00014 -3.14006 D111 3.12426 -0.00001 -0.00154 0.00228 0.00074 3.12500 D112 -0.01114 0.00000 -0.00100 0.00174 0.00074 -0.01040 D113 0.00090 0.00000 0.00053 -0.00077 -0.00024 0.00067 D114 -3.13773 -0.00001 -0.00024 0.00004 -0.00019 -3.13792 D115 3.13848 0.00001 0.00134 -0.00186 -0.00052 3.13796 D116 -0.00014 -0.00000 0.00057 -0.00105 -0.00048 -0.00062 D117 -0.00156 0.00001 -0.00064 0.00121 0.00057 -0.00099 D118 -3.14114 0.00003 0.00016 0.00044 0.00061 -3.14053 D119 3.13387 -0.00001 -0.00116 0.00172 0.00056 3.13443 D120 -0.00571 0.00001 -0.00035 0.00095 0.00059 -0.00511 D121 0.00336 -0.00001 0.00029 -0.00068 -0.00039 0.00298 D122 -3.14025 -0.00003 -0.00051 0.00010 -0.00042 -3.14067 D123 -3.14118 0.00001 0.00106 -0.00150 -0.00043 3.14158 D124 -0.00160 -0.00001 0.00025 -0.00072 -0.00047 -0.00207 Item Value Threshold Converged? Maximum Force 0.002116 0.000002 NO RMS Force 0.000418 0.000001 NO Maximum Displacement 0.297896 0.000006 NO RMS Displacement 0.054227 0.000004 NO Predicted change in Energy=-2.127622D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.772288 -1.637918 2.622120 2 9 0 -3.563814 -0.945243 1.761636 3 9 0 -6.953240 -0.894938 -1.474176 4 8 0 -0.764988 0.280963 -1.211090 5 7 0 -2.156365 1.982566 0.763845 6 7 0 1.561918 -1.064835 0.253094 7 7 0 -1.882723 2.705590 -0.344841 8 7 0 -3.769056 3.453807 0.633417 9 7 0 8.629101 0.928127 -1.730409 10 6 0 -1.492857 -0.209889 -0.108137 11 6 0 -0.869206 -1.576843 0.305033 12 6 0 -1.380583 0.800854 1.061489 13 6 0 -2.967750 -0.412367 -0.470847 14 6 0 -0.806051 -2.541005 -0.881458 15 6 0 0.495072 -1.401750 0.910865 16 6 0 -3.933501 -0.765628 0.472099 17 6 0 -3.412976 -0.227726 -1.781731 18 6 0 2.664198 -0.967366 1.072011 19 6 0 -5.274794 -0.934262 0.167627 20 6 0 -4.748363 -0.387535 -2.140085 21 6 0 -3.288209 2.430981 1.324839 22 6 0 2.422841 -1.243012 2.395348 23 6 0 -5.658794 -0.739194 -1.152846 24 6 0 3.952323 -0.575336 0.487278 25 6 0 -2.878743 3.576075 -0.379745 26 6 0 5.149489 -0.670296 1.214612 27 6 0 3.993075 -0.089848 -0.830167 28 6 0 6.354141 -0.283268 0.649967 29 6 0 5.191813 0.298274 -1.407227 30 6 0 6.379431 0.204296 -0.666449 31 6 0 7.618398 0.603296 -1.253604 32 1 0 -1.525900 -1.995728 1.073429 33 1 0 -0.333189 1.085461 1.184837 34 1 0 -1.751538 0.385432 1.996958 35 1 0 -0.136504 -2.151862 -1.650038 36 1 0 -1.799155 -2.677801 -1.317121 37 1 0 -0.434304 -3.515469 -0.554627 38 1 0 -0.976782 1.231335 -1.286587 39 1 0 -2.680530 0.042415 -2.534130 40 1 0 -5.991177 -1.204519 0.934945 41 1 0 -5.083760 -0.243886 -3.161676 42 1 0 -3.707468 1.995716 2.220881 43 1 0 3.108792 -1.225179 3.231172 44 1 0 -2.954248 4.322168 -1.158858 45 1 0 5.145851 -1.059977 2.227333 46 1 0 3.067841 -0.018806 -1.391305 47 1 0 7.275773 -0.360825 1.217717 48 1 0 5.215821 0.675775 -2.424621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.474596 0.000000 3 F 8.775845 4.686281 0.000000 4 O 4.553989 4.263110 6.304477 0.000000 5 N 5.013791 3.398317 6.024847 2.954954 0.000000 6 N 2.562074 5.344448 8.690238 3.060963 4.834579 7 N 5.892199 4.537829 6.320550 2.806873 1.351602 8 N 7.106645 4.546057 5.787276 4.742739 2.186854 9 N 9.341232 12.820728 15.690717 9.430664 11.120226 10 C 3.824193 2.885421 5.670198 1.409693 2.451011 11 C 2.840268 3.127543 6.375426 2.400194 3.812700 12 C 3.608050 2.881936 6.352938 2.411195 1.444602 13 C 5.005627 2.371334 4.138076 2.425043 2.813986 14 C 3.947376 4.139765 6.391305 2.841452 4.999307 15 C 1.749576 4.172141 7.837260 2.986966 4.301782 16 C 5.246706 1.353454 3.594932 3.737373 3.285711 17 C 6.236904 3.618429 3.615693 2.756127 3.597835 18 C 2.536100 6.266116 9.949042 4.304671 5.659938 19 C 6.564059 2.338469 2.348244 4.869907 4.311376 20 C 7.397273 4.115535 2.358469 4.144539 4.557263 21 C 5.892921 3.415499 5.685832 4.173747 1.340471 22 C 1.712222 6.027462 10.149152 5.048876 5.833977 23 C 7.511117 3.595220 1.342796 4.999345 4.832048 24 C 3.974828 7.632373 11.085159 5.086326 6.628380 25 C 7.037538 5.049470 6.147298 4.002107 2.090191 26 C 4.698645 8.734786 12.399844 6.462969 7.785652 27 C 4.968730 8.034657 10.994760 4.787668 6.682170 28 C 6.073018 10.001992 13.489719 7.379965 8.807707 29 C 6.286229 9.394095 12.203711 5.960054 7.845134 30 C 6.756367 10.299765 13.402271 7.165559 8.835599 31 C 8.180067 11.684669 14.650119 8.389687 10.075638 32 H 2.794304 2.393792 6.095741 3.313810 4.039821 33 H 3.271797 3.859195 7.403878 2.564007 2.075091 34 H 3.294613 2.260623 6.383246 3.357941 2.057982 35 H 4.397883 4.984165 6.933879 2.550745 5.196168 36 H 4.817810 3.948990 5.455993 3.136085 5.116350 37 H 3.882368 4.665294 7.085851 3.866935 5.910351 38 H 5.154595 4.552130 6.346203 0.976609 2.481942 39 H 6.429027 4.495471 4.500909 2.340223 3.862068 40 H 6.984185 2.577350 2.612522 5.841675 4.989245 41 H 8.347989 5.200110 2.601246 4.767814 5.379261 42 H 5.782085 2.980064 5.704767 4.834976 2.128155 43 H 2.449602 6.838243 11.112779 6.083446 6.640723 44 H 7.981572 6.053633 6.581000 4.596404 3.131636 45 H 4.429213 8.722861 12.653712 6.968421 8.044951 46 H 4.898843 7.401227 10.059649 3.848755 5.995206 47 H 6.774853 10.868947 14.491252 8.424062 9.729476 48 H 7.111101 9.860752 12.306768 6.115440 8.137761 6 7 8 9 10 6 N 0.000000 7 N 5.141905 0.000000 8 N 6.998718 2.252791 0.000000 9 N 7.606002 10.750704 12.871715 0.000000 10 C 3.192659 2.950939 4.376488 10.314111 0.000000 11 C 2.484997 4.448459 5.815875 10.031736 1.558272 12 C 3.576676 2.420316 3.595304 10.392529 1.549913 13 C 4.633325 3.303759 4.099852 11.741822 1.532275 14 C 3.012236 5.382745 6.856531 10.088493 2.550261 15 C 1.297819 4.909272 6.468091 8.863807 2.531948 16 C 5.507914 4.113689 4.225718 12.866189 2.569487 17 C 5.439745 3.607031 4.417399 12.097531 2.547173 18 C 1.376644 6.014364 7.818305 6.857588 4.387212 19 C 6.838493 5.001729 4.662548 14.155894 3.860545 20 C 6.782749 4.582818 4.838105 13.448247 3.841705 21 C 6.073969 2.199689 1.324934 12.394168 3.500129 22 C 2.315641 6.452750 7.968946 7.762305 4.761037 23 C 7.363517 5.174758 4.933872 14.396440 4.327425 24 C 2.451222 6.745714 8.710628 5.389879 5.489814 25 C 6.454301 1.323260 1.354291 11.885554 4.040788 26 C 3.735084 7.954905 9.843092 4.830715 6.788403 27 C 2.834533 6.524954 8.657381 4.831092 5.534545 28 C 4.871731 8.818665 10.790974 3.508434 7.883875 29 C 4.217923 7.548040 9.716933 3.509432 6.828666 30 C 5.066033 8.638466 10.735025 2.591709 7.902923 31 C 6.460166 9.773269 11.889507 1.163778 9.218912 32 H 3.327782 4.923536 5.909551 10.933183 2.141591 33 H 3.013860 2.713999 4.209312 9.425819 2.166689 34 H 4.015387 3.299146 3.917211 11.042892 2.202896 35 H 2.772756 5.324252 7.059258 9.291320 2.826378 36 H 4.045249 5.471125 6.729169 11.041832 2.765149 37 H 3.262349 6.390892 7.816829 10.162348 3.499535 38 H 3.753400 1.970036 4.052480 9.620910 1.931892 39 H 5.195477 3.538642 4.780777 11.372696 2.712871 40 H 7.585095 5.814309 5.169984 15.013488 4.723578 41 H 7.516624 5.184651 5.459314 13.837077 4.713793 42 H 6.403560 3.227467 2.156354 12.997822 3.897886 43 H 3.359685 7.290681 8.714702 7.728378 5.775549 44 H 7.170019 2.103358 2.151793 12.083881 4.876394 45 H 4.091727 8.378331 10.118814 5.634652 7.088690 46 H 2.462931 5.746782 7.931059 5.651486 4.741624 47 H 5.837317 9.783789 11.699618 3.490608 8.869585 48 H 4.852926 7.670395 9.889240 3.492291 7.152402 11 12 13 14 15 11 C 0.000000 12 C 2.546993 0.000000 13 C 2.522277 2.517749 0.000000 14 C 1.530150 3.908088 3.061478 0.000000 15 C 1.502978 2.896935 3.857349 2.490632 0.000000 16 C 3.174254 3.052644 1.395211 3.842528 4.495490 17 C 3.556046 3.643144 1.396687 3.599696 4.888890 18 C 3.666696 4.414404 5.865772 4.281941 2.218055 19 C 4.454324 4.355973 2.449995 4.863319 5.836292 20 C 4.737185 4.796279 2.440811 4.665126 6.150654 21 C 4.791058 2.523035 3.378138 5.979089 5.401335 22 C 3.913877 4.519137 6.161455 4.779958 2.438275 23 C 5.076142 5.057481 2.795291 5.183559 6.524412 24 C 4.927815 5.537463 6.987988 5.327233 3.579800 25 C 5.573125 3.467490 3.990475 6.478151 6.150369 26 C 6.154174 6.695489 8.294389 6.584947 4.721323 27 C 5.209761 5.766100 6.977551 5.389102 4.121687 28 C 7.346363 7.821165 9.389918 7.662310 5.970574 29 C 6.571442 7.038717 8.243804 6.656750 5.506633 30 C 7.527215 7.972419 9.369543 7.695068 6.300237 31 C 8.900661 9.294102 10.663527 8.999804 7.710182 32 H 1.094142 2.800380 2.640218 2.153391 2.112715 33 H 2.854686 1.092359 3.453359 4.200528 2.635772 34 H 2.737087 1.088708 2.864562 4.212275 3.069345 35 H 2.165594 4.197456 3.525945 1.091073 2.742222 36 H 2.169861 4.234859 2.685886 1.093055 3.443211 37 H 2.164815 4.705095 4.006820 1.092974 2.734815 38 H 3.229658 2.421122 2.707609 3.797872 3.732062 39 H 3.736808 3.897893 2.132243 3.594309 4.902861 40 H 5.173973 5.029424 3.427077 5.654294 6.489291 41 H 5.617589 5.713154 3.427309 5.364228 7.003542 42 H 4.948675 2.861168 3.686658 6.214867 5.560599 43 H 4.950800 5.382083 7.161702 5.828475 3.499505 44 H 6.425629 4.450395 4.784284 7.196864 6.996056 45 H 6.335874 6.885944 8.574970 6.876276 4.845580 46 H 4.561291 5.145533 6.118047 4.650642 3.719094 47 H 8.285672 8.735353 10.381891 8.629925 6.866992 48 H 7.039378 7.461980 8.483639 6.999426 6.142234 16 17 18 19 20 16 C 0.000000 17 C 2.374875 0.000000 18 C 6.627988 6.754477 0.000000 19 C 1.385716 2.786675 7.990407 0.000000 20 C 2.762329 1.391839 8.099373 2.429317 0.000000 21 C 3.370738 4.090852 6.858851 4.075601 4.699126 22 C 6.658068 7.248142 1.373118 8.019455 8.528082 23 C 2.370186 2.387633 8.618251 1.388942 1.388232 24 C 7.888134 7.714717 1.467946 9.239626 9.090668 25 C 4.548465 4.088994 7.312636 5.136518 4.722762 26 C 9.113788 9.082387 2.507042 10.480055 10.454733 27 C 8.061215 7.468205 2.480773 9.359596 8.844052 28 C 10.300480 10.065427 3.776478 11.657126 11.448182 29 C 9.377372 8.628982 3.759961 10.655946 9.990722 30 C 10.420826 9.865178 4.265911 11.739377 11.240537 31 C 11.760033 11.075230 5.693818 13.062097 12.438021 32 H 2.769709 3.852120 4.314447 4.000174 4.826721 33 H 4.110568 4.473262 3.634716 5.434469 5.720016 34 H 2.900189 4.173108 4.710023 4.183465 5.166582 35 H 4.565336 3.801961 4.081240 5.584665 4.962080 36 H 3.378335 2.970379 5.343694 4.162268 3.823666 37 H 4.567294 4.602991 4.328914 5.533048 5.559565 38 H 3.977817 2.882546 4.863539 5.027670 4.192139 39 H 3.355634 1.084231 6.526104 3.870865 2.148502 40 H 2.154270 3.870603 8.659708 1.083982 3.415825 41 H 3.847029 2.167032 8.858803 3.405492 1.084792 42 H 3.276332 4.588172 7.120245 3.906038 5.077536 43 H 7.577438 8.285986 2.219483 8.930535 9.554420 44 H 5.431816 4.615186 8.032614 5.896996 5.134487 45 H 9.252142 9.487822 2.738968 10.622996 10.836144 46 H 7.283461 6.495927 2.670322 8.536269 7.860641 47 H 11.241336 11.102421 4.653573 12.607468 12.484206 48 H 9.704572 8.699756 4.630025 10.925428 10.024797 21 22 23 24 25 21 C 0.000000 22 C 6.874614 0.000000 23 C 4.669969 8.840608 0.000000 24 C 7.884463 2.534923 9.751431 0.000000 25 C 2.093922 7.683198 5.191138 8.040485 0.000000 26 C 8.990263 3.026012 11.064746 1.404009 9.220963 27 C 8.000984 3.768205 9.679067 1.404642 7.801523 28 C 10.039797 4.407105 12.156011 2.424975 10.059870 29 C 9.160972 4.949984 10.903060 2.426660 8.771179 30 C 10.118628 5.208062 12.084933 2.798172 9.857225 31 C 11.355302 6.611922 13.345270 4.226103 10.944908 32 H 4.771236 4.231620 4.859629 5.689641 5.914971 33 H 3.249949 3.805631 6.095588 4.648704 3.889848 34 H 2.645255 4.498443 5.143219 5.977980 4.135155 35 H 6.307582 4.872516 5.721758 4.875660 6.476324 36 H 5.941119 5.802267 4.322267 6.384020 6.415228 37 H 6.858384 4.693580 5.946500 5.382605 7.503056 38 H 3.688007 5.588960 5.081546 5.541365 3.152400 39 H 4.578883 7.210858 3.374746 7.314729 4.143358 40 H 4.546967 8.539904 2.164689 9.973437 5.854035 41 H 5.523381 9.392967 2.147415 9.750667 5.214724 42 H 1.080798 6.935452 4.761244 8.263660 3.153977 43 H 7.610731 1.081410 9.814599 2.943263 8.481823 44 H 3.139565 8.515674 5.738640 8.625314 1.081376 45 H 9.172495 2.734322 11.325585 2.164990 9.627250 46 H 7.333367 4.031556 8.759565 2.149676 7.021986 47 H 10.927185 5.071095 13.155445 3.409527 11.007509 48 H 9.458210 5.891908 11.039782 3.411871 8.838282 26 27 28 29 30 26 C 0.000000 27 C 2.419780 0.000000 28 C 1.385569 2.793357 0.000000 29 C 2.795346 1.385861 2.433361 0.000000 30 C 2.411651 2.409983 1.404034 1.402861 0.000000 31 C 3.716132 3.715200 2.451107 2.450500 1.427932 32 H 6.807167 6.141266 8.075078 7.519559 8.388179 33 H 5.757025 4.915095 6.846889 6.153382 7.018760 34 H 7.025013 6.420211 8.244003 7.733447 8.557991 35 H 6.192172 4.688018 7.135135 5.869675 6.998310 36 H 7.663120 6.362747 8.722354 7.598604 8.695926 37 H 6.511833 5.604684 7.614536 6.850164 7.763771 38 H 6.885013 5.162686 7.732186 6.239930 7.453405 39 H 8.710352 6.888976 9.584875 7.956706 9.251883 40 H 11.156973 10.200166 12.382923 11.524036 12.553133 41 H 11.137914 9.372758 12.056358 10.438363 11.740178 42 H 9.304079 8.541477 10.435397 9.759184 10.643843 43 H 2.922132 4.308760 4.252306 5.307978 5.285067 44 H 9.809619 8.236458 10.541727 9.089100 10.213565 45 H 1.085112 3.408570 2.133383 3.880333 3.390292 46 H 3.398309 1.084427 3.877693 2.147569 3.397326 47 H 2.148688 3.878577 1.085246 3.415791 2.161683 48 H 3.880764 2.150249 3.415938 1.085438 2.160428 31 32 33 34 35 31 C 0.000000 32 H 9.787144 0.000000 33 H 8.331039 3.305858 0.000000 34 H 9.920147 2.563931 1.778003 0.000000 35 H 8.239330 3.061384 4.307605 4.727238 0.000000 36 H 9.972960 2.500924 4.750893 4.513179 1.775346 37 H 9.071868 2.480274 4.919808 4.843834 1.774270 38 H 8.618157 4.035486 2.558013 3.478142 3.504880 39 H 10.393376 4.301358 4.519809 4.638043 3.473980 40 H 13.902462 4.536947 6.108950 4.650844 6.469682 41 H 12.872578 5.802020 6.574744 6.173431 5.513688 42 H 11.928374 4.691216 3.645231 2.543387 6.703596 43 H 6.617634 5.170103 4.623178 5.266893 5.934383 44 H 11.208026 6.851211 4.779030 5.186866 7.077712 45 H 4.582236 6.835158 5.975750 7.050976 6.643004 46 H 4.594947 5.575445 4.407144 5.905095 3.858069 47 H 2.674762 8.953389 7.745265 9.091560 8.147005 48 H 2.673745 8.051340 6.632311 8.257043 6.102695 36 37 38 39 40 36 H 0.000000 37 H 1.773669 0.000000 38 H 3.994819 4.833446 0.000000 39 H 3.107653 4.650000 2.423356 0.000000 40 H 4.981506 6.199850 6.001062 4.954765 0.000000 41 H 4.484970 6.254390 4.749685 2.500259 4.304477 42 H 6.164485 6.984999 4.510350 5.242147 4.136479 43 H 6.847264 5.668442 6.567840 8.268117 9.385228 44 H 7.096397 8.254924 3.671503 4.503619 6.644638 45 H 7.963267 6.701259 7.421886 9.227082 11.212696 46 H 5.546477 5.019133 4.234713 5.861192 9.427786 47 H 9.702994 8.516940 8.769901 10.647391 13.296756 48 H 7.853847 7.279238 6.320767 7.922468 11.849851 41 42 43 44 45 41 H 0.000000 42 H 5.990152 0.000000 43 H 10.437880 7.606329 0.000000 44 H 5.421711 4.171613 9.316967 0.000000 45 H 11.591047 9.365819 2.276971 10.297834 0.000000 46 H 8.344667 7.937947 4.777479 7.427224 4.300780 47 H 13.113001 11.277907 4.707955 11.499211 2.458598 48 H 10.366792 10.146330 6.327811 9.035949 4.965724 46 47 48 46 H 0.000000 47 H 4.962929 0.000000 48 H 2.482741 4.310983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2884155 0.0626083 0.0600470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1058443872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0514440518 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.004115 0.009162 0.004961 Rot= 1.000000 -0.000237 -0.000106 0.000630 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2480 1009. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 1461 487. Error on total polarization charges = 0.01043 SCF Done: E(RAPFD) = -1794.26254120 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000329300 -0.000005825 0.000044168 2 9 -0.000292265 -0.000619680 0.000238554 3 9 0.000066834 -0.000055558 0.000061993 4 8 -0.000154611 0.000174595 0.000077456 5 7 0.000631553 0.001109278 -0.000719941 6 7 0.000338503 0.000245172 0.000196304 7 7 0.001151237 -0.001272702 -0.000523902 8 7 -0.000862860 0.000247882 0.000530251 9 7 -0.000482688 -0.000111287 0.000147544 10 6 -0.000203764 -0.000165473 0.000390621 11 6 -0.000040045 0.000569667 -0.000702734 12 6 0.000439137 0.000325798 -0.000000776 13 6 0.000052756 0.000194241 -0.000728620 14 6 0.000110113 0.000265742 0.000097696 15 6 0.000486503 0.000038515 0.000077171 16 6 0.000002267 -0.000134942 -0.000368564 17 6 0.000414268 -0.000375123 0.000525656 18 6 -0.000282590 -0.000029833 -0.000651356 19 6 -0.000163792 -0.000000780 -0.000253627 20 6 -0.000207953 -0.000120828 0.000243353 21 6 -0.000003231 0.001396020 -0.001292181 22 6 -0.000101488 -0.000050333 0.000138945 23 6 0.000031127 0.000139385 -0.000034322 24 6 -0.000026207 0.000121523 -0.000379657 25 6 -0.000196528 -0.001526099 0.002079862 26 6 -0.000312711 0.000187283 -0.000489009 27 6 -0.000315831 -0.000401303 0.000880013 28 6 -0.000287473 0.000175618 -0.000577609 29 6 0.000394119 -0.000125762 0.000598619 30 6 -0.000034773 -0.000029336 0.000141953 31 6 0.000995193 0.000199560 -0.000276607 32 1 -0.000576839 -0.000077121 0.000363954 33 1 0.000138327 -0.000078669 -0.000099688 34 1 0.000285928 0.000156864 -0.000118621 35 1 0.000047414 0.000124909 0.000071268 36 1 -0.000096074 0.000041099 0.000011156 37 1 0.000109142 -0.000061730 -0.000021537 38 1 -0.000471767 -0.000515171 0.000239149 39 1 0.000249665 0.000101225 0.000067330 40 1 0.000033455 0.000040320 -0.000093516 41 1 0.000005998 0.000001546 0.000151194 42 1 -0.000212324 0.000068408 -0.000172010 43 1 -0.000163304 0.000052305 -0.000094333 44 1 -0.000051119 -0.000078257 0.000204832 45 1 -0.000029739 -0.000086262 0.000062396 46 1 -0.000317138 -0.000103172 0.000055128 47 1 0.000086332 0.000077404 -0.000205974 48 1 0.000146545 -0.000029109 0.000108016 ------------------------------------------------------------------- Cartesian Forces: Max 0.002079862 RMS 0.000433846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001724260 RMS 0.000416531 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.26D-05 DEPred=-2.13D-04 R= 3.41D-01 Trust test= 3.41D-01 RLast= 1.81D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00247 0.00265 0.00374 0.00664 0.00741 Eigenvalues --- 0.01104 0.01190 0.01261 0.01435 0.01680 Eigenvalues --- 0.01694 0.01700 0.01739 0.01779 0.01796 Eigenvalues --- 0.01983 0.02051 0.02062 0.02123 0.02131 Eigenvalues --- 0.02160 0.02166 0.02170 0.02174 0.02187 Eigenvalues --- 0.02197 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02247 0.02259 0.02296 0.02359 0.02425 Eigenvalues --- 0.02500 0.02558 0.02564 0.03902 0.04686 Eigenvalues --- 0.04809 0.05407 0.05420 0.05639 0.05681 Eigenvalues --- 0.05857 0.06363 0.07012 0.09055 0.12506 Eigenvalues --- 0.13682 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16169 0.16778 Eigenvalues --- 0.16876 0.18133 0.20002 0.21499 0.22003 Eigenvalues --- 0.22264 0.22552 0.23337 0.23630 0.23858 Eigenvalues --- 0.23930 0.24446 0.24638 0.24703 0.24818 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26538 0.26921 0.28054 0.29229 0.29329 Eigenvalues --- 0.29445 0.30936 0.32352 0.32863 0.34359 Eigenvalues --- 0.34437 0.34457 0.34495 0.34719 0.35109 Eigenvalues --- 0.35260 0.35337 0.35346 0.35399 0.35457 Eigenvalues --- 0.35497 0.35561 0.35878 0.35882 0.35931 Eigenvalues --- 0.36104 0.39072 0.40976 0.41513 0.42186 Eigenvalues --- 0.42473 0.42925 0.43844 0.45246 0.45641 Eigenvalues --- 0.46547 0.46877 0.47251 0.47356 0.47435 Eigenvalues --- 0.47647 0.47869 0.48192 0.49589 0.51788 Eigenvalues --- 0.52255 0.52659 0.55418 0.56021 0.59603 Eigenvalues --- 0.61269 0.64941 1.25718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.85098813D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.34083 0.36130 0.29787 Iteration 1 RMS(Cart)= 0.02859770 RMS(Int)= 0.00013441 Iteration 2 RMS(Cart)= 0.00028678 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30622 -0.00018 0.00223 -0.00285 -0.00063 3.30559 R2 3.23563 0.00008 0.00233 -0.00250 -0.00018 3.23545 R3 2.55766 0.00023 0.00245 -0.00260 -0.00015 2.55751 R4 2.53752 -0.00007 -0.00288 0.00322 0.00034 2.53786 R5 2.66393 -0.00069 -0.00339 0.00306 -0.00034 2.66360 R6 1.84552 -0.00042 -0.00033 0.00014 -0.00019 1.84533 R7 2.55416 -0.00147 -0.00098 -0.00035 -0.00133 2.55283 R8 2.72990 -0.00030 -0.00161 0.00176 0.00014 2.73005 R9 2.53312 0.00058 0.00211 -0.00169 0.00041 2.53353 R10 2.45252 -0.00028 -0.00248 0.00257 0.00010 2.45262 R11 2.60148 -0.00083 -0.00156 0.00080 -0.00077 2.60071 R12 2.50060 0.00035 0.00056 -0.00024 0.00032 2.50092 R13 2.50376 -0.00143 -0.00334 0.00244 -0.00090 2.50286 R14 2.55924 -0.00044 -0.00135 0.00087 -0.00047 2.55877 R15 2.19922 -0.00051 -0.00075 0.00064 -0.00012 2.19910 R16 2.94471 -0.00123 -0.00063 -0.00162 -0.00225 2.94246 R17 2.92891 0.00022 -0.00016 0.00025 0.00009 2.92900 R18 2.89558 -0.00003 -0.00061 0.00075 0.00014 2.89572 R19 2.89156 -0.00035 -0.00044 -0.00011 -0.00054 2.89102 R20 2.84022 -0.00028 -0.00081 0.00031 -0.00050 2.83972 R21 2.06763 0.00063 0.00155 -0.00105 0.00050 2.06813 R22 2.06426 0.00010 0.00034 -0.00022 0.00013 2.06439 R23 2.05736 -0.00026 0.00013 -0.00027 -0.00013 2.05723 R24 2.63657 0.00044 -0.00080 0.00142 0.00062 2.63719 R25 2.63936 -0.00079 -0.00083 0.00010 -0.00072 2.63863 R26 2.06183 0.00002 -0.00030 0.00046 0.00016 2.06199 R27 2.06558 0.00008 0.00024 -0.00019 0.00005 2.06562 R28 2.06542 0.00009 0.00016 -0.00004 0.00012 2.06554 R29 2.61862 0.00014 -0.00034 0.00058 0.00024 2.61886 R30 2.63019 0.00007 -0.00048 0.00061 0.00013 2.63033 R31 2.04890 0.00015 0.00032 -0.00022 0.00010 2.04900 R32 2.59482 0.00028 -0.00011 0.00046 0.00035 2.59517 R33 2.77402 -0.00023 -0.00014 -0.00024 -0.00038 2.77364 R34 2.62472 -0.00038 0.00022 -0.00071 -0.00049 2.62423 R35 2.04843 -0.00010 -0.00018 0.00005 -0.00013 2.04830 R36 2.62338 -0.00038 0.00001 -0.00048 -0.00047 2.62291 R37 2.04996 -0.00014 -0.00015 -0.00006 -0.00021 2.04975 R38 2.04241 -0.00009 0.00013 -0.00032 -0.00018 2.04223 R39 2.04357 -0.00017 -0.00031 0.00007 -0.00024 2.04333 R40 2.65319 -0.00034 -0.00148 0.00126 -0.00021 2.65298 R41 2.65439 -0.00107 -0.00134 0.00016 -0.00118 2.65321 R42 2.04350 -0.00020 -0.00025 -0.00006 -0.00031 2.04319 R43 2.61835 0.00028 0.00010 0.00023 0.00034 2.61868 R44 2.05056 0.00009 0.00068 -0.00064 0.00004 2.05061 R45 2.61890 0.00049 0.00032 0.00022 0.00054 2.61943 R46 2.04927 0.00023 0.00056 -0.00025 0.00031 2.04957 R47 2.65324 -0.00070 -0.00120 0.00049 -0.00071 2.65253 R48 2.05082 -0.00004 0.00015 -0.00024 -0.00009 2.05073 R49 2.65102 -0.00036 -0.00089 0.00057 -0.00032 2.65071 R50 2.05118 -0.00011 0.00010 -0.00030 -0.00020 2.05098 R51 2.69840 0.00052 0.00141 -0.00090 0.00051 2.69891 A1 1.56286 -0.00040 -0.00170 0.00118 -0.00052 1.56234 A2 1.86226 -0.00094 0.00024 -0.00295 -0.00271 1.85955 A3 2.09194 -0.00089 -0.00144 0.00019 -0.00125 2.09069 A4 1.91271 0.00040 -0.00069 0.00118 0.00049 1.91319 A5 2.26641 0.00047 0.00188 -0.00155 0.00033 2.26674 A6 1.95529 -0.00006 0.00150 -0.00207 -0.00057 1.95471 A7 1.79379 -0.00143 -0.00173 -0.00122 -0.00295 1.79084 A8 1.79417 -0.00142 -0.00149 -0.00229 -0.00378 1.79038 A9 1.88205 0.00064 -0.00024 -0.00133 -0.00158 1.88048 A10 1.90283 -0.00074 -0.00159 -0.00103 -0.00261 1.90021 A11 1.93671 -0.00062 -0.00100 -0.00063 -0.00163 1.93508 A12 1.92089 -0.00035 0.00090 -0.00073 0.00016 1.92105 A13 1.90930 -0.00062 -0.00307 0.00426 0.00119 1.91049 A14 1.91191 0.00166 0.00492 -0.00057 0.00434 1.91625 A15 1.94300 0.00003 -0.00232 0.00194 -0.00037 1.94263 A16 1.94762 -0.00023 -0.00161 -0.00014 -0.00174 1.94588 A17 1.85651 -0.00005 -0.00017 0.00065 0.00048 1.85698 A18 1.92677 0.00001 -0.00071 -0.00005 -0.00074 1.92603 A19 1.90508 0.00011 0.00331 -0.00171 0.00160 1.90668 A20 1.88212 0.00014 0.00177 -0.00082 0.00095 1.88308 A21 1.91672 -0.00014 0.00112 -0.00145 -0.00032 1.91640 A22 1.90186 -0.00011 -0.00020 -0.00078 -0.00099 1.90088 A23 1.88199 0.00027 0.00206 -0.00057 0.00149 1.88348 A24 1.90136 -0.00024 -0.00402 0.00258 -0.00143 1.89993 A25 1.95509 0.00027 0.00050 0.00094 0.00144 1.95653 A26 1.90614 -0.00006 0.00057 -0.00081 -0.00023 1.90591 A27 2.14093 0.00165 0.00284 -0.00065 0.00220 2.14313 A28 2.10777 -0.00150 -0.00272 0.00082 -0.00188 2.10589 A29 2.03437 -0.00015 -0.00005 -0.00023 -0.00027 2.03410 A30 1.92496 -0.00023 -0.00427 0.00395 -0.00031 1.92465 A31 1.92881 -0.00006 0.00007 -0.00015 -0.00008 1.92874 A32 1.92192 0.00010 0.00111 -0.00081 0.00030 1.92222 A33 1.89802 0.00012 0.00125 -0.00122 0.00003 1.89805 A34 1.89643 0.00003 0.00071 -0.00091 -0.00019 1.89624 A35 1.89297 0.00004 0.00122 -0.00096 0.00026 1.89323 A36 1.98288 0.00041 0.00031 0.00051 0.00083 1.98371 A37 2.12041 -0.00003 0.00117 -0.00155 -0.00036 2.12005 A38 2.17988 -0.00038 -0.00156 0.00107 -0.00048 2.17940 A39 2.08112 0.00068 0.00041 0.00074 0.00115 2.08228 A40 2.04607 -0.00051 -0.00036 -0.00057 -0.00092 2.04515 A41 2.15593 -0.00016 -0.00002 -0.00019 -0.00021 2.15572 A42 2.13213 0.00018 -0.00015 0.00046 0.00031 2.13244 A43 2.05885 -0.00032 -0.00370 0.00363 -0.00006 2.05879 A44 2.09218 0.00014 0.00386 -0.00409 -0.00024 2.09195 A45 2.00242 -0.00002 -0.00072 0.00077 0.00004 2.00246 A46 2.07667 -0.00056 -0.00234 0.00134 -0.00100 2.07567 A47 2.20402 0.00058 0.00305 -0.00212 0.00093 2.20495 A48 2.04812 0.00013 0.00087 -0.00068 0.00019 2.04832 A49 2.11122 -0.00002 0.00058 -0.00068 -0.00009 2.11113 A50 2.12384 -0.00011 -0.00146 0.00135 -0.00010 2.12374 A51 2.06600 0.00011 0.00111 -0.00107 0.00004 2.06604 A52 2.12222 -0.00002 0.00100 -0.00112 -0.00012 2.12211 A53 2.09496 -0.00009 -0.00211 0.00219 0.00008 2.09504 A54 1.92440 0.00073 0.00151 0.00047 0.00199 1.92639 A55 2.14098 -0.00015 -0.00041 0.00026 -0.00014 2.14084 A56 2.21775 -0.00058 -0.00108 -0.00079 -0.00186 2.21589 A57 1.92131 0.00008 0.00062 -0.00040 0.00022 1.92153 A58 2.10936 -0.00009 0.00102 -0.00151 -0.00050 2.10886 A59 2.25245 0.00001 -0.00165 0.00194 0.00029 2.25274 A60 2.06886 -0.00001 0.00057 -0.00065 -0.00007 2.06879 A61 2.08450 0.00013 0.00120 -0.00106 0.00014 2.08464 A62 2.12982 -0.00011 -0.00177 0.00170 -0.00006 2.12976 A63 2.12211 0.00068 0.00225 -0.00093 0.00132 2.12344 A64 2.08446 -0.00051 -0.00232 0.00145 -0.00087 2.08359 A65 2.07661 -0.00018 0.00007 -0.00052 -0.00045 2.07616 A66 1.99951 0.00172 0.00238 0.00181 0.00419 2.00371 A67 2.12402 -0.00076 -0.00064 -0.00117 -0.00181 2.12221 A68 2.15963 -0.00096 -0.00175 -0.00063 -0.00238 2.15725 A69 2.10754 0.00014 0.00013 0.00016 0.00030 2.10784 A70 2.10008 -0.00011 -0.00117 0.00104 -0.00013 2.09995 A71 2.07551 -0.00003 0.00102 -0.00120 -0.00018 2.07533 A72 2.10881 -0.00004 -0.00130 0.00136 0.00006 2.10887 A73 2.07512 -0.00023 -0.00263 0.00219 -0.00044 2.07468 A74 2.09924 0.00027 0.00393 -0.00354 0.00039 2.09963 A75 2.08834 0.00021 0.00121 -0.00087 0.00034 2.08868 A76 2.10040 0.00013 0.00180 -0.00148 0.00032 2.10072 A77 2.09443 -0.00034 -0.00302 0.00235 -0.00067 2.09376 A78 2.08705 0.00039 0.00245 -0.00183 0.00063 2.08768 A79 2.10229 -0.00004 0.00048 -0.00050 -0.00001 2.10227 A80 2.09384 -0.00035 -0.00294 0.00233 -0.00061 2.09323 A81 2.09799 -0.00054 -0.00257 0.00170 -0.00088 2.09711 A82 2.09231 0.00019 0.00058 -0.00019 0.00039 2.09270 A83 2.09288 0.00035 0.00199 -0.00150 0.00049 2.09337 A84 3.13988 0.00017 0.00125 0.00202 0.00326 3.14314 A85 3.14145 -0.00002 -0.00044 0.00009 -0.00035 3.14110 D1 0.00546 -0.00001 -0.00087 0.00123 0.00036 0.00582 D2 -3.13095 0.00007 0.00657 -0.00469 0.00187 -3.12908 D3 -0.00388 -0.00002 0.00061 -0.00227 -0.00167 -0.00555 D4 3.12649 -0.00003 -0.00061 -0.00043 -0.00104 3.12545 D5 -2.84861 -0.00028 0.00293 -0.00401 -0.00107 -2.84968 D6 -0.76339 -0.00075 0.00299 -0.00624 -0.00325 -0.76664 D7 1.34383 0.00044 0.00743 -0.00801 -0.00058 1.34325 D8 3.00302 0.00008 -0.00065 0.00157 0.00092 3.00394 D9 0.01212 0.00011 0.00065 0.00285 0.00350 0.01562 D10 -1.02387 0.00039 0.00035 0.00719 0.00754 -1.01633 D11 1.05754 -0.00006 -0.00400 0.00900 0.00501 1.06255 D12 3.12456 -0.00003 -0.00225 0.00728 0.00503 3.12958 D13 1.93243 0.00031 -0.00160 0.00593 0.00433 1.93677 D14 -2.26935 -0.00013 -0.00595 0.00775 0.00180 -2.26755 D15 -0.20233 -0.00011 -0.00420 0.00603 0.00182 -0.20051 D16 -0.01967 -0.00011 -0.00040 -0.00304 -0.00344 -0.02311 D17 3.13216 -0.00018 -0.00456 0.00199 -0.00257 3.12959 D18 -2.99084 0.00007 0.00149 -0.00184 -0.00035 -2.99119 D19 0.16099 0.00000 -0.00267 0.00320 0.00053 0.16152 D20 -0.00537 0.00005 0.00086 0.00021 0.00107 -0.00430 D21 3.13083 -0.00004 -0.00684 0.00635 -0.00049 3.13034 D22 0.00231 -0.00007 -0.00038 -0.00207 -0.00245 -0.00014 D23 -3.12636 -0.00004 0.00066 -0.00145 -0.00079 -3.12714 D24 -0.00093 -0.00009 -0.00078 -0.00181 -0.00259 -0.00351 D25 3.13325 -0.00006 -0.00127 -0.00000 -0.00127 3.13198 D26 0.01768 0.00003 -0.00009 0.00175 0.00166 0.01934 D27 -3.13472 0.00010 0.00430 -0.00355 0.00075 -3.13396 D28 -0.01038 0.00004 0.00056 0.00009 0.00065 -0.00973 D29 3.13880 -0.00000 0.00105 -0.00175 -0.00070 3.13810 D30 -0.94424 0.00015 0.00943 0.00958 0.01901 -0.92522 D31 1.21714 0.00001 0.00566 0.01084 0.01650 1.23364 D32 -3.01771 0.00003 0.00682 0.01018 0.01700 -3.00071 D33 -3.01796 0.00086 0.01098 0.01203 0.02301 -2.99495 D34 -0.85659 0.00072 0.00721 0.01329 0.02049 -0.83609 D35 1.19175 0.00074 0.00836 0.01263 0.02099 1.21275 D36 1.16376 -0.00058 0.00629 0.01050 0.01679 1.18055 D37 -2.95805 -0.00071 0.00252 0.01176 0.01428 -2.94377 D38 -0.90971 -0.00070 0.00368 0.01110 0.01477 -0.89493 D39 1.25138 -0.00053 -0.01446 -0.00368 -0.01813 1.23324 D40 -0.83034 -0.00016 -0.01245 -0.00342 -0.01587 -0.84621 D41 -2.94107 -0.00011 -0.01078 -0.00476 -0.01554 -2.95661 D42 -2.97086 -0.00040 -0.01517 -0.00634 -0.02151 -2.99237 D43 1.23061 -0.00003 -0.01316 -0.00609 -0.01925 1.21136 D44 -0.88012 0.00003 -0.01149 -0.00743 -0.01891 -0.89904 D45 -0.87097 -0.00033 -0.01529 -0.00190 -0.01719 -0.88816 D46 -2.95269 0.00003 -0.01328 -0.00165 -0.01493 -2.96761 D47 1.21977 0.00009 -0.01161 -0.00298 -0.01459 1.20518 D48 -3.03019 -0.00040 -0.02452 -0.00165 -0.02618 -3.05637 D49 0.09434 -0.00015 -0.01620 -0.00563 -0.02182 0.07251 D50 1.17858 -0.00043 -0.02168 -0.00231 -0.02398 1.15460 D51 -1.98007 -0.00018 -0.01336 -0.00628 -0.01963 -1.99971 D52 -0.92835 -0.00064 -0.02393 -0.00371 -0.02764 -0.95599 D53 2.19618 -0.00039 -0.01560 -0.00768 -0.02329 2.17289 D54 1.12062 -0.00012 0.00008 -0.00471 -0.00463 1.11599 D55 -0.97866 -0.00008 0.00124 -0.00565 -0.00441 -0.98307 D56 -3.06968 -0.00015 -0.00103 -0.00384 -0.00488 -3.07456 D57 -1.05254 0.00016 0.00431 -0.00588 -0.00158 -1.05411 D58 3.13137 0.00020 0.00546 -0.00682 -0.00136 3.13001 D59 1.04034 0.00012 0.00319 -0.00502 -0.00183 1.03851 D60 -3.11841 -0.00009 0.00054 -0.00382 -0.00327 -3.12168 D61 1.06550 -0.00005 0.00169 -0.00475 -0.00306 1.06244 D62 -1.02553 -0.00013 -0.00058 -0.00295 -0.00353 -1.02905 D63 1.89018 -0.00008 0.00044 -0.00458 -0.00414 1.88604 D64 -1.24562 0.00001 0.00872 -0.01118 -0.00246 -1.24808 D65 -2.22250 -0.00020 -0.00420 -0.00221 -0.00641 -2.22890 D66 0.92489 -0.00011 0.00408 -0.00881 -0.00473 0.92016 D67 -0.14264 0.00002 0.00048 -0.00480 -0.00432 -0.14695 D68 3.00475 0.00011 0.00876 -0.01140 -0.00264 3.00211 D69 -0.00515 -0.00019 0.00073 -0.00191 -0.00119 -0.00635 D70 3.12464 0.00006 0.00456 -0.00328 0.00127 3.12590 D71 -3.13035 -0.00042 -0.00726 0.00189 -0.00536 -3.13571 D72 -0.00056 -0.00016 -0.00343 0.00053 -0.00290 -0.00347 D73 -3.12737 -0.00006 -0.00445 0.00379 -0.00068 -3.12805 D74 0.02131 -0.00017 -0.00579 0.00434 -0.00147 0.01984 D75 -0.00184 0.00019 0.00339 0.00005 0.00344 0.00160 D76 -3.13635 0.00009 0.00205 0.00059 0.00265 -3.13370 D77 3.13211 0.00029 0.00486 -0.00190 0.00295 3.13507 D78 -0.00605 0.00023 0.00396 -0.00170 0.00226 -0.00379 D79 0.00210 0.00003 0.00110 -0.00057 0.00053 0.00263 D80 -3.13605 -0.00003 0.00020 -0.00036 -0.00017 -3.13622 D81 0.00256 -0.00009 -0.00109 -0.00053 -0.00163 0.00093 D82 -3.13924 -0.00008 -0.00181 0.00073 -0.00108 -3.14032 D83 3.13694 0.00002 0.00025 -0.00106 -0.00082 3.13612 D84 -0.00486 0.00002 -0.00047 0.00020 -0.00028 -0.00514 D85 0.00183 0.00006 -0.00027 0.00294 0.00267 0.00450 D86 -3.12736 0.00007 0.00105 0.00094 0.00199 -3.12538 D87 3.12939 0.00001 -0.00146 0.00230 0.00085 3.13024 D88 0.00020 0.00002 -0.00014 0.00030 0.00016 0.00036 D89 -2.95560 -0.00003 0.00098 -0.00270 -0.00172 -2.95732 D90 0.18874 -0.00006 0.00157 -0.00430 -0.00273 0.18601 D91 0.20056 0.00002 0.00220 -0.00203 0.00016 0.20073 D92 -2.93829 -0.00001 0.00278 -0.00363 -0.00084 -2.93913 D93 -3.14030 -0.00003 -0.00056 -0.00014 -0.00070 -3.14100 D94 -0.00133 0.00009 0.00144 0.00004 0.00148 0.00015 D95 -0.00217 0.00003 0.00035 -0.00035 0.00000 -0.00217 D96 3.13680 0.00015 0.00235 -0.00017 0.00218 3.13898 D97 3.13804 0.00006 0.00057 0.00067 0.00125 3.13929 D98 -0.00090 -0.00006 -0.00144 0.00049 -0.00095 -0.00186 D99 -0.00335 0.00005 0.00128 -0.00057 0.00072 -0.00264 D100 3.14089 -0.00006 -0.00073 -0.00075 -0.00148 3.13941 D101 -3.13066 -0.00002 0.00123 -0.00206 -0.00084 -3.13149 D102 0.02303 0.00001 0.00266 -0.00292 -0.00026 0.02278 D103 0.00821 0.00001 0.00064 -0.00047 0.00017 0.00837 D104 -3.12129 0.00004 0.00207 -0.00133 0.00075 -3.12054 D105 3.13274 0.00002 -0.00151 0.00223 0.00072 3.13345 D106 -0.00462 -0.00000 -0.00210 0.00247 0.00037 -0.00425 D107 -0.00619 -0.00001 -0.00094 0.00067 -0.00027 -0.00645 D108 3.13964 -0.00003 -0.00154 0.00092 -0.00062 3.13902 D109 -0.00467 0.00000 0.00018 -0.00021 -0.00004 -0.00470 D110 -3.14006 0.00002 0.00044 -0.00006 0.00038 -3.13968 D111 3.12500 -0.00003 -0.00126 0.00065 -0.00061 3.12439 D112 -0.01040 -0.00001 -0.00099 0.00079 -0.00019 -0.01059 D113 0.00067 0.00001 0.00042 -0.00019 0.00024 0.00090 D114 -3.13792 -0.00001 0.00001 -0.00033 -0.00032 -3.13824 D115 3.13796 0.00003 0.00102 -0.00042 0.00059 3.13855 D116 -0.00062 0.00000 0.00060 -0.00057 0.00003 -0.00059 D117 -0.00099 -0.00000 -0.00070 0.00070 0.00000 -0.00098 D118 -3.14053 0.00002 -0.00032 0.00098 0.00067 -3.13987 D119 3.13443 -0.00002 -0.00095 0.00054 -0.00041 3.13402 D120 -0.00511 0.00001 -0.00057 0.00082 0.00025 -0.00486 D121 0.00298 -0.00000 0.00040 -0.00050 -0.00010 0.00287 D122 -3.14067 -0.00003 0.00002 -0.00078 -0.00076 -3.14143 D123 3.14158 0.00002 0.00082 -0.00037 0.00045 -3.14116 D124 -0.00207 -0.00000 0.00043 -0.00064 -0.00021 -0.00228 Item Value Threshold Converged? Maximum Force 0.001724 0.000002 NO RMS Force 0.000417 0.000001 NO Maximum Displacement 0.131086 0.000006 NO RMS Displacement 0.028604 0.000004 NO Predicted change in Energy=-9.262142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757395 -1.646791 2.616685 2 9 0 -3.552494 -1.010833 1.761210 3 9 0 -6.971467 -0.900378 -1.440829 4 8 0 -0.782414 0.264532 -1.225446 5 7 0 -2.122857 1.986151 0.747251 6 7 0 1.554683 -1.067371 0.251317 7 7 0 -1.840965 2.692247 -0.369392 8 7 0 -3.708881 3.487725 0.613726 9 7 0 8.616586 0.950381 -1.717202 10 6 0 -1.500087 -0.222152 -0.114222 11 6 0 -0.874208 -1.588353 0.293542 12 6 0 -1.368777 0.791832 1.050669 13 6 0 -2.978525 -0.421955 -0.464067 14 6 0 -0.800813 -2.544096 -0.898786 15 6 0 0.486902 -1.409799 0.904809 16 6 0 -3.934098 -0.800622 0.479877 17 6 0 -3.436489 -0.213327 -1.766530 18 6 0 2.652993 -0.967331 1.074566 19 6 0 -5.277582 -0.968031 0.183935 20 6 0 -4.774702 -0.370149 -2.115822 21 6 0 -3.243918 2.460724 1.308898 22 6 0 2.406838 -1.243697 2.397064 23 6 0 -5.674634 -0.745532 -1.128042 24 6 0 3.941313 -0.570041 0.494337 25 6 0 -2.820045 3.582032 -0.403379 26 6 0 5.137144 -0.658992 1.224409 27 6 0 3.983583 -0.086299 -0.823037 28 6 0 6.341745 -0.267541 0.662274 29 6 0 5.182434 0.306318 -1.397495 30 6 0 6.368797 0.218483 -0.654274 31 6 0 7.607888 0.621300 -1.239219 32 1 0 -1.532499 -2.014129 1.057149 33 1 0 -0.316098 1.058438 1.169759 34 1 0 -1.744279 0.388144 1.989374 35 1 0 -0.131878 -2.144813 -1.662803 36 1 0 -1.791714 -2.685003 -1.338199 37 1 0 -0.422675 -3.518045 -0.577589 38 1 0 -0.995151 1.214711 -1.299402 39 1 0 -2.711984 0.074360 -2.520190 40 1 0 -5.985596 -1.258723 0.951450 41 1 0 -5.119827 -0.206675 -3.131055 42 1 0 -3.667917 2.040573 2.209794 43 1 0 3.088619 -1.222745 3.236058 44 1 0 -2.884881 4.323219 -1.187887 45 1 0 5.132843 -1.047995 2.237411 46 1 0 3.059264 -0.020428 -1.386620 47 1 0 7.262445 -0.340785 1.232016 48 1 0 5.207582 0.682280 -2.415319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439754 0.000000 3 F 8.761042 4.685577 0.000000 4 O 4.559182 4.268490 6.301411 0.000000 5 N 4.998890 3.471870 6.052170 2.941478 0.000000 6 N 2.562492 5.325995 8.694048 3.068683 4.805648 7 N 5.873277 4.602347 6.354289 2.783371 1.350899 8 N 7.093850 4.645233 5.841328 4.726069 2.188155 9 N 9.343167 12.807506 15.699971 9.436812 11.067158 10 C 3.818857 2.889920 5.670615 1.409516 2.450833 11 C 2.839461 3.108182 6.376356 2.397694 3.813405 12 C 3.594426 2.919433 6.360917 2.408852 1.444678 13 C 4.994833 2.372356 4.138422 2.423607 2.828150 14 C 3.948634 4.122890 6.408790 2.827621 4.998038 15 C 1.749243 4.148411 7.835101 2.992079 4.285807 16 C 5.224179 1.353375 3.595091 3.738421 3.334394 17 C 6.233462 3.618621 3.615825 2.750497 3.589209 18 C 2.536353 6.243511 9.947961 4.313880 5.624850 19 C 6.542166 2.337853 2.348123 4.869507 4.358532 20 C 7.391247 4.115294 2.358503 4.139318 4.558686 21 C 5.881539 3.514472 5.722991 4.159947 1.340688 22 C 1.712128 5.997680 10.139028 5.056546 5.802753 23 C 7.497083 3.594668 1.342977 4.996353 4.857359 24 C 3.975059 7.612911 11.087956 5.095858 6.585761 25 C 7.018507 5.129944 6.196983 3.979138 2.087308 26 C 4.700679 8.713308 12.400815 6.472700 7.741581 27 C 4.967405 8.020321 11.002614 4.795805 6.636977 28 C 6.075115 9.982790 13.493151 7.389197 8.759899 29 C 6.285639 9.381432 12.213734 5.967475 7.796734 30 C 6.757682 10.284833 13.410188 7.174132 8.786189 31 C 8.181778 11.671356 14.659936 8.397895 10.024783 32 H 2.794763 2.362770 6.087915 3.311369 4.055465 33 H 3.250269 3.886638 7.412561 2.566075 2.074498 34 H 3.285248 2.297572 6.383578 3.357906 2.059081 35 H 4.399188 4.970954 6.955420 2.533658 5.180466 36 H 4.818397 3.938214 5.479531 3.119481 5.126250 37 H 3.885556 4.642398 7.105212 3.854481 5.911176 38 H 5.157068 4.567317 6.341132 0.976507 2.460819 39 H 6.433229 4.496052 4.500925 2.331474 3.831213 40 H 6.956401 2.576266 2.612155 5.842284 5.048925 41 H 8.345788 5.199755 2.601279 4.760939 5.369504 42 H 5.774565 3.086362 5.734953 4.825072 2.128192 43 H 2.449090 6.806207 11.098762 6.091133 6.606864 44 H 7.961279 6.131475 6.637027 4.571074 3.128471 45 H 4.432489 8.698462 12.651703 6.978852 8.004487 46 H 4.895928 7.389524 10.069400 3.855602 5.952658 47 H 6.777805 10.848590 14.493498 8.433580 9.681608 48 H 7.109839 9.851343 12.320052 6.121304 8.089331 6 7 8 9 10 6 N 0.000000 7 N 5.103962 0.000000 8 N 6.970318 2.255752 0.000000 9 N 7.603740 10.686957 12.797987 0.000000 10 C 3.190553 2.945341 4.378569 10.309775 0.000000 11 C 2.484495 4.438202 5.822753 10.028132 1.557081 12 C 3.555590 2.418907 3.596504 10.363095 1.549961 13 C 4.634470 3.316815 4.120759 11.743094 1.532349 14 C 3.008624 5.364836 6.864941 10.078124 2.548715 15 C 1.297870 4.885625 6.455622 8.862119 2.529240 16 C 5.500010 4.159639 4.296342 12.861292 2.571379 17 C 5.450953 3.597228 4.408809 12.109222 2.545555 18 C 1.376239 5.972703 7.780317 6.858283 4.383672 19 C 6.833319 5.051153 4.743343 14.154241 3.861956 20 C 6.793422 4.586404 4.844543 13.462143 3.840757 21 C 6.049174 2.199668 1.324456 12.333288 3.502006 22 C 2.315489 6.417847 7.935279 7.765445 4.755436 23 C 7.366766 5.204892 4.981808 14.403549 4.327656 24 C 2.449980 6.695020 8.660554 5.390804 5.486366 25 C 6.417462 1.323431 1.354040 11.808821 4.037043 26 C 3.734663 7.903480 9.788787 4.832150 6.784953 27 C 2.831306 6.469271 8.603019 4.831041 5.530959 28 C 4.870788 8.762500 10.729373 3.510006 7.880313 29 C 4.214995 7.488510 9.655146 3.508622 6.825112 30 C 5.064505 8.579094 10.670302 2.591920 7.899693 31 C 6.458683 9.712169 11.820281 1.163716 9.215868 32 H 3.328124 4.927489 5.933266 10.931115 2.141107 33 H 2.976982 2.713583 4.209701 9.388241 2.165721 34 H 4.002814 3.298789 3.919115 11.018273 2.203907 35 H 2.769337 5.290656 7.050037 9.280023 2.822538 36 H 4.042483 5.464050 6.751897 11.031427 2.765647 37 H 3.256200 6.373588 7.829380 10.147601 3.498348 38 H 3.756897 1.939957 4.023802 9.624444 1.929815 39 H 5.214331 3.498278 4.739863 11.390729 2.710221 40 H 7.575131 5.876457 5.275059 15.007517 4.725455 41 H 7.531953 5.175082 5.446351 13.857374 4.712116 42 H 6.385178 3.227171 2.154845 12.942906 3.901341 43 H 3.359432 7.254462 8.675894 7.734060 5.769036 44 H 7.130182 2.102324 2.150079 11.997498 4.871428 45 H 4.092454 8.331797 10.069022 5.636394 7.085757 46 H 2.458188 5.692591 7.881389 5.651158 4.737865 47 H 5.836801 9.728096 11.636570 3.492663 8.866137 48 H 4.849319 7.609717 9.825932 3.490065 7.148837 11 12 13 14 15 11 C 0.000000 12 C 2.546198 0.000000 13 C 2.522421 2.521704 0.000000 14 C 1.529862 3.905302 3.071628 0.000000 15 C 1.502715 2.883054 3.854717 2.489538 0.000000 16 C 3.165148 3.072878 1.395541 3.841600 4.482957 17 C 3.563688 3.636260 1.396305 3.623845 4.894956 18 C 3.665626 4.389745 5.863346 4.278911 2.217328 19 C 4.448203 4.373454 2.450258 4.868031 5.826156 20 C 4.743723 4.793453 2.440744 4.690311 6.155450 21 C 4.800156 2.523497 3.394654 5.990898 5.391035 22 C 3.912653 4.495712 6.153329 4.779403 2.437328 23 C 5.076942 5.064650 2.795455 5.200147 6.522137 24 C 4.926107 5.510106 6.987463 5.322166 3.578636 25 C 5.568200 3.464916 4.007581 6.469325 6.129080 26 C 6.153582 6.667990 8.292841 6.581862 4.721292 27 C 5.205867 5.738436 6.979433 5.379308 4.118723 28 C 7.345099 7.792642 9.389352 7.657398 5.970156 29 C 6.567519 7.010535 8.246389 6.646264 5.503970 30 C 7.524901 7.943904 9.371167 7.687323 6.299105 31 C 8.898195 9.265699 10.665898 8.991211 7.709128 32 H 1.094408 2.810741 2.634408 2.154510 2.113387 33 H 2.843369 1.092426 3.456800 4.182353 2.609061 34 H 2.745799 1.088637 2.863389 4.222515 3.063829 35 H 2.165176 4.185301 3.536751 1.091157 2.741491 36 H 2.169571 4.239570 2.700744 1.093080 3.442285 37 H 2.164824 4.703337 4.016346 1.093038 2.733046 38 H 3.226339 2.416869 2.703744 3.785088 3.734043 39 H 3.749550 3.882011 2.131905 3.624615 4.915915 40 H 5.164086 5.052686 3.427293 5.653099 6.474429 41 H 5.626915 5.705630 3.427002 5.394483 7.012212 42 H 4.964467 2.861637 3.699843 6.237207 5.556129 43 H 4.949350 5.357502 7.151393 5.828429 3.498376 44 H 6.417486 4.447516 4.800975 7.182405 6.972502 45 H 6.336820 6.860350 8.572293 6.876215 4.846803 46 H 4.555604 5.119345 6.121048 4.637572 3.714571 47 H 8.285064 8.707107 10.380788 8.626183 6.867156 48 H 7.034336 7.434621 8.487584 6.986429 6.138800 16 17 18 19 20 16 C 0.000000 17 C 2.374631 0.000000 18 C 6.615981 6.761814 0.000000 19 C 1.385842 2.786308 7.980428 0.000000 20 C 2.762169 1.391910 8.105915 2.428833 0.000000 21 C 3.435113 4.079937 6.824957 4.142185 4.699558 22 C 6.639231 7.248561 1.373306 8.001515 8.526649 23 C 2.370213 2.387510 8.616847 1.388683 1.387984 24 C 7.878799 7.724683 1.467745 9.232701 9.100649 25 C 4.607483 4.079575 7.268780 5.204565 4.729997 26 C 9.102846 9.091287 2.507695 10.471132 10.463520 27 C 8.055899 7.480895 2.479432 9.357383 8.857732 28 C 10.291277 10.075509 3.777113 11.650247 11.458784 29 C 9.373419 8.642456 3.759168 10.655366 10.005906 30 C 10.415109 9.877611 4.266409 11.736633 11.254340 31 C 11.755619 11.088413 5.694588 13.060883 12.453109 32 H 2.752003 3.852432 4.314444 3.985281 4.825173 33 H 4.125768 4.469454 3.595595 5.449289 5.719707 34 H 2.913254 4.163190 4.691502 4.193215 5.158595 35 H 4.566706 3.829079 4.078623 5.592273 4.991039 36 H 3.383209 2.999656 5.341091 4.173267 3.855057 37 H 4.564286 4.627939 4.323829 5.536480 5.587088 38 H 3.983064 2.866641 4.868879 5.030294 4.178914 39 H 3.355526 1.084285 6.541435 3.870551 2.148466 40 H 2.154271 3.870170 8.644378 1.083912 3.415258 41 H 3.846759 2.166934 8.870320 3.404953 1.084681 42 H 3.337043 4.576546 7.091553 3.968228 5.074200 43 H 7.556008 8.283830 2.219696 8.909189 9.549940 44 H 5.489630 4.606446 7.986029 5.966929 5.143947 45 H 9.239023 9.495350 2.740141 10.611320 10.842950 46 H 7.280083 6.509711 2.668168 8.536251 7.875599 47 H 11.231194 11.111917 4.654503 12.599372 12.494070 48 H 9.703168 8.714528 4.628871 10.927869 10.042077 21 22 23 24 25 21 C 0.000000 22 C 6.843821 0.000000 23 C 4.703949 8.830897 0.000000 24 C 7.840702 2.535507 9.753428 0.000000 25 C 2.090189 7.645289 5.234657 7.985084 0.000000 26 C 8.943264 3.028460 11.065083 1.403897 9.162578 27 C 7.954197 3.767591 9.685493 1.404018 7.740938 28 C 9.987317 4.409747 12.158416 2.425238 9.994659 29 C 9.108757 4.950269 10.911230 2.426400 8.703921 30 C 10.064094 5.210159 12.091237 2.798884 9.788320 31 C 11.297702 6.614506 13.353126 4.227088 10.872274 32 H 4.797566 4.231703 4.851977 5.689004 5.925194 33 H 3.249292 3.771006 6.103123 4.608003 3.887549 34 H 2.647178 4.478939 5.143073 5.956444 4.133213 35 H 6.302918 4.872331 5.741611 4.870734 6.450515 36 H 5.966116 5.801499 4.345433 6.379566 6.419274 37 H 6.874877 4.693332 5.964302 5.374398 7.495920 38 H 3.662340 5.592956 5.076365 5.547208 3.120465 39 H 4.543084 7.219349 3.374551 7.332735 4.098333 40 H 4.634528 8.516042 2.164336 9.961263 5.940469 41 H 5.508832 9.396074 2.147146 9.766257 5.204182 42 H 1.080701 6.908266 4.788575 8.225478 3.150182 43 H 7.575151 1.081284 9.801413 2.944511 8.440597 44 H 3.135559 8.476126 5.786065 8.565676 1.081211 45 H 9.129260 2.737681 11.323398 2.164831 9.573889 46 H 7.290544 4.029678 8.767760 2.148973 6.964966 47 H 10.873731 5.074397 13.156812 3.409786 10.941646 48 H 9.405345 5.891739 11.050718 3.411429 8.769223 26 27 28 29 30 26 C 0.000000 27 C 2.418825 0.000000 28 C 1.385747 2.792834 0.000000 29 C 2.794326 1.386144 2.432276 0.000000 30 C 2.411718 2.410522 1.403657 1.402693 0.000000 31 C 3.716609 3.716112 2.451292 2.450937 1.428204 32 H 6.807974 6.138305 8.075284 7.516654 8.387133 33 H 5.717552 4.875338 6.807542 6.114764 6.980003 34 H 7.002546 6.398684 8.220395 7.710832 8.534616 35 H 6.189204 4.677575 7.130073 5.858357 6.990070 36 H 7.660336 6.353953 8.717750 7.588825 8.688609 37 H 6.506379 5.590370 7.606604 6.834856 7.751878 38 H 6.890967 5.167915 7.737912 6.244787 7.458980 39 H 8.727464 6.909180 9.602863 7.977223 9.271623 40 H 11.142240 10.193523 12.370505 11.519192 12.545577 41 H 11.152583 9.392205 12.073139 10.459684 11.760259 42 H 9.262166 8.501005 10.388240 9.713335 10.595212 43 H 2.925919 4.309144 4.256713 5.309606 5.288799 44 H 9.746511 8.170236 10.470377 9.014488 10.137265 45 H 1.085134 3.407638 2.133450 3.879326 3.390191 46 H 3.397473 1.084588 3.877333 2.148193 3.398002 47 H 2.149004 3.878007 1.085200 3.414603 2.160898 48 H 3.879638 2.150407 3.414684 1.085332 2.159816 31 32 33 34 35 31 C 0.000000 32 H 9.785983 0.000000 33 H 8.293601 3.306505 0.000000 34 H 9.896525 2.585500 1.777853 0.000000 35 H 8.230114 3.062182 4.279972 4.728013 0.000000 36 H 9.964635 2.500992 4.741376 4.529816 1.775451 37 H 9.058801 2.483112 4.899876 4.857392 1.774266 38 H 8.623690 4.033296 2.565597 3.472816 3.487650 39 H 10.413443 4.307009 4.508260 4.622887 3.509528 40 H 13.896629 4.517951 6.128629 4.666714 6.471900 41 H 12.894158 5.803177 6.570641 6.161730 5.549034 42 H 11.876607 4.725379 3.644304 2.545484 6.709548 43 H 6.622114 5.169977 4.589715 5.244625 5.934699 44 H 11.126771 6.857923 4.776603 5.184667 7.045567 45 H 4.582504 6.837633 5.938679 7.029853 6.643190 46 H 4.596033 5.570560 4.369450 5.885430 3.843524 47 H 2.674311 8.954423 7.706881 9.067856 8.143127 48 H 2.673649 8.047196 6.595857 8.235060 6.088397 36 37 38 39 40 36 H 0.000000 37 H 1.773909 0.000000 38 H 3.980426 4.821589 0.000000 39 H 3.139759 4.681881 2.395463 0.000000 40 H 4.986523 6.195852 6.007391 4.954385 0.000000 41 H 4.520263 6.288767 4.731622 2.499969 4.303859 42 H 6.199957 7.014224 4.487781 5.210811 4.223792 43 H 6.846873 5.669347 6.571815 8.274289 9.357462 44 H 7.094561 8.241380 3.639552 4.456202 6.734187 45 H 7.963309 6.699938 7.428405 9.243147 11.194543 46 H 5.534825 5.001176 4.239275 5.882284 9.423875 47 H 9.699441 8.510624 8.775849 10.664925 13.282767 48 H 7.841488 7.260839 6.324765 7.943557 11.848623 41 42 43 44 45 41 H 0.000000 42 H 5.973511 0.000000 43 H 10.437965 7.573192 0.000000 44 H 5.412100 4.167476 9.274249 0.000000 45 H 11.603685 9.327025 2.281817 10.240435 0.000000 46 H 8.365122 7.901700 4.776565 7.364755 4.299910 47 H 13.129167 11.229413 4.713264 11.427033 2.458896 48 H 10.390280 10.100055 6.329075 8.958291 4.964609 46 47 48 46 H 0.000000 47 H 4.962521 0.000000 48 H 2.483404 4.309545 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2875006 0.0628642 0.0601166 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.2436594414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1894041753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.001082 -0.004006 0.001518 Rot= 1.000000 0.000096 -0.000046 -0.000118 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3666 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3091 1661. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26261951 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000209043 0.000033444 0.000002504 2 9 0.000242722 -0.000029613 0.000085510 3 9 0.000171148 0.000016494 0.000077521 4 8 0.000078761 -0.000466303 0.000223589 5 7 -0.000073914 -0.000340618 -0.000034119 6 7 0.000021550 -0.000036970 0.000272589 7 7 -0.000056986 0.000225674 0.000271243 8 7 0.000272327 -0.000257078 -0.000135739 9 7 -0.000316458 -0.000126668 0.000209124 10 6 0.000029214 -0.000136099 -0.000077249 11 6 0.000051660 0.000311417 -0.000350680 12 6 -0.000092944 0.000166937 -0.000205610 13 6 0.000084919 0.000024675 -0.000188636 14 6 -0.000020331 0.000128568 -0.000032011 15 6 0.000377780 -0.000293355 -0.000025850 16 6 0.000049733 0.000081656 -0.000032464 17 6 0.000129185 -0.000065511 0.000198904 18 6 -0.000137614 0.000240021 -0.000203863 19 6 0.000003797 0.000026344 -0.000141795 20 6 -0.000082080 -0.000078549 0.000138921 21 6 0.000178457 0.000528232 -0.000148458 22 6 0.000114600 -0.000126794 0.000018392 23 6 -0.000218271 0.000007842 -0.000159654 24 6 0.000117893 0.000013592 -0.000138464 25 6 -0.000412049 0.000012132 0.000136680 26 6 -0.000146790 0.000136408 -0.000314365 27 6 -0.000124403 -0.000130575 0.000288697 28 6 -0.000311812 0.000041994 -0.000264698 29 6 0.000181840 -0.000117435 0.000421764 30 6 0.000041109 -0.000031430 0.000097459 31 6 0.000557571 0.000227000 -0.000374989 32 1 -0.000121358 -0.000100567 0.000177468 33 1 0.000017890 -0.000044925 -0.000040876 34 1 -0.000181799 -0.000111779 0.000027685 35 1 -0.000052845 0.000052002 0.000163922 36 1 -0.000149806 0.000053379 -0.000028264 37 1 0.000011619 -0.000040138 0.000012336 38 1 0.000046132 0.000222251 -0.000038827 39 1 0.000108302 -0.000019045 0.000047307 40 1 0.000018035 0.000011634 -0.000044265 41 1 -0.000016756 -0.000000220 0.000072908 42 1 -0.000086661 0.000020034 0.000028149 43 1 -0.000024777 0.000021191 -0.000068789 44 1 -0.000026299 0.000028058 0.000027358 45 1 -0.000043157 -0.000066348 0.000079478 46 1 -0.000161761 -0.000063165 0.000050442 47 1 0.000070426 0.000047901 -0.000106157 48 1 0.000091244 0.000004301 0.000025869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557571 RMS 0.000168305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000509461 RMS 0.000141988 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.83D-05 DEPred=-9.26D-05 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 9.95D-02 DXNew= 5.0454D-01 2.9838D-01 Trust test= 8.46D-01 RLast= 9.95D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00249 0.00329 0.00388 0.00671 0.00745 Eigenvalues --- 0.01070 0.01189 0.01280 0.01444 0.01677 Eigenvalues --- 0.01694 0.01708 0.01766 0.01792 0.01802 Eigenvalues --- 0.01983 0.02054 0.02062 0.02123 0.02131 Eigenvalues --- 0.02150 0.02165 0.02168 0.02175 0.02188 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02246 0.02259 0.02333 0.02373 0.02442 Eigenvalues --- 0.02500 0.02565 0.02585 0.03933 0.04658 Eigenvalues --- 0.04831 0.05407 0.05525 0.05637 0.05679 Eigenvalues --- 0.05946 0.06384 0.07105 0.09117 0.12554 Eigenvalues --- 0.14652 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16025 0.16101 0.16854 Eigenvalues --- 0.17020 0.18360 0.20057 0.21876 0.22122 Eigenvalues --- 0.22390 0.22628 0.23311 0.23635 0.23919 Eigenvalues --- 0.24076 0.24138 0.24662 0.24758 0.24884 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25146 Eigenvalues --- 0.25862 0.26816 0.27858 0.29285 0.29288 Eigenvalues --- 0.29534 0.31933 0.32775 0.33166 0.34310 Eigenvalues --- 0.34446 0.34464 0.34499 0.34795 0.35247 Eigenvalues --- 0.35296 0.35329 0.35346 0.35381 0.35450 Eigenvalues --- 0.35494 0.35550 0.35880 0.35886 0.35942 Eigenvalues --- 0.36027 0.39152 0.41063 0.41527 0.42262 Eigenvalues --- 0.42855 0.42974 0.43962 0.45295 0.45510 Eigenvalues --- 0.46501 0.46632 0.47087 0.47376 0.47585 Eigenvalues --- 0.47726 0.47920 0.48030 0.49233 0.51785 Eigenvalues --- 0.52541 0.52808 0.55084 0.56275 0.59121 Eigenvalues --- 0.61275 0.64946 1.25957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.42051767D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.36776 0.36771 0.23474 0.02979 Iteration 1 RMS(Cart)= 0.02079991 RMS(Int)= 0.00004049 Iteration 2 RMS(Cart)= 0.00013536 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30559 -0.00006 0.00102 -0.00121 -0.00019 3.30540 R2 3.23545 0.00020 0.00074 -0.00034 0.00040 3.23586 R3 2.55751 0.00015 0.00076 -0.00055 0.00021 2.55772 R4 2.53786 -0.00019 -0.00100 0.00080 -0.00020 2.53766 R5 2.66360 -0.00016 -0.00066 0.00026 -0.00041 2.66319 R6 1.84533 0.00021 -0.00002 0.00020 0.00018 1.84551 R7 2.55283 0.00000 0.00069 -0.00102 -0.00033 2.55250 R8 2.73005 0.00026 -0.00064 0.00103 0.00039 2.73043 R9 2.53353 0.00008 0.00022 0.00003 0.00026 2.53379 R10 2.45262 -0.00025 -0.00072 0.00043 -0.00029 2.45233 R11 2.60071 -0.00034 0.00014 -0.00080 -0.00065 2.60006 R12 2.50092 0.00012 -0.00011 0.00034 0.00023 2.50115 R13 2.50286 -0.00027 -0.00022 -0.00039 -0.00061 2.50225 R14 2.55877 -0.00043 0.00004 -0.00068 -0.00064 2.55812 R15 2.19910 -0.00040 -0.00012 -0.00012 -0.00024 2.19887 R16 2.94246 -0.00024 0.00136 -0.00244 -0.00108 2.94137 R17 2.92900 0.00004 0.00002 0.00006 0.00008 2.92908 R18 2.89572 -0.00048 -0.00029 -0.00064 -0.00094 2.89478 R19 2.89102 -0.00022 0.00025 -0.00084 -0.00059 2.89043 R20 2.83972 0.00006 0.00018 -0.00022 -0.00004 2.83968 R21 2.06813 0.00024 0.00015 0.00041 0.00056 2.06869 R22 2.06439 0.00000 -0.00000 0.00005 0.00005 2.06443 R23 2.05723 0.00013 0.00003 0.00017 0.00019 2.05742 R24 2.63719 -0.00027 -0.00064 0.00041 -0.00022 2.63697 R25 2.63863 -0.00036 0.00026 -0.00091 -0.00065 2.63798 R26 2.06199 -0.00013 -0.00022 0.00003 -0.00018 2.06180 R27 2.06562 0.00014 0.00004 0.00021 0.00025 2.06587 R28 2.06554 0.00004 -0.00004 0.00015 0.00011 2.06565 R29 2.61886 0.00004 -0.00026 0.00035 0.00009 2.61895 R30 2.63033 0.00009 -0.00022 0.00035 0.00013 2.63046 R31 2.04900 0.00004 0.00004 0.00005 0.00009 2.04909 R32 2.59517 0.00005 -0.00028 0.00043 0.00015 2.59532 R33 2.77364 -0.00006 0.00024 -0.00044 -0.00019 2.77345 R34 2.62423 -0.00004 0.00041 -0.00056 -0.00015 2.62408 R35 2.04830 -0.00005 0.00005 -0.00016 -0.00012 2.04818 R36 2.62291 -0.00010 0.00033 -0.00056 -0.00022 2.62269 R37 2.04975 -0.00006 0.00011 -0.00027 -0.00016 2.04959 R38 2.04223 0.00005 0.00017 -0.00014 0.00003 2.04226 R39 2.04333 -0.00007 0.00009 -0.00027 -0.00018 2.04315 R40 2.65298 -0.00026 -0.00024 -0.00020 -0.00044 2.65254 R41 2.65321 -0.00045 0.00050 -0.00140 -0.00091 2.65230 R42 2.04319 0.00000 0.00017 -0.00025 -0.00008 2.04311 R43 2.61868 0.00007 -0.00022 0.00039 0.00017 2.61885 R44 2.05061 0.00010 0.00015 0.00005 0.00020 2.05080 R45 2.61943 0.00020 -0.00030 0.00069 0.00039 2.61982 R46 2.04957 0.00011 -0.00007 0.00034 0.00027 2.04984 R47 2.65253 -0.00032 0.00020 -0.00082 -0.00063 2.65190 R48 2.05073 0.00000 0.00010 -0.00012 -0.00001 2.05072 R49 2.65071 -0.00022 -0.00001 -0.00038 -0.00039 2.65032 R50 2.05098 -0.00002 0.00017 -0.00025 -0.00008 2.05090 R51 2.69891 0.00030 0.00000 0.00060 0.00060 2.69952 A1 1.56234 -0.00013 -0.00007 -0.00032 -0.00038 1.56195 A2 1.85955 0.00014 0.00177 -0.00190 -0.00012 1.85943 A3 2.09069 0.00038 0.00028 0.00035 0.00063 2.09132 A4 1.91319 -0.00032 -0.00040 -0.00012 -0.00052 1.91268 A5 2.26674 -0.00005 0.00037 -0.00029 0.00008 2.26682 A6 1.95471 0.00015 0.00081 -0.00068 0.00013 1.95484 A7 1.79084 0.00011 0.00163 -0.00205 -0.00042 1.79042 A8 1.79038 0.00008 0.00243 -0.00339 -0.00096 1.78942 A9 1.88048 -0.00024 0.00143 -0.00273 -0.00130 1.87918 A10 1.90021 0.00008 0.00112 -0.00070 0.00043 1.90064 A11 1.93508 0.00022 0.00021 0.00017 0.00037 1.93546 A12 1.92105 0.00036 0.00015 0.00111 0.00126 1.92230 A13 1.91049 -0.00018 -0.00210 0.00104 -0.00105 1.90943 A14 1.91625 -0.00023 -0.00076 0.00105 0.00029 1.91654 A15 1.94263 -0.00038 -0.00033 -0.00139 -0.00172 1.94091 A16 1.94588 0.00023 0.00090 -0.00065 0.00025 1.94613 A17 1.85698 0.00008 -0.00060 0.00112 0.00052 1.85750 A18 1.92603 0.00007 0.00045 -0.00067 -0.00022 1.92581 A19 1.90668 0.00005 -0.00037 0.00067 0.00030 1.90698 A20 1.88308 -0.00004 -0.00011 0.00110 0.00099 1.88406 A21 1.91640 0.00051 0.00050 0.00081 0.00131 1.91771 A22 1.90088 -0.00002 0.00019 0.00053 0.00072 1.90159 A23 1.88348 -0.00025 -0.00007 -0.00084 -0.00090 1.88258 A24 1.89993 -0.00016 -0.00028 -0.00023 -0.00052 1.89941 A25 1.95653 -0.00021 -0.00053 -0.00033 -0.00086 1.95567 A26 1.90591 0.00013 0.00021 0.00008 0.00029 1.90620 A27 2.14313 -0.00035 -0.00045 0.00024 -0.00020 2.14293 A28 2.10589 0.00018 0.00027 -0.00033 -0.00006 2.10583 A29 2.03410 0.00017 0.00018 0.00010 0.00028 2.03438 A30 1.92465 -0.00018 -0.00091 -0.00003 -0.00094 1.92371 A31 1.92874 -0.00008 0.00005 -0.00034 -0.00029 1.92844 A32 1.92222 0.00005 0.00008 0.00031 0.00039 1.92261 A33 1.89805 0.00010 0.00032 -0.00009 0.00023 1.89828 A34 1.89624 0.00006 0.00034 -0.00013 0.00022 1.89645 A35 1.89323 0.00004 0.00014 0.00028 0.00042 1.89366 A36 1.98371 0.00006 -0.00052 0.00082 0.00031 1.98402 A37 2.12005 0.00020 0.00061 -0.00020 0.00041 2.12046 A38 2.17940 -0.00026 -0.00011 -0.00064 -0.00075 2.17865 A39 2.08228 -0.00023 -0.00062 0.00039 -0.00023 2.08205 A40 2.04515 0.00029 0.00049 -0.00004 0.00045 2.04560 A41 2.15572 -0.00006 0.00012 -0.00034 -0.00022 2.15551 A42 2.13244 -0.00008 -0.00022 0.00005 -0.00017 2.13226 A43 2.05879 -0.00007 -0.00105 0.00064 -0.00042 2.05837 A44 2.09195 0.00016 0.00128 -0.00069 0.00059 2.09253 A45 2.00246 -0.00006 -0.00023 0.00008 -0.00015 2.00231 A46 2.07567 -0.00020 0.00012 -0.00090 -0.00077 2.07490 A47 2.20495 0.00025 0.00012 0.00081 0.00093 2.20588 A48 2.04832 0.00002 0.00011 0.00003 0.00014 2.04845 A49 2.11113 0.00001 0.00021 -0.00017 0.00003 2.11116 A50 2.12374 -0.00003 -0.00031 0.00015 -0.00017 2.12357 A51 2.06604 0.00004 0.00024 -0.00005 0.00019 2.06623 A52 2.12211 0.00001 0.00036 -0.00029 0.00006 2.12217 A53 2.09504 -0.00006 -0.00059 0.00034 -0.00025 2.09479 A54 1.92639 0.00019 -0.00117 0.00216 0.00099 1.92738 A55 2.14084 -0.00001 0.00002 0.00001 0.00004 2.14088 A56 2.21589 -0.00017 0.00117 -0.00217 -0.00100 2.21489 A57 1.92153 -0.00002 0.00001 0.00010 0.00011 1.92164 A58 2.10886 0.00004 0.00062 -0.00064 -0.00001 2.10885 A59 2.25274 -0.00002 -0.00064 0.00053 -0.00011 2.25263 A60 2.06879 -0.00000 0.00020 -0.00022 -0.00002 2.06877 A61 2.08464 0.00008 0.00022 0.00002 0.00025 2.08489 A62 2.12976 -0.00008 -0.00042 0.00020 -0.00022 2.12953 A63 2.12344 0.00025 -0.00038 0.00138 0.00100 2.12444 A64 2.08359 -0.00018 0.00004 -0.00074 -0.00070 2.08289 A65 2.07616 -0.00007 0.00034 -0.00064 -0.00030 2.07586 A66 2.00371 -0.00005 -0.00245 0.00340 0.00096 2.00466 A67 2.12221 0.00007 0.00116 -0.00140 -0.00024 2.12197 A68 2.15725 -0.00002 0.00128 -0.00200 -0.00072 2.15653 A69 2.10784 0.00006 -0.00018 0.00039 0.00021 2.10805 A70 2.09995 -0.00008 -0.00022 -0.00009 -0.00031 2.09964 A71 2.07533 0.00002 0.00040 -0.00030 0.00010 2.07543 A72 2.10887 -0.00005 -0.00038 0.00021 -0.00018 2.10869 A73 2.07468 -0.00012 -0.00037 -0.00029 -0.00066 2.07402 A74 2.09963 0.00018 0.00075 0.00009 0.00084 2.10047 A75 2.08868 0.00015 0.00007 0.00041 0.00048 2.08916 A76 2.10072 0.00006 0.00024 0.00022 0.00046 2.10118 A77 2.09376 -0.00021 -0.00031 -0.00062 -0.00094 2.09282 A78 2.08768 0.00022 0.00020 0.00062 0.00082 2.08850 A79 2.10227 -0.00002 0.00014 -0.00007 0.00007 2.10234 A80 2.09323 -0.00021 -0.00033 -0.00055 -0.00089 2.09234 A81 2.09711 -0.00031 -0.00005 -0.00098 -0.00103 2.09608 A82 2.09270 0.00015 -0.00013 0.00060 0.00047 2.09317 A83 2.09337 0.00016 0.00018 0.00038 0.00056 2.09393 A84 3.14314 -0.00013 -0.00133 -0.00232 -0.00365 3.13949 A85 3.14110 0.00000 0.00004 -0.00001 0.00003 3.14113 D1 0.00582 -0.00002 -0.00079 -0.00041 -0.00120 0.00462 D2 -3.12908 0.00005 0.00039 0.00229 0.00268 -3.12640 D3 -0.00555 0.00005 0.00169 -0.00052 0.00117 -0.00438 D4 3.12545 -0.00001 0.00071 -0.00086 -0.00015 3.12530 D5 -2.84968 -0.00016 -0.00065 0.00091 0.00026 -2.84942 D6 -0.76664 0.00018 0.00098 0.00028 0.00126 -0.76539 D7 1.34325 0.00008 0.00090 0.00124 0.00213 1.34538 D8 3.00394 -0.00008 -0.00097 -0.00023 -0.00120 3.00274 D9 0.01562 -0.00013 -0.00251 0.00018 -0.00233 0.01328 D10 -1.01633 -0.00006 -0.00511 0.00633 0.00122 -1.01511 D11 1.06255 0.00003 -0.00504 0.00684 0.00180 1.06435 D12 3.12958 0.00004 -0.00472 0.00676 0.00204 3.13162 D13 1.93677 -0.00001 -0.00329 0.00586 0.00257 1.93933 D14 -2.26755 0.00008 -0.00322 0.00637 0.00315 -2.26440 D15 -0.20051 0.00008 -0.00290 0.00629 0.00339 -0.19712 D16 -0.02311 0.00013 0.00265 -0.00028 0.00238 -0.02074 D17 3.12959 0.00004 0.00047 -0.00019 0.00028 3.12987 D18 -2.99119 0.00003 0.00093 0.00011 0.00104 -2.99015 D19 0.16152 -0.00006 -0.00125 0.00020 -0.00106 0.16046 D20 -0.00430 -0.00001 -0.00036 0.00122 0.00086 -0.00344 D21 3.13034 -0.00008 -0.00159 -0.00158 -0.00316 3.12718 D22 -0.00014 0.00004 0.00175 -0.00167 0.00007 -0.00007 D23 -3.12714 0.00001 0.00068 -0.00093 -0.00025 -3.12739 D24 -0.00351 0.00008 0.00167 -0.00008 0.00159 -0.00193 D25 3.13198 0.00002 0.00062 -0.00039 0.00023 3.13221 D26 0.01934 -0.00007 -0.00147 0.00017 -0.00130 0.01804 D27 -3.13396 0.00002 0.00082 0.00010 0.00092 -3.13304 D28 -0.00973 -0.00001 -0.00017 -0.00005 -0.00023 -0.00996 D29 3.13810 0.00005 0.00090 0.00027 0.00116 3.13926 D30 -0.92522 -0.00005 -0.01348 -0.00062 -0.01410 -0.93933 D31 1.23364 -0.00008 -0.01247 -0.00299 -0.01546 1.21818 D32 -3.00071 0.00004 -0.01249 -0.00134 -0.01383 -3.01454 D33 -2.99495 -0.00022 -0.01576 0.00120 -0.01456 -3.00951 D34 -0.83609 -0.00024 -0.01475 -0.00117 -0.01592 -0.85201 D35 1.21275 -0.00012 -0.01477 0.00048 -0.01429 1.19846 D36 1.18055 -0.00004 -0.01359 -0.00145 -0.01504 1.16551 D37 -2.94377 -0.00006 -0.01258 -0.00382 -0.01640 -2.96017 D38 -0.89493 0.00005 -0.01260 -0.00218 -0.01477 -0.90970 D39 1.23324 0.00021 0.00281 0.00763 0.01044 1.24368 D40 -0.84621 0.00004 0.00245 0.00665 0.00910 -0.83711 D41 -2.95661 0.00011 0.00272 0.00691 0.00963 -2.94697 D42 -2.99237 0.00018 0.00530 0.00455 0.00985 -2.98252 D43 1.21136 0.00001 0.00494 0.00357 0.00851 1.21987 D44 -0.89904 0.00008 0.00521 0.00383 0.00904 -0.88999 D45 -0.88816 0.00004 0.00232 0.00721 0.00952 -0.87863 D46 -2.96761 -0.00014 0.00196 0.00623 0.00819 -2.95943 D47 1.20518 -0.00006 0.00223 0.00649 0.00872 1.21390 D48 -3.05637 -0.00011 0.00137 -0.00527 -0.00390 -3.06027 D49 0.07251 -0.00009 0.00191 -0.00388 -0.00197 0.07055 D50 1.15460 0.00016 0.00079 -0.00266 -0.00187 1.15273 D51 -1.99971 0.00018 0.00134 -0.00127 0.00007 -1.99964 D52 -0.95599 -0.00002 0.00240 -0.00534 -0.00294 -0.95893 D53 2.17289 0.00000 0.00295 -0.00395 -0.00100 2.17189 D54 1.11599 0.00005 0.00372 -0.00352 0.00020 1.11619 D55 -0.98307 0.00009 0.00387 -0.00317 0.00071 -0.98236 D56 -3.07456 0.00006 0.00362 -0.00350 0.00012 -3.07445 D57 -1.05411 -0.00003 0.00246 -0.00120 0.00126 -1.05285 D58 3.13001 0.00002 0.00262 -0.00085 0.00177 3.13178 D59 1.03851 -0.00002 0.00236 -0.00118 0.00118 1.03970 D60 -3.12168 -0.00004 0.00256 -0.00256 -0.00000 -3.12168 D61 1.06244 -0.00000 0.00271 -0.00220 0.00051 1.06295 D62 -1.02905 -0.00004 0.00246 -0.00254 -0.00008 -1.02913 D63 1.88604 0.00013 0.00294 -0.00391 -0.00097 1.88507 D64 -1.24808 0.00021 0.00426 -0.00091 0.00336 -1.24473 D65 -2.22890 -0.00015 0.00350 -0.00666 -0.00317 -2.23207 D66 0.92016 -0.00006 0.00482 -0.00366 0.00116 0.92132 D67 -0.14695 -0.00007 0.00324 -0.00557 -0.00233 -0.14928 D68 3.00211 0.00001 0.00456 -0.00257 0.00200 3.00410 D69 -0.00635 -0.00002 0.00053 -0.00117 -0.00064 -0.00699 D70 3.12590 0.00000 0.00091 -0.00031 0.00059 3.12649 D71 -3.13571 -0.00004 0.00000 -0.00250 -0.00250 -3.13821 D72 -0.00347 -0.00002 0.00038 -0.00165 -0.00127 -0.00474 D73 -3.12805 0.00000 -0.00122 0.00081 -0.00041 -3.12845 D74 0.01984 0.00001 -0.00167 0.00124 -0.00044 0.01940 D75 0.00160 0.00002 -0.00071 0.00212 0.00141 0.00301 D76 -3.13370 0.00002 -0.00117 0.00255 0.00138 -3.13232 D77 3.13507 0.00003 0.00053 0.00092 0.00145 3.13651 D78 -0.00379 0.00002 0.00048 0.00068 0.00116 -0.00262 D79 0.00263 0.00000 0.00017 0.00008 0.00025 0.00288 D80 -3.13622 -0.00000 0.00012 -0.00016 -0.00004 -3.13626 D81 0.00093 -0.00000 0.00050 -0.00103 -0.00054 0.00040 D82 -3.14032 -0.00001 -0.00010 -0.00048 -0.00058 -3.14090 D83 3.13612 -0.00001 0.00095 -0.00146 -0.00051 3.13561 D84 -0.00514 -0.00002 0.00036 -0.00091 -0.00055 -0.00569 D85 0.00450 -0.00006 -0.00230 0.00133 -0.00097 0.00353 D86 -3.12538 -0.00000 -0.00123 0.00172 0.00049 -3.12489 D87 3.13024 -0.00003 -0.00114 0.00050 -0.00064 3.12960 D88 0.00036 0.00003 -0.00007 0.00089 0.00082 0.00118 D89 -2.95732 -0.00000 0.00157 -0.00234 -0.00076 -2.95808 D90 0.18601 -0.00000 0.00246 -0.00346 -0.00100 0.18500 D91 0.20073 -0.00003 0.00037 -0.00149 -0.00112 0.19961 D92 -2.93913 -0.00003 0.00125 -0.00261 -0.00136 -2.94049 D93 -3.14100 0.00000 0.00031 -0.00044 -0.00013 -3.14113 D94 0.00015 0.00001 -0.00041 0.00113 0.00071 0.00086 D95 -0.00217 0.00001 0.00036 -0.00020 0.00016 -0.00201 D96 3.13898 0.00002 -0.00037 0.00137 0.00100 3.13998 D97 3.13929 -0.00000 -0.00064 0.00091 0.00028 3.13956 D98 -0.00186 -0.00001 0.00010 -0.00067 -0.00057 -0.00243 D99 -0.00264 0.00001 -0.00005 0.00037 0.00032 -0.00232 D100 3.13941 -0.00000 0.00068 -0.00121 -0.00053 3.13887 D101 -3.13149 0.00000 0.00094 -0.00100 -0.00007 -3.13156 D102 0.02278 0.00001 0.00089 -0.00051 0.00038 0.02316 D103 0.00837 0.00000 0.00005 0.00011 0.00017 0.00854 D104 -3.12054 0.00001 0.00000 0.00061 0.00062 -3.11993 D105 3.13345 -0.00001 -0.00092 0.00088 -0.00004 3.13342 D106 -0.00425 -0.00001 -0.00081 0.00055 -0.00027 -0.00452 D107 -0.00645 -0.00001 -0.00006 -0.00021 -0.00027 -0.00672 D108 3.13902 -0.00001 0.00005 -0.00055 -0.00050 3.13852 D109 -0.00470 0.00000 0.00007 -0.00003 0.00004 -0.00467 D110 -3.13968 0.00000 -0.00017 0.00033 0.00016 -3.13952 D111 3.12439 -0.00001 0.00011 -0.00052 -0.00041 3.12398 D112 -0.01059 -0.00001 -0.00012 -0.00016 -0.00029 -0.01088 D113 0.00090 0.00000 -0.00006 0.00022 0.00016 0.00107 D114 -3.13824 -0.00000 0.00024 -0.00033 -0.00009 -3.13833 D115 3.13855 0.00001 -0.00017 0.00057 0.00040 3.13895 D116 -0.00059 0.00000 0.00013 0.00001 0.00015 -0.00044 D117 -0.00098 -0.00000 -0.00019 0.00004 -0.00015 -0.00113 D118 -3.13987 -0.00000 -0.00057 0.00072 0.00015 -3.13972 D119 3.13402 -0.00000 0.00005 -0.00032 -0.00026 3.13376 D120 -0.00486 -0.00000 -0.00033 0.00036 0.00003 -0.00483 D121 0.00287 0.00000 0.00018 -0.00014 0.00005 0.00292 D122 -3.14143 -0.00000 0.00057 -0.00081 -0.00025 3.14151 D123 -3.14116 0.00001 -0.00012 0.00042 0.00030 -3.14086 D124 -0.00228 0.00000 0.00027 -0.00026 0.00001 -0.00227 Item Value Threshold Converged? Maximum Force 0.000509 0.000002 NO RMS Force 0.000142 0.000001 NO Maximum Displacement 0.089959 0.000006 NO RMS Displacement 0.020799 0.000004 NO Predicted change in Energy=-1.701939D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.765139 -1.634715 2.630687 2 9 0 -3.564978 -1.014671 1.750364 3 9 0 -6.949457 -0.901562 -1.488433 4 8 0 -0.764939 0.271057 -1.202764 5 7 0 -2.139456 1.987402 0.762780 6 7 0 1.555852 -1.067896 0.260023 7 7 0 -1.859653 2.697849 -0.351414 8 7 0 -3.737194 3.477216 0.627419 9 7 0 8.611656 0.931591 -1.747422 10 6 0 -1.495151 -0.215670 -0.100032 11 6 0 -0.873684 -1.581880 0.312232 12 6 0 -1.377648 0.797891 1.066756 13 6 0 -2.968853 -0.416852 -0.466509 14 6 0 -0.807095 -2.540924 -0.877444 15 6 0 0.490008 -1.406196 0.918503 16 6 0 -3.933691 -0.800290 0.465836 17 6 0 -3.412353 -0.206988 -1.773400 18 6 0 2.656843 -0.965443 1.078806 19 6 0 -5.273496 -0.969739 0.154543 20 6 0 -4.746397 -0.365578 -2.137794 21 6 0 -3.265126 2.453759 1.322412 22 6 0 2.414780 -1.235804 2.403381 23 6 0 -5.656592 -0.744638 -1.161049 24 6 0 3.943069 -0.572421 0.491324 25 6 0 -2.846478 3.579162 -0.386845 26 6 0 5.142235 -0.657846 1.215878 27 6 0 3.979527 -0.096485 -0.828554 28 6 0 6.344466 -0.270266 0.645823 29 6 0 5.176212 0.292256 -1.410613 30 6 0 6.366226 0.208322 -0.673191 31 6 0 7.603076 0.607010 -1.266425 32 1 0 -1.532065 -2.002709 1.078925 33 1 0 -0.327411 1.071440 1.191731 34 1 0 -1.755395 0.389447 2.002617 35 1 0 -0.138183 -2.145701 -1.643451 36 1 0 -1.799767 -2.678290 -1.314304 37 1 0 -0.432196 -3.515748 -0.554912 38 1 0 -0.976076 1.221567 -1.278299 39 1 0 -2.679540 0.083137 -2.518109 40 1 0 -5.989305 -1.264198 0.913255 41 1 0 -5.080640 -0.200635 -3.156335 42 1 0 -3.688771 2.029269 2.221459 43 1 0 3.099306 -1.211520 3.239923 44 1 0 -2.915109 4.321122 -1.170242 45 1 0 5.142451 -1.041569 2.231012 46 1 0 3.052226 -0.033901 -1.387871 47 1 0 7.268072 -0.340805 1.211172 48 1 0 5.197154 0.662259 -2.430667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461987 0.000000 3 F 8.776084 4.685862 0.000000 4 O 4.546257 4.267819 6.301183 0.000000 5 N 5.004546 3.466969 6.045675 2.949321 0.000000 6 N 2.562530 5.333558 8.684759 3.052640 4.821090 7 N 5.878228 4.594389 6.336772 2.795087 1.350723 8 N 7.100417 4.633326 5.828306 4.739549 2.188752 9 N 9.344603 12.817678 15.670858 9.415598 11.090639 10 C 3.818302 2.889040 5.669882 1.409301 2.452161 11 C 2.839677 3.103709 6.373401 2.395916 3.813783 12 C 3.599304 2.921834 6.360990 2.409084 1.444883 13 C 5.001851 2.372188 4.138174 2.423330 2.824798 14 C 3.949698 4.103747 6.386661 2.831051 4.997125 15 C 1.749140 4.157907 7.835409 2.981249 4.295909 16 C 5.240405 1.353485 3.595034 3.738048 3.328465 17 C 6.235850 3.618364 3.615902 2.750082 3.587174 18 C 2.536692 6.258152 9.943631 4.294541 5.641245 19 C 6.560381 2.338312 2.347949 4.869183 4.351648 20 C 7.397712 4.115197 2.358479 4.139033 4.554776 21 C 5.888144 3.507572 5.721305 4.170327 1.340824 22 C 1.712341 6.019371 10.146273 5.038405 5.815642 23 C 7.510534 3.595010 1.342872 4.996163 4.851330 24 C 3.975498 7.625715 11.075870 5.074124 6.604808 25 C 7.023802 5.117345 6.174530 3.992754 2.086917 26 C 4.702651 8.730896 12.392809 6.450379 7.760519 27 C 4.966366 8.025798 10.978446 4.773371 6.657092 28 C 6.077030 9.998561 13.478946 7.365728 8.779959 29 C 6.285133 9.386599 12.184544 5.944823 7.817682 30 C 6.759036 10.295540 13.386705 7.151077 8.807597 31 C 8.183532 11.681451 14.632201 8.374999 10.046895 32 H 2.796521 2.357919 6.095243 3.311284 4.048438 33 H 3.253850 3.891757 7.411310 2.562352 2.075209 34 H 3.293144 2.304293 6.390025 3.357005 2.058678 35 H 4.398336 4.953800 6.925703 2.535301 5.184359 36 H 4.819828 3.908425 5.450357 3.127613 5.118432 37 H 3.888436 4.624284 7.083794 3.856207 5.910644 38 H 5.144935 4.569024 6.342958 0.976603 2.471024 39 H 6.428602 4.495447 4.501339 2.330481 3.831729 40 H 6.979210 2.576893 2.611801 5.841964 5.041516 41 H 8.349811 5.199576 2.601091 4.760694 5.366333 42 H 5.781830 3.082666 5.743270 4.833778 2.128350 43 H 2.449204 6.831560 11.109954 6.071894 6.619212 44 H 7.966385 6.117431 6.607089 4.585554 3.128013 45 H 4.435361 8.720726 12.651803 6.957806 8.022253 46 H 4.893075 7.389033 10.039751 3.833798 5.971978 47 H 6.780662 10.867373 14.482419 8.410157 9.701711 48 H 7.108878 9.852312 12.283057 6.099781 8.110484 6 7 8 9 10 6 N 0.000000 7 N 5.120582 0.000000 8 N 6.986370 2.256256 0.000000 9 N 7.603431 10.710594 12.830206 0.000000 10 C 3.188189 2.946972 4.381021 10.304254 0.000000 11 C 2.483858 4.441693 5.821811 10.026535 1.556507 12 C 3.568950 2.419374 3.597118 10.379001 1.550002 13 C 4.628678 3.308312 4.117133 11.728906 1.531854 14 C 3.007849 5.369295 6.860620 10.076115 2.546488 15 C 1.297716 4.896609 6.465421 8.861917 2.528957 16 C 5.499914 4.148073 4.285064 12.856270 2.570694 17 C 5.436822 3.587617 4.409400 12.077824 2.544778 18 C 1.375894 5.988653 7.799018 6.859016 4.380739 19 C 6.830868 5.036022 4.728556 14.143196 3.861259 20 C 6.779463 4.572639 4.840656 13.426564 3.839993 21 C 6.064037 2.199233 1.324133 12.361182 3.504569 22 C 2.315153 6.429097 7.950684 7.767113 4.753453 23 C 7.358212 5.188735 4.970589 14.378334 4.327026 24 C 2.449042 6.713900 8.683578 5.391636 5.481899 25 C 6.433824 1.323553 1.353699 11.838481 4.038452 26 C 3.734159 7.921081 9.812710 4.831598 6.781005 27 C 2.828929 6.490915 8.627802 4.832999 5.524224 28 C 4.869896 8.781330 10.755642 3.508879 7.875207 29 C 4.212843 7.510804 9.682270 3.510622 6.817822 30 C 5.063529 8.600370 10.698428 2.592112 7.893639 31 C 6.457885 9.734069 11.850168 1.163591 9.209507 32 H 3.328619 4.924269 5.924190 10.931305 2.141217 33 H 2.998586 2.715560 4.211037 9.410903 2.165392 34 H 4.015575 3.298644 3.918292 11.037775 2.203412 35 H 2.766700 5.300263 7.051732 9.275787 2.819313 36 H 4.041293 5.462015 6.739003 11.027990 2.762562 37 H 3.257059 6.378702 7.824479 10.148506 3.496757 38 H 3.744160 1.954285 4.042708 9.603581 1.929612 39 H 5.194365 3.493350 4.746867 11.349226 2.709087 40 H 7.575925 5.860992 5.256873 15.002959 4.724784 41 H 7.514430 5.161738 5.445019 13.811080 4.711363 42 H 6.398885 3.226817 2.154033 12.971408 3.903977 43 H 3.358972 7.264444 8.691787 7.736442 5.766807 44 H 7.146794 2.102257 2.149322 12.028648 4.872792 45 H 4.092578 8.347552 10.091533 5.635307 7.083336 46 H 2.454350 5.715177 7.904781 5.654089 4.729715 47 H 5.836336 9.746305 11.663359 3.489626 8.861659 48 H 4.846888 7.633180 9.853854 3.492591 7.140698 11 12 13 14 15 11 C 0.000000 12 C 2.546880 0.000000 13 C 2.520607 2.521594 0.000000 14 C 1.529552 3.905526 3.058391 0.000000 15 C 1.502693 2.892770 3.854968 2.489078 0.000000 16 C 3.161980 3.073865 1.395423 3.822279 4.487888 17 C 3.561605 3.635422 1.395958 3.610729 4.890078 18 C 3.665004 4.403023 5.859813 4.278775 2.217010 19 C 4.444989 4.374275 2.450055 4.845860 5.830275 20 C 4.741299 4.792835 2.440386 4.673191 6.151729 21 C 4.798524 2.523852 3.395352 5.985661 5.400316 22 C 3.912374 4.506106 6.155522 4.779919 2.436933 23 C 5.074223 5.064768 2.795312 5.179257 6.522491 24 C 4.924652 5.524392 6.979708 5.320957 3.577890 25 C 5.569289 3.464951 3.998681 6.469562 6.139207 26 C 6.153186 6.682086 8.287234 6.581983 4.721406 27 C 5.202062 5.752515 6.965177 5.374887 4.116345 28 C 7.343930 7.806996 9.380655 7.656438 5.969872 29 C 6.563675 7.024678 8.230204 6.641622 5.501821 30 C 7.522778 7.958806 9.358273 7.684829 6.298420 31 C 8.896003 9.280818 10.651472 8.988424 7.708609 32 H 1.094706 2.804880 2.639634 2.154678 2.114318 33 H 2.848165 1.092450 3.455718 4.190556 2.623263 34 H 2.742434 1.088741 2.866911 4.216764 3.072697 35 H 2.164152 4.188822 3.519490 1.091059 2.739544 36 H 2.169185 4.234556 2.683212 1.093213 3.441907 37 H 2.164878 4.704378 4.005697 1.093096 2.733427 38 H 3.224840 2.416618 2.704549 3.787556 3.725652 39 H 3.747562 3.880341 2.131374 3.617116 4.906572 40 H 5.160594 5.054024 3.427079 5.629559 6.480871 41 H 5.624702 5.704709 3.426596 5.378985 7.006411 42 H 4.960873 2.861979 3.704991 6.228477 5.564378 43 H 4.949061 5.366890 7.154837 5.829237 3.497904 44 H 6.419546 4.447595 4.790253 7.184506 6.982825 45 H 6.337787 6.873922 8.570890 6.878057 4.847769 46 H 4.549655 5.132334 6.103192 4.630340 3.710460 47 H 8.284719 8.721581 10.373767 8.626190 6.867523 48 H 7.029561 7.448381 8.467943 6.980249 6.136177 16 17 18 19 20 16 C 0.000000 17 C 2.374443 0.000000 18 C 6.621038 6.748738 0.000000 19 C 1.385891 2.786145 7.984019 0.000000 20 C 2.761948 1.391980 8.094091 2.428508 0.000000 21 C 3.430676 4.084764 6.842514 4.137368 4.702749 22 C 6.651829 7.242889 1.373386 8.014839 8.524201 23 C 2.370283 2.387603 8.612718 1.388602 1.387866 24 C 7.880097 7.704853 1.467644 9.231271 9.080852 25 C 4.592244 4.071570 7.286159 5.184209 4.715558 26 C 9.107979 9.073039 2.508102 10.474310 10.445936 27 C 8.049212 7.452840 2.478427 9.345987 8.827699 28 C 10.293388 10.052470 3.777474 11.649363 11.435246 29 C 9.365098 8.610709 3.758488 10.641370 9.970943 30 C 10.411675 9.849038 4.266936 11.728431 11.223405 31 C 11.750670 11.057093 5.695432 13.050341 12.418322 32 H 2.754904 3.859515 4.315423 3.989964 4.833157 33 H 4.127416 4.465786 3.614888 5.450315 5.716485 34 H 2.919271 4.166479 4.707122 4.199976 5.163250 35 H 4.545889 3.807320 4.076256 5.566606 4.964761 36 H 3.354015 2.986392 5.340617 4.140465 3.835284 37 H 4.547099 4.616703 4.326113 5.515766 5.571483 38 H 3.984646 2.867288 4.851500 5.032165 4.180082 39 H 3.355185 1.084333 6.520299 3.870429 2.148926 40 H 2.154284 3.869947 8.652892 1.083851 3.414855 41 H 3.846454 2.166963 8.853812 3.404501 1.084597 42 H 3.338953 4.586518 7.109203 3.972096 5.084973 43 H 7.571508 8.279143 2.219630 8.926469 9.549373 44 H 5.472031 4.595087 8.003289 5.942243 5.123956 45 H 9.249347 9.482432 2.740734 10.621151 10.832024 46 H 7.268192 6.478377 2.666194 8.518948 7.841614 47 H 11.235932 11.090404 4.655226 12.601705 12.472516 48 H 9.690259 8.678202 4.628065 10.907852 10.000821 21 22 23 24 25 21 C 0.000000 22 C 6.858768 0.000000 23 C 4.702811 8.837049 0.000000 24 C 7.861714 2.536081 9.742356 0.000000 25 C 2.088865 7.658335 5.214536 8.006546 0.000000 26 C 8.965330 3.030381 11.057666 1.403665 9.183708 27 C 7.975925 3.767211 9.663614 1.403539 7.765296 28 C 10.011111 4.411769 12.145584 2.425257 10.017882 29 C 9.132234 4.950457 10.885177 2.426040 8.730143 30 C 10.088972 5.211979 12.070389 2.799526 9.814198 31 C 11.323885 6.616786 13.328798 4.228048 10.899566 32 H 4.787785 4.233191 4.859213 5.689297 5.918906 33 H 3.249316 3.782999 6.101958 4.629238 3.889251 34 H 2.646384 4.493597 5.149200 5.973415 4.132103 35 H 6.303106 4.870563 5.713889 4.867145 6.456623 36 H 5.952938 5.802099 4.317128 6.377707 6.411825 37 H 6.869123 4.696265 5.944811 5.375940 7.496317 38 H 3.677192 5.575961 5.078084 5.527020 3.138686 39 H 4.551083 7.205051 3.374857 7.303793 4.097847 40 H 4.627285 8.535217 2.164111 9.965372 5.918257 41 H 5.513717 9.389533 2.146818 9.740173 5.191187 42 H 1.080719 6.924387 4.796691 8.246644 3.148790 43 H 7.590594 1.081189 9.810825 2.945366 8.453191 44 H 3.134147 8.488694 5.760011 8.587326 1.081168 45 H 9.150422 2.740005 11.323144 2.164517 9.593087 46 H 7.310473 4.027965 8.740715 2.148250 6.989348 47 H 10.898175 5.077089 13.146766 3.409908 10.964667 48 H 9.428958 5.891711 11.017944 3.411039 8.796905 26 27 28 29 30 26 C 0.000000 27 C 2.417999 0.000000 28 C 1.385836 2.792298 0.000000 29 C 2.793260 1.386351 2.431086 0.000000 30 C 2.411842 2.411095 1.403324 1.402487 0.000000 31 C 3.717180 3.717089 2.451613 2.451435 1.428523 32 H 6.809823 6.135944 8.076427 7.514363 8.386988 33 H 5.736552 4.898500 6.827308 6.137522 7.001977 34 H 7.020903 6.414124 8.239166 7.727015 8.552981 35 H 6.186461 4.671068 7.126203 5.851551 6.984996 36 H 7.659988 6.348379 8.716032 7.582724 8.684872 37 H 6.509807 5.588340 7.609078 6.832815 7.752498 38 H 6.869268 5.147575 7.714800 6.223485 7.436546 39 H 8.698958 6.872411 9.569119 7.936190 9.232837 40 H 11.152149 10.187004 12.376645 11.510503 12.543695 41 H 11.128003 9.355000 12.041358 10.416021 11.720238 42 H 9.285389 8.521983 10.413277 9.736380 10.620632 43 H 2.928630 4.309362 4.259856 5.310590 5.291614 44 H 9.767522 8.195609 10.493744 9.042069 10.163925 45 H 1.085238 3.406835 2.133676 3.878359 3.390317 46 H 3.396609 1.084730 3.876935 2.149003 3.398829 47 H 2.149354 3.877461 1.085193 3.413269 2.160021 48 H 3.878528 2.150598 3.413315 1.085288 2.159053 31 32 33 34 35 31 C 0.000000 32 H 9.785812 0.000000 33 H 8.315699 3.303681 0.000000 34 H 9.915390 2.574003 1.778143 0.000000 35 H 8.224760 3.061811 4.292326 4.726115 0.000000 36 H 9.960370 2.501123 4.744315 4.518290 1.775627 37 H 9.059194 2.483631 4.909587 4.852047 1.774371 38 H 8.601144 4.032566 2.558193 3.473352 3.489111 39 H 10.371758 4.313479 4.502462 4.624373 3.491595 40 H 13.892633 4.521043 6.131053 4.674104 6.445884 41 H 12.849152 5.811822 6.566357 6.166055 5.522678 42 H 11.903528 4.713132 3.643696 2.544573 6.706309 43 H 6.625570 5.171605 4.598847 5.259482 5.933075 44 H 11.155093 6.852911 4.778653 5.183632 7.053725 45 H 4.583073 6.841072 5.955191 7.048422 6.641964 46 H 4.597364 5.565699 4.392956 5.898123 3.834544 47 H 2.673774 8.956664 7.725683 9.087498 8.139972 48 H 2.673383 8.043735 6.618912 8.250234 6.080310 36 37 38 39 40 36 H 0.000000 37 H 1.774335 0.000000 38 H 3.986058 4.822992 0.000000 39 H 3.138252 4.675112 2.394774 0.000000 40 H 4.951152 6.173043 6.009526 4.954202 0.000000 41 H 4.505106 6.274186 4.732560 2.500628 4.303302 42 H 6.183128 7.004337 4.501045 5.222019 4.225019 43 H 6.847870 5.672896 6.553090 8.259911 9.381845 44 H 7.089183 8.243787 3.657699 4.453398 6.707267 45 H 7.965081 6.705194 7.407660 9.219689 11.211692 46 H 5.526305 4.995826 4.220831 5.843310 9.410531 47 H 9.698844 8.514308 8.752397 10.632133 13.292835 48 H 7.833418 7.256981 6.304723 7.898438 11.833423 41 42 43 44 45 41 H 0.000000 42 H 5.985854 0.000000 43 H 10.432906 7.590651 0.000000 44 H 5.392622 4.165907 9.286166 0.000000 45 H 11.586297 9.349899 2.285000 10.259204 0.000000 46 H 8.324588 7.919910 4.775509 7.390715 4.298925 47 H 13.099063 11.255681 4.717265 11.449973 2.459555 48 H 10.339449 10.122779 6.329898 8.988034 4.963595 46 47 48 46 H 0.000000 47 H 4.962114 0.000000 48 H 2.484507 4.307880 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866349 0.0628318 0.0601893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.4478237041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.3935220978 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000707 -0.000029 -0.002641 Rot= 1.000000 -0.000070 0.000088 -0.000020 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3621 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2820 2475. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26262593 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000035740 0.000001277 -0.000049083 2 9 0.000152732 0.000137659 0.000046096 3 9 0.000091287 0.000030576 0.000041989 4 8 -0.000065737 0.000377888 0.000056844 5 7 0.000019112 -0.000108255 0.000093475 6 7 -0.000032032 -0.000176025 0.000186349 7 7 -0.000143393 -0.000036468 0.000006124 8 7 0.000414003 -0.000310245 -0.000084156 9 7 -0.000157125 -0.000019590 -0.000023328 10 6 0.000029679 -0.000050687 0.000075630 11 6 0.000024999 0.000111791 -0.000163868 12 6 -0.000193783 0.000024735 -0.000019695 13 6 -0.000053276 0.000006157 -0.000010332 14 6 -0.000009229 -0.000102925 -0.000088141 15 6 -0.000012902 0.000136745 0.000020855 16 6 0.000006221 0.000012862 0.000017173 17 6 -0.000023877 0.000056180 0.000003265 18 6 -0.000076366 0.000086303 0.000024925 19 6 0.000075507 0.000020089 0.000011756 20 6 0.000000106 -0.000031188 0.000047531 21 6 -0.000089201 -0.000140690 0.000299866 22 6 0.000115160 -0.000010687 0.000002052 23 6 -0.000129395 -0.000034152 -0.000115056 24 6 0.000097568 -0.000058103 0.000024084 25 6 0.000041758 0.000374219 -0.000373796 26 6 0.000023398 0.000058513 -0.000078092 27 6 0.000007311 0.000046600 -0.000124026 28 6 -0.000126802 -0.000040654 0.000030662 29 6 -0.000018155 -0.000060522 0.000149142 30 6 -0.000045850 0.000046261 -0.000160146 31 6 0.000241311 0.000015751 0.000086516 32 1 0.000006638 -0.000047594 0.000020176 33 1 0.000026432 -0.000041599 0.000036183 34 1 -0.000130076 -0.000110485 0.000043861 35 1 -0.000001193 0.000019450 0.000040328 36 1 0.000018160 -0.000022826 -0.000001471 37 1 0.000011260 -0.000003955 -0.000024417 38 1 -0.000078860 -0.000155307 -0.000094100 39 1 0.000019761 -0.000006041 0.000027552 40 1 -0.000003220 -0.000004082 -0.000003857 41 1 -0.000013340 0.000002401 0.000003426 42 1 -0.000027969 -0.000029135 0.000037299 43 1 0.000033262 -0.000004507 -0.000013686 44 1 0.000003649 0.000040290 -0.000040003 45 1 -0.000010817 -0.000013330 0.000043142 46 1 -0.000019840 -0.000009918 0.000023018 47 1 0.000028686 0.000007330 -0.000005776 48 1 0.000010178 0.000015894 -0.000026288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414003 RMS 0.000101905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452929 RMS 0.000093024 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.41D-06 DEPred=-1.70D-05 R= 3.77D-01 Trust test= 3.77D-01 RLast= 5.50D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 0 0 Eigenvalues --- 0.00247 0.00377 0.00539 0.00680 0.00746 Eigenvalues --- 0.01007 0.01186 0.01280 0.01466 0.01679 Eigenvalues --- 0.01695 0.01719 0.01769 0.01800 0.01882 Eigenvalues --- 0.01983 0.02055 0.02063 0.02123 0.02131 Eigenvalues --- 0.02165 0.02167 0.02172 0.02180 0.02189 Eigenvalues --- 0.02198 0.02202 0.02220 0.02224 0.02241 Eigenvalues --- 0.02249 0.02260 0.02349 0.02394 0.02484 Eigenvalues --- 0.02509 0.02564 0.02628 0.03915 0.04806 Eigenvalues --- 0.04923 0.05459 0.05507 0.05633 0.05676 Eigenvalues --- 0.05937 0.06408 0.07389 0.09130 0.12593 Eigenvalues --- 0.14662 0.15666 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16010 0.16035 0.16820 Eigenvalues --- 0.17090 0.18441 0.20014 0.21903 0.22312 Eigenvalues --- 0.22504 0.22575 0.22702 0.23411 0.23653 Eigenvalues --- 0.24046 0.24177 0.24616 0.24746 0.24884 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25328 Eigenvalues --- 0.26389 0.27559 0.28167 0.29204 0.29276 Eigenvalues --- 0.29744 0.32093 0.32906 0.34008 0.34306 Eigenvalues --- 0.34440 0.34454 0.34501 0.34807 0.35258 Eigenvalues --- 0.35285 0.35345 0.35351 0.35427 0.35445 Eigenvalues --- 0.35543 0.35698 0.35873 0.35882 0.35984 Eigenvalues --- 0.36876 0.39423 0.40860 0.41512 0.42263 Eigenvalues --- 0.42766 0.43058 0.43765 0.44972 0.45423 Eigenvalues --- 0.46381 0.46622 0.47025 0.47388 0.47528 Eigenvalues --- 0.47718 0.47900 0.48053 0.49013 0.51959 Eigenvalues --- 0.52568 0.52760 0.55006 0.56206 0.59897 Eigenvalues --- 0.61320 0.65083 1.25728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.21103477D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73647 -0.03234 -0.13123 0.17404 0.25306 Iteration 1 RMS(Cart)= 0.00757721 RMS(Int)= 0.00001080 Iteration 2 RMS(Cart)= 0.00002283 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30540 0.00001 0.00186 -0.00183 0.00003 3.30542 R2 3.23586 0.00010 0.00166 -0.00158 0.00008 3.23593 R3 2.55772 0.00006 0.00179 -0.00175 0.00003 2.55775 R4 2.53766 -0.00010 -0.00217 0.00211 -0.00005 2.53761 R5 2.66319 0.00003 -0.00232 0.00233 0.00001 2.66321 R6 1.84551 -0.00013 -0.00020 0.00016 -0.00004 1.84547 R7 2.55250 0.00023 -0.00032 0.00044 0.00012 2.55261 R8 2.73043 -0.00027 -0.00126 0.00112 -0.00014 2.73029 R9 2.53379 -0.00014 0.00142 -0.00147 -0.00005 2.53374 R10 2.45233 -0.00013 -0.00178 0.00173 -0.00005 2.45228 R11 2.60006 -0.00004 -0.00081 0.00081 -0.00000 2.60006 R12 2.50115 -0.00010 0.00029 -0.00033 -0.00004 2.50112 R13 2.50225 0.00007 -0.00210 0.00214 0.00004 2.50229 R14 2.55812 0.00006 -0.00075 0.00078 0.00003 2.55815 R15 2.19887 -0.00013 -0.00047 0.00045 -0.00002 2.19885 R16 2.94137 0.00003 0.00042 -0.00033 0.00009 2.94146 R17 2.92908 -0.00025 -0.00025 0.00007 -0.00018 2.92890 R18 2.89478 -0.00016 -0.00021 0.00010 -0.00011 2.89467 R19 2.89043 0.00012 -0.00002 0.00012 0.00010 2.89053 R20 2.83968 0.00008 -0.00049 0.00055 0.00006 2.83974 R21 2.06869 0.00003 0.00081 -0.00080 0.00000 2.06870 R22 2.06443 0.00002 0.00021 -0.00021 0.00001 2.06444 R23 2.05742 0.00012 0.00015 -0.00007 0.00008 2.05750 R24 2.63697 -0.00020 -0.00069 0.00059 -0.00011 2.63686 R25 2.63798 -0.00005 -0.00024 0.00023 -0.00000 2.63797 R26 2.06180 -0.00002 -0.00020 0.00018 -0.00002 2.06178 R27 2.06587 -0.00001 0.00009 -0.00010 -0.00001 2.06586 R28 2.06565 0.00000 0.00006 -0.00006 -0.00000 2.06565 R29 2.61895 -0.00004 -0.00033 0.00031 -0.00003 2.61893 R30 2.63046 0.00002 -0.00042 0.00043 0.00001 2.63047 R31 2.04909 -0.00001 0.00017 -0.00018 -0.00001 2.04909 R32 2.59532 -0.00005 -0.00020 0.00017 -0.00003 2.59530 R33 2.77345 0.00004 0.00003 -0.00000 0.00003 2.77348 R34 2.62408 0.00007 0.00032 -0.00028 0.00005 2.62412 R35 2.04818 -0.00000 -0.00007 0.00007 0.00000 2.04818 R36 2.62269 0.00001 0.00018 -0.00016 0.00002 2.62271 R37 2.04959 0.00000 -0.00002 0.00002 0.00001 2.04960 R38 2.04226 0.00005 0.00013 -0.00010 0.00003 2.04230 R39 2.04315 0.00001 -0.00013 0.00014 0.00001 2.04316 R40 2.65254 -0.00006 -0.00092 0.00090 -0.00002 2.65252 R41 2.65230 0.00004 -0.00047 0.00052 0.00005 2.65235 R42 2.04311 0.00006 -0.00010 0.00014 0.00004 2.04315 R43 2.61885 -0.00007 -0.00005 0.00001 -0.00004 2.61881 R44 2.05080 0.00005 0.00044 -0.00041 0.00003 2.05083 R45 2.61982 -0.00003 0.00000 -0.00003 -0.00003 2.61980 R46 2.04984 0.00000 0.00027 -0.00028 -0.00000 2.04984 R47 2.65190 0.00002 -0.00055 0.00058 0.00003 2.65192 R48 2.05072 0.00002 0.00014 -0.00012 0.00002 2.05073 R49 2.65032 -0.00003 -0.00048 0.00047 -0.00001 2.65031 R50 2.05090 0.00003 0.00015 -0.00012 0.00002 2.05092 R51 2.69952 0.00004 0.00077 -0.00075 0.00001 2.69953 A1 1.56195 0.00005 -0.00104 0.00110 0.00006 1.56201 A2 1.85943 0.00003 0.00101 -0.00089 0.00013 1.85955 A3 2.09132 -0.00027 -0.00077 0.00059 -0.00018 2.09113 A4 1.91268 0.00008 -0.00058 0.00063 0.00005 1.91273 A5 2.26682 0.00018 0.00122 -0.00109 0.00013 2.26696 A6 1.95484 0.00014 0.00121 -0.00109 0.00011 1.95496 A7 1.79042 0.00018 -0.00044 0.00069 0.00024 1.79067 A8 1.78942 0.00045 -0.00002 0.00050 0.00048 1.78990 A9 1.87918 0.00004 0.00030 -0.00001 0.00029 1.87946 A10 1.90064 0.00005 -0.00044 0.00057 0.00013 1.90078 A11 1.93546 0.00002 0.00001 0.00015 0.00016 1.93562 A12 1.92230 -0.00004 0.00028 -0.00040 -0.00011 1.92219 A13 1.90943 0.00011 -0.00199 0.00207 0.00008 1.90951 A14 1.91654 -0.00017 0.00182 -0.00235 -0.00053 1.91601 A15 1.94091 0.00008 -0.00119 0.00132 0.00014 1.94106 A16 1.94613 -0.00006 -0.00089 0.00088 -0.00000 1.94612 A17 1.85750 -0.00000 -0.00023 0.00022 -0.00002 1.85748 A18 1.92581 0.00001 -0.00036 0.00041 0.00005 1.92586 A19 1.90698 -0.00001 0.00205 -0.00207 -0.00002 1.90696 A20 1.88406 -0.00001 0.00075 -0.00092 -0.00017 1.88389 A21 1.91771 -0.00028 0.00058 -0.00084 -0.00027 1.91745 A22 1.90159 -0.00000 0.00021 -0.00036 -0.00015 1.90144 A23 1.88258 0.00022 0.00110 -0.00076 0.00034 1.88292 A24 1.89941 0.00008 -0.00233 0.00231 -0.00001 1.89940 A25 1.95567 -0.00000 0.00000 -0.00003 -0.00003 1.95564 A26 1.90620 -0.00001 0.00047 -0.00036 0.00012 1.90632 A27 2.14293 -0.00045 0.00137 -0.00180 -0.00042 2.14250 A28 2.10583 0.00033 -0.00130 0.00162 0.00032 2.10615 A29 2.03438 0.00012 -0.00005 0.00014 0.00010 2.03447 A30 1.92371 -0.00007 -0.00283 0.00273 -0.00010 1.92361 A31 1.92844 0.00004 0.00016 -0.00010 0.00007 1.92851 A32 1.92261 0.00003 0.00065 -0.00061 0.00003 1.92264 A33 1.89828 0.00002 0.00085 -0.00083 0.00002 1.89830 A34 1.89645 0.00000 0.00051 -0.00052 -0.00002 1.89644 A35 1.89366 -0.00002 0.00072 -0.00073 -0.00001 1.89365 A36 1.98402 -0.00010 -0.00005 -0.00006 -0.00011 1.98391 A37 2.12046 0.00010 0.00081 -0.00072 0.00010 2.12056 A38 2.17865 -0.00000 -0.00082 0.00082 0.00001 2.17866 A39 2.08205 -0.00020 0.00002 -0.00021 -0.00020 2.08185 A40 2.04560 0.00022 -0.00012 0.00032 0.00020 2.04580 A41 2.15551 -0.00001 0.00011 -0.00012 -0.00001 2.15550 A42 2.13226 -0.00008 -0.00016 0.00008 -0.00008 2.13219 A43 2.05837 0.00000 -0.00253 0.00252 -0.00002 2.05835 A44 2.09253 0.00007 0.00269 -0.00260 0.00009 2.09262 A45 2.00231 -0.00001 -0.00050 0.00049 -0.00001 2.00230 A46 2.07490 -0.00001 -0.00131 0.00132 0.00001 2.07491 A47 2.20588 0.00002 0.00180 -0.00180 0.00000 2.20588 A48 2.04845 -0.00001 0.00055 -0.00057 -0.00001 2.04844 A49 2.11116 0.00001 0.00045 -0.00043 0.00002 2.11118 A50 2.12357 0.00000 -0.00101 0.00100 -0.00000 2.12356 A51 2.06623 0.00000 0.00078 -0.00076 0.00002 2.06624 A52 2.12217 0.00001 0.00075 -0.00073 0.00001 2.12218 A53 2.09479 -0.00001 -0.00153 0.00149 -0.00003 2.09476 A54 1.92738 -0.00031 0.00048 -0.00080 -0.00032 1.92706 A55 2.14088 0.00016 -0.00030 0.00044 0.00014 2.14102 A56 2.21489 0.00016 -0.00017 0.00035 0.00018 2.21507 A57 1.92164 -0.00008 0.00038 -0.00044 -0.00006 1.92158 A58 2.10885 0.00007 0.00087 -0.00079 0.00008 2.10893 A59 2.25263 0.00001 -0.00126 0.00124 -0.00002 2.25260 A60 2.06877 -0.00000 0.00045 -0.00045 -0.00001 2.06876 A61 2.08489 0.00002 0.00079 -0.00077 0.00001 2.08490 A62 2.12953 -0.00002 -0.00123 0.00123 -0.00001 2.12952 A63 2.12444 -0.00000 0.00110 -0.00114 -0.00003 2.12440 A64 2.08289 -0.00001 -0.00134 0.00135 0.00001 2.08290 A65 2.07586 0.00001 0.00024 -0.00022 0.00002 2.07588 A66 2.00466 -0.00040 0.00056 -0.00101 -0.00045 2.00421 A67 2.12197 0.00019 0.00000 0.00021 0.00021 2.12218 A68 2.15653 0.00021 -0.00056 0.00080 0.00024 2.15677 A69 2.10805 -0.00000 -0.00003 0.00002 -0.00001 2.10803 A70 2.09964 -0.00001 -0.00075 0.00074 -0.00001 2.09962 A71 2.07543 0.00001 0.00077 -0.00075 0.00002 2.07545 A72 2.10869 -0.00004 -0.00093 0.00090 -0.00003 2.10866 A73 2.07402 -0.00002 -0.00167 0.00165 -0.00002 2.07400 A74 2.10047 0.00005 0.00260 -0.00255 0.00006 2.10053 A75 2.08916 0.00003 0.00069 -0.00067 0.00002 2.08918 A76 2.10118 0.00000 0.00114 -0.00113 0.00001 2.10119 A77 2.09282 -0.00004 -0.00183 0.00180 -0.00003 2.09280 A78 2.08850 0.00004 0.00145 -0.00142 0.00003 2.08852 A79 2.10234 -0.00001 0.00035 -0.00035 -0.00000 2.10234 A80 2.09234 -0.00003 -0.00180 0.00177 -0.00003 2.09232 A81 2.09608 -0.00004 -0.00142 0.00140 -0.00002 2.09606 A82 2.09317 -0.00002 0.00022 -0.00024 -0.00002 2.09314 A83 2.09393 0.00006 0.00120 -0.00116 0.00004 2.09398 A84 3.13949 0.00019 0.00065 0.00147 0.00212 3.14161 A85 3.14113 0.00001 -0.00018 0.00029 0.00010 3.14123 D1 0.00462 0.00002 -0.00021 0.00042 0.00021 0.00483 D2 -3.12640 -0.00000 0.00371 -0.00381 -0.00011 -3.12651 D3 -0.00438 -0.00000 0.00032 -0.00031 0.00000 -0.00438 D4 3.12530 0.00000 -0.00025 0.00026 0.00002 3.12532 D5 -2.84942 -0.00004 0.00383 -0.00471 -0.00088 -2.85031 D6 -0.76539 -0.00003 0.00409 -0.00487 -0.00078 -0.76617 D7 1.34538 -0.00020 0.00607 -0.00731 -0.00125 1.34413 D8 3.00274 0.00005 -0.00029 0.00044 0.00015 3.00289 D9 0.01328 0.00003 0.00038 -0.00025 0.00013 0.01342 D10 -1.01511 0.00002 -0.00200 0.00215 0.00015 -1.01497 D11 1.06435 -0.00005 -0.00436 0.00424 -0.00012 1.06422 D12 3.13162 0.00006 -0.00306 0.00319 0.00013 3.13175 D13 1.93933 0.00002 -0.00306 0.00321 0.00015 1.93948 D14 -2.26440 -0.00005 -0.00542 0.00530 -0.00012 -2.26451 D15 -0.19712 0.00006 -0.00411 0.00425 0.00013 -0.19699 D16 -0.02074 -0.00001 -0.00029 0.00025 -0.00004 -0.02078 D17 3.12987 -0.00002 -0.00272 0.00264 -0.00009 3.12979 D18 -2.99015 0.00002 0.00072 -0.00075 -0.00003 -2.99017 D19 0.16046 0.00001 -0.00171 0.00164 -0.00007 0.16040 D20 -0.00344 -0.00003 0.00003 -0.00039 -0.00036 -0.00380 D21 3.12718 -0.00001 -0.00401 0.00399 -0.00003 3.12714 D22 -0.00007 0.00003 0.00022 0.00015 0.00037 0.00030 D23 -3.12739 0.00001 0.00078 -0.00065 0.00014 -3.12726 D24 -0.00193 -0.00003 -0.00039 0.00021 -0.00018 -0.00210 D25 3.13221 -0.00001 -0.00073 0.00070 -0.00003 3.13218 D26 0.01804 0.00000 0.00005 -0.00010 -0.00005 0.01799 D27 -3.13304 0.00001 0.00261 -0.00262 -0.00001 -3.13306 D28 -0.00996 0.00002 0.00022 -0.00007 0.00015 -0.00981 D29 3.13926 -0.00000 0.00056 -0.00056 -0.00000 3.13926 D30 -0.93933 0.00001 0.00771 -0.00573 0.00198 -0.93735 D31 1.21818 0.00004 0.00574 -0.00359 0.00215 1.22033 D32 -3.01454 -0.00001 0.00603 -0.00410 0.00193 -3.01261 D33 -3.00951 -0.00005 0.00791 -0.00619 0.00171 -3.00780 D34 -0.85201 -0.00002 0.00594 -0.00405 0.00188 -0.85013 D35 1.19846 -0.00007 0.00622 -0.00456 0.00167 1.20012 D36 1.16551 0.00012 0.00675 -0.00436 0.00239 1.16790 D37 -2.96017 0.00015 0.00478 -0.00222 0.00256 -2.95761 D38 -0.90970 0.00009 0.00507 -0.00273 0.00234 -0.90736 D39 1.24368 -0.00021 -0.00484 -0.00381 -0.00866 1.23503 D40 -0.83711 -0.00009 -0.00404 -0.00427 -0.00830 -0.84541 D41 -2.94697 -0.00012 -0.00306 -0.00536 -0.00842 -2.95540 D42 -2.98252 -0.00016 -0.00458 -0.00371 -0.00830 -2.99082 D43 1.21987 -0.00003 -0.00377 -0.00417 -0.00794 1.21193 D44 -0.88999 -0.00007 -0.00280 -0.00526 -0.00806 -0.89805 D45 -0.87863 -0.00016 -0.00571 -0.00290 -0.00861 -0.88724 D46 -2.95943 -0.00003 -0.00490 -0.00335 -0.00826 -2.96768 D47 1.21390 -0.00007 -0.00393 -0.00444 -0.00838 1.20552 D48 -3.06027 0.00015 -0.00354 0.00952 0.00598 -3.05429 D49 0.07055 0.00012 0.00009 0.00525 0.00533 0.07588 D50 1.15273 0.00003 -0.00267 0.00815 0.00548 1.15821 D51 -1.99964 -0.00001 0.00096 0.00387 0.00483 -1.99480 D52 -0.95893 0.00012 -0.00289 0.00880 0.00591 -0.95302 D53 2.17189 0.00008 0.00074 0.00452 0.00526 2.17715 D54 1.11619 -0.00001 0.00086 -0.00095 -0.00009 1.11610 D55 -0.98236 -0.00001 0.00153 -0.00162 -0.00009 -0.98245 D56 -3.07445 -0.00003 0.00011 -0.00026 -0.00015 -3.07459 D57 -1.05285 -0.00000 0.00310 -0.00332 -0.00022 -1.05307 D58 3.13178 -0.00000 0.00377 -0.00399 -0.00023 3.13155 D59 1.03970 -0.00002 0.00235 -0.00263 -0.00028 1.03941 D60 -3.12168 0.00002 0.00114 -0.00117 -0.00003 -3.12172 D61 1.06295 0.00002 0.00180 -0.00184 -0.00004 1.06291 D62 -1.02913 0.00000 0.00038 -0.00048 -0.00010 -1.02923 D63 1.88507 -0.00006 0.00167 -0.00227 -0.00061 1.88447 D64 -1.24473 -0.00008 0.00602 -0.00698 -0.00096 -1.24568 D65 -2.23207 0.00001 -0.00075 0.00036 -0.00039 -2.23246 D66 0.92132 -0.00001 0.00361 -0.00434 -0.00074 0.92058 D67 -0.14928 -0.00001 0.00199 -0.00247 -0.00048 -0.14976 D68 3.00410 -0.00003 0.00635 -0.00718 -0.00083 3.00327 D69 -0.00699 0.00006 0.00134 -0.00088 0.00046 -0.00653 D70 3.12649 -0.00000 0.00251 -0.00268 -0.00017 3.12632 D71 -3.13821 0.00009 -0.00214 0.00322 0.00108 -3.13714 D72 -0.00474 0.00003 -0.00097 0.00142 0.00045 -0.00429 D73 -3.12845 -0.00000 -0.00267 0.00272 0.00005 -3.12841 D74 0.01940 0.00002 -0.00302 0.00333 0.00031 0.01971 D75 0.00301 -0.00004 0.00074 -0.00131 -0.00057 0.00244 D76 -3.13232 -0.00002 0.00040 -0.00070 -0.00030 -3.13262 D77 3.13651 -0.00006 0.00160 -0.00228 -0.00068 3.13583 D78 -0.00262 -0.00005 0.00138 -0.00191 -0.00053 -0.00316 D79 0.00288 -0.00000 0.00045 -0.00051 -0.00007 0.00281 D80 -3.13626 0.00001 0.00023 -0.00015 0.00008 -3.13618 D81 0.00040 0.00002 -0.00002 0.00032 0.00030 0.00070 D82 -3.14090 0.00001 -0.00066 0.00083 0.00018 -3.14073 D83 3.13561 -0.00000 0.00032 -0.00028 0.00003 3.13564 D84 -0.00569 -0.00001 -0.00033 0.00023 -0.00009 -0.00578 D85 0.00353 -0.00002 -0.00037 0.00017 -0.00021 0.00332 D86 -3.12489 -0.00002 0.00023 -0.00045 -0.00022 -3.12511 D87 3.12960 0.00000 -0.00101 0.00106 0.00005 3.12965 D88 0.00118 0.00000 -0.00041 0.00044 0.00003 0.00121 D89 -2.95808 -0.00001 0.00128 -0.00149 -0.00021 -2.95829 D90 0.18500 -0.00000 0.00202 -0.00207 -0.00005 0.18495 D91 0.19961 -0.00003 0.00194 -0.00242 -0.00047 0.19914 D92 -2.94049 -0.00002 0.00268 -0.00299 -0.00032 -2.94080 D93 -3.14113 0.00001 -0.00018 0.00031 0.00013 -3.14100 D94 0.00086 -0.00002 0.00034 -0.00058 -0.00023 0.00063 D95 -0.00201 -0.00000 0.00004 -0.00006 -0.00002 -0.00203 D96 3.13998 -0.00003 0.00057 -0.00095 -0.00038 3.13960 D97 3.13956 -0.00002 -0.00002 -0.00023 -0.00024 3.13932 D98 -0.00243 0.00001 -0.00055 0.00067 0.00012 -0.00231 D99 -0.00232 -0.00001 0.00061 -0.00074 -0.00012 -0.00244 D100 3.13887 0.00002 0.00008 0.00016 0.00024 3.13911 D101 -3.13156 0.00001 0.00112 -0.00103 0.00009 -3.13147 D102 0.02316 0.00000 0.00193 -0.00187 0.00006 0.02322 D103 0.00854 -0.00001 0.00039 -0.00045 -0.00006 0.00848 D104 -3.11993 -0.00001 0.00120 -0.00130 -0.00010 -3.12002 D105 3.13342 -0.00001 -0.00127 0.00118 -0.00010 3.13332 D106 -0.00452 -0.00001 -0.00158 0.00149 -0.00009 -0.00461 D107 -0.00672 0.00001 -0.00056 0.00062 0.00006 -0.00666 D108 3.13852 0.00001 -0.00086 0.00093 0.00007 3.13859 D109 -0.00467 0.00000 0.00013 -0.00009 0.00004 -0.00463 D110 -3.13952 -0.00000 0.00020 -0.00022 -0.00002 -3.13954 D111 3.12398 0.00001 -0.00068 0.00075 0.00007 3.12405 D112 -0.01088 0.00000 -0.00061 0.00062 0.00001 -0.01086 D113 0.00107 -0.00000 0.00021 -0.00024 -0.00003 0.00104 D114 -3.13833 0.00000 0.00010 -0.00008 0.00002 -3.13831 D115 3.13895 -0.00000 0.00051 -0.00055 -0.00004 3.13892 D116 -0.00044 0.00000 0.00040 -0.00039 0.00001 -0.00043 D117 -0.00113 -0.00000 -0.00048 0.00048 -0.00000 -0.00113 D118 -3.13972 -0.00000 -0.00043 0.00037 -0.00005 -3.13977 D119 3.13376 0.00000 -0.00054 0.00060 0.00005 3.13381 D120 -0.00483 0.00000 -0.00049 0.00049 0.00000 -0.00483 D121 0.00292 -0.00000 0.00031 -0.00031 -0.00001 0.00291 D122 3.14151 0.00000 0.00025 -0.00020 0.00005 3.14156 D123 -3.14086 -0.00000 0.00042 -0.00047 -0.00005 -3.14091 D124 -0.00227 -0.00000 0.00037 -0.00036 0.00001 -0.00226 Item Value Threshold Converged? Maximum Force 0.000453 0.000002 NO RMS Force 0.000093 0.000001 NO Maximum Displacement 0.052935 0.000006 NO RMS Displacement 0.007580 0.000004 NO Predicted change in Energy=-8.587158D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763252 -1.640625 2.627462 2 9 0 -3.564846 -1.007920 1.754839 3 9 0 -6.954083 -0.904503 -1.479501 4 8 0 -0.769315 0.270911 -1.203975 5 7 0 -2.133180 1.986914 0.761364 6 7 0 1.554641 -1.068855 0.258317 7 7 0 -1.844590 2.696690 -0.351090 8 7 0 -3.721628 3.485730 0.620167 9 7 0 8.608454 0.941610 -1.743884 10 6 0 -1.497447 -0.218410 -0.101006 11 6 0 -0.874512 -1.584929 0.308180 12 6 0 -1.379242 0.793024 1.067428 13 6 0 -2.971633 -0.419721 -0.465204 14 6 0 -0.806302 -2.541198 -0.883702 15 6 0 0.488695 -1.409094 0.915577 16 6 0 -3.935391 -0.798801 0.469951 17 6 0 -3.416849 -0.213798 -1.772136 18 6 0 2.655123 -0.966740 1.077827 19 6 0 -5.275783 -0.968236 0.161254 20 6 0 -4.751542 -0.372705 -2.134021 21 6 0 -3.258592 2.459077 1.316560 22 6 0 2.412699 -1.239832 2.401760 23 6 0 -5.660608 -0.747643 -1.154622 24 6 0 3.941295 -0.571519 0.491662 25 6 0 -2.826068 3.583769 -0.390231 26 6 0 5.140100 -0.656816 1.216805 27 6 0 3.978008 -0.093380 -0.827439 28 6 0 6.342240 -0.267063 0.648089 29 6 0 5.174630 0.297548 -1.408131 30 6 0 6.364296 0.213678 -0.670151 31 6 0 7.601098 0.614669 -1.261946 32 1 0 -1.532655 -2.008340 1.073659 33 1 0 -0.328068 1.060829 1.196926 34 1 0 -1.763023 0.385448 2.001259 35 1 0 -0.137615 -2.143293 -1.648502 36 1 0 -1.798619 -2.678871 -1.321260 37 1 0 -0.430224 -3.516275 -0.563318 38 1 0 -0.981900 1.221189 -1.278064 39 1 0 -2.684850 0.073179 -2.518858 40 1 0 -5.990767 -1.259148 0.922112 41 1 0 -5.087188 -0.211020 -3.152627 42 1 0 -3.688599 2.036270 2.213400 43 1 0 3.096851 -1.216543 3.238646 44 1 0 -2.887097 4.326764 -1.173304 45 1 0 5.140089 -1.042120 2.231356 46 1 0 3.050950 -0.030852 -1.387160 47 1 0 7.265593 -0.337491 1.213881 48 1 0 5.195799 0.669262 -2.427570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.460294 0.000000 3 F 8.773043 4.685997 0.000000 4 O 4.547817 4.266730 6.301497 0.000000 5 N 5.003067 3.464924 6.051683 2.944037 0.000000 6 N 2.562434 5.334084 8.685932 3.055166 4.815684 7 N 5.872386 4.595472 6.352072 2.787119 1.350785 8 N 7.100908 4.637343 5.842218 4.730614 2.188504 9 N 9.344720 12.815263 15.673882 9.417212 11.079333 10 C 3.818114 2.888188 5.669730 1.409309 2.451794 11 C 2.839796 3.108643 6.373379 2.396210 3.814143 12 C 3.598143 2.914241 6.359818 2.409125 1.444809 13 C 5.000456 2.372019 4.138081 2.423420 2.828316 14 C 3.950039 4.113686 6.389754 2.830530 4.997064 15 C 1.749154 4.158906 7.834918 2.982868 4.293120 16 C 5.238393 1.353503 3.595002 3.737693 3.330630 17 C 6.234224 3.618299 3.615900 2.750852 3.592989 18 C 2.536665 6.256841 9.943874 4.297112 5.634897 19 C 6.557761 2.338459 2.347941 4.869044 4.355342 20 C 7.395424 4.115213 2.358472 4.139730 4.561456 21 C 5.890776 3.507984 5.726105 4.163853 1.340795 22 C 1.712383 6.016922 10.144616 5.040722 5.811008 23 C 7.507832 3.595125 1.342844 4.996462 4.857114 24 C 3.975499 7.624187 11.077257 5.076881 6.596785 25 C 7.020255 5.121594 6.194481 3.983396 2.087154 26 C 4.702620 8.728622 12.393574 6.453064 7.752247 27 C 4.966384 8.024911 10.981517 4.776145 6.648198 28 C 6.076981 9.996206 13.480548 7.368431 8.770746 29 C 6.285124 9.385471 12.188342 5.947509 7.807993 30 C 6.759023 10.293724 13.389720 7.153786 8.797767 31 C 8.183520 11.679559 14.635864 8.377669 10.036584 32 H 2.796552 2.365301 6.093354 3.311388 4.052187 33 H 3.245808 3.881717 7.411468 2.565735 2.075036 34 H 3.298358 2.291018 6.381752 3.357692 2.058895 35 H 4.398648 4.961624 6.930180 2.534764 5.181539 36 H 4.820119 3.920972 5.454560 3.126410 5.120431 37 H 3.888898 4.635898 7.086712 3.855931 5.911001 38 H 5.146714 4.564980 6.342405 0.976581 2.463949 39 H 6.427375 4.495293 4.501386 2.331800 3.837523 40 H 6.976425 2.577138 2.611799 5.841651 5.044178 41 H 8.347506 5.199596 2.601071 4.761673 5.373677 42 H 5.788780 3.081021 5.740126 4.828785 2.128420 43 H 2.449301 6.828135 11.107635 6.074260 6.614552 44 H 7.961194 6.123090 6.633271 4.575576 3.128295 45 H 4.435291 8.718035 12.651418 6.960359 8.014759 46 H 4.893069 7.388882 10.043529 3.836540 5.963450 47 H 6.780621 10.864646 14.483611 8.412843 9.692501 48 H 7.108896 9.851619 12.288011 6.102332 8.100583 6 7 8 9 10 6 N 0.000000 7 N 5.109353 0.000000 8 N 6.979556 2.255925 0.000000 9 N 7.603095 10.690477 12.809848 0.000000 10 C 3.188670 2.946329 4.380379 10.304073 0.000000 11 C 2.483869 4.439364 5.823657 10.026017 1.556553 12 C 3.567762 2.419233 3.596871 10.376879 1.549906 13 C 4.629473 3.315912 4.122265 11.729734 1.531793 14 C 3.007666 5.366301 6.861822 10.075092 2.546692 15 C 1.297688 4.889389 6.463233 8.861660 2.529018 16 C 5.500743 4.154999 4.292489 12.856054 2.570295 17 C 5.437792 3.600321 4.416165 12.080715 2.544956 18 C 1.375894 5.975779 7.790821 6.859008 4.381037 19 C 6.831855 5.046511 4.739600 14.143872 3.860938 20 C 6.780550 4.588071 4.851164 13.430157 3.840064 21 C 6.060809 2.199300 1.324153 12.348919 3.504292 22 C 2.315134 6.418637 7.945752 7.767395 4.753566 23 C 7.359306 5.202988 4.983067 14.380783 4.326904 24 C 2.449063 6.698350 8.671688 5.391623 5.482323 25 C 6.423250 1.323533 1.353715 11.813622 4.038000 26 C 3.734165 7.905074 9.800351 4.832197 6.781287 27 C 2.828979 6.474106 8.613361 4.832401 5.524848 28 C 4.869897 8.763925 10.740841 3.509723 7.875545 29 C 4.212888 7.492841 9.665501 3.509800 6.818460 30 C 5.063568 8.582131 10.681625 2.592109 7.894152 31 C 6.457948 9.715220 11.831715 1.163581 9.210067 32 H 3.328485 4.925903 5.931447 10.930820 2.141245 33 H 2.993516 2.715186 4.210587 9.408720 2.165301 34 H 4.019918 3.298794 3.918583 11.040966 2.203337 35 H 2.766605 5.293626 7.048255 9.274667 2.819408 36 H 4.041234 5.462600 6.743101 11.026952 2.762896 37 H 3.256477 6.375454 7.827008 10.147127 3.496944 38 H 3.746840 1.944381 4.029582 9.605730 1.929688 39 H 5.195212 3.505434 4.751199 11.353126 2.709420 40 H 7.576940 5.870305 5.268209 15.002937 4.724386 41 H 7.515605 5.178593 5.455702 13.816067 4.711548 42 H 6.399666 3.226938 2.154162 12.964408 3.903998 43 H 3.358956 7.253788 8.686741 7.736989 5.766899 44 H 7.133813 2.102379 2.149493 11.997188 4.872326 45 H 4.092558 8.332675 10.081041 5.636247 7.083452 46 H 2.454380 5.699056 7.890724 5.653210 4.730463 47 H 5.836349 9.728866 11.648543 3.491095 8.861940 48 H 4.846965 7.615071 9.835736 3.491105 7.141457 11 12 13 14 15 11 C 0.000000 12 C 2.546737 0.000000 13 C 2.520664 2.520996 0.000000 14 C 1.529603 3.905407 3.060141 0.000000 15 C 1.502725 2.891638 3.854774 2.489193 0.000000 16 C 3.164355 3.069980 1.395366 3.828776 4.488159 17 C 3.559662 3.637122 1.395956 3.608471 4.889356 18 C 3.665084 4.401475 5.860082 4.278782 2.217073 19 C 4.446693 4.371066 2.449985 4.852052 5.830314 20 C 4.739746 4.793809 2.440335 4.672321 6.150954 21 C 4.801526 2.523838 3.397721 5.988124 5.400527 22 C 3.912535 4.504638 6.154925 4.780145 2.437044 23 C 5.074204 5.063719 2.795248 5.182135 6.522052 24 C 4.924700 5.522825 6.980488 5.320803 3.577944 25 C 5.568823 3.465016 4.006837 6.468245 6.133634 26 C 6.153255 6.680282 8.287677 6.581999 4.721465 27 C 5.202048 5.751205 6.966723 5.374440 4.116372 28 C 7.343965 7.805185 9.381416 7.656352 5.969906 29 C 6.563655 7.023327 8.231962 6.641163 5.501839 30 C 7.522797 7.957211 9.359636 7.684557 6.298461 31 C 8.896039 9.279241 10.653047 8.988156 7.708664 32 H 1.094708 2.805568 2.638649 2.154713 2.114223 33 H 2.844030 1.092454 3.455885 4.187161 2.616635 34 H 2.745606 1.088781 2.862250 4.219428 3.077226 35 H 2.164115 4.188063 3.521726 1.091050 2.739674 36 H 2.169276 4.235063 2.685619 1.093209 3.442031 37 H 2.164948 4.704256 4.007123 1.093095 2.733451 38 H 3.225213 2.417134 2.704138 3.787072 3.727344 39 H 3.744168 3.883843 2.131359 3.610768 4.905493 40 H 5.163246 5.049622 3.427018 5.637668 6.481200 41 H 5.622406 5.706648 3.426568 5.376219 7.005436 42 H 4.966088 2.862174 3.704167 6.233209 5.568183 43 H 4.949249 5.365441 7.154015 5.829500 3.498029 44 H 6.418209 4.447677 4.799758 7.182095 6.975634 45 H 6.337876 6.871983 8.570814 6.878254 4.847825 46 H 4.549570 5.131313 6.105140 4.629654 3.710431 47 H 8.284788 8.719673 10.374339 8.626220 6.867581 48 H 7.029537 7.447248 8.470166 6.979670 6.136206 16 17 18 19 20 16 C 0.000000 17 C 2.374462 0.000000 18 C 6.620618 6.749671 0.000000 19 C 1.385877 2.786183 7.983695 0.000000 20 C 2.761944 1.391983 8.094908 2.428533 0.000000 21 C 3.433449 4.087708 6.838512 4.141288 4.706846 22 C 6.650161 7.242775 1.373371 8.012889 8.523589 23 C 2.370280 2.387628 8.612967 1.388626 1.387876 24 C 7.879994 7.706818 1.467660 9.231527 9.082905 25 C 4.601894 4.084140 7.273636 5.198653 4.733068 26 C 9.107276 9.074768 2.508082 10.473862 10.447647 27 C 8.050014 7.455928 2.478471 9.347489 8.831208 28 C 10.292918 10.054857 3.777440 11.649340 11.437801 29 C 9.365983 8.614376 3.758500 10.643134 9.975222 30 C 10.411940 9.852305 4.266940 11.729433 11.227138 31 C 11.751082 11.060823 5.695442 13.051634 12.422687 32 H 2.756916 3.856050 4.315372 3.990653 4.829674 33 H 4.123044 4.469963 3.608968 5.446981 5.719908 34 H 2.909730 4.163262 4.711810 4.190174 5.158157 35 H 4.551769 3.806785 4.076338 5.572858 4.965786 36 H 3.362870 2.983043 5.340677 4.149071 3.833893 37 H 4.553955 4.613841 4.325836 5.522404 5.569824 38 H 3.982338 2.869193 4.854399 5.030174 4.181311 39 H 3.355173 1.084330 6.521724 3.870463 2.148983 40 H 2.154284 3.869985 8.652235 1.083852 3.414880 41 H 3.846453 2.166978 8.855012 3.404520 1.084601 42 H 3.337386 4.584883 7.109881 3.969573 5.082625 43 H 7.569188 8.278993 2.219609 8.923733 9.548554 44 H 5.483669 4.610417 7.987802 5.960193 5.146275 45 H 9.248031 9.483420 2.740687 10.619848 10.832774 46 H 7.269633 6.481828 2.666219 8.521195 7.845607 47 H 11.235136 11.092618 4.655201 12.601269 12.474824 48 H 9.691721 8.682574 4.628103 10.910428 10.006071 21 22 23 24 25 21 C 0.000000 22 C 6.857341 0.000000 23 C 4.707385 8.835632 0.000000 24 C 7.855148 2.536084 9.743604 0.000000 25 C 2.089293 7.648988 5.232594 7.990079 0.000000 26 C 8.958614 3.030303 11.058354 1.403652 9.166513 27 C 7.967443 3.767263 9.666335 1.403564 7.746485 28 C 10.002733 4.411681 12.146978 2.425221 9.998244 29 C 9.122247 4.950461 10.888483 2.426027 8.708992 30 C 10.079128 5.211952 12.072993 2.799514 9.792787 31 C 11.312975 6.616751 13.331926 4.228042 10.876637 32 H 4.795381 4.233235 4.857426 5.689227 5.923476 33 H 3.249212 3.775775 6.102157 4.624870 3.888997 34 H 2.646786 4.498732 5.141463 5.977785 4.132619 35 H 6.301897 4.870828 5.717972 4.867061 6.450602 36 H 5.957191 5.802320 4.321153 6.377636 6.414291 37 H 6.873023 4.696392 5.947426 5.375384 7.495376 38 H 3.667120 5.578623 5.077582 5.530243 3.125857 39 H 4.553255 7.205657 3.374911 7.306481 4.107949 40 H 4.630936 8.532759 2.164132 9.965138 5.932234 41 H 5.517864 9.389248 2.146812 9.742911 5.209982 42 H 1.080737 6.927782 4.794013 8.245012 3.149223 43 H 7.589220 1.081196 9.808861 2.945346 8.443502 44 H 3.134596 8.476787 5.782933 8.566927 1.081190 45 H 9.145112 2.739850 11.322836 2.164511 9.577642 46 H 7.302066 4.028015 8.744089 2.148257 6.971276 47 H 10.889895 5.076993 13.147802 3.409887 10.944911 48 H 9.417997 5.891749 11.022231 3.411046 8.774705 26 27 28 29 30 26 C 0.000000 27 C 2.418026 0.000000 28 C 1.385816 2.792301 0.000000 29 C 2.793258 1.386337 2.431079 0.000000 30 C 2.411850 2.411098 1.403338 1.402482 0.000000 31 C 3.717176 3.717111 2.451614 2.451466 1.428529 32 H 6.809755 6.135850 8.076331 7.514258 8.386899 33 H 5.731628 4.896177 6.823308 6.135846 6.999385 34 H 7.025296 6.417963 8.243308 7.730633 8.556825 35 H 6.186588 4.670615 7.126226 5.851105 6.984793 36 H 7.660046 6.348074 8.716005 7.582402 8.684698 37 H 6.509520 5.587351 7.608624 6.831789 7.751740 38 H 6.872420 5.150907 7.718031 6.226788 7.439842 39 H 8.701604 6.876214 9.572548 7.940748 9.237127 40 H 11.151046 10.188053 12.375879 11.511708 12.544007 41 H 11.130502 9.359387 12.044933 10.421459 11.725167 42 H 9.283956 8.518155 10.410248 9.731159 10.615903 43 H 2.928481 4.309406 4.259700 5.310572 5.291543 44 H 9.746004 8.172330 10.469068 9.015607 10.137008 45 H 1.085253 3.406871 2.133686 3.878372 3.390347 46 H 3.396618 1.084728 3.876935 2.149024 3.398847 47 H 2.149349 3.877473 1.085201 3.413261 2.160023 48 H 3.878538 2.150594 3.413314 1.085299 2.159042 31 32 33 34 35 31 C 0.000000 32 H 9.785738 0.000000 33 H 8.313651 3.299397 0.000000 34 H 9.919063 2.577544 1.778254 0.000000 35 H 8.224565 3.061782 4.289421 4.728344 0.000000 36 H 9.960201 2.501197 4.742272 4.520006 1.775631 37 H 9.058417 2.483730 4.904975 4.855600 1.774352 38 H 8.604417 4.032839 2.564914 3.473121 3.488521 39 H 10.376597 4.308881 4.509648 4.623714 3.486929 40 H 13.893167 4.523165 6.125681 4.662946 6.453616 41 H 12.854923 5.807457 6.571562 6.161849 5.522168 42 H 11.897741 4.722920 3.643881 2.545203 6.707646 43 H 6.625474 5.171696 4.591854 5.264587 5.933368 44 H 11.126084 6.856888 4.778384 5.184146 7.046070 45 H 4.583086 6.841005 5.949217 7.052932 6.642292 46 H 4.597415 5.565565 4.391700 5.901612 3.833752 47 H 2.673741 8.956593 7.721352 9.091673 8.140126 48 H 2.673410 8.043646 6.618414 8.253501 6.079697 36 37 38 39 40 36 H 0.000000 37 H 1.774325 0.000000 38 H 3.984892 4.822735 0.000000 39 H 3.129445 4.668154 2.399487 0.000000 40 H 4.962100 6.182294 6.006795 4.954236 0.000000 41 H 4.500986 6.270291 4.734828 2.500732 4.303316 42 H 6.188570 7.011271 4.492315 5.220681 4.222225 43 H 6.848122 5.673091 6.555869 8.260769 9.378323 44 H 7.091234 8.241455 3.644907 4.465917 6.725024 45 H 7.965281 6.705224 7.410624 9.221610 11.209691 46 H 5.525818 4.994543 4.224144 5.847304 9.412443 47 H 9.698915 8.514030 8.755594 10.635474 13.291564 48 H 7.832995 7.255777 6.307928 7.903688 11.835472 41 42 43 44 45 41 H 0.000000 42 H 5.983361 0.000000 43 H 10.432543 7.594357 0.000000 44 H 5.417528 4.166357 9.273684 0.000000 45 H 11.587717 9.350002 2.284705 10.239744 0.000000 46 H 8.329383 7.915715 4.775568 7.368511 4.298933 47 H 13.102427 11.252915 4.717077 11.425019 2.459579 48 H 10.346034 10.116315 6.329917 8.960118 4.963620 46 47 48 46 H 0.000000 47 H 4.962123 0.000000 48 H 2.484551 4.307872 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864361 0.0628778 0.0602020 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.4390898510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.3848106448 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000160 0.000319 0.000600 Rot= 1.000000 0.000015 -0.000054 0.000000 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2588. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3075 1968. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2588. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 812 242. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263211 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000037891 -0.000003790 -0.000027238 2 9 0.000027323 -0.000063289 0.000036387 3 9 0.000079023 0.000019596 0.000036086 4 8 -0.000035737 -0.000097716 0.000088438 5 7 -0.000021587 -0.000187977 0.000066853 6 7 -0.000031803 -0.000110260 0.000136321 7 7 -0.000197291 0.000093863 0.000025098 8 7 0.000301401 -0.000175323 -0.000066074 9 7 -0.000095268 -0.000028735 0.000040997 10 6 0.000020269 0.000034053 -0.000005286 11 6 0.000007628 0.000100761 -0.000126974 12 6 0.000060569 0.000055950 0.000020493 13 6 -0.000019748 0.000081707 -0.000023446 14 6 -0.000012963 -0.000070122 -0.000064358 15 6 0.000019583 0.000050766 0.000026452 16 6 -0.000031895 0.000025940 0.000001972 17 6 -0.000002660 0.000003180 -0.000000768 18 6 -0.000061430 0.000056279 0.000005119 19 6 0.000060205 0.000012772 0.000025429 20 6 -0.000006394 -0.000028473 0.000040391 21 6 -0.000038306 -0.000055162 0.000154403 22 6 0.000085022 -0.000008837 -0.000002269 23 6 -0.000104365 -0.000019843 -0.000096448 24 6 0.000077161 -0.000042129 0.000015711 25 6 -0.000062332 0.000257132 -0.000194557 26 6 0.000015593 0.000046854 -0.000060821 27 6 0.000007038 0.000030181 -0.000088520 28 6 -0.000117086 -0.000032314 0.000016999 29 6 -0.000004951 -0.000043540 0.000111756 30 6 0.000005398 0.000019745 -0.000053764 31 6 0.000127367 0.000042210 -0.000059880 32 1 -0.000033922 -0.000047334 0.000051645 33 1 0.000002888 0.000016075 0.000002596 34 1 -0.000027579 -0.000017774 -0.000036609 35 1 -0.000006069 0.000016561 0.000038943 36 1 0.000009374 -0.000011986 0.000000275 37 1 0.000005388 -0.000002191 -0.000014773 38 1 0.000003723 0.000061957 -0.000064676 39 1 0.000043080 0.000019215 0.000030604 40 1 -0.000006677 -0.000000819 -0.000004899 41 1 -0.000012632 0.000003256 0.000004724 42 1 -0.000020485 -0.000017825 0.000025469 43 1 0.000022740 -0.000003012 -0.000011415 44 1 0.000001381 0.000020830 -0.000022458 45 1 -0.000009987 -0.000010798 0.000031580 46 1 -0.000016318 -0.000008514 0.000017469 47 1 0.000023229 0.000006223 -0.000006851 48 1 0.000009992 0.000012657 -0.000020129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301401 RMS 0.000066355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273057 RMS 0.000043476 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.19D-06 DEPred=-8.59D-06 R= 7.20D-01 TightC=F SS= 1.41D+00 RLast= 2.93D-02 DXNew= 5.0454D-01 8.8015D-02 Trust test= 7.20D-01 RLast= 2.93D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00348 0.00403 0.00628 0.00683 0.00939 Eigenvalues --- 0.00982 0.01185 0.01303 0.01481 0.01675 Eigenvalues --- 0.01695 0.01711 0.01778 0.01798 0.01973 Eigenvalues --- 0.01985 0.02056 0.02062 0.02123 0.02131 Eigenvalues --- 0.02166 0.02168 0.02172 0.02178 0.02192 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02248 0.02261 0.02350 0.02439 0.02499 Eigenvalues --- 0.02553 0.02587 0.02674 0.03976 0.04869 Eigenvalues --- 0.05053 0.05438 0.05514 0.05639 0.05676 Eigenvalues --- 0.05952 0.06420 0.07366 0.09108 0.12656 Eigenvalues --- 0.14100 0.15891 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16025 0.16151 0.16852 Eigenvalues --- 0.17114 0.18596 0.19913 0.21819 0.22240 Eigenvalues --- 0.22520 0.22623 0.23282 0.23528 0.23771 Eigenvalues --- 0.24017 0.24467 0.24544 0.24848 0.24973 Eigenvalues --- 0.24998 0.24999 0.25000 0.25144 0.26171 Eigenvalues --- 0.27395 0.27631 0.28699 0.29198 0.29329 Eigenvalues --- 0.29904 0.31882 0.32785 0.32921 0.34328 Eigenvalues --- 0.34446 0.34469 0.34498 0.34768 0.35255 Eigenvalues --- 0.35334 0.35346 0.35362 0.35399 0.35449 Eigenvalues --- 0.35548 0.35647 0.35877 0.35881 0.35960 Eigenvalues --- 0.36134 0.39221 0.40991 0.41530 0.42229 Eigenvalues --- 0.42767 0.42884 0.43979 0.45216 0.45657 Eigenvalues --- 0.46437 0.46642 0.47173 0.47407 0.47447 Eigenvalues --- 0.47661 0.47898 0.48102 0.49135 0.51677 Eigenvalues --- 0.52594 0.52754 0.55053 0.56196 0.59976 Eigenvalues --- 0.61688 0.64876 1.25656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.25457762D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68189 0.30518 0.19589 -0.11416 -0.07133 RFO-DIIS coefs: 0.00254 Iteration 1 RMS(Cart)= 0.00519832 RMS(Int)= 0.00000517 Iteration 2 RMS(Cart)= 0.00000930 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 -0.00025 0.00023 -0.00002 3.30540 R2 3.23593 0.00008 -0.00019 0.00055 0.00036 3.23630 R3 2.55775 0.00005 -0.00018 0.00033 0.00015 2.55790 R4 2.53761 -0.00009 0.00024 -0.00045 -0.00021 2.53740 R5 2.66321 -0.00005 0.00011 -0.00028 -0.00017 2.66304 R6 1.84547 0.00006 0.00001 0.00007 0.00008 1.84555 R7 2.55261 0.00020 -0.00026 0.00054 0.00027 2.55289 R8 2.73029 -0.00002 0.00020 -0.00030 -0.00010 2.73019 R9 2.53374 -0.00006 0.00001 -0.00006 -0.00005 2.53368 R10 2.45228 -0.00011 0.00017 -0.00041 -0.00024 2.45203 R11 2.60006 -0.00004 -0.00008 -0.00016 -0.00024 2.59982 R12 2.50112 -0.00002 0.00006 -0.00006 0.00000 2.50112 R13 2.50229 0.00004 -0.00003 -0.00006 -0.00009 2.50219 R14 2.55815 -0.00006 -0.00005 -0.00016 -0.00021 2.55794 R15 2.19885 -0.00011 0.00002 -0.00016 -0.00014 2.19871 R16 2.94146 0.00003 -0.00043 0.00029 -0.00014 2.94132 R17 2.92890 -0.00004 0.00004 -0.00033 -0.00029 2.92861 R18 2.89467 -0.00004 0.00012 -0.00053 -0.00041 2.89426 R19 2.89053 0.00007 -0.00011 0.00025 0.00014 2.89067 R20 2.83974 0.00006 -0.00010 0.00026 0.00016 2.83990 R21 2.06870 0.00008 -0.00002 0.00032 0.00030 2.06900 R22 2.06444 0.00001 0.00001 0.00003 0.00004 2.06448 R23 2.05750 -0.00002 -0.00002 0.00011 0.00009 2.05758 R24 2.63686 0.00000 0.00021 -0.00034 -0.00013 2.63673 R25 2.63797 -0.00005 -0.00008 -0.00016 -0.00024 2.63773 R26 2.06178 -0.00003 0.00007 -0.00017 -0.00011 2.06168 R27 2.06586 -0.00001 -0.00001 0.00004 0.00003 2.06589 R28 2.06565 0.00000 0.00002 0.00001 0.00003 2.06568 R29 2.61893 -0.00002 0.00008 -0.00011 -0.00004 2.61889 R30 2.63047 0.00001 0.00005 0.00001 0.00006 2.63053 R31 2.04909 0.00001 -0.00001 0.00005 0.00005 2.04913 R32 2.59530 -0.00003 0.00009 -0.00011 -0.00002 2.59527 R33 2.77348 0.00003 -0.00008 0.00012 0.00004 2.77351 R34 2.62412 0.00004 -0.00013 0.00019 0.00006 2.62419 R35 2.04818 0.00000 -0.00002 -0.00001 -0.00003 2.04816 R36 2.62271 -0.00002 -0.00010 0.00003 -0.00007 2.62263 R37 2.04960 0.00000 -0.00004 0.00001 -0.00003 2.04957 R38 2.04230 0.00003 -0.00006 0.00016 0.00010 2.04240 R39 2.04316 0.00001 -0.00004 0.00002 -0.00002 2.04314 R40 2.65252 -0.00005 0.00005 -0.00025 -0.00021 2.65231 R41 2.65235 0.00003 -0.00019 0.00005 -0.00014 2.65222 R42 2.04315 0.00003 -0.00007 0.00015 0.00008 2.04323 R43 2.61881 -0.00005 0.00008 -0.00015 -0.00007 2.61874 R44 2.05083 0.00004 -0.00004 0.00019 0.00015 2.05098 R45 2.61980 -0.00002 0.00010 -0.00006 0.00005 2.61984 R46 2.04984 0.00000 0.00004 0.00003 0.00007 2.04991 R47 2.65192 0.00001 -0.00009 -0.00002 -0.00011 2.65181 R48 2.05073 0.00002 -0.00003 0.00008 0.00005 2.05078 R49 2.65031 -0.00003 -0.00001 -0.00015 -0.00016 2.65015 R50 2.05092 0.00002 -0.00005 0.00010 0.00004 2.05096 R51 2.69953 0.00004 0.00002 0.00020 0.00023 2.69975 A1 1.56201 0.00002 -0.00004 0.00009 0.00005 1.56206 A2 1.85955 0.00011 -0.00055 0.00108 0.00053 1.86009 A3 2.09113 0.00013 -0.00005 0.00037 0.00031 2.09145 A4 1.91273 -0.00007 0.00008 -0.00028 -0.00020 1.91252 A5 2.26696 -0.00006 -0.00011 0.00009 -0.00002 2.26694 A6 1.95496 0.00010 -0.00024 0.00061 0.00037 1.95533 A7 1.79067 0.00017 -0.00060 0.00122 0.00061 1.79128 A8 1.78990 0.00027 -0.00092 0.00187 0.00095 1.79085 A9 1.87946 -0.00000 -0.00054 0.00055 0.00002 1.87948 A10 1.90078 0.00002 -0.00040 0.00075 0.00035 1.90112 A11 1.93562 -0.00001 -0.00009 0.00028 0.00019 1.93580 A12 1.92219 -0.00000 -0.00000 0.00015 0.00014 1.92233 A13 1.90951 0.00000 0.00057 -0.00071 -0.00014 1.90937 A14 1.91601 -0.00002 0.00044 -0.00098 -0.00054 1.91548 A15 1.94106 0.00003 0.00001 0.00001 0.00002 1.94108 A16 1.94612 0.00001 -0.00032 0.00045 0.00013 1.94625 A17 1.85748 -0.00001 0.00019 -0.00020 -0.00000 1.85748 A18 1.92586 -0.00001 -0.00018 0.00021 0.00004 1.92590 A19 1.90696 0.00000 0.00021 -0.00012 0.00008 1.90704 A20 1.88389 -0.00002 0.00011 -0.00039 -0.00027 1.88362 A21 1.91745 0.00002 -0.00005 0.00008 0.00002 1.91747 A22 1.90144 0.00002 0.00001 0.00034 0.00036 1.90179 A23 1.88292 -0.00004 -0.00006 -0.00020 -0.00026 1.88266 A24 1.89940 -0.00000 0.00001 0.00002 0.00003 1.89943 A25 1.95564 -0.00002 0.00017 -0.00065 -0.00049 1.95516 A26 1.90632 0.00002 -0.00008 0.00044 0.00036 1.90668 A27 2.14250 0.00000 0.00032 -0.00071 -0.00039 2.14211 A28 2.10615 -0.00004 -0.00022 0.00038 0.00015 2.10631 A29 2.03447 0.00003 -0.00009 0.00033 0.00024 2.03472 A30 1.92361 -0.00006 0.00021 -0.00083 -0.00063 1.92298 A31 1.92851 0.00002 -0.00003 0.00018 0.00015 1.92866 A32 1.92264 0.00002 -0.00001 0.00025 0.00024 1.92288 A33 1.89830 0.00002 -0.00008 0.00023 0.00015 1.89845 A34 1.89644 0.00001 -0.00008 0.00008 -0.00000 1.89644 A35 1.89365 -0.00001 -0.00001 0.00011 0.00010 1.89374 A36 1.98391 -0.00006 0.00019 -0.00039 -0.00020 1.98371 A37 2.12056 0.00009 -0.00019 0.00065 0.00045 2.12102 A38 2.17866 -0.00003 0.00000 -0.00025 -0.00025 2.17841 A39 2.08185 0.00001 0.00025 -0.00042 -0.00017 2.08169 A40 2.04580 0.00002 -0.00022 0.00055 0.00033 2.04614 A41 2.15550 -0.00003 -0.00003 -0.00013 -0.00016 2.15534 A42 2.13219 -0.00001 0.00009 -0.00023 -0.00014 2.13205 A43 2.05835 -0.00005 0.00024 -0.00057 -0.00034 2.05802 A44 2.09262 0.00006 -0.00033 0.00080 0.00048 2.09310 A45 2.00230 -0.00001 0.00006 -0.00012 -0.00007 2.00223 A46 2.07491 -0.00001 -0.00009 -0.00014 -0.00023 2.07468 A47 2.20588 0.00002 0.00003 0.00027 0.00031 2.20619 A48 2.04844 0.00002 -0.00001 0.00009 0.00008 2.04852 A49 2.11118 0.00000 -0.00005 0.00009 0.00004 2.11123 A50 2.12356 -0.00002 0.00006 -0.00018 -0.00012 2.12344 A51 2.06624 0.00000 -0.00005 0.00012 0.00007 2.06632 A52 2.12218 0.00001 -0.00009 0.00016 0.00007 2.12226 A53 2.09476 -0.00001 0.00013 -0.00028 -0.00015 2.09461 A54 1.92706 -0.00012 0.00049 -0.00091 -0.00042 1.92664 A55 2.14102 0.00006 -0.00007 0.00042 0.00035 2.14137 A56 2.21507 0.00005 -0.00043 0.00050 0.00007 2.21514 A57 1.92158 -0.00005 0.00003 -0.00018 -0.00015 1.92143 A58 2.10893 0.00005 -0.00019 0.00042 0.00023 2.10916 A59 2.25260 0.00000 0.00016 -0.00024 -0.00008 2.25252 A60 2.06876 -0.00001 -0.00004 0.00001 -0.00003 2.06873 A61 2.08490 0.00002 -0.00004 0.00017 0.00013 2.08503 A62 2.12952 -0.00001 0.00009 -0.00018 -0.00010 2.12943 A63 2.12440 -0.00000 0.00017 0.00005 0.00022 2.12463 A64 2.08290 -0.00001 -0.00007 -0.00012 -0.00019 2.08271 A65 2.07588 0.00001 -0.00010 0.00007 -0.00003 2.07585 A66 2.00421 -0.00025 0.00093 -0.00188 -0.00094 2.00327 A67 2.12218 0.00012 -0.00043 0.00092 0.00049 2.12267 A68 2.15677 0.00013 -0.00050 0.00095 0.00045 2.15722 A69 2.10803 -0.00000 0.00006 -0.00003 0.00003 2.10806 A70 2.09962 -0.00001 0.00004 -0.00017 -0.00013 2.09950 A71 2.07545 0.00001 -0.00010 0.00020 0.00010 2.07555 A72 2.10866 -0.00003 0.00009 -0.00024 -0.00015 2.10851 A73 2.07400 -0.00001 0.00006 -0.00033 -0.00027 2.07373 A74 2.10053 0.00004 -0.00015 0.00057 0.00042 2.10095 A75 2.08918 0.00003 -0.00000 0.00022 0.00022 2.08940 A76 2.10119 0.00000 -0.00003 0.00019 0.00016 2.10135 A77 2.09280 -0.00003 0.00004 -0.00041 -0.00038 2.09242 A78 2.08852 0.00003 -0.00001 0.00035 0.00034 2.08886 A79 2.10234 -0.00000 -0.00003 0.00004 0.00001 2.10235 A80 2.09232 -0.00003 0.00004 -0.00039 -0.00035 2.09197 A81 2.09606 -0.00004 -0.00003 -0.00037 -0.00040 2.09566 A82 2.09314 0.00002 0.00006 0.00009 0.00015 2.09329 A83 2.09398 0.00002 -0.00002 0.00028 0.00025 2.09423 A84 3.14161 0.00000 -0.00025 0.00183 0.00159 3.14320 A85 3.14123 -0.00000 -0.00005 0.00012 0.00007 3.14130 D1 0.00483 0.00001 0.00019 0.00033 0.00051 0.00534 D2 -3.12651 0.00000 0.00005 0.00029 0.00034 -3.12617 D3 -0.00438 -0.00000 -0.00053 0.00060 0.00007 -0.00431 D4 3.12532 0.00000 -0.00024 0.00017 -0.00007 3.12525 D5 -2.85031 -0.00002 0.00071 -0.00214 -0.00142 -2.85173 D6 -0.76617 -0.00001 0.00018 -0.00123 -0.00105 -0.76722 D7 1.34413 -0.00002 0.00041 -0.00178 -0.00137 1.34275 D8 3.00289 0.00001 0.00025 0.00043 0.00069 3.00358 D9 0.01342 0.00001 0.00077 -0.00065 0.00012 0.01354 D10 -1.01497 -0.00000 0.00146 -0.00012 0.00134 -1.01362 D11 1.06422 0.00002 0.00145 0.00016 0.00161 1.06584 D12 3.13175 0.00003 0.00133 0.00076 0.00209 3.13384 D13 1.93948 0.00000 0.00084 0.00118 0.00203 1.94151 D14 -2.26451 0.00003 0.00083 0.00147 0.00230 -2.26221 D15 -0.19699 0.00004 0.00071 0.00206 0.00277 -0.19422 D16 -0.02078 -0.00001 -0.00084 0.00081 -0.00003 -0.02081 D17 3.12979 0.00000 -0.00022 0.00006 -0.00017 3.12962 D18 -2.99017 -0.00003 -0.00027 -0.00044 -0.00070 -2.99087 D19 0.16040 -0.00002 0.00035 -0.00119 -0.00084 0.15956 D20 -0.00380 -0.00002 0.00022 -0.00116 -0.00094 -0.00473 D21 3.12714 -0.00001 0.00036 -0.00111 -0.00075 3.12639 D22 0.00030 0.00002 -0.00066 0.00167 0.00101 0.00131 D23 -3.12726 0.00001 -0.00022 0.00055 0.00033 -3.12693 D24 -0.00210 -0.00001 -0.00049 0.00031 -0.00017 -0.00227 D25 3.13218 -0.00000 -0.00022 0.00011 -0.00011 3.13208 D26 0.01799 0.00001 0.00049 -0.00055 -0.00006 0.01793 D27 -3.13306 -0.00000 -0.00016 0.00024 0.00009 -3.13297 D28 -0.00981 0.00000 0.00001 0.00014 0.00015 -0.00966 D29 3.13926 -0.00000 -0.00026 0.00034 0.00008 3.13934 D30 -0.93735 0.00002 0.00401 0.00023 0.00424 -0.93311 D31 1.22033 0.00003 0.00356 0.00084 0.00440 1.22472 D32 -3.01261 0.00001 0.00364 0.00049 0.00413 -3.00848 D33 -3.00780 -0.00000 0.00481 -0.00108 0.00373 -3.00407 D34 -0.85013 0.00001 0.00436 -0.00047 0.00389 -0.84624 D35 1.20012 -0.00001 0.00444 -0.00082 0.00363 1.20375 D36 1.16790 0.00002 0.00391 0.00049 0.00440 1.17230 D37 -2.95761 0.00003 0.00346 0.00110 0.00455 -2.95306 D38 -0.90736 0.00001 0.00354 0.00075 0.00429 -0.90307 D39 1.23503 0.00005 0.00188 0.00029 0.00216 1.23719 D40 -0.84541 0.00001 0.00189 -0.00019 0.00170 -0.84372 D41 -2.95540 0.00000 0.00188 -0.00034 0.00154 -2.95386 D42 -2.99082 0.00006 0.00099 0.00149 0.00248 -2.98834 D43 1.21193 0.00002 0.00100 0.00101 0.00201 1.21394 D44 -0.89805 0.00001 0.00099 0.00086 0.00185 -0.89620 D45 -0.88724 0.00005 0.00197 0.00008 0.00205 -0.88519 D46 -2.96768 0.00002 0.00198 -0.00040 0.00158 -2.96610 D47 1.20552 0.00001 0.00197 -0.00055 0.00142 1.20695 D48 -3.05429 -0.00004 -0.00208 -0.00053 -0.00261 -3.05690 D49 0.07588 -0.00003 -0.00196 -0.00021 -0.00217 0.07371 D50 1.15821 -0.00004 -0.00172 -0.00094 -0.00266 1.15556 D51 -1.99480 -0.00003 -0.00159 -0.00062 -0.00222 -1.99702 D52 -0.95302 -0.00003 -0.00235 -0.00006 -0.00241 -0.95543 D53 2.17715 -0.00002 -0.00223 0.00026 -0.00197 2.17518 D54 1.11610 0.00001 -0.00111 0.00062 -0.00050 1.11561 D55 -0.98245 0.00001 -0.00114 0.00076 -0.00038 -0.98283 D56 -3.07459 -0.00000 -0.00109 0.00035 -0.00075 -3.07534 D57 -1.05307 -0.00002 -0.00059 -0.00012 -0.00070 -1.05378 D58 3.13155 -0.00001 -0.00061 0.00002 -0.00058 3.13097 D59 1.03941 -0.00003 -0.00057 -0.00039 -0.00095 1.03846 D60 -3.12172 0.00001 -0.00075 0.00031 -0.00044 -3.12216 D61 1.06291 0.00001 -0.00077 0.00045 -0.00032 1.06259 D62 -1.02923 -0.00000 -0.00072 0.00004 -0.00069 -1.02992 D63 1.88447 -0.00003 -0.00065 -0.00201 -0.00267 1.88180 D64 -1.24568 -0.00004 -0.00080 -0.00206 -0.00286 -1.24854 D65 -2.23246 0.00000 -0.00099 -0.00153 -0.00252 -2.23498 D66 0.92058 -0.00001 -0.00114 -0.00157 -0.00272 0.91786 D67 -0.14976 -0.00001 -0.00078 -0.00179 -0.00257 -0.15233 D68 3.00327 -0.00002 -0.00093 -0.00184 -0.00276 3.00051 D69 -0.00653 -0.00003 -0.00024 -0.00022 -0.00046 -0.00699 D70 3.12632 0.00001 -0.00015 0.00046 0.00031 3.12663 D71 -3.13714 -0.00004 -0.00036 -0.00053 -0.00088 -3.13802 D72 -0.00429 -0.00000 -0.00027 0.00016 -0.00011 -0.00440 D73 -3.12841 -0.00001 0.00028 -0.00071 -0.00043 -3.12884 D74 0.01971 -0.00002 0.00035 -0.00075 -0.00040 0.01931 D75 0.00244 0.00000 0.00040 -0.00042 -0.00002 0.00242 D76 -3.13262 -0.00000 0.00047 -0.00046 0.00001 -3.13261 D77 3.13583 0.00004 0.00006 0.00080 0.00087 3.13670 D78 -0.00316 0.00003 0.00003 0.00063 0.00066 -0.00250 D79 0.00281 0.00000 -0.00002 0.00013 0.00011 0.00292 D80 -3.13618 -0.00001 -0.00005 -0.00004 -0.00009 -3.13627 D81 0.00070 0.00000 -0.00024 0.00038 0.00015 0.00084 D82 -3.14073 -0.00001 -0.00004 -0.00012 -0.00016 -3.14089 D83 3.13564 0.00001 -0.00030 0.00041 0.00011 3.13575 D84 -0.00578 0.00000 -0.00010 -0.00009 -0.00020 -0.00598 D85 0.00332 -0.00001 0.00078 -0.00139 -0.00061 0.00272 D86 -3.12511 -0.00001 0.00047 -0.00092 -0.00046 -3.12557 D87 3.12965 0.00000 0.00031 -0.00018 0.00013 3.12978 D88 0.00121 0.00000 -0.00001 0.00029 0.00028 0.00149 D89 -2.95829 -0.00001 -0.00037 -0.00106 -0.00143 -2.95973 D90 0.18495 -0.00001 -0.00067 -0.00031 -0.00099 0.18397 D91 0.19914 -0.00003 0.00012 -0.00232 -0.00220 0.19694 D92 -2.94080 -0.00002 -0.00018 -0.00157 -0.00175 -2.94255 D93 -3.14100 0.00000 -0.00014 0.00038 0.00024 -3.14076 D94 0.00063 0.00000 0.00021 -0.00018 0.00003 0.00065 D95 -0.00203 0.00001 -0.00011 0.00056 0.00045 -0.00158 D96 3.13960 0.00001 0.00024 -0.00001 0.00023 3.13983 D97 3.13932 -0.00001 0.00027 -0.00064 -0.00037 3.13895 D98 -0.00231 -0.00000 -0.00008 -0.00007 -0.00015 -0.00246 D99 -0.00244 -0.00000 0.00007 -0.00014 -0.00006 -0.00250 D100 3.13911 0.00000 -0.00028 0.00043 0.00015 3.13927 D101 -3.13147 0.00000 -0.00028 0.00054 0.00026 -3.13121 D102 0.02322 0.00000 -0.00022 0.00049 0.00027 0.02348 D103 0.00848 -0.00000 0.00002 -0.00021 -0.00019 0.00829 D104 -3.12002 -0.00001 0.00008 -0.00026 -0.00018 -3.12020 D105 3.13332 -0.00001 0.00027 -0.00057 -0.00030 3.13302 D106 -0.00461 -0.00001 0.00022 -0.00056 -0.00034 -0.00495 D107 -0.00666 0.00000 -0.00002 0.00015 0.00013 -0.00653 D108 3.13859 0.00000 -0.00007 0.00016 0.00009 3.13868 D109 -0.00463 0.00000 -0.00003 0.00017 0.00014 -0.00449 D110 -3.13954 -0.00000 0.00007 -0.00007 -0.00001 -3.13955 D111 3.12405 0.00000 -0.00008 0.00021 0.00013 3.12418 D112 -0.01086 0.00000 0.00001 -0.00003 -0.00002 -0.01088 D113 0.00104 -0.00000 0.00004 -0.00006 -0.00003 0.00101 D114 -3.13831 0.00000 -0.00008 0.00010 0.00002 -3.13829 D115 3.13892 -0.00000 0.00008 -0.00007 0.00001 3.13893 D116 -0.00043 0.00000 -0.00003 0.00009 0.00006 -0.00037 D117 -0.00113 -0.00000 0.00004 -0.00007 -0.00003 -0.00116 D118 -3.13977 -0.00000 0.00018 -0.00029 -0.00011 -3.13988 D119 3.13381 0.00000 -0.00006 0.00017 0.00012 3.13393 D120 -0.00483 0.00000 0.00008 -0.00005 0.00004 -0.00479 D121 0.00291 -0.00000 -0.00004 0.00002 -0.00002 0.00289 D122 3.14156 0.00000 -0.00018 0.00024 0.00005 -3.14157 D123 -3.14091 -0.00000 0.00007 -0.00014 -0.00007 -3.14098 D124 -0.00226 0.00000 -0.00007 0.00008 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000273 0.000002 NO RMS Force 0.000043 0.000001 NO Maximum Displacement 0.020513 0.000006 NO RMS Displacement 0.005197 0.000004 NO Predicted change in Energy=-2.124603D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760001 -1.638357 2.625775 2 9 0 -3.557755 -1.011693 1.754683 3 9 0 -6.956762 -0.903398 -1.469515 4 8 0 -0.770975 0.270437 -1.210046 5 7 0 -2.133098 1.986560 0.758513 6 7 0 1.555505 -1.070116 0.257457 7 7 0 -1.850552 2.695989 -0.355888 8 7 0 -3.722905 3.483942 0.623461 9 7 0 8.610459 0.938898 -1.740318 10 6 0 -1.496928 -0.217899 -0.105319 11 6 0 -0.873890 -1.584487 0.303209 12 6 0 -1.376405 0.793909 1.062352 13 6 0 -2.971840 -0.418729 -0.465914 14 6 0 -0.803268 -2.539379 -0.889730 15 6 0 0.488270 -1.408765 0.913191 16 6 0 -3.932599 -0.799781 0.471417 17 6 0 -3.420643 -0.210924 -1.771184 18 6 0 2.654558 -0.966537 1.078486 19 6 0 -5.273763 -0.969268 0.166209 20 6 0 -4.756303 -0.369968 -2.129549 21 6 0 -3.256213 2.458224 1.318696 22 6 0 2.410088 -1.238101 2.402344 23 6 0 -5.662471 -0.746776 -1.148241 24 6 0 3.941547 -0.572327 0.493386 25 6 0 -2.832615 3.582575 -0.391376 26 6 0 5.139173 -0.654520 1.220618 27 6 0 3.979977 -0.097791 -0.826889 28 6 0 6.341879 -0.265442 0.652728 29 6 0 5.177333 0.292455 -1.406582 30 6 0 6.365950 0.211674 -0.666731 31 6 0 7.603511 0.612101 -1.257611 32 1 0 -1.533025 -2.009177 1.067354 33 1 0 -0.325147 1.062984 1.188663 34 1 0 -1.757208 0.385752 1.997200 35 1 0 -0.133916 -2.139439 -1.652804 36 1 0 -1.794832 -2.677511 -1.328885 37 1 0 -0.426437 -3.514484 -0.570269 38 1 0 -0.983929 1.220581 -1.285376 39 1 0 -2.690521 0.077602 -2.519180 40 1 0 -5.986491 -1.261844 0.928524 41 1 0 -5.095013 -0.206708 -3.146872 42 1 0 -3.682006 2.035864 2.217820 43 1 0 3.093008 -1.213854 3.240194 44 1 0 -2.897952 4.325101 -1.174606 45 1 0 5.137733 -1.036932 2.236345 46 1 0 3.053587 -0.037664 -1.388049 47 1 0 7.264482 -0.333407 1.220088 48 1 0 5.199998 0.661448 -2.427001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449104 0.000000 3 F 8.766984 4.686196 0.000000 4 O 4.549825 4.266101 6.301522 0.000000 5 N 4.999671 3.465765 6.048446 2.945451 0.000000 6 N 2.562159 5.328277 8.687285 3.059928 4.816651 7 N 5.872977 4.595211 6.345797 2.788973 1.350930 8 N 7.095327 4.638715 5.838419 4.733101 2.188122 9 N 9.345304 12.809578 15.678194 9.420156 11.079972 10 C 3.817107 2.887339 5.669280 1.409220 2.451644 11 C 2.840214 3.104512 6.372422 2.396096 3.813827 12 C 3.595058 2.915100 6.358583 2.409224 1.444756 13 C 4.997266 2.371909 4.137841 2.423322 2.826327 14 C 3.951510 4.112656 6.393597 2.828199 4.996926 15 C 1.749141 4.151637 7.833338 2.985558 4.292287 16 C 5.231153 1.353582 3.594930 3.737453 3.329313 17 C 6.232865 3.618255 3.615890 2.750877 3.589718 18 C 2.536689 6.249169 9.943529 4.301367 5.634254 19 C 6.550073 2.338746 2.347854 4.868886 4.353334 20 C 7.392668 4.115287 2.358435 4.139860 4.557997 21 C 5.883911 3.510176 5.724394 4.166216 1.340768 22 C 1.712575 6.007152 10.141065 5.044226 5.808714 23 C 7.502417 3.595410 1.342735 4.996526 4.854205 24 C 3.975643 7.617312 11.078616 5.081318 6.596932 25 C 7.019132 5.122372 6.188289 3.986330 2.087781 26 C 4.703142 8.720628 12.393966 6.457052 7.750792 27 C 4.966133 8.019796 10.985182 4.780580 6.650391 28 C 6.077431 9.988691 13.482016 7.372231 8.769717 29 C 6.284963 9.380627 12.193042 5.951595 7.810252 30 C 6.759429 10.287847 13.393376 7.157818 8.798600 31 C 8.184063 11.674095 14.640465 8.381588 10.037702 32 H 2.797169 2.359434 6.088956 3.311179 4.052330 33 H 3.246549 3.882579 7.410188 2.565287 2.075261 34 H 3.290664 2.292081 6.380861 3.357437 2.058695 35 H 4.399593 4.960388 6.936326 2.531676 5.180255 36 H 4.821447 3.923167 5.460109 3.122948 5.121056 37 H 3.891297 4.634061 7.090245 3.854044 5.910993 38 H 5.148973 4.566135 6.341919 0.976625 2.466738 39 H 6.428155 4.494948 4.501663 2.331453 3.833811 40 H 6.966892 2.577571 2.611609 5.841487 5.042784 41 H 8.345913 5.199654 2.600964 4.761960 5.369860 42 H 5.779079 3.085051 5.741056 4.831262 2.128644 43 H 2.449620 6.817644 11.102956 6.077674 6.611624 44 H 7.961554 6.123516 6.625565 4.578819 3.129013 45 H 4.435978 8.708854 12.650219 6.964169 8.011896 46 H 4.892192 7.384804 10.048045 3.841079 5.967153 47 H 6.781381 10.856642 14.484566 8.416576 9.690708 48 H 7.108672 9.848051 12.294403 6.106258 8.104179 6 7 8 9 10 6 N 0.000000 7 N 5.114779 0.000000 8 N 6.981048 2.255150 0.000000 9 N 7.602606 10.697512 12.813141 0.000000 10 C 3.189864 2.945943 4.380608 10.303916 0.000000 11 C 2.483673 4.439679 5.823093 10.024788 1.556481 12 C 3.566307 2.419531 3.596522 10.373690 1.549753 13 C 4.630812 3.312229 4.120884 11.731023 1.531577 14 C 3.006423 5.365712 6.862538 10.071751 2.546710 15 C 1.297560 4.891794 6.461929 8.861297 2.529137 16 C 5.498923 4.152080 4.291547 12.854691 2.569768 17 C 5.442026 3.594216 4.413357 12.085962 2.544766 18 C 1.375767 5.980597 7.790112 6.859235 4.381403 19 C 6.830623 5.042328 4.737649 14.143818 3.860410 20 C 6.784315 4.581414 4.847639 13.436330 3.839812 21 C 6.060367 2.199238 1.324104 12.348434 3.504930 22 C 2.314967 6.421679 7.942022 7.768242 4.753310 23 C 7.360687 5.197228 4.979942 14.384318 4.326563 24 C 2.448806 6.704593 8.672604 5.391844 5.482798 25 C 6.428383 1.323533 1.353602 11.821701 4.038500 26 C 3.734042 7.909964 9.798974 4.832800 6.781340 27 C 2.828301 6.482446 8.617814 4.832230 5.525538 28 C 4.869611 8.769453 10.740513 3.510493 7.875518 29 C 4.212275 7.501473 9.670620 3.509363 6.819054 30 C 5.063348 8.589491 10.684444 2.592154 7.894591 31 C 6.457837 9.722911 11.835270 1.163506 9.210574 32 H 3.328180 4.925954 5.930175 10.929979 2.141294 33 H 2.992343 2.716469 4.210137 9.404222 2.165207 34 H 4.015013 3.298929 3.917895 11.034652 2.202891 35 H 2.765265 5.292465 7.048733 9.270810 2.818657 36 H 4.040415 5.461166 6.744823 11.023510 2.763251 37 H 3.253945 6.375268 7.827494 10.142343 3.497085 38 H 3.751846 1.947257 4.033417 9.609298 1.930007 39 H 5.201510 3.498761 4.748174 11.360485 2.709005 40 H 7.574220 5.866869 5.266818 15.001232 4.723858 41 H 7.520925 5.171244 5.451512 13.825005 4.711410 42 H 6.397004 3.227067 2.154202 12.960513 3.905252 43 H 3.358764 7.256546 8.681777 7.738353 5.766446 44 H 7.140900 2.102701 2.149683 12.009577 4.872893 45 H 4.092610 8.336096 10.077232 5.637161 7.083285 46 H 2.453140 5.708659 7.897387 5.653017 4.731286 47 H 5.836250 9.733693 11.646922 3.492051 8.861848 48 H 4.846334 7.624901 9.843271 3.489952 7.142287 11 12 13 14 15 11 C 0.000000 12 C 2.546681 0.000000 13 C 2.520304 2.520218 0.000000 14 C 1.529677 3.905114 3.062593 0.000000 15 C 1.502810 2.889815 3.854149 2.489354 0.000000 16 C 3.162239 3.069719 1.395295 3.830357 4.484429 17 C 3.560299 3.635591 1.395828 3.612383 4.890838 18 C 3.665087 4.398647 5.860172 4.278348 2.217136 19 C 4.444788 4.370499 2.449801 4.854440 5.826849 20 C 4.739884 4.792343 2.440157 4.676535 6.151660 21 C 4.801061 2.523754 3.397435 5.989167 5.398072 22 C 3.912910 4.501352 6.153326 4.780871 2.437229 23 C 5.073359 5.062686 2.795117 5.185760 6.520686 24 C 4.924334 5.520049 6.981315 5.319358 3.577846 25 C 5.569342 3.465621 4.004419 6.468765 6.135441 26 C 6.153325 6.676507 8.287853 6.581706 4.721683 27 C 5.200713 5.749364 6.968576 5.370729 4.115647 28 C 7.343662 7.801406 9.381909 7.655265 5.969905 29 C 6.562286 7.021294 8.234054 6.637319 5.501164 30 C 7.522119 7.954420 9.361200 7.682168 6.298341 31 C 8.895364 9.276539 10.654926 8.985605 7.708627 32 H 1.094868 2.807462 2.636403 2.154956 2.114212 33 H 2.845039 1.092474 3.455153 4.186327 2.616691 34 H 2.744394 1.088827 2.861722 4.219095 3.072058 35 H 2.163683 4.185735 3.524679 1.090993 2.739587 36 H 2.169463 4.236018 2.689268 1.093223 3.442264 37 H 2.165195 4.704268 4.009197 1.093109 2.733386 38 H 3.225541 2.418245 2.703821 3.785033 3.730218 39 H 3.745473 3.881670 2.131052 3.614612 4.908683 40 H 5.160795 5.049447 3.426868 5.639499 6.476446 41 H 5.623096 5.704984 3.426419 5.380996 7.007289 42 H 4.965701 2.862404 3.705644 6.235130 5.564056 43 H 4.949700 5.361881 7.151912 5.830459 3.498227 44 H 6.419033 4.448416 4.797044 7.182613 6.978726 45 H 6.338489 6.867622 8.570271 6.879330 4.848350 46 H 4.547317 5.130381 6.107480 4.624092 3.708972 47 H 8.284864 8.715541 10.374593 8.625905 6.867870 48 H 7.027830 7.445952 8.472991 6.974790 6.135393 16 17 18 19 20 16 C 0.000000 17 C 2.374471 0.000000 18 C 6.617173 6.752750 0.000000 19 C 1.385857 2.786150 7.980635 0.000000 20 C 2.761930 1.392016 8.097422 2.428463 0.000000 21 C 3.433654 4.086410 6.835488 4.140826 4.705246 22 C 6.644567 7.243676 1.373358 8.007130 8.523431 23 C 2.370350 2.387674 8.612757 1.388659 1.387837 24 C 7.877461 7.711078 1.467680 9.229656 9.086987 25 C 4.599937 4.079250 7.277635 5.195130 4.726988 26 C 9.103815 9.078442 2.508160 10.470916 10.451078 27 C 8.049052 7.461479 2.478288 9.347589 8.837058 28 C 10.289960 10.059083 3.777451 11.647112 11.442099 29 C 9.365400 8.620412 3.758326 10.643826 9.981914 30 C 10.410502 9.857779 4.267130 11.729081 11.233106 31 C 11.750097 11.066757 5.695751 13.051904 12.429390 32 H 2.752405 3.854103 4.315445 3.985800 4.826667 33 H 4.122868 4.468291 3.606901 5.446490 5.718306 34 H 2.909609 4.162181 4.704934 4.189841 5.157106 35 H 4.553789 3.812579 4.075688 5.576391 4.972401 36 H 3.367048 2.987130 5.340406 4.154079 3.838767 37 H 4.554986 4.617464 4.324692 5.524228 5.573785 38 H 3.982818 2.867541 4.859003 5.030429 4.180106 39 H 3.355031 1.084354 6.527120 3.870451 2.149322 40 H 2.154280 3.869939 8.647394 1.083839 3.414765 41 H 3.846422 2.167037 8.859280 3.404402 1.084584 42 H 3.339701 4.585686 7.103840 3.971601 5.083479 43 H 7.562852 8.279337 2.219546 8.916954 9.547668 44 H 5.481268 4.604849 7.994262 5.955888 5.138975 45 H 9.243491 9.486220 2.740757 10.615521 10.835027 46 H 7.269472 6.487870 2.665675 8.522227 7.852046 47 H 11.231769 11.096604 4.655353 12.598515 12.478810 48 H 9.692283 8.689452 4.627963 10.912545 10.014001 21 22 23 24 25 21 C 0.000000 22 C 6.851574 0.000000 23 C 4.706154 8.832568 0.000000 24 C 7.853223 2.536285 9.744872 0.000000 25 C 2.089963 7.650471 5.227256 7.995954 0.000000 26 C 8.954401 3.030668 11.058730 1.403542 9.170654 27 C 7.968638 3.767334 9.669604 1.403492 7.755396 28 C 9.999262 4.412052 12.148234 2.425111 10.003435 29 C 9.123727 4.950573 10.892570 2.425880 8.718646 30 C 10.078439 5.212477 12.076150 2.799690 9.800632 31 C 11.312786 6.617414 13.335846 4.228338 10.885164 32 H 4.794812 4.233780 4.853333 5.689016 5.923218 33 H 3.248807 3.774854 6.101096 4.621940 3.890020 34 H 2.646228 4.490812 5.140768 5.971196 4.132973 35 H 6.302147 4.871201 5.723549 4.865323 6.451016 36 H 5.959958 5.803044 4.326547 6.376403 6.414405 37 H 6.873796 4.697257 5.950657 5.372795 7.495995 38 H 3.670998 5.582449 5.077210 5.535235 3.129838 39 H 4.551556 7.208931 3.375139 7.313158 4.102752 40 H 4.630935 8.524978 2.164078 9.961462 5.929373 41 H 5.515827 9.390639 2.146674 9.749080 5.202871 42 H 1.080792 6.918562 4.795382 8.239835 3.149870 43 H 7.582145 1.081185 9.804843 2.945594 8.444349 44 H 3.135304 8.480511 5.776434 8.575882 1.081232 45 H 9.138737 2.740086 11.321838 2.164399 9.579728 46 H 7.305443 4.027682 8.748143 2.148054 6.981894 47 H 10.885217 5.077534 13.148611 3.409850 10.949114 48 H 9.421579 5.891898 11.027763 3.410948 8.786331 26 27 28 29 30 26 C 0.000000 27 C 2.417844 0.000000 28 C 1.385779 2.792124 0.000000 29 C 2.792920 1.386361 2.430674 0.000000 30 C 2.411921 2.411284 1.403278 1.402397 0.000000 31 C 3.717380 3.717455 2.451773 2.451675 1.428649 32 H 6.810051 6.134715 8.076300 7.513106 8.386479 33 H 5.727969 4.893255 6.819177 6.132397 6.995570 34 H 7.017501 6.412846 8.235707 7.725432 8.550587 35 H 6.186033 4.666324 7.124834 5.846717 6.982001 36 H 7.659822 6.344712 8.714983 7.578774 8.682408 37 H 6.508662 5.581767 7.606714 6.826012 7.747908 38 H 6.876655 5.156420 7.722174 6.231954 7.444551 39 H 8.707824 6.884050 9.579296 7.949035 9.244956 40 H 11.146056 10.186608 12.371644 11.510844 12.541886 41 H 11.136160 9.367476 12.051676 10.430669 11.733704 42 H 9.276086 8.516379 10.403066 9.729525 10.611773 43 H 2.928878 4.309695 4.260237 5.310923 5.292290 44 H 9.753415 8.184668 10.477915 9.029190 10.148798 45 H 1.085331 3.406727 2.133778 3.878113 3.390485 46 H 3.396370 1.084765 3.876792 2.149330 3.399151 47 H 2.149431 3.877320 1.085225 3.412813 2.159759 48 H 3.878221 2.150640 3.412880 1.085322 2.158771 31 32 33 34 35 31 C 0.000000 32 H 9.785338 0.000000 33 H 8.309704 3.303309 0.000000 34 H 9.913027 2.578868 1.778531 0.000000 35 H 8.221613 3.061655 4.285559 4.725907 0.000000 36 H 9.957684 2.501435 4.742291 4.521929 1.775693 37 H 9.054347 2.484411 4.904825 4.855378 1.774317 38 H 8.609015 4.033383 2.565092 3.474220 3.485292 39 H 10.384813 4.307861 4.507113 4.622090 3.493151 40 H 13.891689 4.517870 6.125627 4.662990 6.456475 41 H 12.864380 5.804856 6.569672 6.160635 5.529933 42 H 11.894058 4.722716 3.643372 2.544875 6.708489 43 H 6.626386 5.172422 4.590921 5.256270 5.933901 44 H 11.138851 6.856565 4.779725 5.184604 7.046903 45 H 4.583351 6.841842 5.945615 7.044248 6.643138 46 H 4.597937 5.563530 4.389386 5.897707 3.827235 47 H 2.673559 8.956989 7.717083 9.083611 8.139506 48 H 2.673347 8.042160 6.615246 8.249380 6.074124 36 37 38 39 40 36 H 0.000000 37 H 1.774409 0.000000 38 H 3.981781 4.821101 0.000000 39 H 3.132046 4.671982 2.396066 0.000000 40 H 4.966893 6.183444 6.007447 4.954210 0.000000 41 H 4.505679 6.275019 4.733216 2.501282 4.303127 42 H 6.193259 7.012741 4.496297 5.220823 4.224667 43 H 6.849070 5.674418 6.559624 8.263622 9.369281 44 H 7.090646 8.242130 3.648808 4.460062 6.721323 45 H 7.966355 6.706365 7.414420 9.227067 11.203095 46 H 5.520820 4.986743 4.230278 5.855554 9.412127 47 H 9.698622 8.513217 8.759481 10.642046 13.286659 48 H 7.828291 7.248629 6.313231 7.912626 11.836221 41 42 43 44 45 41 H 0.000000 42 H 5.983781 0.000000 43 H 10.433247 7.583319 0.000000 44 H 5.408715 4.167001 9.276965 0.000000 45 H 11.592126 9.339711 2.284712 10.244912 0.000000 46 H 8.337967 7.916440 4.775522 7.382418 4.298655 47 H 13.108909 11.244310 4.717754 11.432905 2.459836 48 H 10.356599 10.116984 6.330344 8.975947 4.963383 46 47 48 46 H 0.000000 47 H 4.962004 0.000000 48 H 2.485007 4.307330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2867901 0.0628672 0.0601954 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6386759562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5843890403 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000375 -0.000368 0.000691 Rot= 1.000000 0.000056 -0.000018 0.000027 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2262. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3257 569. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2262. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3314 2965. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263315 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015979 0.000011887 0.000008396 2 9 -0.000066314 0.000001997 0.000008703 3 9 0.000009296 -0.000001963 0.000002977 4 8 0.000059279 0.000044121 0.000038247 5 7 -0.000017710 0.000037421 -0.000132448 6 7 -0.000037776 0.000065923 -0.000037127 7 7 0.000089970 -0.000057337 -0.000040932 8 7 -0.000075987 0.000045959 0.000061716 9 7 0.000076889 0.000004327 0.000028981 10 6 0.000002820 0.000034140 0.000002205 11 6 0.000010344 -0.000067518 0.000041462 12 6 0.000045392 0.000067846 0.000029583 13 6 -0.000007768 -0.000029140 -0.000043817 14 6 -0.000005194 -0.000009710 -0.000022134 15 6 -0.000023126 -0.000048333 0.000012907 16 6 -0.000068244 -0.000040687 0.000014457 17 6 -0.000026166 0.000006570 -0.000031322 18 6 0.000008948 -0.000051837 0.000020005 19 6 0.000048711 -0.000001902 0.000064656 20 6 0.000009754 0.000011037 -0.000008686 21 6 -0.000014101 0.000037774 0.000018091 22 6 -0.000001526 0.000010388 -0.000020881 23 6 -0.000011834 0.000017405 -0.000019086 24 6 0.000007518 -0.000011009 0.000037233 25 6 0.000022892 -0.000090717 0.000093196 26 6 0.000042792 -0.000010294 0.000057479 27 6 0.000037873 0.000036926 -0.000117047 28 6 0.000010121 -0.000028688 0.000071392 29 6 -0.000041748 0.000013111 -0.000063755 30 6 0.000045407 -0.000000750 0.000030858 31 6 -0.000170527 -0.000004620 -0.000073043 32 1 0.000072035 0.000001963 -0.000037766 33 1 -0.000013690 0.000018285 0.000029317 34 1 0.000006566 0.000007910 -0.000032731 35 1 -0.000003615 -0.000016068 -0.000013465 36 1 0.000006457 0.000010249 0.000007882 37 1 -0.000014550 0.000014866 0.000005218 38 1 -0.000034423 -0.000024706 0.000028199 39 1 -0.000016116 -0.000000695 -0.000002483 40 1 -0.000012846 -0.000004847 0.000007621 41 1 -0.000005379 0.000002896 -0.000014360 42 1 0.000003917 0.000005393 -0.000010632 43 1 0.000007320 -0.000009347 0.000010521 44 1 0.000006534 -0.000018049 0.000007568 45 1 0.000009174 0.000013710 -0.000015868 46 1 0.000035897 0.000009923 -0.000002487 47 1 -0.000006395 -0.000009136 0.000017924 48 1 -0.000016851 0.000005325 -0.000016727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170527 RMS 0.000039145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152839 RMS 0.000033666 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.04D-06 DEPred=-2.12D-06 R= 4.90D-01 Trust test= 4.90D-01 RLast= 1.82D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00355 0.00452 0.00510 0.00664 0.00906 Eigenvalues --- 0.00974 0.01179 0.01305 0.01505 0.01683 Eigenvalues --- 0.01695 0.01750 0.01777 0.01790 0.01982 Eigenvalues --- 0.02048 0.02062 0.02117 0.02124 0.02131 Eigenvalues --- 0.02166 0.02169 0.02175 0.02190 0.02197 Eigenvalues --- 0.02202 0.02215 0.02220 0.02234 0.02244 Eigenvalues --- 0.02255 0.02267 0.02440 0.02481 0.02545 Eigenvalues --- 0.02568 0.02604 0.02696 0.03968 0.04891 Eigenvalues --- 0.05057 0.05468 0.05623 0.05668 0.05734 Eigenvalues --- 0.05954 0.06424 0.07382 0.09106 0.12672 Eigenvalues --- 0.14040 0.15856 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16020 0.16072 0.16153 0.16874 Eigenvalues --- 0.17181 0.18649 0.19724 0.21862 0.22236 Eigenvalues --- 0.22488 0.22660 0.23321 0.23603 0.23905 Eigenvalues --- 0.24111 0.24463 0.24532 0.24887 0.24992 Eigenvalues --- 0.24999 0.25000 0.25135 0.25284 0.27282 Eigenvalues --- 0.27468 0.27692 0.28671 0.29249 0.29470 Eigenvalues --- 0.30109 0.32197 0.32756 0.34166 0.34409 Eigenvalues --- 0.34451 0.34494 0.34624 0.34801 0.35247 Eigenvalues --- 0.35331 0.35345 0.35392 0.35436 0.35495 Eigenvalues --- 0.35563 0.35752 0.35880 0.35893 0.36064 Eigenvalues --- 0.36631 0.39358 0.41143 0.41561 0.42211 Eigenvalues --- 0.42786 0.42895 0.44611 0.45257 0.46184 Eigenvalues --- 0.46478 0.46638 0.47338 0.47378 0.47618 Eigenvalues --- 0.47710 0.47974 0.48953 0.50796 0.51878 Eigenvalues --- 0.52613 0.52990 0.55256 0.56185 0.60135 Eigenvalues --- 0.62159 0.65149 1.25729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.04136420D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14784 0.30556 -0.13590 -0.24465 -0.03539 RFO-DIIS coefs: -0.01218 -0.02526 Iteration 1 RMS(Cart)= 0.00382383 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000549 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 3.30540 0.00000 -0.00025 0.00013 -0.00012 3.30528 R2 3.23630 -0.00001 0.00004 -0.00002 0.00002 3.23632 R3 2.55790 -0.00001 -0.00008 0.00002 -0.00005 2.55785 R4 2.53740 -0.00001 0.00011 -0.00007 0.00004 2.53744 R5 2.66304 -0.00003 0.00007 -0.00006 0.00000 2.66304 R6 1.84555 -0.00002 0.00006 -0.00003 0.00002 1.84558 R7 2.55289 -0.00008 -0.00003 0.00001 -0.00002 2.55287 R8 2.73019 -0.00003 0.00016 -0.00016 -0.00000 2.73019 R9 2.53368 0.00005 -0.00007 0.00005 -0.00002 2.53366 R10 2.45203 0.00004 0.00003 0.00001 0.00004 2.45207 R11 2.59982 0.00004 -0.00018 0.00016 -0.00002 2.59980 R12 2.50112 0.00000 0.00004 -0.00003 0.00000 2.50112 R13 2.50219 -0.00005 -0.00001 0.00001 -0.00001 2.50219 R14 2.55794 0.00004 -0.00015 0.00013 -0.00002 2.55792 R15 2.19871 0.00005 -0.00006 0.00005 -0.00001 2.19870 R16 2.94132 0.00008 -0.00044 0.00046 0.00003 2.94135 R17 2.92861 0.00004 -0.00007 0.00005 -0.00002 2.92859 R18 2.89426 0.00015 -0.00036 0.00054 0.00018 2.89444 R19 2.89067 0.00001 -0.00013 0.00019 0.00006 2.89073 R20 2.83990 -0.00001 0.00007 -0.00002 0.00005 2.83995 R21 2.06900 -0.00007 0.00016 -0.00020 -0.00004 2.06896 R22 2.06448 -0.00001 0.00001 -0.00001 -0.00000 2.06447 R23 2.05758 -0.00003 0.00008 -0.00011 -0.00003 2.05756 R24 2.63673 0.00012 -0.00004 0.00021 0.00017 2.63690 R25 2.63773 0.00006 -0.00024 0.00022 -0.00002 2.63772 R26 2.06168 0.00000 -0.00005 0.00003 -0.00002 2.06166 R27 2.06589 -0.00001 0.00007 -0.00008 -0.00001 2.06588 R28 2.06568 -0.00002 0.00003 -0.00005 -0.00002 2.06566 R29 2.61889 -0.00003 0.00005 -0.00008 -0.00003 2.61886 R30 2.63053 -0.00001 0.00010 -0.00006 0.00003 2.63056 R31 2.04913 -0.00001 0.00002 -0.00002 -0.00000 2.04913 R32 2.59527 -0.00000 0.00006 -0.00005 0.00001 2.59528 R33 2.77351 0.00004 -0.00006 0.00012 0.00006 2.77357 R34 2.62419 0.00003 -0.00007 0.00009 0.00003 2.62421 R35 2.04816 0.00001 -0.00004 0.00005 0.00001 2.04817 R36 2.62263 0.00000 -0.00010 0.00005 -0.00006 2.62257 R37 2.04957 0.00002 -0.00005 0.00006 0.00001 2.04958 R38 2.04240 -0.00002 0.00002 -0.00002 -0.00000 2.04240 R39 2.04314 0.00001 -0.00005 0.00006 0.00001 2.04315 R40 2.65231 0.00004 -0.00009 0.00011 0.00002 2.65233 R41 2.65222 0.00012 -0.00027 0.00036 0.00009 2.65230 R42 2.04323 -0.00002 0.00000 -0.00001 -0.00000 2.04323 R43 2.61874 -0.00004 0.00004 -0.00010 -0.00006 2.61868 R44 2.05098 -0.00002 0.00005 -0.00005 0.00000 2.05098 R45 2.61984 -0.00006 0.00013 -0.00017 -0.00004 2.61981 R46 2.04991 -0.00003 0.00007 -0.00010 -0.00003 2.04988 R47 2.65181 0.00008 -0.00017 0.00024 0.00007 2.65188 R48 2.05078 0.00001 -0.00001 0.00002 0.00002 2.05080 R49 2.65015 0.00004 -0.00011 0.00011 -0.00000 2.65015 R50 2.05096 0.00001 -0.00003 0.00006 0.00003 2.05099 R51 2.69975 -0.00006 0.00016 -0.00019 -0.00003 2.69973 A1 1.56206 0.00000 -0.00000 0.00005 0.00005 1.56211 A2 1.86009 -0.00008 -0.00012 -0.00010 -0.00022 1.85987 A3 2.09145 -0.00007 0.00016 -0.00014 0.00002 2.09147 A4 1.91252 0.00007 -0.00008 0.00019 0.00011 1.91263 A5 2.26694 0.00000 -0.00002 -0.00002 -0.00004 2.26690 A6 1.95533 -0.00002 0.00001 0.00002 0.00003 1.95536 A7 1.79128 -0.00010 -0.00000 -0.00010 -0.00011 1.79117 A8 1.79085 -0.00009 -0.00008 0.00008 0.00000 1.79085 A9 1.87948 -0.00001 -0.00033 0.00003 -0.00030 1.87918 A10 1.90112 -0.00007 0.00016 -0.00052 -0.00037 1.90075 A11 1.93580 0.00001 0.00012 -0.00013 -0.00001 1.93580 A12 1.92233 0.00005 0.00032 0.00002 0.00033 1.92267 A13 1.90937 -0.00001 -0.00007 0.00040 0.00033 1.90970 A14 1.91548 0.00003 -0.00019 0.00020 0.00001 1.91548 A15 1.94108 -0.00001 -0.00034 0.00033 -0.00001 1.94106 A16 1.94625 -0.00001 0.00010 -0.00009 0.00001 1.94626 A17 1.85748 0.00002 0.00018 0.00006 0.00024 1.85772 A18 1.92590 0.00001 -0.00003 0.00002 -0.00001 1.92589 A19 1.90704 -0.00002 -0.00004 -0.00010 -0.00014 1.90691 A20 1.88362 -0.00000 0.00014 -0.00024 -0.00009 1.88353 A21 1.91747 -0.00005 0.00020 -0.00035 -0.00015 1.91732 A22 1.90179 -0.00001 0.00012 -0.00016 -0.00004 1.90175 A23 1.88266 0.00003 -0.00017 0.00015 -0.00003 1.88264 A24 1.89943 0.00003 -0.00000 0.00019 0.00019 1.89962 A25 1.95516 0.00001 -0.00026 0.00020 -0.00007 1.95509 A26 1.90668 -0.00001 0.00013 -0.00004 0.00010 1.90677 A27 2.14211 0.00012 -0.00033 0.00042 0.00009 2.14220 A28 2.10631 -0.00007 0.00018 -0.00025 -0.00007 2.10624 A29 2.03472 -0.00005 0.00015 -0.00018 -0.00002 2.03469 A30 1.92298 0.00004 -0.00016 0.00023 0.00007 1.92305 A31 1.92866 -0.00002 -0.00005 0.00002 -0.00004 1.92863 A32 1.92288 -0.00002 0.00012 -0.00013 -0.00001 1.92287 A33 1.89845 -0.00001 0.00002 -0.00002 0.00000 1.89846 A34 1.89644 -0.00000 0.00000 -0.00001 -0.00001 1.89643 A35 1.89374 0.00001 0.00008 -0.00009 -0.00001 1.89373 A36 1.98371 0.00000 0.00005 -0.00008 -0.00003 1.98368 A37 2.12102 0.00002 0.00014 0.00002 0.00016 2.12118 A38 2.17841 -0.00003 -0.00020 0.00007 -0.00013 2.17828 A39 2.08169 0.00008 -0.00013 0.00028 0.00015 2.08184 A40 2.04614 -0.00008 0.00024 -0.00035 -0.00010 2.04603 A41 2.15534 0.00000 -0.00011 0.00006 -0.00005 2.15529 A42 2.13205 0.00003 -0.00008 0.00012 0.00004 2.13209 A43 2.05802 -0.00000 0.00005 -0.00003 0.00002 2.05804 A44 2.09310 -0.00003 0.00002 -0.00009 -0.00007 2.09303 A45 2.00223 -0.00000 -0.00001 0.00000 -0.00001 2.00223 A46 2.07468 0.00006 -0.00017 0.00025 0.00008 2.07475 A47 2.20619 -0.00005 0.00019 -0.00026 -0.00007 2.20612 A48 2.04852 0.00001 0.00000 0.00002 0.00002 2.04854 A49 2.11123 0.00000 -0.00002 0.00003 0.00000 2.11123 A50 2.12344 -0.00001 0.00002 -0.00005 -0.00003 2.12341 A51 2.06632 -0.00001 0.00000 -0.00004 -0.00004 2.06628 A52 2.12226 0.00000 -0.00004 0.00003 -0.00001 2.12225 A53 2.09461 0.00000 0.00004 0.00000 0.00004 2.09465 A54 1.92664 0.00001 0.00012 -0.00019 -0.00007 1.92657 A55 2.14137 -0.00000 0.00015 -0.00001 0.00014 2.14151 A56 2.21514 -0.00001 -0.00026 0.00019 -0.00007 2.21507 A57 1.92143 0.00001 -0.00004 0.00000 -0.00004 1.92139 A58 2.10916 -0.00001 -0.00004 0.00003 -0.00001 2.10915 A59 2.25252 -0.00000 0.00008 -0.00002 0.00005 2.25257 A60 2.06873 -0.00001 -0.00006 0.00002 -0.00004 2.06869 A61 2.08503 -0.00001 0.00003 -0.00003 0.00000 2.08503 A62 2.12943 0.00001 0.00003 0.00001 0.00004 2.12947 A63 2.12463 -0.00007 0.00026 -0.00034 -0.00008 2.12454 A64 2.08271 0.00005 -0.00014 0.00022 0.00008 2.08278 A65 2.07585 0.00002 -0.00012 0.00013 0.00000 2.07585 A66 2.00327 0.00011 0.00006 0.00000 0.00006 2.00333 A67 2.12267 -0.00007 0.00002 -0.00009 -0.00007 2.12260 A68 2.15722 -0.00004 -0.00008 0.00009 0.00001 2.15723 A69 2.10806 -0.00002 0.00008 -0.00009 -0.00002 2.10804 A70 2.09950 0.00002 -0.00005 0.00009 0.00004 2.09954 A71 2.07555 -0.00000 -0.00003 0.00000 -0.00003 2.07553 A72 2.10851 0.00000 0.00000 0.00001 0.00001 2.10852 A73 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-0.00002 -0.00230 D25 3.13208 0.00000 0.00005 0.00001 0.00006 3.13214 D26 0.01793 0.00001 -0.00035 0.00053 0.00017 0.01810 D27 -3.13297 -0.00000 0.00007 -0.00025 -0.00018 -3.13315 D28 -0.00966 -0.00001 0.00003 -0.00013 -0.00009 -0.00975 D29 3.13934 -0.00001 0.00027 -0.00045 -0.00018 3.13916 D30 -0.93311 -0.00004 -0.00259 -0.00032 -0.00292 -0.93602 D31 1.22472 -0.00004 -0.00280 -0.00012 -0.00293 1.22180 D32 -3.00848 -0.00003 -0.00247 -0.00042 -0.00289 -3.01136 D33 -3.00407 0.00001 -0.00276 0.00028 -0.00248 -3.00655 D34 -0.84624 0.00002 -0.00298 0.00048 -0.00249 -0.84873 D35 1.20375 0.00003 -0.00264 0.00019 -0.00246 1.20129 D36 1.17230 -0.00004 -0.00269 -0.00023 -0.00291 1.16938 D37 -2.95306 -0.00004 -0.00290 -0.00002 -0.00292 -2.95598 D38 -0.90307 -0.00003 -0.00257 -0.00032 -0.00288 -0.90596 D39 1.23719 -0.00002 -0.00106 -0.00009 -0.00114 1.23605 D40 -0.84372 0.00001 -0.00131 0.00019 -0.00112 -0.84483 D41 -2.95386 -0.00001 -0.00131 -0.00001 -0.00132 -2.95518 D42 -2.98834 -0.00004 -0.00118 -0.00035 -0.00153 -2.98988 D43 1.21394 -0.00002 -0.00144 -0.00007 -0.00151 1.21243 D44 -0.89620 -0.00003 -0.00143 -0.00028 -0.00171 -0.89792 D45 -0.88519 -0.00001 -0.00118 0.00028 -0.00091 -0.88610 D46 -2.96610 0.00002 -0.00144 0.00056 -0.00088 -2.96698 D47 1.20695 0.00001 -0.00144 0.00035 -0.00109 1.20586 D48 -3.05690 0.00002 0.00008 0.00026 0.00034 -3.05656 D49 0.07371 0.00001 0.00030 -0.00025 0.00005 0.07376 D50 1.15556 0.00003 0.00046 0.00005 0.00050 1.15606 D51 -1.99702 0.00003 0.00068 -0.00047 0.00022 -1.99680 D52 -0.95543 -0.00004 0.00023 -0.00035 -0.00012 -0.95555 D53 2.17518 -0.00004 0.00045 -0.00086 -0.00041 2.17477 D54 1.11561 -0.00000 -0.00032 0.00029 -0.00003 1.11558 D55 -0.98283 -0.00001 -0.00021 0.00016 -0.00005 -0.98288 D56 -3.07534 0.00000 -0.00035 0.00034 -0.00000 -3.07535 D57 -1.05378 0.00000 -0.00019 0.00016 -0.00003 -1.05381 D58 3.13097 -0.00000 -0.00008 0.00002 -0.00005 3.13092 D59 1.03846 0.00001 -0.00021 0.00021 -0.00001 1.03845 D60 -3.12216 0.00001 -0.00032 0.00050 0.00017 -3.12198 D61 1.06259 0.00000 -0.00021 0.00036 0.00015 1.06274 D62 -1.02992 0.00002 -0.00035 0.00055 0.00019 -1.02973 D63 1.88180 0.00001 -0.00129 -0.00001 -0.00130 1.88050 D64 -1.24854 0.00001 -0.00054 -0.00074 -0.00128 -1.24982 D65 -2.23498 -0.00000 -0.00168 0.00036 -0.00131 -2.23629 D66 0.91786 0.00000 -0.00093 -0.00037 -0.00129 0.91657 D67 -0.15233 -0.00002 -0.00165 0.00011 -0.00154 -0.15387 D68 3.00051 -0.00001 -0.00090 -0.00062 -0.00152 2.99899 D69 -0.00699 0.00000 -0.00024 0.00008 -0.00016 -0.00715 D70 3.12663 -0.00001 -0.00002 -0.00028 -0.00030 3.12634 D71 -3.13802 0.00001 -0.00046 0.00058 0.00012 -3.13790 D72 -0.00440 -0.00000 -0.00024 0.00022 -0.00002 -0.00442 D73 -3.12884 0.00001 0.00004 0.00020 0.00024 -3.12860 D74 0.01931 0.00001 0.00014 0.00015 0.00029 0.01960 D75 0.00242 0.00000 0.00025 -0.00028 -0.00003 0.00239 D76 -3.13261 -0.00000 0.00035 -0.00033 0.00002 -3.13259 D77 3.13670 -0.00001 0.00026 -0.00037 -0.00011 3.13659 D78 -0.00250 -0.00001 0.00019 -0.00031 -0.00012 -0.00261 D79 0.00292 0.00000 0.00005 -0.00002 0.00003 0.00295 D80 -3.13627 0.00000 -0.00002 0.00004 0.00002 -3.13625 D81 0.00084 0.00000 -0.00008 0.00015 0.00007 0.00091 D82 -3.14089 0.00000 -0.00011 0.00013 0.00002 -3.14087 D83 3.13575 0.00000 -0.00018 0.00019 0.00002 3.13577 D84 -0.00598 0.00000 -0.00021 0.00017 -0.00003 -0.00601 D85 0.00272 0.00001 -0.00033 0.00049 0.00016 0.00288 D86 -3.12557 0.00000 0.00003 -0.00011 -0.00008 -3.12565 D87 3.12978 0.00000 -0.00002 0.00025 0.00023 3.13001 D88 0.00149 -0.00000 0.00035 -0.00035 -0.00000 0.00149 D89 -2.95973 -0.00002 -0.00072 -0.00075 -0.00147 -2.96119 D90 0.18397 -0.00002 -0.00077 -0.00061 -0.00137 0.18260 D91 0.19694 -0.00001 -0.00105 -0.00050 -0.00154 0.19539 D92 -2.94255 -0.00001 -0.00109 -0.00036 -0.00145 -2.94400 D93 -3.14076 -0.00000 0.00004 -0.00003 0.00001 -3.14075 D94 0.00065 0.00000 0.00015 -0.00013 0.00002 0.00067 D95 -0.00158 -0.00000 0.00011 -0.00009 0.00002 -0.00157 D96 3.13983 -0.00000 0.00021 -0.00019 0.00002 3.13985 D97 3.13895 0.00000 -0.00003 -0.00003 -0.00006 3.13890 D98 -0.00246 -0.00000 -0.00013 0.00007 -0.00006 -0.00252 D99 -0.00250 0.00000 0.00000 -0.00001 -0.00001 -0.00251 D100 3.13927 -0.00000 -0.00010 0.00009 -0.00001 3.13926 D101 -3.13121 -0.00000 -0.00008 0.00005 -0.00003 -3.13124 D102 0.02348 -0.00000 -0.00001 -0.00012 -0.00013 0.02335 D103 0.00829 -0.00000 -0.00004 -0.00009 -0.00013 0.00816 D104 -3.12020 -0.00000 0.00003 -0.00026 -0.00023 -3.12043 D105 3.13302 0.00000 0.00005 -0.00003 0.00002 3.13304 D106 -0.00495 0.00000 -0.00000 0.00002 0.00001 -0.00494 D107 -0.00653 0.00000 0.00001 0.00011 0.00012 -0.00641 D108 3.13868 0.00000 -0.00005 0.00016 0.00011 3.13879 D109 -0.00449 0.00000 0.00003 0.00003 0.00006 -0.00443 D110 -3.13955 -0.00000 0.00003 -0.00005 -0.00002 -3.13957 D111 3.12418 0.00000 -0.00003 0.00019 0.00016 3.12434 D112 -0.01088 0.00000 -0.00003 0.00011 0.00008 -0.01080 D113 0.00101 -0.00000 0.00002 -0.00006 -0.00004 0.00097 D114 -3.13829 0.00000 -0.00004 0.00003 -0.00001 -3.13829 D115 3.13893 -0.00000 0.00008 -0.00011 -0.00003 3.13890 D116 -0.00037 -0.00000 0.00002 -0.00002 0.00000 -0.00037 D117 -0.00116 0.00000 -0.00000 0.00002 0.00002 -0.00114 D118 -3.13988 -0.00000 0.00007 -0.00009 -0.00002 -3.13990 D119 3.13393 0.00000 -0.00000 0.00010 0.00010 3.13403 D120 -0.00479 0.00000 0.00007 -0.00001 0.00007 -0.00473 D121 0.00289 -0.00000 -0.00003 -0.00000 -0.00003 0.00286 D122 -3.14157 0.00000 -0.00010 0.00010 0.00001 -3.14157 D123 -3.14098 -0.00000 0.00003 -0.00010 -0.00006 -3.14104 D124 -0.00226 -0.00000 -0.00004 0.00001 -0.00003 -0.00229 Item Value Threshold Converged? Maximum Force 0.000153 0.000002 NO RMS Force 0.000034 0.000001 NO Maximum Displacement 0.015715 0.000006 NO RMS Displacement 0.003823 0.000004 NO Predicted change in Energy=-1.012013D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761867 -1.635281 2.627580 2 9 0 -3.561930 -1.014706 1.753165 3 9 0 -6.954265 -0.904631 -1.477831 4 8 0 -0.769814 0.273156 -1.204601 5 7 0 -2.136113 1.986428 0.761770 6 7 0 1.555810 -1.069480 0.258222 7 7 0 -1.851855 2.695681 -0.352297 8 7 0 -3.724724 3.484841 0.625175 9 7 0 8.612711 0.933704 -1.741968 10 6 0 -1.497492 -0.217226 -0.101916 11 6 0 -0.873551 -1.583623 0.305925 12 6 0 -1.380074 0.793678 1.066841 13 6 0 -2.971613 -0.418877 -0.465670 14 6 0 -0.803316 -2.538258 -0.887286 15 6 0 0.488976 -1.407420 0.915013 16 6 0 -3.934092 -0.801604 0.469346 17 6 0 -3.417943 -0.209814 -1.771577 18 6 0 2.655479 -0.965375 1.078339 19 6 0 -5.274518 -0.971468 0.161190 20 6 0 -4.752793 -0.369239 -2.132849 21 6 0 -3.259558 2.458677 1.320768 22 6 0 2.411880 -1.235501 2.402656 23 6 0 -5.660683 -0.747663 -1.153800 24 6 0 3.942252 -0.572228 0.491972 25 6 0 -2.833292 3.582922 -0.388698 26 6 0 5.140033 -0.652460 1.219189 27 6 0 3.980326 -0.100656 -0.829425 28 6 0 6.342523 -0.264499 0.650156 29 6 0 5.177474 0.288459 -1.410260 30 6 0 6.366241 0.209568 -0.670446 31 6 0 7.603548 0.608873 -1.262579 32 1 0 -1.531818 -2.008973 1.070416 33 1 0 -0.329220 1.062866 1.196231 34 1 0 -1.763454 0.384778 2.000292 35 1 0 -0.134709 -2.137910 -1.650783 36 1 0 -1.795136 -2.676763 -1.325727 37 1 0 -0.425823 -3.513246 -0.568274 38 1 0 -0.984286 1.223003 -1.279518 39 1 0 -2.686523 0.079991 -2.517806 40 1 0 -5.988655 -1.265330 0.921698 41 1 0 -5.089526 -0.204992 -3.150674 42 1 0 -3.686598 2.036675 2.219469 43 1 0 3.095386 -1.210667 3.240019 44 1 0 -2.897313 4.325496 -1.171989 45 1 0 5.138880 -1.032369 2.235858 46 1 0 3.053842 -0.041932 -1.390552 47 1 0 7.265228 -0.330931 1.217549 48 1 0 5.199829 0.655142 -2.431533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454766 0.000000 3 F 8.770800 4.686084 0.000000 4 O 4.546844 4.266484 6.301529 0.000000 5 N 4.999631 3.467366 6.048853 2.944264 0.000000 6 N 2.562095 5.331897 8.686911 3.057949 4.818965 7 N 5.870983 4.596118 6.345365 2.786729 1.350920 8 N 7.096110 4.641636 5.841235 4.732282 2.188055 9 N 9.344966 12.815387 15.677371 9.421086 11.086665 10 C 3.816508 2.887769 5.669394 1.409221 2.451506 11 C 2.840307 3.105729 6.373216 2.395846 3.814069 12 C 3.594949 2.915783 6.358554 2.408902 1.444755 13 C 4.998671 2.372070 4.137866 2.423396 2.826688 14 C 3.952144 4.111344 6.391530 2.829463 4.996851 15 C 1.749079 4.155306 7.834559 2.983563 4.293341 16 C 5.234981 1.353554 3.594935 3.737628 3.330370 17 C 6.233406 3.618341 3.615886 2.750874 3.589487 18 C 2.536669 6.254119 9.944087 4.298652 5.636729 19 C 6.554515 2.338635 2.347851 4.868966 4.354243 20 C 7.394324 4.115324 2.358426 4.139859 4.557960 21 C 5.885585 3.513230 5.726679 4.165671 1.340756 22 C 1.712588 6.013069 10.143585 5.040985 5.810127 23 C 7.505722 3.595348 1.342754 4.996524 4.854612 24 C 3.975645 7.622280 11.078118 5.079036 6.600457 25 C 7.018031 5.124127 6.189245 3.984745 2.087685 26 C 4.702961 8.725853 12.393931 6.454286 7.753403 27 C 4.966330 8.024393 10.983263 4.779573 6.655722 28 C 6.077250 9.993880 13.481196 7.369839 8.773049 29 C 6.285103 9.385238 12.190452 5.950862 7.815968 30 C 6.759398 10.292781 13.391385 7.156302 8.803323 31 C 8.184019 11.678982 14.637860 8.380290 10.042740 32 H 2.797391 2.361370 6.092295 3.311264 4.052613 33 H 3.243337 3.882898 7.410322 2.565494 2.075231 34 H 3.294142 2.292192 6.380003 3.357249 2.058664 35 H 4.400100 4.959264 6.932332 2.532918 5.180366 36 H 4.821989 3.919639 5.457123 3.125376 5.120474 37 H 3.892408 4.633244 7.088915 3.854878 5.911051 38 H 5.146285 4.566045 6.340884 0.976637 2.465031 39 H 6.427173 4.495097 4.501627 2.331436 3.833154 40 H 6.972550 2.577430 2.611560 5.841609 5.043967 41 H 8.347021 5.199695 2.600990 4.761905 5.369562 42 H 5.782617 3.089321 5.744472 4.831344 2.128712 43 H 2.449631 6.824148 11.106181 6.074220 6.612996 44 H 7.959723 6.125030 6.626207 4.576983 3.128911 45 H 4.435672 8.714207 12.651164 6.960877 8.013213 46 H 4.892575 7.389025 10.045600 3.841120 5.973472 47 H 6.781093 10.861942 14.484066 8.413896 9.693456 48 H 7.108880 9.852336 12.290827 6.106383 8.110829 6 7 8 9 10 6 N 0.000000 7 N 5.114817 0.000000 8 N 6.982874 2.255186 0.000000 9 N 7.603509 10.702471 12.818891 0.000000 10 C 3.190406 2.945045 4.381156 10.306824 0.000000 11 C 2.483630 4.438780 5.824125 10.025965 1.556495 12 C 3.569962 2.419534 3.596501 10.380980 1.549744 13 C 4.630860 3.311674 4.122637 11.732646 1.531670 14 C 3.005823 5.364678 6.862936 10.072068 2.546739 15 C 1.297580 4.890909 6.463241 8.862025 2.529182 16 C 5.500487 4.152325 4.294383 12.857817 2.569992 17 C 5.440343 3.592894 4.414636 12.084913 2.544789 18 C 1.375754 5.980477 7.792097 6.859245 4.381769 19 C 6.831721 5.042447 4.740869 14.145912 3.860574 20 C 6.782775 4.580343 4.849490 13.434550 3.839893 21 C 6.063387 2.199305 1.324101 12.355430 3.505618 22 C 2.314955 6.420544 7.943486 7.767475 4.753205 23 C 7.360377 5.196748 4.982648 14.384113 4.326660 24 C 2.448878 6.705497 8.675257 5.391800 5.483571 25 C 6.428652 1.323534 1.353591 11.826271 4.038283 26 C 3.734168 7.909874 9.800715 4.831548 6.781702 27 C 2.828405 6.485482 8.622033 4.833387 5.527146 28 C 4.869725 8.770143 10.742795 3.508804 7.876146 29 C 4.212396 7.505030 9.675174 3.511015 6.820752 30 C 5.063461 8.591803 10.688014 2.592134 7.895802 31 C 6.457928 9.725637 11.839111 1.163503 9.211868 32 H 3.328026 4.925475 5.932038 10.930706 2.141472 33 H 2.996681 2.717064 4.209693 9.413173 2.165336 34 H 4.020844 3.298904 3.917643 11.044031 2.202822 35 H 2.764725 5.291338 7.048654 9.271487 2.818722 36 H 4.039937 5.460213 6.744975 11.024155 2.763264 37 H 3.252993 6.374244 7.828173 10.141401 3.497101 38 H 3.751294 1.944530 4.031597 9.612486 1.929867 39 H 5.198558 3.496847 4.748600 11.357968 2.708995 40 H 7.576115 5.867349 5.270431 15.004358 4.724072 41 H 7.518538 5.169848 5.452943 13.821446 4.711453 42 H 6.401369 3.227158 2.154161 12.968520 3.906543 43 H 3.358770 7.255307 8.683266 7.736885 5.766280 44 H 7.140138 2.102659 2.149676 12.012901 4.872461 45 H 4.092775 8.334703 10.077845 5.635250 7.083154 46 H 2.453245 5.712999 7.902547 5.654766 4.733493 47 H 5.836370 9.733756 11.648608 3.489091 8.862234 48 H 4.846440 7.629762 9.848772 3.492972 7.144386 11 12 13 14 15 11 C 0.000000 12 C 2.546981 0.000000 13 C 2.520685 2.520293 0.000000 14 C 1.529710 3.905516 3.061217 0.000000 15 C 1.502836 2.891578 3.854760 2.489396 0.000000 16 C 3.163095 3.070005 1.395386 3.828600 4.486553 17 C 3.560518 3.635454 1.395819 3.611080 4.890402 18 C 3.665093 4.402282 5.860614 4.277955 2.217164 19 C 4.445693 4.370657 2.449833 4.852400 5.828907 20 C 4.740344 4.792246 2.440195 4.674874 6.151700 21 C 4.802407 2.523720 3.399204 5.989824 5.400263 22 C 3.912995 4.503430 6.154362 4.781044 2.437253 23 C 5.074077 5.062667 2.795125 5.183752 6.521777 24 C 4.924378 5.524792 6.981556 5.318650 3.577936 25 C 5.569226 3.465592 4.004929 6.468249 6.135197 26 C 6.153398 6.680293 8.288070 6.581554 4.721739 27 C 5.200801 5.755826 6.968719 5.369216 4.115850 28 C 7.343726 7.805886 9.382006 7.654849 5.969961 29 C 6.562384 7.027994 8.234088 6.635788 5.501356 30 C 7.522196 7.960198 9.361218 7.681153 6.298459 31 C 8.895418 9.282554 10.654828 8.984467 7.708728 32 H 1.094845 2.806758 2.638366 2.154868 2.114149 33 H 2.844793 1.092473 3.455390 4.187351 2.617411 34 H 2.745434 1.088812 2.861203 4.219492 3.076238 35 H 2.163753 4.186958 3.522441 1.090982 2.739691 36 H 2.169461 4.235636 2.687349 1.093216 3.442283 37 H 2.165209 4.704656 4.008328 1.093101 2.733405 38 H 3.225374 2.417926 2.703256 3.785985 3.729020 39 H 3.745388 3.881476 2.131058 3.613903 4.907181 40 H 5.161858 5.049713 3.426925 5.637421 6.479193 41 H 5.623446 5.704806 3.426449 5.379467 7.006806 42 H 4.968042 2.862455 3.708222 6.236606 5.567657 43 H 4.949795 5.363753 7.153149 5.830696 3.498248 44 H 6.418530 4.448383 4.797237 7.181713 6.977740 45 H 6.338600 6.870065 8.570573 6.879783 4.848392 46 H 4.547446 5.137765 6.107668 4.621968 3.709275 47 H 8.284928 8.719444 10.374675 8.625777 6.867893 48 H 7.027922 7.453384 8.472934 6.972823 6.135607 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.619678 6.751248 0.000000 19 C 1.385841 2.786140 7.982860 0.000000 20 C 2.761998 1.392034 8.096271 2.428475 0.000000 21 C 3.436472 4.087607 6.838901 4.143740 4.706839 22 C 6.648106 7.243141 1.373363 8.010905 8.523717 23 C 2.370366 2.387638 8.613269 1.388673 1.387806 24 C 7.879716 7.708921 1.467711 9.231341 9.084861 25 C 4.601312 4.079096 7.277762 5.196579 4.727169 26 C 9.106275 9.076318 2.508139 10.473013 10.449132 27 C 8.050847 7.458817 2.478411 9.348356 8.833936 28 C 10.292229 10.056563 3.777414 11.648800 11.439498 29 C 9.367059 8.617425 3.758415 10.644295 9.978221 30 C 10.412419 9.854878 4.267142 11.730036 11.229718 31 C 11.751857 11.063570 5.695748 13.052555 12.425507 32 H 2.754985 3.856341 4.315393 3.988848 4.829525 33 H 4.123070 4.468535 3.610553 5.446632 5.718540 34 H 2.909118 4.161475 4.711674 4.189185 5.156312 35 H 4.551481 3.809431 4.075303 5.573282 4.968630 36 H 3.363576 2.986322 5.340070 4.150307 3.837167 37 H 4.553857 4.616641 4.324049 5.522915 5.572732 38 H 3.982326 2.866666 4.857610 5.029656 4.179121 39 H 3.355103 1.084351 6.523959 3.870439 2.149295 40 H 2.154274 3.869937 8.650755 1.083845 3.414762 41 H 3.846495 2.167054 8.857079 3.404431 1.084590 42 H 3.343652 4.587738 7.108897 3.975793 5.086046 43 H 7.566870 8.278965 2.219582 8.921418 9.548279 44 H 5.482339 4.604302 7.993172 5.957037 5.138734 45 H 9.246222 9.484479 2.740733 10.618230 10.833768 46 H 7.271007 6.485165 2.665870 8.522530 7.848674 47 H 11.234149 11.094128 4.655286 12.600453 12.476356 48 H 9.693592 8.686178 4.628066 10.912379 10.009658 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.708451 8.834741 0.000000 24 C 7.857439 2.536274 9.744522 0.000000 25 C 2.089953 7.649882 5.228144 7.996803 0.000000 26 C 8.957824 3.030404 11.058734 1.403552 9.170478 27 C 7.974298 3.767525 9.668138 1.403538 7.758117 28 C 10.003267 4.411809 12.147620 2.425081 10.003872 29 C 9.129724 4.950687 10.890591 2.425911 8.721780 30 C 10.083622 5.212404 12.074636 2.799669 9.802567 31 C 11.318238 6.617332 13.333861 4.228302 10.887436 32 H 4.796630 4.233896 4.856498 5.688961 5.923863 33 H 3.248180 3.775127 6.101243 4.627633 3.890123 34 H 2.645966 4.496733 5.139953 5.978793 4.132791 35 H 6.302651 4.871327 5.719805 4.864604 6.450049 36 H 5.959967 5.803194 4.323592 6.375791 6.414004 37 H 6.874765 4.697564 5.949374 5.371572 7.495583 38 H 3.669501 5.580017 5.076222 5.534601 3.127556 39 H 4.552051 7.206607 3.375078 7.309228 4.101850 40 H 4.634162 8.530130 2.164079 9.964335 5.931190 41 H 5.517039 9.390023 2.146676 9.745602 5.202634 42 H 1.080792 6.923302 4.798802 8.245603 3.149849 43 H 7.585046 1.081191 9.807588 2.945598 8.443655 44 H 3.135295 8.478815 5.776979 8.575320 1.081230 45 H 9.141036 2.739638 11.322606 2.164436 9.578347 46 H 7.311861 4.028046 8.746260 2.148111 6.985817 47 H 10.888695 5.077176 13.148238 3.409818 10.948899 48 H 9.428347 5.892078 11.025026 3.410985 8.790683 26 27 28 29 30 26 C 0.000000 27 C 2.417896 0.000000 28 C 1.385747 2.792128 0.000000 29 C 2.792979 1.386342 2.430724 0.000000 30 C 2.411929 2.411246 1.403315 1.402397 0.000000 31 C 3.717397 3.717364 2.451840 2.451593 1.428633 32 H 6.809982 6.134721 8.076203 7.513092 8.386410 33 H 5.731980 4.901964 6.824387 6.141432 7.002986 34 H 7.024536 6.421366 8.243257 7.734185 8.558942 35 H 6.185968 4.664606 7.124502 5.845033 6.980979 36 H 7.659697 6.343390 8.714621 7.577399 8.681496 37 H 6.508293 5.579258 7.605882 6.823404 7.746091 38 H 6.875185 5.157715 7.721297 6.233598 7.445016 39 H 8.703826 6.879691 9.574880 7.944342 9.240242 40 H 11.149521 10.188400 12.374706 11.512373 12.544071 41 H 11.132826 9.362762 12.047473 10.425154 11.728513 42 H 9.281239 8.523242 10.408718 9.736681 10.618357 43 H 2.928469 4.309943 4.259873 5.311079 5.292192 44 H 9.751754 8.185969 10.476776 9.030871 10.149180 45 H 1.085333 3.406801 2.133736 3.878176 3.390490 46 H 3.396421 1.084751 3.876783 2.149269 3.399087 47 H 2.149381 3.877333 1.085234 3.412879 2.159825 48 H 3.878294 2.150621 3.412960 1.085336 2.158814 31 32 33 34 35 31 C 0.000000 32 H 9.785239 0.000000 33 H 8.317492 3.301253 0.000000 34 H 9.921556 2.578443 1.778579 0.000000 35 H 8.220471 3.061612 4.288157 4.727274 0.000000 36 H 9.956638 2.501355 4.742785 4.520668 1.775681 37 H 9.052333 2.484224 4.905468 4.856066 1.774295 38 H 8.609781 4.033318 2.565948 3.473742 3.486453 39 H 10.379830 4.309577 4.507438 4.621490 3.490353 40 H 13.893585 4.520898 6.125771 4.662462 6.453506 41 H 12.858515 5.807688 6.569899 6.159793 5.525944 42 H 11.900868 4.725534 3.642431 2.544658 6.709838 43 H 6.626284 5.172571 4.590637 5.262194 5.934075 44 H 11.139550 6.857001 4.779992 5.184425 7.045342 45 H 4.583375 6.841800 5.947348 7.050248 6.643714 46 H 4.597798 5.563623 4.399675 5.906458 3.824618 47 H 2.673711 8.956869 7.721319 9.090766 8.139507 48 H 2.673286 8.042154 6.625503 8.258419 6.071903 36 37 38 39 40 36 H 0.000000 37 H 1.774389 0.000000 38 H 3.983439 4.821805 0.000000 39 H 3.132940 4.671487 2.395297 0.000000 40 H 4.962728 6.182091 6.006736 4.954206 0.000000 41 H 4.504786 6.274031 4.732166 2.501232 4.303135 42 H 6.193750 7.014683 4.495271 5.222120 4.229293 43 H 6.849283 5.674846 6.556881 8.261284 9.375362 44 H 7.090138 8.241275 3.646464 4.458696 6.722891 45 H 7.966774 6.706998 7.411998 9.223426 11.207289 46 H 5.518979 4.983396 4.233068 5.851270 9.413287 47 H 9.698524 8.512847 8.758112 10.637626 13.290074 48 H 7.826489 7.245354 6.316081 7.907768 11.837000 41 42 43 44 45 41 H 0.000000 42 H 5.985960 0.000000 43 H 10.432887 7.588284 0.000000 44 H 5.407986 4.166972 9.275094 0.000000 45 H 11.589632 9.343894 2.283855 10.242096 0.000000 46 H 8.333011 7.923786 4.775966 7.385015 4.298743 47 H 13.104854 11.249528 4.717192 11.431074 2.459740 48 H 10.350258 10.124674 6.330594 8.978957 4.963461 46 47 48 46 H 0.000000 47 H 4.962004 0.000000 48 H 2.484917 4.307437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866478 0.0628415 0.0601927 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.4423963805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.3881189644 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000204 -0.000116 -0.000418 Rot= 1.000000 0.000007 0.000013 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1300 815. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2245 2110. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263370 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015529 0.000004270 0.000040390 2 9 -0.000019530 -0.000008648 -0.000000690 3 9 0.000017220 -0.000001026 0.000002905 4 8 0.000030664 -0.000057221 0.000009886 5 7 -0.000026092 -0.000035136 -0.000097707 6 7 -0.000025750 0.000030048 -0.000034878 7 7 0.000033558 0.000012464 0.000033463 8 7 -0.000086281 0.000043144 0.000023930 9 7 0.000003693 0.000043780 -0.000127416 10 6 0.000049218 0.000049657 -0.000051360 11 6 -0.000014422 -0.000060754 0.000057057 12 6 0.000038673 0.000010280 0.000031834 13 6 -0.000012711 -0.000028707 0.000046588 14 6 -0.000002983 0.000002984 -0.000009362 15 6 -0.000015960 0.000003030 -0.000037963 16 6 -0.000026676 -0.000010000 -0.000017015 17 6 -0.000034924 -0.000002116 -0.000043284 18 6 0.000019180 -0.000032540 0.000018030 19 6 0.000036370 -0.000003883 0.000044756 20 6 0.000032231 0.000017830 -0.000009401 21 6 0.000020473 0.000074007 0.000014828 22 6 -0.000016109 0.000001692 -0.000020542 23 6 -0.000039982 0.000004493 -0.000004441 24 6 -0.000017163 0.000004533 0.000017123 25 6 0.000007633 -0.000053791 0.000057165 26 6 0.000024007 -0.000010554 0.000040376 27 6 0.000013771 0.000016340 -0.000078663 28 6 0.000068152 -0.000010924 0.000049998 29 6 -0.000045838 0.000002929 -0.000031086 30 6 -0.000057363 0.000039978 -0.000141080 31 6 0.000010133 -0.000084910 0.000256524 32 1 0.000021235 0.000008179 -0.000027802 33 1 -0.000008946 0.000006103 0.000022037 34 1 0.000012123 0.000011978 -0.000011158 35 1 0.000003279 -0.000007226 -0.000019398 36 1 0.000010540 0.000005925 0.000008361 37 1 -0.000007723 0.000011838 0.000005584 38 1 -0.000011921 0.000016043 0.000005570 39 1 -0.000012217 0.000000670 -0.000000817 40 1 -0.000008910 -0.000002772 0.000005117 41 1 -0.000004798 0.000002235 -0.000009636 42 1 0.000011453 -0.000004537 -0.000014366 43 1 0.000000306 -0.000010868 0.000008307 44 1 0.000003843 -0.000013692 0.000008604 45 1 0.000012304 0.000014126 -0.000022318 46 1 0.000020368 0.000005687 0.000002515 47 1 -0.000006324 -0.000005999 0.000006427 48 1 -0.000013332 0.000001059 -0.000006992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256524 RMS 0.000039406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248489 RMS 0.000025633 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.42D-07 DEPred=-1.01D-06 R= 5.36D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 5.0454D-01 3.6977D-02 Trust test= 5.36D-01 RLast= 1.23D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00212 0.00378 0.00547 0.00664 0.00872 Eigenvalues --- 0.01002 0.01174 0.01304 0.01509 0.01685 Eigenvalues --- 0.01694 0.01723 0.01792 0.01881 0.01987 Eigenvalues --- 0.02056 0.02062 0.02123 0.02131 0.02165 Eigenvalues --- 0.02167 0.02171 0.02184 0.02190 0.02198 Eigenvalues --- 0.02202 0.02219 0.02223 0.02241 0.02248 Eigenvalues --- 0.02260 0.02402 0.02444 0.02503 0.02546 Eigenvalues --- 0.02594 0.02716 0.03974 0.04698 0.04891 Eigenvalues --- 0.05316 0.05470 0.05647 0.05685 0.05943 Eigenvalues --- 0.06384 0.06972 0.07851 0.09231 0.12658 Eigenvalues --- 0.14381 0.15903 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16013 0.16037 0.16137 0.16148 0.16853 Eigenvalues --- 0.17168 0.18688 0.19991 0.21853 0.22260 Eigenvalues --- 0.22459 0.22910 0.23335 0.23628 0.24068 Eigenvalues --- 0.24158 0.24477 0.24525 0.24916 0.24991 Eigenvalues --- 0.25000 0.25118 0.25245 0.25754 0.27306 Eigenvalues --- 0.27463 0.28148 0.29136 0.29293 0.29866 Eigenvalues --- 0.30260 0.32181 0.32856 0.34217 0.34414 Eigenvalues --- 0.34451 0.34497 0.34644 0.34863 0.35282 Eigenvalues --- 0.35332 0.35346 0.35390 0.35436 0.35507 Eigenvalues --- 0.35569 0.35758 0.35882 0.35894 0.36042 Eigenvalues --- 0.37105 0.39671 0.41206 0.41571 0.42213 Eigenvalues --- 0.42784 0.43008 0.44678 0.45384 0.46142 Eigenvalues --- 0.46565 0.46830 0.47292 0.47383 0.47606 Eigenvalues --- 0.47785 0.47972 0.48884 0.50715 0.52118 Eigenvalues --- 0.52685 0.53342 0.55319 0.56366 0.60445 Eigenvalues --- 0.62734 0.65345 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.48118478D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70549 0.58536 0.03009 -0.08347 -0.18412 RFO-DIIS coefs: -0.00921 -0.01011 -0.03402 Iteration 1 RMS(Cart)= 0.00217418 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000165 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 3.30528 0.00003 -0.00024 0.00017 -0.00006 3.30522 R2 3.23632 -0.00002 0.00001 -0.00002 -0.00001 3.23631 R3 2.55785 -0.00001 -0.00010 0.00005 -0.00005 2.55780 R4 2.53744 -0.00002 0.00014 -0.00010 0.00003 2.53747 R5 2.66304 -0.00002 0.00014 -0.00012 0.00002 2.66306 R6 1.84558 0.00002 0.00006 -0.00003 0.00003 1.84560 R7 2.55287 -0.00006 0.00008 -0.00011 -0.00003 2.55284 R8 2.73019 0.00004 0.00015 -0.00010 0.00005 2.73024 R9 2.53366 0.00005 -0.00014 0.00013 -0.00001 2.53365 R10 2.45207 0.00002 0.00006 -0.00002 0.00004 2.45211 R11 2.59980 0.00004 -0.00011 0.00011 0.00000 2.59980 R12 2.50112 0.00001 0.00000 0.00000 0.00000 2.50112 R13 2.50219 -0.00001 0.00010 -0.00009 0.00002 2.50221 R14 2.55792 0.00001 -0.00009 0.00008 -0.00001 2.55791 R15 2.19870 0.00007 -0.00004 0.00005 0.00001 2.19871 R16 2.94135 0.00002 -0.00033 0.00031 -0.00001 2.94133 R17 2.92859 0.00007 -0.00008 0.00013 0.00004 2.92864 R18 2.89444 0.00007 -0.00038 0.00047 0.00010 2.89454 R19 2.89073 0.00000 -0.00007 0.00010 0.00002 2.89076 R20 2.83995 -0.00002 0.00010 -0.00008 0.00002 2.83997 R21 2.06896 -0.00003 0.00014 -0.00017 -0.00003 2.06892 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05756 -0.00002 0.00007 -0.00009 -0.00002 2.05754 R24 2.63690 0.00003 -0.00008 0.00016 0.00008 2.63698 R25 2.63772 0.00006 -0.00019 0.00019 0.00001 2.63772 R26 2.06166 0.00001 -0.00005 0.00004 -0.00000 2.06166 R27 2.06588 -0.00001 0.00005 -0.00007 -0.00001 2.06587 R28 2.06566 -0.00001 0.00003 -0.00004 -0.00001 2.06565 R29 2.61886 -0.00002 0.00005 -0.00007 -0.00002 2.61884 R30 2.63056 -0.00002 0.00009 -0.00007 0.00002 2.63058 R31 2.04913 -0.00001 0.00001 -0.00002 -0.00001 2.04912 R32 2.59528 0.00000 0.00004 -0.00003 0.00001 2.59529 R33 2.77357 0.00002 -0.00004 0.00008 0.00003 2.77361 R34 2.62421 0.00003 -0.00005 0.00007 0.00002 2.62423 R35 2.04817 0.00001 -0.00003 0.00004 0.00001 2.04818 R36 2.62257 0.00002 -0.00007 0.00005 -0.00002 2.62255 R37 2.04958 0.00001 -0.00004 0.00005 0.00001 2.04959 R38 2.04240 -0.00002 0.00003 -0.00004 -0.00001 2.04239 R39 2.04315 0.00001 -0.00003 0.00004 0.00001 2.04316 R40 2.65233 0.00005 -0.00006 0.00009 0.00004 2.65237 R41 2.65230 0.00007 -0.00019 0.00025 0.00006 2.65236 R42 2.04323 -0.00001 0.00003 -0.00004 -0.00001 2.04322 R43 2.61868 -0.00002 0.00003 -0.00006 -0.00003 2.61865 R44 2.05098 -0.00002 0.00004 -0.00005 -0.00001 2.05097 R45 2.61981 -0.00003 0.00010 -0.00012 -0.00002 2.61978 R46 2.04988 -0.00002 0.00005 -0.00007 -0.00002 2.04986 R47 2.65188 0.00004 -0.00012 0.00016 0.00004 2.65192 R48 2.05080 -0.00000 -0.00001 0.00001 0.00001 2.05080 R49 2.65015 0.00004 -0.00008 0.00009 0.00002 2.65016 R50 2.05099 0.00000 -0.00002 0.00004 0.00001 2.05100 R51 2.69973 -0.00006 0.00012 -0.00016 -0.00004 2.69969 A1 1.56211 -0.00001 0.00006 -0.00004 0.00002 1.56213 A2 1.85987 -0.00002 0.00006 -0.00018 -0.00012 1.85975 A3 2.09147 0.00003 0.00022 -0.00012 0.00009 2.09156 A4 1.91263 -0.00001 -0.00010 0.00013 0.00003 1.91267 A5 2.26690 -0.00002 -0.00007 0.00004 -0.00003 2.26687 A6 1.95536 -0.00002 0.00001 -0.00002 -0.00001 1.95535 A7 1.79117 -0.00002 0.00022 -0.00027 -0.00005 1.79112 A8 1.79085 -0.00008 0.00020 -0.00026 -0.00006 1.79079 A9 1.87918 -0.00001 -0.00011 -0.00008 -0.00018 1.87899 A10 1.90075 0.00001 0.00034 -0.00040 -0.00006 1.90069 A11 1.93580 0.00001 0.00011 -0.00005 0.00006 1.93586 A12 1.92267 -0.00001 0.00014 -0.00002 0.00011 1.92278 A13 1.90970 -0.00001 -0.00011 0.00022 0.00011 1.90981 A14 1.91548 0.00001 -0.00035 0.00032 -0.00003 1.91545 A15 1.94106 0.00001 -0.00016 0.00017 0.00001 1.94107 A16 1.94626 -0.00001 0.00017 -0.00017 0.00000 1.94627 A17 1.85772 0.00000 0.00005 0.00006 0.00010 1.85782 A18 1.92589 0.00000 0.00003 -0.00002 0.00001 1.92590 A19 1.90691 -0.00001 -0.00011 0.00003 -0.00008 1.90682 A20 1.88353 0.00000 0.00003 -0.00006 -0.00004 1.88349 A21 1.91732 0.00007 0.00016 -0.00011 0.00005 1.91737 A22 1.90175 -0.00002 0.00014 -0.00013 0.00001 1.90176 A23 1.88264 -0.00003 -0.00022 0.00011 -0.00011 1.88252 A24 1.89962 -0.00000 0.00009 0.00006 0.00014 1.89977 A25 1.95509 -0.00002 -0.00026 0.00017 -0.00009 1.95500 A26 1.90677 0.00000 0.00011 -0.00010 0.00001 1.90678 A27 2.14220 0.00004 -0.00043 0.00043 0.00001 2.14221 A28 2.10624 -0.00001 0.00026 -0.00026 0.00000 2.10624 A29 2.03469 -0.00002 0.00017 -0.00018 -0.00001 2.03468 A30 1.92305 0.00003 -0.00009 0.00018 0.00009 1.92314 A31 1.92863 -0.00001 -0.00001 -0.00003 -0.00003 1.92859 A32 1.92287 -0.00002 0.00009 -0.00012 -0.00003 1.92284 A33 1.89846 -0.00001 -0.00000 -0.00000 -0.00000 1.89845 A34 1.89643 -0.00000 -0.00002 0.00001 -0.00001 1.89642 A35 1.89373 0.00001 0.00003 -0.00004 -0.00001 1.89372 A36 1.98368 0.00001 -0.00001 0.00000 -0.00000 1.98368 A37 2.12118 -0.00002 0.00010 -0.00005 0.00005 2.12123 A38 2.17828 0.00001 -0.00010 0.00005 -0.00005 2.17823 A39 2.08184 0.00002 -0.00018 0.00025 0.00006 2.08190 A40 2.04603 -0.00003 0.00028 -0.00032 -0.00004 2.04599 A41 2.15529 0.00001 -0.00010 0.00007 -0.00002 2.15527 A42 2.13209 0.00001 -0.00009 0.00011 0.00002 2.13211 A43 2.05804 0.00000 0.00010 -0.00005 0.00005 2.05809 A44 2.09303 -0.00002 -0.00001 -0.00006 -0.00007 2.09296 A45 2.00223 0.00000 0.00001 -0.00001 0.00000 2.00223 A46 2.07475 0.00003 -0.00010 0.00015 0.00005 2.07481 A47 2.20612 -0.00003 0.00009 -0.00015 -0.00005 2.20607 A48 2.04854 0.00000 -0.00002 0.00003 0.00000 2.04855 A49 2.11123 0.00000 -0.00003 0.00004 0.00000 2.11123 A50 2.12341 -0.00001 0.00006 -0.00006 -0.00001 2.12340 A51 2.06628 -0.00000 -0.00002 -0.00001 -0.00003 2.06625 A52 2.12225 0.00000 -0.00005 0.00004 -0.00001 2.12224 A53 2.09465 0.00000 0.00007 -0.00003 0.00004 2.09469 A54 1.92657 0.00005 -0.00005 0.00006 0.00001 1.92658 A55 2.14151 -0.00003 0.00015 -0.00011 0.00004 2.14155 A56 2.21507 -0.00001 -0.00010 0.00005 -0.00005 2.21502 A57 1.92139 0.00002 -0.00007 0.00006 -0.00001 1.92138 A58 2.10915 -0.00002 -0.00002 -0.00002 -0.00004 2.10912 A59 2.25257 0.00000 0.00008 -0.00004 0.00005 2.25262 A60 2.06869 0.00000 -0.00006 0.00003 -0.00002 2.06866 A61 2.08503 -0.00000 -0.00000 -0.00001 -0.00001 2.08502 A62 2.12947 0.00000 0.00006 -0.00003 0.00003 2.12950 A63 2.12454 -0.00003 0.00017 -0.00022 -0.00005 2.12449 A64 2.08278 0.00002 -0.00007 0.00012 0.00005 2.08284 A65 2.07585 0.00001 -0.00010 0.00010 0.00000 2.07586 A66 2.00333 0.00007 -0.00026 0.00033 0.00007 2.00340 A67 2.12260 -0.00004 0.00016 -0.00022 -0.00006 2.12254 A68 2.15723 -0.00003 0.00010 -0.00011 -0.00001 2.15723 A69 2.10804 0.00000 0.00006 -0.00005 0.00000 2.10805 A70 2.09954 0.00001 -0.00003 0.00007 0.00004 2.09958 A71 2.07553 -0.00001 -0.00003 -0.00001 -0.00004 2.07549 A72 2.10852 -0.00000 0.00002 -0.00001 0.00001 2.10852 A73 2.07377 0.00001 -0.00004 0.00008 0.00004 2.07381 A74 2.10089 -0.00001 0.00002 -0.00007 -0.00004 2.10085 A75 2.08941 -0.00003 0.00009 -0.00011 -0.00003 2.08938 A76 2.10130 0.00000 0.00002 -0.00005 -0.00003 2.10127 A77 2.09246 0.00003 -0.00011 0.00017 0.00005 2.09251 A78 2.08883 -0.00002 0.00012 -0.00015 -0.00003 2.08880 A79 2.10233 -0.00000 -0.00002 -0.00000 -0.00002 2.10230 A80 2.09202 0.00002 -0.00010 0.00015 0.00005 2.09208 A81 2.09569 0.00004 -0.00018 0.00023 0.00004 2.09573 A82 2.09336 -0.00008 0.00009 -0.00014 -0.00005 2.09331 A83 2.09413 0.00003 0.00009 -0.00009 0.00001 2.09414 A84 3.13883 0.00025 0.00169 0.00125 0.00294 3.14177 A85 3.14117 0.00000 0.00011 -0.00007 0.00004 3.14121 D1 0.00524 -0.00001 0.00000 -0.00009 -0.00009 0.00515 D2 -3.12625 -0.00001 0.00022 -0.00034 -0.00012 -3.12638 D3 -0.00435 0.00000 0.00024 -0.00023 0.00001 -0.00434 D4 3.12543 0.00001 -0.00007 0.00021 0.00014 3.12556 D5 -2.85251 -0.00000 -0.00105 0.00052 -0.00053 -2.85304 D6 -0.76797 -0.00001 -0.00077 0.00023 -0.00054 -0.76851 D7 1.34176 0.00001 -0.00092 0.00034 -0.00058 1.34119 D8 3.00424 0.00000 -0.00016 0.00057 0.00040 3.00465 D9 0.01367 -0.00002 -0.00046 0.00027 -0.00019 0.01348 D10 -1.01214 -0.00002 0.00059 -0.00003 0.00056 -1.01158 D11 1.06743 0.00001 0.00088 -0.00011 0.00077 1.06821 D12 3.13551 -0.00002 0.00096 -0.00024 0.00072 3.13623 D13 1.94367 0.00001 0.00097 0.00034 0.00131 1.94498 D14 -2.25994 0.00003 0.00125 0.00027 0.00152 -2.25842 D15 -0.19187 0.00000 0.00133 0.00014 0.00147 -0.19040 D16 -0.02101 0.00002 0.00054 -0.00034 0.00020 -0.02081 D17 3.12976 0.00001 0.00023 -0.00002 0.00021 3.12996 D18 -2.99169 -0.00001 0.00017 -0.00067 -0.00049 -2.99218 D19 0.15908 -0.00002 -0.00014 -0.00034 -0.00049 0.15859 D20 -0.00453 0.00001 -0.00025 0.00040 0.00015 -0.00438 D21 3.12658 0.00001 -0.00047 0.00066 0.00018 3.12676 D22 0.00107 -0.00001 0.00045 -0.00060 -0.00015 0.00092 D23 -3.12724 -0.00001 0.00007 -0.00026 -0.00019 -3.12743 D24 -0.00230 0.00001 0.00024 -0.00011 0.00013 -0.00217 D25 3.13214 0.00001 0.00006 0.00007 0.00014 3.13228 D26 0.01810 -0.00001 -0.00036 0.00025 -0.00011 0.01799 D27 -3.13315 -0.00000 -0.00002 -0.00010 -0.00012 -3.13327 D28 -0.00975 0.00000 0.00006 -0.00008 -0.00002 -0.00977 D29 3.13916 0.00000 0.00025 -0.00027 -0.00002 3.13914 D30 -0.93602 -0.00000 -0.00106 -0.00013 -0.00119 -0.93721 D31 1.22180 0.00000 -0.00102 -0.00016 -0.00117 1.22062 D32 -3.01136 0.00000 -0.00086 -0.00029 -0.00115 -3.01252 D33 -3.00655 -0.00000 -0.00148 0.00042 -0.00107 -3.00762 D34 -0.84873 -0.00000 -0.00144 0.00039 -0.00105 -0.84978 D35 1.20129 -0.00000 -0.00128 0.00025 -0.00103 1.20026 D36 1.16938 -0.00001 -0.00106 -0.00011 -0.00117 1.16822 D37 -2.95598 -0.00000 -0.00101 -0.00014 -0.00115 -2.95713 D38 -0.90596 -0.00000 -0.00086 -0.00027 -0.00113 -0.90709 D39 1.23605 0.00002 0.00022 0.00006 0.00028 1.23632 D40 -0.84483 0.00001 -0.00010 0.00025 0.00015 -0.84469 D41 -2.95518 0.00002 -0.00012 0.00023 0.00010 -2.95507 D42 -2.98988 0.00001 0.00037 -0.00029 0.00008 -2.98980 D43 1.21243 -0.00000 0.00005 -0.00010 -0.00005 1.21238 D44 -0.89792 0.00001 0.00003 -0.00012 -0.00009 -0.89801 D45 -0.88610 0.00000 0.00009 0.00017 0.00026 -0.88584 D46 -2.96698 -0.00001 -0.00023 0.00037 0.00014 -2.96685 D47 1.20586 -0.00000 -0.00025 0.00034 0.00009 1.20595 D48 -3.05656 -0.00002 -0.00046 0.00018 -0.00028 -3.05684 D49 0.07376 -0.00002 -0.00033 -0.00008 -0.00041 0.07335 D50 1.15606 -0.00000 -0.00032 0.00017 -0.00015 1.15591 D51 -1.99680 -0.00000 -0.00019 -0.00009 -0.00028 -1.99709 D52 -0.95555 0.00000 -0.00020 -0.00014 -0.00034 -0.95589 D53 2.17477 0.00001 -0.00007 -0.00040 -0.00047 2.17430 D54 1.11558 -0.00000 -0.00025 0.00022 -0.00003 1.11555 D55 -0.98288 -0.00001 -0.00018 0.00013 -0.00006 -0.98294 D56 -3.07535 0.00000 -0.00028 0.00028 -0.00000 -3.07535 D57 -1.05381 0.00000 -0.00038 0.00034 -0.00004 -1.05384 D58 3.13092 -0.00000 -0.00031 0.00024 -0.00007 3.13085 D59 1.03845 0.00001 -0.00041 0.00040 -0.00001 1.03844 D60 -3.12198 -0.00000 -0.00036 0.00041 0.00005 -3.12193 D61 1.06274 -0.00000 -0.00029 0.00031 0.00002 1.06276 D62 -1.02973 0.00000 -0.00039 0.00047 0.00008 -1.02965 D63 1.88050 -0.00001 -0.00104 0.00013 -0.00091 1.87959 D64 -1.24982 -0.00001 -0.00080 -0.00014 -0.00095 -1.25077 D65 -2.23629 -0.00000 -0.00111 0.00021 -0.00089 -2.23719 D66 0.91657 -0.00000 -0.00087 -0.00007 -0.00093 0.91564 D67 -0.15387 -0.00000 -0.00121 0.00020 -0.00101 -0.15489 D68 2.99899 -0.00000 -0.00097 -0.00008 -0.00105 2.99794 D69 -0.00715 -0.00000 -0.00029 0.00015 -0.00014 -0.00729 D70 3.12634 -0.00000 0.00001 -0.00017 -0.00016 3.12617 D71 -3.13790 -0.00000 -0.00041 0.00040 -0.00002 -3.13792 D72 -0.00442 -0.00000 -0.00012 0.00008 -0.00004 -0.00446 D73 -3.12860 0.00000 0.00001 0.00015 0.00016 -3.12844 D74 0.01960 0.00000 0.00006 0.00010 0.00016 0.01976 D75 0.00239 0.00000 0.00013 -0.00009 0.00004 0.00243 D76 -3.13259 0.00000 0.00018 -0.00014 0.00004 -3.13255 D77 3.13659 0.00000 0.00031 -0.00033 -0.00002 3.13657 D78 -0.00261 0.00000 0.00024 -0.00027 -0.00003 -0.00264 D79 0.00295 -0.00000 0.00003 -0.00002 0.00001 0.00296 D80 -3.13625 -0.00000 -0.00005 0.00004 -0.00000 -3.13626 D81 0.00091 -0.00000 -0.00004 0.00003 -0.00001 0.00091 D82 -3.14087 -0.00000 -0.00008 0.00008 0.00000 -3.14087 D83 3.13577 0.00000 -0.00009 0.00008 -0.00001 3.13576 D84 -0.00601 0.00000 -0.00013 0.00013 -0.00000 -0.00602 D85 0.00288 0.00000 -0.00044 0.00051 0.00007 0.00295 D86 -3.12565 -0.00000 -0.00009 0.00002 -0.00007 -3.12571 D87 3.13001 0.00000 -0.00003 0.00015 0.00012 3.13014 D88 0.00149 -0.00000 0.00032 -0.00034 -0.00002 0.00147 D89 -2.96119 -0.00001 -0.00038 -0.00061 -0.00098 -2.96218 D90 0.18260 -0.00001 -0.00037 -0.00061 -0.00098 0.18161 D91 0.19539 -0.00001 -0.00080 -0.00023 -0.00103 0.19436 D92 -2.94400 -0.00001 -0.00080 -0.00023 -0.00103 -2.94503 D93 -3.14075 -0.00000 0.00009 -0.00010 -0.00001 -3.14076 D94 0.00067 0.00000 0.00007 -0.00004 0.00003 0.00070 D95 -0.00157 -0.00000 0.00017 -0.00017 0.00000 -0.00157 D96 3.13985 0.00000 0.00015 -0.00010 0.00004 3.13990 D97 3.13890 0.00000 -0.00009 0.00010 0.00001 3.13891 D98 -0.00252 -0.00000 -0.00007 0.00003 -0.00003 -0.00255 D99 -0.00251 0.00000 -0.00005 0.00005 0.00001 -0.00250 D100 3.13926 -0.00000 -0.00003 -0.00001 -0.00004 3.13922 D101 -3.13124 -0.00000 -0.00004 -0.00003 -0.00007 -3.13131 D102 0.02335 -0.00000 -0.00002 -0.00012 -0.00014 0.02321 D103 0.00816 -0.00000 -0.00005 -0.00002 -0.00007 0.00809 D104 -3.12043 -0.00000 -0.00002 -0.00011 -0.00014 -3.12057 D105 3.13304 0.00000 0.00003 0.00004 0.00006 3.13310 D106 -0.00494 0.00000 0.00001 0.00006 0.00006 -0.00488 D107 -0.00641 0.00000 0.00003 0.00003 0.00006 -0.00635 D108 3.13879 0.00000 0.00001 0.00005 0.00006 3.13885 D109 -0.00443 0.00000 0.00003 0.00001 0.00003 -0.00440 D110 -3.13957 -0.00000 0.00001 -0.00002 -0.00001 -3.13958 D111 3.12434 0.00000 0.00000 0.00010 0.00010 3.12444 D112 -0.01080 0.00000 -0.00001 0.00007 0.00006 -0.01075 D113 0.00097 -0.00000 0.00001 -0.00003 -0.00002 0.00095 D114 -3.13829 -0.00000 -0.00002 0.00001 -0.00001 -3.13830 D115 3.13890 -0.00000 0.00003 -0.00005 -0.00002 3.13888 D116 -0.00037 -0.00000 0.00000 -0.00001 -0.00001 -0.00037 D117 -0.00114 -0.00000 0.00001 -0.00000 0.00001 -0.00113 D118 -3.13990 -0.00000 0.00004 -0.00005 -0.00001 -3.13991 D119 3.13403 0.00000 0.00003 0.00003 0.00005 3.13408 D120 -0.00473 -0.00000 0.00006 -0.00002 0.00004 -0.00469 D121 0.00286 0.00000 -0.00003 0.00001 -0.00002 0.00284 D122 -3.14157 0.00000 -0.00006 0.00006 0.00000 -3.14157 D123 -3.14104 0.00000 -0.00000 -0.00003 -0.00003 -3.14107 D124 -0.00229 0.00000 -0.00003 0.00002 -0.00001 -0.00230 Item Value Threshold Converged? Maximum Force 0.000248 0.000002 NO RMS Force 0.000026 0.000001 NO Maximum Displacement 0.009316 0.000006 NO RMS Displacement 0.002174 0.000004 NO Predicted change in Energy=-6.249735D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762463 -1.632811 2.628417 2 9 0 -3.563307 -1.016543 1.751997 3 9 0 -6.953008 -0.905234 -1.481646 4 8 0 -0.769077 0.274604 -1.202601 5 7 0 -2.138223 1.986423 0.763336 6 7 0 1.556213 -1.068982 0.258540 7 7 0 -1.854142 2.696028 -0.350533 8 7 0 -3.727107 3.484616 0.627323 9 7 0 8.612196 0.930637 -1.746666 10 6 0 -1.497572 -0.216561 -0.100790 11 6 0 -0.873200 -1.582805 0.306873 12 6 0 -1.381649 0.793991 1.068451 13 6 0 -2.971339 -0.418709 -0.465922 14 6 0 -0.802935 -2.537386 -0.886396 15 6 0 0.489396 -1.406272 0.915735 16 6 0 -3.934440 -0.802572 0.468052 17 6 0 -3.416719 -0.208828 -1.772025 18 6 0 2.656025 -0.964557 1.078423 19 6 0 -5.274541 -0.972704 0.158669 20 6 0 -4.751224 -0.368484 -2.134503 21 6 0 -3.261616 2.458404 1.322648 22 6 0 2.412531 -1.233576 2.402991 23 6 0 -5.659729 -0.748000 -1.156465 24 6 0 3.942893 -0.572298 0.491625 25 6 0 -2.835798 3.583044 -0.386617 26 6 0 5.140527 -0.651265 1.219258 27 6 0 3.981245 -0.102908 -0.830572 28 6 0 6.343128 -0.264272 0.649843 29 6 0 5.178503 0.285231 -1.411807 30 6 0 6.367103 0.207568 -0.671576 31 6 0 7.604540 0.605865 -1.264067 32 1 0 -1.531151 -2.008461 1.071440 33 1 0 -0.331089 1.063797 1.198913 34 1 0 -1.765624 0.384472 2.001376 35 1 0 -0.134615 -2.136898 -1.650071 36 1 0 -1.794817 -2.676157 -1.324593 37 1 0 -0.425125 -3.512268 -0.567459 38 1 0 -0.984365 1.224278 -1.277546 39 1 0 -2.684860 0.081818 -2.517490 40 1 0 -5.989189 -1.267460 0.918358 41 1 0 -5.087186 -0.203587 -3.152483 42 1 0 -3.688425 2.036227 2.221369 43 1 0 3.096138 -1.208357 3.240265 44 1 0 -2.900056 4.325728 -1.169778 45 1 0 5.139182 -1.029357 2.236596 46 1 0 3.054909 -0.045094 -1.392015 47 1 0 7.265690 -0.329718 1.217590 48 1 0 5.201042 0.650213 -2.433691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456477 0.000000 3 F 8.772142 4.686033 0.000000 4 O 4.545386 4.266665 6.301658 0.000000 5 N 4.999136 3.467870 6.048452 2.944451 0.000000 6 N 2.562080 5.333165 8.686881 3.057307 4.820703 7 N 5.870231 4.596201 6.344047 2.786877 1.350905 8 N 7.095680 4.642430 5.841657 4.733154 2.188066 9 N 9.345101 12.816982 15.675338 9.419908 11.089919 10 C 3.816031 2.887915 5.669463 1.409232 2.451589 11 C 2.840327 3.105756 6.373537 2.395687 3.814188 12 C 3.594451 2.916316 6.358490 2.408877 1.444782 13 C 4.999025 2.372130 4.137884 2.423497 2.826627 14 C 3.952548 4.110200 6.390747 2.829915 4.996945 15 C 1.749046 4.156396 7.835040 2.982690 4.293948 16 C 5.236160 1.353528 3.594943 3.737769 3.330478 17 C 6.233553 3.618374 3.615887 2.750993 3.589114 18 C 2.536655 6.255917 9.944395 4.297664 5.638473 19 C 6.555975 2.338576 2.347858 4.869090 4.354141 20 C 7.394909 4.115339 2.358426 4.139989 4.557503 21 C 5.885260 3.514345 5.727521 4.166368 1.340749 22 C 1.712580 6.015109 10.144532 5.039596 5.810871 23 C 7.506848 3.595310 1.342772 4.996632 4.854247 24 C 3.975638 7.624233 11.078145 5.078415 6.603094 25 C 7.017339 5.124367 6.188306 3.985341 2.087630 26 C 4.702830 8.727770 12.394070 6.453375 7.755350 27 C 4.966464 8.026498 10.982965 4.779799 6.659860 28 C 6.077128 9.995905 13.481147 7.369220 8.775638 29 C 6.285197 9.387412 12.189981 5.951267 7.820471 30 C 6.759359 10.294912 13.391038 7.156224 8.807035 31 C 8.183955 11.681167 14.637382 8.380392 10.046777 32 H 2.797491 2.361507 6.093594 3.311254 4.052477 33 H 3.242072 3.883420 7.410282 2.565526 2.075259 34 H 3.294516 2.292749 6.379948 3.357178 2.058597 35 H 4.400489 4.958345 6.930789 2.533398 5.180806 36 H 4.822296 3.917561 5.455984 3.126342 5.120257 37 H 3.893115 4.632139 7.088414 3.855140 5.911118 38 H 5.144988 4.566219 6.340440 0.976651 2.465249 39 H 6.426845 4.495174 4.501592 2.331593 3.832773 40 H 6.974424 2.577366 2.611546 5.841746 5.043979 41 H 8.347447 5.199715 2.601018 4.762014 5.369001 42 H 5.782554 3.091176 5.746478 4.832130 2.128724 43 H 2.449604 6.826415 11.107369 6.072735 6.613647 44 H 7.958927 6.125074 6.624699 4.577528 3.128844 45 H 4.435465 8.715981 12.651553 6.959591 8.014116 46 H 4.892854 7.391164 10.045211 3.841998 5.978396 47 H 6.780889 10.863908 14.484076 8.413085 9.695589 48 H 7.109016 9.854536 12.290107 6.107289 8.116110 6 7 8 9 10 6 N 0.000000 7 N 5.116326 0.000000 8 N 6.984606 2.255232 0.000000 9 N 7.603040 10.705607 12.822521 0.000000 10 C 3.190822 2.944943 4.381744 10.306910 0.000000 11 C 2.483625 4.438788 5.824623 10.025325 1.556487 12 C 3.571786 2.419610 3.596558 10.383665 1.549768 13 C 4.631029 3.311047 4.123386 11.731979 1.531722 14 C 3.005440 5.364775 6.863427 10.070349 2.546748 15 C 1.297600 4.891265 6.463966 8.861681 2.529185 16 C 5.501104 4.151858 4.295152 12.857957 2.570081 17 C 5.439955 3.591723 4.415285 12.082790 2.544840 18 C 1.375755 5.981924 7.793781 6.859217 4.382056 19 C 6.832162 5.041628 4.741507 14.145475 3.860643 20 C 6.782413 4.578960 4.850039 13.432019 3.839964 21 C 6.065168 2.199314 1.324110 12.358891 3.506204 22 C 2.314960 6.420918 7.944148 7.767839 4.753120 23 C 7.360373 5.195512 4.983168 14.382420 4.326711 24 C 2.448932 6.707965 8.677895 5.391767 5.484174 25 C 6.430189 1.323536 1.353586 11.829690 4.038507 26 C 3.734270 7.911638 9.802593 4.832350 6.782025 27 C 2.828471 6.489702 8.626383 4.832509 5.528376 28 C 4.869829 8.772649 10.745432 3.509947 7.876694 29 C 4.212474 7.509749 9.680083 3.509833 6.822062 30 C 5.063532 8.595602 10.692019 2.592120 7.896759 31 C 6.457995 9.729850 11.843597 1.163507 9.212928 32 H 3.327949 4.925297 5.932399 10.930120 2.141532 33 H 2.999159 2.717471 4.209515 9.416821 2.165463 34 H 4.023010 3.298879 3.917439 11.047410 2.202770 35 H 2.764442 5.291762 7.049392 9.269617 2.818796 36 H 4.039645 5.460100 6.745283 11.022388 2.763270 37 H 3.252326 6.374330 7.828599 10.139187 3.497085 38 H 3.751418 1.944714 4.032405 9.612506 1.929807 39 H 5.197825 3.495695 4.749227 11.355093 2.709081 40 H 7.576796 5.866680 5.271047 15.004480 4.724158 41 H 7.517894 5.168294 5.453402 13.817954 4.711510 42 H 6.403221 3.227168 2.154138 12.972005 3.907341 43 H 3.358791 7.255572 8.683785 7.737679 5.766149 44 H 7.141521 2.102622 2.149664 12.016297 4.872585 45 H 4.092914 8.335366 10.078532 5.636469 7.083115 46 H 2.453318 5.718148 7.907738 5.653430 4.735161 47 H 5.836473 9.735784 11.650715 3.491187 8.862601 48 H 4.846495 7.635478 9.854719 3.490933 7.145989 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520817 2.520329 0.000000 14 C 1.529723 3.905690 3.060648 0.000000 15 C 1.502846 2.892281 3.854990 2.489421 0.000000 16 C 3.163216 3.070217 1.395429 3.827589 4.487227 17 C 3.560775 3.635308 1.395822 3.610871 4.890365 18 C 3.665099 4.404022 5.860903 4.277699 2.217174 19 C 4.445896 4.370757 2.449850 4.851355 5.829588 20 C 4.740672 4.792109 2.440221 4.674494 6.151834 21 C 4.802885 2.523720 3.400151 5.990235 5.401055 22 C 3.913016 4.504201 6.154732 4.781130 2.437253 23 C 5.074359 5.062604 2.795125 5.182981 6.522199 24 C 4.924430 5.527225 6.981912 5.318214 3.577991 25 C 5.569445 3.465630 4.004833 6.468537 6.135659 26 C 6.153464 6.682087 8.288322 6.581487 4.721777 27 C 5.200914 5.759458 6.969299 5.368256 4.115988 28 C 7.343810 7.808159 9.382328 7.654626 5.970012 29 C 6.562508 7.031792 8.234692 6.634818 5.501486 30 C 7.522286 7.963338 9.361678 7.680518 6.298529 31 C 8.895515 9.285883 10.655327 8.983779 7.708793 32 H 1.094828 2.806439 2.639116 2.154805 2.114117 33 H 2.845017 1.092471 3.455491 4.188039 2.618134 34 H 2.745531 1.088803 2.861190 4.219390 3.077417 35 H 2.163828 4.187549 3.521559 1.090981 2.739811 36 H 2.169442 4.235481 2.686558 1.093209 3.442283 37 H 2.165192 4.704786 4.007945 1.093094 2.733393 38 H 3.225284 2.417992 2.703000 3.786295 3.728571 39 H 3.745678 3.881304 2.131086 3.614186 4.906867 40 H 5.162045 5.049904 3.426956 5.636230 6.480073 41 H 5.623795 5.704600 3.426470 5.379273 7.006791 42 H 4.968720 2.862444 3.709779 6.237162 5.568632 43 H 4.949812 5.364396 7.153575 5.830816 3.498244 44 H 6.418676 4.448415 4.796893 7.181960 6.978078 45 H 6.338681 6.870983 8.570709 6.880115 4.848427 46 H 4.547616 5.142082 6.108429 4.620620 3.709497 47 H 8.284996 8.721321 10.374917 8.625733 6.867914 48 H 7.028048 7.457714 8.473637 6.971559 6.135746 16 17 18 19 20 16 C 0.000000 17 C 2.374555 0.000000 18 C 6.620652 6.750882 0.000000 19 C 1.385833 2.786142 7.983727 0.000000 20 C 2.762040 1.392043 8.096021 2.428494 0.000000 21 C 3.437585 4.088421 6.840672 4.144782 4.707667 22 C 6.649346 7.242999 1.373368 8.012247 8.523886 23 C 2.370370 2.387617 8.613559 1.388683 1.387794 24 C 7.880733 7.708445 1.467729 9.232132 9.084370 25 C 4.601206 4.078617 7.279227 5.196118 4.726366 26 C 9.107263 9.075791 2.508134 10.473863 10.448657 27 C 8.051958 7.458380 2.478489 9.349049 8.833278 28 C 10.293262 10.056001 3.777408 11.649608 11.438886 29 C 9.368186 8.616942 3.758471 10.644947 9.977430 30 C 10.413498 9.854316 4.267139 11.730738 11.228945 31 C 11.752957 11.062997 5.695725 13.053228 12.424650 32 H 2.755729 3.857375 4.315349 3.989850 4.830784 33 H 4.123303 4.468463 3.612699 5.446757 5.718452 34 H 2.909281 4.161331 4.714097 4.189271 5.156186 35 H 4.550334 3.808481 4.075137 5.571868 4.967398 36 H 3.361828 2.986381 5.339856 4.148529 3.836880 37 H 4.553024 4.616636 4.323569 5.522090 5.572624 38 H 3.982233 2.866122 4.857369 5.029419 4.178576 39 H 3.355154 1.084348 6.523078 3.870438 2.149259 40 H 2.154272 3.869944 8.652000 1.083850 3.414773 41 H 3.846542 2.167060 8.856465 3.404464 1.084594 42 H 3.345657 4.589259 7.110772 3.977959 5.087809 43 H 7.568279 8.278854 2.219616 8.923005 9.548540 44 H 5.481961 4.603460 7.994471 5.956201 5.137426 45 H 9.247151 9.483974 2.740736 10.619163 10.833439 46 H 7.272181 6.484843 2.666006 8.523192 7.848031 47 H 11.235138 11.093525 4.655255 12.601275 12.475747 48 H 9.694727 8.685710 4.628124 10.912929 10.008739 21 22 23 24 25 21 C 0.000000 22 C 6.855203 0.000000 23 C 4.709349 8.835547 0.000000 24 C 7.860070 2.536260 9.744610 0.000000 25 C 2.089910 7.650275 5.227350 7.999301 0.000000 26 C 8.959729 3.030226 11.058885 1.403571 9.172239 27 C 7.978454 3.767652 9.668026 1.403568 7.762436 28 C 10.005836 4.411652 12.147647 2.425086 10.006437 29 C 9.134305 4.950763 10.890364 2.425931 8.726717 30 C 10.087390 5.212341 12.074474 2.799647 9.806550 31 C 11.322382 6.617236 13.333617 4.228260 10.891931 32 H 4.796926 4.233923 4.857723 5.688929 5.923931 33 H 3.247804 3.775603 6.101214 4.630765 3.890254 34 H 2.645725 4.498484 5.139893 5.981800 4.132632 35 H 6.303331 4.871473 5.718353 4.864248 6.450615 36 H 5.960126 5.803250 4.322453 6.375437 6.414128 37 H 6.875108 4.697691 5.948881 5.370723 7.495832 38 H 3.670143 5.579095 5.075783 5.534936 3.128152 39 H 4.552742 7.205885 3.375031 7.308197 4.101460 40 H 4.635209 8.531951 2.164087 9.965521 5.930786 41 H 5.517762 9.389884 2.146691 9.744629 5.201666 42 H 1.080787 6.924324 4.800804 8.248238 3.149795 43 H 7.585739 1.081195 9.808586 2.945605 8.443912 44 H 3.135253 8.479040 5.775698 8.577696 1.081226 45 H 9.141838 2.739347 11.322920 2.164471 9.578925 46 H 7.316788 4.028301 8.746112 2.148153 6.991039 47 H 10.890769 5.076937 13.148291 3.409817 10.950947 48 H 9.433781 5.892193 11.024638 3.411003 8.796749 26 27 28 29 30 26 C 0.000000 27 C 2.417940 0.000000 28 C 1.385730 2.792160 0.000000 29 C 2.793022 1.386330 2.430783 0.000000 30 C 2.411916 2.411222 1.403338 1.402406 0.000000 31 C 3.717343 3.717330 2.451805 2.451589 1.428613 32 H 6.809928 6.134762 8.076152 7.513122 8.386377 33 H 5.734146 4.906754 6.827183 6.146350 7.006971 34 H 7.027047 6.425261 8.246174 7.738253 8.562548 35 H 6.186055 4.663582 7.124429 5.844031 6.980424 36 H 7.659659 6.342599 8.714457 7.576584 8.680971 37 H 6.508009 5.577550 7.605298 6.821625 7.744829 38 H 6.875026 5.159311 7.721578 6.235444 7.446138 39 H 8.702722 6.878719 9.573732 7.943323 9.239115 40 H 11.150821 10.189431 12.375966 11.513377 12.545181 41 H 11.131875 9.361509 12.046305 10.423687 11.727092 42 H 9.283169 8.527255 10.411246 9.741065 10.621995 43 H 2.928199 4.310121 4.259640 5.311198 5.292123 44 H 9.753406 8.190249 10.479293 9.035889 10.153211 45 H 1.085326 3.406853 2.133689 3.878212 3.390463 46 H 3.396468 1.084740 3.876804 2.149222 3.399044 47 H 2.149352 3.877369 1.085237 3.412952 2.159881 48 H 3.878343 2.150601 3.413037 1.085342 2.158861 31 32 33 34 35 31 C 0.000000 32 H 9.785201 0.000000 33 H 8.321669 3.300784 0.000000 34 H 9.925327 2.577962 1.778573 0.000000 35 H 8.219870 3.061606 4.289494 4.727638 0.000000 36 H 9.956066 2.501263 4.743189 4.519998 1.775671 37 H 9.050956 2.484093 4.906046 4.855969 1.774285 38 H 8.611149 4.033276 2.566197 3.473755 3.486883 39 H 10.378701 4.310537 4.507346 4.621336 3.489823 40 H 13.894667 4.521794 6.125975 4.662650 6.452037 41 H 12.856952 5.809000 6.569731 6.159615 5.524752 42 H 11.904841 4.726063 3.641805 2.544377 6.710632 43 H 6.626168 5.172598 4.590826 5.263903 5.934251 44 H 11.144182 6.857034 4.780217 5.184270 7.045841 45 H 4.583294 6.841753 5.948273 7.051992 6.644228 46 H 4.597745 5.563755 4.405397 5.910767 3.822996 47 H 2.673716 8.956783 7.723554 9.093351 8.139650 48 H 2.673348 8.042196 6.631088 8.262861 6.070526 36 37 38 39 40 36 H 0.000000 37 H 1.774370 0.000000 38 H 3.984023 4.822016 0.000000 39 H 3.133944 4.671881 2.394652 0.000000 40 H 4.960647 6.181070 6.006581 4.954210 0.000000 41 H 4.504939 6.274115 4.731525 2.501169 4.303160 42 H 6.194043 7.015161 4.495955 5.223374 4.231512 43 H 6.849366 5.675039 6.555824 8.260522 9.377521 44 H 7.090269 8.241495 3.646982 4.457960 6.722113 45 H 7.967081 6.707391 7.411200 9.222347 11.208706 46 H 5.517870 4.981147 4.235580 5.850448 9.414229 47 H 9.698519 8.512560 8.758083 10.636429 13.291378 48 H 7.825400 7.243122 6.318661 7.906803 11.837862 41 42 43 44 45 41 H 0.000000 42 H 5.987620 0.000000 43 H 10.432813 7.589187 0.000000 44 H 5.406418 4.166920 9.275177 0.000000 45 H 11.588903 9.344768 2.283292 10.242542 0.000000 46 H 8.331751 7.928492 4.776285 7.390201 4.298813 47 H 13.103702 11.251573 4.716820 11.433070 2.459656 48 H 10.348588 10.129819 6.330772 8.985247 4.963503 46 47 48 46 H 0.000000 47 H 4.962029 0.000000 48 H 2.484839 4.307538 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865902 0.0628230 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 3111.3300589222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2757857419 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000014 -0.000041 -0.000276 Rot= 1.000000 0.000016 -0.000005 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3378 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 812 242. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263423 A.U. after 7 cycles NFock= 7 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 0.000013193 -0.000004660 0.000053107 2 9 0.000002799 -0.000005124 0.000006679 3 9 0.000027324 0.000001477 0.000005270 4 8 -0.000007111 -0.000035594 0.000006020 5 7 -0.000006777 -0.000044440 -0.000069402 6 7 -0.000024967 0.000007311 -0.000022518 7 7 0.000012233 0.000001058 0.000036712 8 7 -0.000064972 0.000028972 0.000020938 9 7 0.000052246 0.000014330 -0.000023587 10 6 0.000058276 0.000055300 -0.000061738 11 6 -0.000015799 -0.000055873 0.000057233 12 6 0.000013568 -0.000001445 0.000027789 13 6 -0.000011031 -0.000028248 0.000074999 14 6 -0.000000581 0.000007927 -0.000004577 15 6 -0.000005466 0.000026741 -0.000067867 16 6 -0.000007568 0.000005582 -0.000040146 17 6 -0.000036106 -0.000003275 -0.000041404 18 6 0.000025783 -0.000016948 0.000017141 19 6 0.000029155 -0.000003759 0.000030886 20 6 0.000043387 0.000018454 -0.000006242 21 6 0.000006880 0.000070522 0.000009272 22 6 -0.000020087 -0.000000167 -0.000019684 23 6 -0.000060163 -0.000004549 0.000000176 24 6 -0.000017970 0.000006210 0.000014017 25 6 0.000014217 -0.000029075 0.000031401 26 6 0.000007580 -0.000012590 0.000036373 27 6 0.000014861 0.000004914 -0.000045704 28 6 0.000042761 -0.000004554 0.000024793 29 6 -0.000025839 0.000010996 -0.000040081 30 6 0.000012485 0.000003404 -0.000007565 31 6 -0.000089873 -0.000021338 0.000031410 32 1 0.000002382 0.000010020 -0.000021867 33 1 -0.000003546 -0.000002219 0.000014536 34 1 0.000012926 0.000006566 0.000002467 35 1 0.000005251 -0.000002387 -0.000017347 36 1 0.000009312 0.000003832 0.000006805 37 1 -0.000003822 0.000008369 0.000004772 38 1 -0.000003044 0.000003639 -0.000000008 39 1 -0.000007641 0.000001007 0.000000053 40 1 -0.000006209 -0.000001525 0.000002728 41 1 -0.000005219 0.000001555 -0.000005272 42 1 0.000010842 -0.000011936 -0.000014174 43 1 -0.000002259 -0.000010046 0.000004994 44 1 0.000002393 -0.000008371 0.000007905 45 1 0.000007558 0.000010727 -0.000020418 46 1 0.000011119 0.000003364 0.000003000 47 1 -0.000006029 -0.000004030 0.000000316 48 1 -0.000006455 -0.000000125 -0.000002192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089873 RMS 0.000026036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058182 RMS 0.000014353 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.30D-07 DEPred=-6.25D-07 R= 8.48D-01 Trust test= 8.48D-01 RLast= 6.37D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00261 0.00375 0.00576 0.00658 0.00909 Eigenvalues --- 0.01008 0.01184 0.01319 0.01513 0.01672 Eigenvalues --- 0.01696 0.01708 0.01796 0.01874 0.01986 Eigenvalues --- 0.02056 0.02062 0.02123 0.02131 0.02165 Eigenvalues --- 0.02168 0.02171 0.02180 0.02188 0.02198 Eigenvalues --- 0.02202 0.02221 0.02225 0.02242 0.02248 Eigenvalues --- 0.02260 0.02395 0.02440 0.02502 0.02551 Eigenvalues --- 0.02597 0.02724 0.03977 0.04885 0.05107 Eigenvalues --- 0.05469 0.05642 0.05682 0.05912 0.06238 Eigenvalues --- 0.06447 0.07517 0.08431 0.09177 0.12672 Eigenvalues --- 0.14699 0.15951 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16014 0.16053 0.16080 0.16205 0.16867 Eigenvalues --- 0.17281 0.18753 0.20211 0.21972 0.22334 Eigenvalues --- 0.22525 0.22842 0.23353 0.23639 0.24119 Eigenvalues --- 0.24152 0.24521 0.24845 0.24981 0.24996 Eigenvalues --- 0.25020 0.25151 0.25243 0.25868 0.27258 Eigenvalues --- 0.27410 0.28270 0.28952 0.29378 0.29584 Eigenvalues --- 0.30649 0.32323 0.33036 0.34194 0.34405 Eigenvalues --- 0.34452 0.34492 0.34562 0.34832 0.35315 Eigenvalues --- 0.35339 0.35353 0.35387 0.35437 0.35478 Eigenvalues --- 0.35556 0.35777 0.35886 0.35891 0.36063 Eigenvalues --- 0.36657 0.39737 0.41136 0.41542 0.42239 Eigenvalues --- 0.42843 0.43296 0.44600 0.45400 0.45904 Eigenvalues --- 0.46548 0.47075 0.47361 0.47570 0.47645 Eigenvalues --- 0.47699 0.47978 0.48779 0.49461 0.52007 Eigenvalues --- 0.52693 0.53108 0.55204 0.56333 0.60314 Eigenvalues --- 0.62333 0.65181 1.26181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.88384699D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15959 0.02345 0.10635 -0.18973 -0.06782 RFO-DIIS coefs: -0.02142 0.00116 -0.00175 -0.00984 Iteration 1 RMS(Cart)= 0.00204351 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30522 0.00004 -0.00010 0.00015 0.00005 3.30526 R2 3.23631 -0.00002 0.00007 -0.00010 -0.00003 3.23628 R3 2.55780 0.00001 -0.00003 0.00001 -0.00002 2.55778 R4 2.53747 -0.00003 0.00001 -0.00004 -0.00002 2.53745 R5 2.66306 -0.00002 0.00002 -0.00005 -0.00003 2.66304 R6 1.84560 0.00000 0.00004 -0.00001 0.00003 1.84563 R7 2.55284 -0.00005 0.00009 -0.00016 -0.00008 2.55276 R8 2.73024 0.00002 0.00001 0.00005 0.00006 2.73030 R9 2.53365 0.00004 -0.00007 0.00010 0.00003 2.53368 R10 2.45211 0.00000 -0.00001 0.00002 0.00001 2.45212 R11 2.59980 0.00003 -0.00006 0.00009 0.00003 2.59983 R12 2.50112 0.00001 -0.00001 0.00002 0.00001 2.50113 R13 2.50221 -0.00000 0.00004 -0.00003 0.00000 2.50221 R14 2.55791 0.00001 -0.00005 0.00005 -0.00000 2.55791 R15 2.19871 0.00006 -0.00003 0.00006 0.00003 2.19874 R16 2.94133 0.00001 -0.00007 0.00005 -0.00001 2.94132 R17 2.92864 0.00004 -0.00008 0.00019 0.00011 2.92874 R18 2.89454 0.00003 -0.00010 0.00019 0.00010 2.89463 R19 2.89076 -0.00001 0.00005 -0.00004 0.00001 2.89077 R20 2.83997 -0.00002 0.00008 -0.00010 -0.00002 2.83995 R21 2.06892 -0.00002 0.00006 -0.00011 -0.00005 2.06888 R22 2.06447 -0.00000 0.00000 -0.00001 -0.00001 2.06446 R23 2.05754 -0.00001 0.00002 -0.00003 -0.00001 2.05753 R24 2.63698 -0.00002 0.00001 0.00000 0.00002 2.63700 R25 2.63772 0.00005 -0.00008 0.00013 0.00005 2.63777 R26 2.06166 0.00001 -0.00004 0.00005 0.00001 2.06167 R27 2.06587 -0.00001 0.00001 -0.00004 -0.00003 2.06583 R28 2.06565 -0.00001 0.00000 -0.00002 -0.00002 2.06563 R29 2.61884 -0.00001 -0.00001 -0.00003 -0.00004 2.61881 R30 2.63058 -0.00002 0.00004 -0.00006 -0.00001 2.63057 R31 2.04912 -0.00000 0.00001 -0.00002 -0.00001 2.04911 R32 2.59529 0.00000 0.00000 0.00001 0.00001 2.59530 R33 2.77361 0.00001 0.00003 0.00002 0.00004 2.77365 R34 2.62423 0.00002 0.00002 0.00003 0.00005 2.62428 R35 2.04818 0.00001 -0.00000 0.00002 0.00002 2.04819 R36 2.62255 0.00003 -0.00004 0.00006 0.00002 2.62257 R37 2.04959 0.00001 -0.00001 0.00003 0.00002 2.04961 R38 2.04239 -0.00001 0.00003 -0.00006 -0.00003 2.04236 R39 2.04316 0.00000 -0.00000 0.00001 0.00001 2.04317 R40 2.65237 0.00003 -0.00003 0.00009 0.00006 2.65242 R41 2.65236 0.00004 -0.00001 0.00011 0.00010 2.65245 R42 2.04322 -0.00001 0.00003 -0.00005 -0.00002 2.04320 R43 2.61865 0.00000 -0.00004 0.00001 -0.00002 2.61863 R44 2.05097 -0.00002 0.00003 -0.00007 -0.00004 2.05093 R45 2.61978 -0.00002 0.00001 -0.00005 -0.00005 2.61974 R46 2.04986 -0.00001 0.00001 -0.00004 -0.00004 2.04983 R47 2.65192 0.00003 -0.00001 0.00007 0.00007 2.65199 R48 2.05080 -0.00000 0.00001 -0.00001 0.00000 2.05080 R49 2.65016 0.00003 -0.00004 0.00007 0.00004 2.65020 R50 2.05100 -0.00000 0.00001 -0.00000 0.00001 2.05101 R51 2.69969 -0.00004 0.00004 -0.00012 -0.00008 2.69961 A1 1.56213 -0.00001 0.00006 -0.00007 -0.00002 1.56212 A2 1.85975 -0.00000 0.00007 -0.00015 -0.00008 1.85968 A3 2.09156 0.00002 0.00013 0.00003 0.00016 2.09172 A4 1.91267 -0.00002 -0.00002 0.00001 -0.00001 1.91266 A5 2.26687 0.00000 -0.00004 0.00009 0.00005 2.26692 A6 1.95535 -0.00002 0.00009 -0.00010 -0.00002 1.95533 A7 1.79112 -0.00000 0.00018 -0.00023 -0.00004 1.79108 A8 1.79079 -0.00006 0.00030 -0.00043 -0.00013 1.79067 A9 1.87899 0.00000 -0.00008 -0.00003 -0.00011 1.87888 A10 1.90069 0.00002 0.00006 0.00012 0.00018 1.90087 A11 1.93586 0.00000 0.00007 0.00008 0.00015 1.93601 A12 1.92278 -0.00002 0.00013 -0.00016 -0.00003 1.92275 A13 1.90981 -0.00001 0.00007 -0.00018 -0.00010 1.90970 A14 1.91545 0.00001 -0.00024 0.00016 -0.00009 1.91537 A15 1.94107 0.00001 0.00002 -0.00000 0.00002 1.94109 A16 1.94627 -0.00001 0.00008 -0.00011 -0.00003 1.94623 A17 1.85782 -0.00001 0.00007 -0.00005 0.00002 1.85785 A18 1.92590 0.00000 0.00003 0.00000 0.00003 1.92593 A19 1.90682 -0.00000 -0.00008 0.00004 -0.00004 1.90678 A20 1.88349 0.00001 -0.00012 0.00012 0.00000 1.88349 A21 1.91737 0.00004 -0.00003 0.00022 0.00019 1.91756 A22 1.90176 -0.00001 0.00008 -0.00006 0.00002 1.90178 A23 1.88252 -0.00002 -0.00011 -0.00003 -0.00014 1.88238 A24 1.89977 -0.00000 0.00013 0.00001 0.00014 1.89991 A25 1.95500 -0.00001 -0.00018 0.00005 -0.00013 1.95486 A26 1.90678 -0.00000 0.00012 -0.00020 -0.00008 1.90670 A27 2.14221 0.00000 -0.00018 0.00013 -0.00005 2.14216 A28 2.10624 0.00001 0.00010 -0.00003 0.00007 2.10630 A29 2.03468 -0.00001 0.00008 -0.00010 -0.00001 2.03467 A30 1.92314 0.00002 -0.00009 0.00022 0.00013 1.92327 A31 1.92859 -0.00001 0.00003 -0.00008 -0.00006 1.92854 A32 1.92284 -0.00002 0.00005 -0.00014 -0.00009 1.92275 A33 1.89845 -0.00000 0.00002 -0.00001 0.00001 1.89846 A34 1.89642 -0.00000 -0.00002 0.00003 0.00001 1.89643 A35 1.89372 0.00001 0.00001 -0.00001 -0.00000 1.89371 A36 1.98368 0.00001 -0.00007 0.00008 0.00001 1.98369 A37 2.12123 -0.00003 0.00016 -0.00018 -0.00002 2.12121 A38 2.17823 0.00003 -0.00009 0.00010 0.00000 2.17824 A39 2.08190 -0.00001 -0.00003 0.00004 0.00000 2.08190 A40 2.04599 -0.00001 0.00010 -0.00011 -0.00001 2.04598 A41 2.15527 0.00002 -0.00007 0.00008 0.00001 2.15527 A42 2.13211 0.00000 -0.00003 0.00005 0.00001 2.13213 A43 2.05809 0.00000 -0.00002 0.00005 0.00003 2.05812 A44 2.09296 -0.00001 0.00005 -0.00010 -0.00005 2.09292 A45 2.00223 0.00000 -0.00001 0.00000 -0.00001 2.00222 A46 2.07481 0.00001 -0.00001 0.00006 0.00004 2.07485 A47 2.20607 -0.00001 0.00003 -0.00006 -0.00003 2.20603 A48 2.04855 -0.00000 0.00001 -0.00001 0.00000 2.04855 A49 2.11123 0.00000 0.00000 0.00003 0.00003 2.11126 A50 2.12340 -0.00000 -0.00001 -0.00002 -0.00003 2.12337 A51 2.06625 -0.00000 -0.00001 -0.00000 -0.00001 2.06624 A52 2.12224 0.00000 -0.00000 0.00001 0.00000 2.12224 A53 2.09469 -0.00000 0.00001 -0.00001 0.00001 2.09470 A54 1.92658 0.00004 -0.00017 0.00025 0.00008 1.92666 A55 2.14155 -0.00003 0.00016 -0.00021 -0.00005 2.14150 A56 2.21502 -0.00000 0.00001 -0.00003 -0.00003 2.21499 A57 1.92138 0.00002 -0.00007 0.00010 0.00003 1.92140 A58 2.10912 -0.00002 0.00004 -0.00012 -0.00008 2.10904 A59 2.25262 0.00000 0.00003 0.00002 0.00005 2.25267 A60 2.06866 0.00001 -0.00004 0.00004 -0.00000 2.06866 A61 2.08502 -0.00000 0.00002 -0.00002 0.00000 2.08503 A62 2.12950 -0.00001 0.00002 -0.00002 -0.00000 2.12950 A63 2.12449 -0.00001 0.00002 -0.00007 -0.00005 2.12444 A64 2.08284 0.00000 -0.00000 0.00003 0.00003 2.08287 A65 2.07586 0.00001 -0.00002 0.00004 0.00002 2.07587 A66 2.00340 0.00004 -0.00030 0.00041 0.00011 2.00351 A67 2.12254 -0.00002 0.00014 -0.00023 -0.00009 2.12245 A68 2.15723 -0.00002 0.00016 -0.00018 -0.00002 2.15721 A69 2.10805 -0.00001 0.00001 -0.00002 -0.00001 2.10804 A70 2.09958 0.00001 -0.00001 0.00007 0.00006 2.09964 A71 2.07549 -0.00000 -0.00000 -0.00005 -0.00005 2.07544 A72 2.10852 0.00000 -0.00002 0.00003 0.00001 2.10854 A73 2.07381 0.00000 -0.00002 0.00004 0.00001 2.07382 A74 2.10085 -0.00001 0.00004 -0.00007 -0.00003 2.10082 A75 2.08938 -0.00002 0.00005 -0.00010 -0.00005 2.08933 A76 2.10127 0.00000 0.00001 -0.00002 -0.00002 2.10125 A77 2.09251 0.00002 -0.00006 0.00012 0.00007 2.09258 A78 2.08880 -0.00002 0.00006 -0.00012 -0.00006 2.08874 A79 2.10230 0.00000 -0.00002 0.00001 -0.00001 2.10230 A80 2.09208 0.00002 -0.00004 0.00011 0.00007 2.09214 A81 2.09573 0.00003 -0.00008 0.00017 0.00009 2.09582 A82 2.09331 -0.00002 0.00005 -0.00009 -0.00004 2.09327 A83 2.09414 -0.00001 0.00003 -0.00008 -0.00004 2.09410 A84 3.14177 -0.00001 0.00025 -0.00045 -0.00021 3.14156 A85 3.14121 0.00000 0.00002 0.00016 0.00017 3.14138 D1 0.00515 -0.00000 0.00011 -0.00019 -0.00008 0.00507 D2 -3.12638 -0.00000 -0.00001 -0.00016 -0.00017 -3.12655 D3 -0.00434 -0.00000 0.00004 -0.00004 0.00001 -0.00433 D4 3.12556 0.00000 0.00005 0.00018 0.00023 3.12579 D5 -2.85304 -0.00000 -0.00091 0.00016 -0.00075 -2.85379 D6 -0.76851 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0.00025 0.00026 -0.00191 D25 3.13228 0.00001 0.00003 0.00024 0.00027 3.13255 D26 0.01799 -0.00001 -0.00005 -0.00036 -0.00041 0.01757 D27 -3.13327 0.00000 -0.00009 0.00004 -0.00005 -3.13332 D28 -0.00977 0.00000 0.00003 0.00006 0.00009 -0.00968 D29 3.13914 0.00000 -0.00000 0.00008 0.00008 3.13921 D30 -0.93721 0.00001 0.00002 0.00019 0.00021 -0.93700 D31 1.22062 0.00001 0.00012 0.00011 0.00024 1.22086 D32 -3.01252 0.00001 0.00006 0.00018 0.00024 -3.01228 D33 -3.00762 -0.00000 -0.00008 0.00015 0.00008 -3.00754 D34 -0.84978 -0.00000 0.00003 0.00007 0.00010 -0.84968 D35 1.20026 -0.00001 -0.00003 0.00014 0.00010 1.20036 D36 1.16822 0.00001 0.00009 0.00017 0.00027 1.16849 D37 -2.95713 0.00001 0.00020 0.00009 0.00030 -2.95684 D38 -0.90709 0.00001 0.00014 0.00016 0.00030 -0.90679 D39 1.23632 0.00001 -0.00015 0.00013 -0.00003 1.23630 D40 -0.84469 -0.00000 -0.00031 0.00006 -0.00025 -0.84493 D41 -2.95507 0.00001 -0.00043 0.00027 -0.00016 -2.95523 D42 -2.98980 0.00001 -0.00014 0.00007 -0.00007 -2.98987 D43 1.21238 0.00000 -0.00029 0.00000 -0.00029 1.21209 D44 -0.89801 0.00001 -0.00041 0.00021 -0.00020 -0.89821 D45 -0.88584 -0.00001 -0.00012 -0.00015 -0.00027 -0.88611 D46 -2.96685 -0.00002 -0.00028 -0.00022 -0.00050 -2.96734 D47 1.20595 -0.00001 -0.00040 -0.00001 -0.00041 1.20554 D48 -3.05684 -0.00001 -0.00038 -0.00012 -0.00051 -3.05735 D49 0.07335 -0.00001 -0.00043 -0.00010 -0.00053 0.07282 D50 1.15591 -0.00001 -0.00037 -0.00002 -0.00040 1.15551 D51 -1.99709 -0.00001 -0.00043 0.00000 -0.00042 -1.99751 D52 -0.95589 0.00002 -0.00043 0.00019 -0.00024 -0.95613 D53 2.17430 0.00002 -0.00048 0.00022 -0.00026 2.17404 D54 1.11555 -0.00000 -0.00017 0.00020 0.00004 1.11559 D55 -0.98294 -0.00000 -0.00015 0.00013 -0.00002 -0.98296 D56 -3.07535 0.00000 -0.00021 0.00029 0.00008 -3.07527 D57 -1.05384 0.00000 -0.00030 0.00035 0.00005 -1.05380 D58 3.13085 0.00000 -0.00029 0.00027 -0.00001 3.13083 D59 1.03844 0.00001 -0.00035 0.00043 0.00008 1.03853 D60 -3.12193 -0.00000 -0.00012 0.00017 0.00005 -3.12188 D61 1.06276 -0.00001 -0.00011 0.00010 -0.00001 1.06275 D62 -1.02965 0.00000 -0.00017 0.00025 0.00009 -1.02956 D63 1.87959 -0.00001 -0.00129 -0.00000 -0.00129 1.87829 D64 -1.25077 -0.00001 -0.00142 0.00002 -0.00140 -1.25217 D65 -2.23719 -0.00000 -0.00119 -0.00009 -0.00127 -2.23846 D66 0.91564 -0.00000 -0.00132 -0.00006 -0.00138 0.91426 D67 -0.15489 0.00000 -0.00135 0.00004 -0.00131 -0.15620 D68 2.99794 -0.00000 -0.00148 0.00007 -0.00141 2.99653 D69 -0.00729 -0.00000 -0.00021 0.00009 -0.00013 -0.00741 D70 3.12617 0.00000 -0.00006 -0.00003 -0.00009 3.12608 D71 -3.13792 -0.00000 -0.00016 0.00006 -0.00010 -3.13802 D72 -0.00446 -0.00000 -0.00001 -0.00006 -0.00007 -0.00452 D73 -3.12844 0.00000 0.00001 0.00011 0.00013 -3.12831 D74 0.01976 -0.00000 0.00005 0.00004 0.00010 0.01986 D75 0.00243 0.00000 -0.00004 0.00014 0.00010 0.00254 D76 -3.13255 0.00000 0.00000 0.00007 0.00007 -3.13248 D77 3.13657 0.00000 0.00017 -0.00014 0.00003 3.13660 D78 -0.00264 0.00000 0.00012 -0.00011 0.00001 -0.00263 D79 0.00296 -0.00000 0.00003 -0.00003 -0.00001 0.00295 D80 -3.13626 -0.00000 -0.00003 0.00000 -0.00002 -3.13628 D81 0.00091 -0.00000 0.00006 -0.00013 -0.00007 0.00084 D82 -3.14087 0.00000 -0.00003 0.00002 -0.00001 -3.14088 D83 3.13576 -0.00000 0.00002 -0.00006 -0.00004 3.13572 D84 -0.00602 0.00000 -0.00007 0.00009 0.00002 -0.00599 D85 0.00295 0.00000 -0.00018 0.00024 0.00006 0.00302 D86 -3.12571 -0.00000 -0.00018 0.00000 -0.00018 -3.12590 D87 3.13014 0.00000 0.00012 0.00002 0.00013 3.13027 D88 0.00147 -0.00000 0.00012 -0.00022 -0.00011 0.00136 D89 -2.96218 -0.00001 -0.00092 -0.00058 -0.00149 -2.96367 D90 0.18161 -0.00001 -0.00078 -0.00082 -0.00160 0.18001 D91 0.19436 -0.00001 -0.00122 -0.00034 -0.00157 0.19280 D92 -2.94503 -0.00001 -0.00109 -0.00059 -0.00168 -2.94671 D93 -3.14076 -0.00000 0.00009 -0.00014 -0.00005 -3.14081 D94 0.00070 0.00000 0.00000 0.00005 0.00005 0.00075 D95 -0.00157 -0.00000 0.00014 -0.00017 -0.00003 -0.00160 D96 3.13990 0.00000 0.00006 0.00001 0.00007 3.13996 D97 3.13891 0.00000 -0.00013 0.00022 0.00009 3.13899 D98 -0.00255 0.00000 -0.00005 0.00003 -0.00001 -0.00256 D99 -0.00250 0.00000 -0.00004 0.00007 0.00003 -0.00248 D100 3.13922 -0.00000 0.00004 -0.00011 -0.00007 3.13915 D101 -3.13131 -0.00000 0.00003 -0.00020 -0.00016 -3.13148 D102 0.02321 -0.00000 -0.00002 -0.00024 -0.00026 0.02296 D103 0.00809 0.00000 -0.00010 0.00005 -0.00006 0.00803 D104 -3.12057 -0.00000 -0.00015 0.00000 -0.00015 -3.12072 D105 3.13310 0.00000 -0.00004 0.00019 0.00015 3.13325 D106 -0.00488 0.00000 -0.00005 0.00020 0.00015 -0.00473 D107 -0.00635 -0.00000 0.00009 -0.00005 0.00004 -0.00631 D108 3.13885 -0.00000 0.00008 -0.00004 0.00004 3.13890 D109 -0.00440 0.00000 0.00006 -0.00002 0.00004 -0.00436 D110 -3.13958 0.00000 -0.00001 0.00001 -0.00001 -3.13959 D111 3.12444 0.00000 0.00010 0.00002 0.00013 3.12457 D112 -0.01075 0.00000 0.00003 0.00005 0.00009 -0.01066 D113 0.00095 0.00000 -0.00002 0.00002 -0.00000 0.00095 D114 -3.13830 -0.00000 0.00000 -0.00002 -0.00001 -3.13831 D115 3.13888 0.00000 -0.00002 0.00001 -0.00001 3.13887 D116 -0.00037 -0.00000 0.00001 -0.00003 -0.00002 -0.00039 D117 -0.00113 -0.00000 0.00001 -0.00001 0.00000 -0.00113 D118 -3.13991 0.00000 -0.00003 0.00002 -0.00000 -3.13991 D119 3.13408 -0.00000 0.00008 -0.00004 0.00004 3.13413 D120 -0.00469 0.00000 0.00005 -0.00000 0.00004 -0.00465 D121 0.00284 -0.00000 -0.00002 0.00001 -0.00002 0.00283 D122 -3.14157 -0.00000 0.00001 -0.00002 -0.00001 -3.14158 D123 -3.14107 0.00000 -0.00005 0.00004 -0.00001 -3.14108 D124 -0.00230 0.00000 -0.00002 0.00001 -0.00000 -0.00231 Item Value Threshold Converged? Maximum Force 0.000058 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.011414 0.000006 NO RMS Displacement 0.002044 0.000004 NO Predicted change in Energy=-1.894895D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761983 -1.630275 2.628082 2 9 0 -3.562747 -1.018573 1.751303 3 9 0 -6.953239 -0.906932 -1.481471 4 8 0 -0.769544 0.275737 -1.202924 5 7 0 -2.139475 1.986581 0.763939 6 7 0 1.556559 -1.068369 0.257987 7 7 0 -1.855823 2.696943 -0.349507 8 7 0 -3.728050 3.485405 0.630053 9 7 0 8.614114 0.926612 -1.746414 10 6 0 -1.497874 -0.215970 -0.101264 11 6 0 -0.872890 -1.582064 0.305942 12 6 0 -1.382507 0.794202 1.068436 13 6 0 -2.971620 -0.418799 -0.466317 14 6 0 -0.801956 -2.536150 -0.887691 15 6 0 0.489498 -1.405052 0.915110 16 6 0 -3.934297 -0.803870 0.467610 17 6 0 -3.417428 -0.208333 -1.772210 18 6 0 2.656151 -0.963557 1.078140 19 6 0 -5.274354 -0.974548 0.158427 20 6 0 -4.751926 -0.368453 -2.134487 21 6 0 -3.262172 2.458778 1.324507 22 6 0 2.412172 -1.231494 2.402842 23 6 0 -5.659994 -0.749131 -1.156481 24 6 0 3.943354 -0.572127 0.491469 25 6 0 -2.837353 3.584153 -0.384394 26 6 0 5.140457 -0.649183 1.220238 27 6 0 3.982615 -0.105644 -0.831783 28 6 0 6.343406 -0.263214 0.650892 29 6 0 5.180201 0.281465 -1.412968 30 6 0 6.368235 0.205682 -0.671597 31 6 0 7.606005 0.602907 -1.264009 32 1 0 -1.530735 -2.008381 1.070199 33 1 0 -0.332090 1.064308 1.199397 34 1 0 -1.766582 0.384083 2.001050 35 1 0 -0.133705 -2.135159 -1.651172 36 1 0 -1.793713 -2.675224 -1.326037 37 1 0 -0.423780 -3.510948 -0.568970 38 1 0 -0.985768 1.225202 -1.278002 39 1 0 -2.685931 0.083186 -2.517682 40 1 0 -5.988680 -1.270269 0.918055 41 1 0 -5.088209 -0.203088 -3.152296 42 1 0 -3.688386 2.036216 2.223312 43 1 0 3.095512 -1.205944 3.240330 44 1 0 -2.901948 4.327252 -1.167121 45 1 0 5.138444 -1.024876 2.238441 46 1 0 3.056717 -0.049269 -1.394059 47 1 0 7.265527 -0.327168 1.219525 48 1 0 5.203421 0.644173 -2.435652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454909 0.000000 3 F 8.771334 4.686014 0.000000 4 O 4.544784 4.266694 6.301934 0.000000 5 N 4.997513 3.468651 6.048686 2.944868 0.000000 6 N 2.562117 5.332895 8.687257 3.058044 4.821761 7 N 5.868881 4.596961 6.344517 2.787572 1.350865 8 N 7.093850 4.644389 5.844057 4.734399 2.188143 9 N 9.345045 12.817711 15.677199 9.421893 11.093471 10 C 3.815304 2.887884 5.669515 1.409217 2.451828 11 C 2.840330 3.105144 6.373483 2.395575 3.814345 12 C 3.592968 2.916489 6.358375 2.409067 1.444814 13 C 4.998277 2.372130 4.137885 2.423656 2.826986 14 C 3.953122 4.109659 6.391025 2.829688 4.997193 15 C 1.749070 4.155632 7.834925 2.982667 4.293895 16 C 5.235039 1.353519 3.594933 3.737900 3.331038 17 C 6.233135 3.618390 3.615871 2.751309 3.589270 18 C 2.536672 6.255467 9.944606 4.298196 5.639155 19 C 6.554887 2.338545 2.347869 4.869271 4.354583 20 C 7.394420 4.115357 2.358425 4.140309 4.557626 21 C 5.883323 3.516315 5.729353 4.167345 1.340766 22 C 1.712566 6.014108 10.144168 5.039505 5.810293 23 C 7.506073 3.595310 1.342759 4.996900 4.854502 24 C 3.975665 7.624175 11.078823 5.079493 6.604698 25 C 7.015732 5.125669 6.189825 3.986407 2.087568 26 C 4.702723 8.727213 12.394480 6.454092 7.755829 27 C 4.966652 8.027344 10.984400 4.781862 6.663611 28 C 6.077040 9.995666 13.481917 7.370289 8.776880 29 C 6.285339 9.388389 12.191692 5.953455 7.824577 30 C 6.759340 10.295322 13.392366 7.157870 8.809852 31 C 8.183894 11.681709 14.638937 8.382160 10.049951 32 H 2.797592 2.360656 6.093255 3.311146 4.052663 33 H 3.240203 3.883315 7.410294 2.566000 2.075296 34 H 3.293091 2.292602 6.379348 3.357271 2.058517 35 H 4.401043 4.958016 6.931333 2.533306 5.181179 36 H 4.822713 3.917142 5.456347 3.126060 5.120545 37 H 3.894112 4.631276 7.088540 3.854924 5.911268 38 H 5.144499 4.566403 6.340198 0.976665 2.465819 39 H 6.426737 4.495210 4.501553 2.331995 3.832827 40 H 6.973181 2.577364 2.611534 5.841923 5.044522 41 H 8.347118 5.199744 2.601036 4.762373 5.369039 42 H 5.780379 3.093593 5.748635 4.833013 2.128699 43 H 2.449543 6.825301 11.106854 6.072606 6.612853 44 H 7.957392 6.126312 6.626345 4.578559 3.128754 45 H 4.435284 8.714819 12.651500 6.959807 8.013186 46 H 4.893159 7.392574 10.047011 3.844793 5.983482 47 H 6.780723 10.863349 14.484640 8.413924 9.696137 48 H 7.109211 9.856014 12.292305 6.109965 8.121426 6 7 8 9 10 6 N 0.000000 7 N 5.117711 0.000000 8 N 6.985870 2.255315 0.000000 9 N 7.603069 10.710042 12.826692 0.000000 10 C 3.191427 2.945304 4.382772 10.308459 0.000000 11 C 2.483628 4.439107 5.825481 10.025412 1.556482 12 C 3.572689 2.419714 3.596711 10.386210 1.549825 13 C 4.631519 3.311570 4.125169 11.733628 1.531774 14 C 3.004922 5.365216 6.864743 10.069286 2.546763 15 C 1.297608 4.891437 6.464174 8.861702 2.529146 16 C 5.501218 4.152520 4.297302 12.859203 2.570098 17 C 5.440763 3.592119 4.417131 12.084981 2.544957 18 C 1.375768 5.982921 7.794361 6.859167 4.382443 19 C 6.832283 5.042241 4.743909 14.146815 3.860658 20 C 6.783126 4.579325 4.852136 13.434241 3.840065 21 C 6.066168 2.199287 1.324112 12.362211 3.507114 22 C 2.314970 6.420578 7.943189 7.767744 4.752925 23 C 7.360793 5.195993 4.985520 14.384238 4.326775 24 C 2.448992 6.710030 8.679470 5.391692 5.484993 25 C 6.431569 1.323541 1.353586 11.834430 4.039221 26 C 3.734430 7.912559 9.802732 4.832231 6.782439 27 C 2.828459 6.494185 8.630582 4.832483 5.530062 28 C 4.869964 8.774433 10.746478 3.509827 7.877413 29 C 4.212473 7.514727 9.684839 3.509866 6.823833 30 C 5.063552 8.599142 10.695132 2.592093 7.898022 31 C 6.457974 9.733833 11.847239 1.163522 9.214291 32 H 3.327867 4.925578 5.933263 10.930026 2.141528 33 H 3.000259 2.717787 4.209324 9.419731 2.165614 34 H 4.023822 3.298849 3.917294 11.049736 2.202724 35 H 2.764041 5.292375 7.050819 9.268649 2.818946 36 H 4.039237 5.460554 6.746948 11.021470 2.763244 37 H 3.251430 6.374702 7.829739 10.137152 3.497043 38 H 3.752753 1.945538 4.033522 9.615940 1.929752 39 H 5.198955 3.495967 4.750720 11.357695 2.709252 40 H 7.576747 5.867367 5.273503 15.005575 4.724182 41 H 7.518755 5.168571 5.455381 13.820506 4.711631 42 H 6.403936 3.227111 2.154112 12.974647 3.908240 43 H 3.358820 7.255011 8.682356 7.737595 5.765891 44 H 7.142965 2.102565 2.149647 12.021632 4.873227 45 H 4.093164 8.334818 10.076917 5.636281 7.083027 46 H 2.453221 5.724143 7.913533 5.653421 4.737447 47 H 5.836630 9.736844 11.650834 3.491052 8.863072 48 H 4.846451 7.641910 9.861152 3.491082 7.148186 11 12 13 14 15 11 C 0.000000 12 C 2.547106 0.000000 13 C 2.520761 2.520341 0.000000 14 C 1.529729 3.905729 3.060747 0.000000 15 C 1.502838 2.892167 3.854916 2.489443 0.000000 16 C 3.162900 3.070254 1.395438 3.827427 4.486830 17 C 3.560972 3.635278 1.395850 3.611343 4.890592 18 C 3.665102 4.404608 5.861221 4.277387 2.217179 19 C 4.445641 4.370706 2.449846 4.851320 5.829227 20 C 4.740829 4.792021 2.440249 4.675005 6.152000 21 C 4.803598 2.523792 3.401753 5.991310 5.401094 22 C 3.912994 4.503740 6.154492 4.781250 2.437241 23 C 5.074330 5.062512 2.795138 5.183263 6.522114 24 C 4.924490 5.528520 6.982674 5.317653 3.578038 25 C 5.570052 3.465707 4.006041 6.469487 6.135864 26 C 6.153580 6.682474 8.288748 6.581511 4.721849 27 C 5.200977 5.762385 6.970869 5.366806 4.116061 28 C 7.343928 7.809110 9.383074 7.654389 5.970079 29 C 6.562569 7.034871 8.236426 6.633331 5.501544 30 C 7.522334 7.965430 9.362960 7.679583 6.298544 31 C 8.895533 9.288178 10.656752 8.982712 7.708770 32 H 1.094803 2.806500 2.638901 2.154760 2.114095 33 H 2.844998 1.092467 3.455623 4.188079 2.617931 34 H 2.745507 1.088797 2.860880 4.219370 3.077363 35 H 2.163932 4.187712 3.521865 1.090989 2.739934 36 H 2.169393 4.235506 2.686641 1.093193 3.442256 37 H 2.165124 4.704740 4.007919 1.093084 2.733380 38 H 3.225269 2.418457 2.702810 3.786014 3.728858 39 H 3.746068 3.881327 2.131127 3.614852 4.907368 40 H 5.161706 5.049900 3.426972 5.636070 6.479581 41 H 5.624046 5.704507 3.426509 5.379924 7.007091 42 H 4.969435 2.862415 3.711463 6.238297 5.568522 43 H 4.949780 5.363801 7.153246 5.830974 3.498229 44 H 6.419269 4.448468 4.798018 7.182920 6.978317 45 H 6.338861 6.870281 8.570659 6.880771 4.848551 46 H 4.547667 5.146070 6.110491 4.618479 3.709585 47 H 8.285121 8.721742 10.375435 8.625790 6.867975 48 H 7.028088 7.461608 8.475818 6.969591 6.135796 16 17 18 19 20 16 C 0.000000 17 C 2.374576 0.000000 18 C 6.620593 6.751534 0.000000 19 C 1.385813 2.786147 7.983665 0.000000 20 C 2.762067 1.392037 8.096587 2.428526 0.000000 21 C 3.439607 4.089895 6.841025 4.146848 4.709272 22 C 6.648733 7.243076 1.373373 8.011623 8.523878 23 C 2.370380 2.387611 8.613813 1.388710 1.387803 24 C 7.881095 7.709585 1.467750 9.232497 9.085429 25 C 4.602602 4.079886 7.280059 5.197633 4.727738 26 C 9.107225 9.076700 2.508147 10.473853 10.449509 27 C 8.053163 7.460266 2.478573 9.350239 8.835061 28 C 10.293545 10.057252 3.777416 11.649929 11.440096 29 C 9.369558 8.619060 3.758527 10.646341 9.979486 30 C 10.414373 9.856062 4.267115 11.731656 11.230657 31 C 11.753983 11.064920 5.695659 13.054323 12.426574 32 H 2.755190 3.857339 4.315291 3.989338 4.830677 33 H 4.123287 4.468711 3.613381 5.446699 5.718613 34 H 2.908893 4.160978 4.714707 4.188747 5.155701 35 H 4.550392 3.809219 4.074934 5.572067 4.968180 36 H 3.361732 2.986817 5.339584 4.148590 3.837422 37 H 4.552637 4.617032 4.322979 5.521820 5.573058 38 H 3.982226 2.865700 4.858564 5.029334 4.178188 39 H 3.355184 1.084343 6.524066 3.870438 2.149221 40 H 2.154279 3.869958 8.651752 1.083858 3.414798 41 H 3.846579 2.167066 8.857201 3.404510 1.084605 42 H 3.347992 4.590819 7.110781 3.980421 5.089594 43 H 7.567553 8.278839 2.219652 8.922238 9.548421 44 H 5.483293 4.604713 7.995394 5.957724 5.138858 45 H 9.246584 9.484462 2.740774 10.618633 10.833873 46 H 7.273892 6.487129 2.666110 8.524851 7.850160 47 H 11.235154 11.094599 4.655248 12.601335 12.476790 48 H 9.696579 8.688265 4.628187 10.914819 10.011246 21 22 23 24 25 21 C 0.000000 22 C 6.854130 0.000000 23 C 4.711214 8.835232 0.000000 24 C 7.861294 2.536263 9.745325 0.000000 25 C 2.089804 7.649618 5.228840 8.001237 0.000000 26 C 8.959602 3.030046 11.059319 1.403602 9.172864 27 C 7.982028 3.767841 9.669509 1.403618 7.767028 28 C 10.006504 4.411518 12.148429 2.425096 10.008016 29 C 9.138278 4.950903 10.892096 2.425962 8.731947 30 C 10.089877 5.212302 12.075805 2.799600 9.810168 31 C 11.325279 6.617154 13.335153 4.228170 10.896114 32 H 4.797714 4.233912 4.857427 5.688884 5.924485 33 H 3.247396 3.774912 6.101253 4.632332 3.890291 34 H 2.645536 4.498167 5.139342 5.983020 4.132475 35 H 6.304461 4.871666 5.718886 4.863784 6.451742 36 H 5.961521 5.803306 4.322813 6.374973 6.415269 37 H 6.875999 4.697893 5.949012 5.369642 7.496657 38 H 3.671073 5.579423 5.075544 5.536936 3.129146 39 H 4.553889 7.206288 3.375007 7.309708 4.102514 40 H 4.637332 8.531144 2.164098 9.965675 5.932339 41 H 5.519213 9.390042 2.146713 9.745889 5.202964 42 H 1.080772 6.922931 4.802958 8.249011 3.149682 43 H 7.584242 1.081200 9.808135 2.945640 8.442900 44 H 3.135150 8.478453 5.777248 8.579802 1.081217 45 H 9.140103 2.739029 11.322888 2.164517 9.577879 46 H 7.321834 4.028592 8.747988 2.148191 6.997231 47 H 10.890591 5.076722 13.148861 3.409825 10.951675 48 H 9.439166 5.892387 11.026847 3.411040 8.803703 26 27 28 29 30 26 C 0.000000 27 C 2.418021 0.000000 28 C 1.385717 2.792219 0.000000 29 C 2.793109 1.386306 2.430892 0.000000 30 C 2.411903 2.411176 1.403374 1.402426 0.000000 31 C 3.717276 3.717234 2.451769 2.451538 1.428571 32 H 6.809900 6.134734 8.076108 7.513067 8.386278 33 H 5.734567 4.910311 6.828280 6.150012 7.009437 34 H 7.027410 6.427910 8.247049 7.741049 8.564468 35 H 6.186268 4.662019 7.124370 5.842467 6.979565 36 H 7.659704 6.341371 8.714284 7.575292 8.680167 37 H 6.507818 5.575077 7.604646 6.819042 7.743084 38 H 6.876420 5.162856 7.723522 6.239233 7.449061 39 H 8.704065 6.880945 9.575425 7.945800 9.241263 40 H 11.150550 10.190437 12.376020 11.514576 12.545867 41 H 11.132999 9.363446 12.047808 10.425944 11.729070 42 H 9.282564 8.530265 10.411375 9.744410 10.623887 43 H 2.927892 4.310419 4.259429 5.311449 5.292124 44 H 9.754213 8.195134 10.481132 9.041569 10.157223 45 H 1.085305 3.406935 2.133629 3.878280 3.390425 46 H 3.396531 1.084721 3.876844 2.149170 3.398986 47 H 2.149330 3.877428 1.085238 3.413068 2.159955 48 H 3.878436 2.150579 3.413162 1.085348 2.158925 31 32 33 34 35 31 C 0.000000 32 H 9.785059 0.000000 33 H 8.324339 3.300736 0.000000 34 H 9.927431 2.577981 1.778516 0.000000 35 H 8.218882 3.061637 4.289719 4.727746 0.000000 36 H 9.955134 2.501156 4.743233 4.519912 1.775671 37 H 9.048996 2.483935 4.905965 4.855861 1.774289 38 H 8.614291 4.033248 2.567233 3.474094 3.486731 39 H 10.381029 4.310686 4.507754 4.621112 3.490809 40 H 13.895527 4.521198 6.125881 4.662175 6.452108 41 H 12.859173 5.808973 6.569947 6.159136 5.525702 42 H 11.907101 4.726933 3.641117 2.544067 6.711762 43 H 6.626127 5.172576 4.589979 5.263455 5.934482 44 H 11.148867 6.857556 4.780313 5.184105 7.047002 45 H 4.583196 6.841785 5.947356 7.051305 6.645102 46 H 4.597638 5.563758 4.410224 5.914285 3.820450 47 H 2.673743 8.956730 7.724014 9.093715 8.139924 48 H 2.673362 8.042132 6.635659 8.266372 6.068361 36 37 38 39 40 36 H 0.000000 37 H 1.774346 0.000000 38 H 3.983517 4.821792 0.000000 39 H 3.134469 4.672537 2.394068 0.000000 40 H 4.960605 6.180615 6.006594 4.954219 0.000000 41 H 4.505595 6.274744 4.731070 2.501126 4.303194 42 H 6.195590 7.016091 4.496786 5.224583 4.234134 43 H 6.849453 5.675317 6.556115 8.260850 9.376548 44 H 7.091411 8.242360 3.647843 4.459011 6.723698 45 H 7.967682 6.708237 7.411760 9.223305 11.207878 46 H 5.516061 4.977736 4.240215 5.853039 9.415727 47 H 9.698612 8.512380 8.759644 10.637980 13.291138 48 H 7.823651 7.239815 6.323275 7.909696 11.839576 41 42 43 44 45 41 H 0.000000 42 H 5.989253 0.000000 43 H 10.432866 7.587306 0.000000 44 H 5.407831 4.166817 9.274234 0.000000 45 H 11.589643 9.342561 2.282572 10.241633 0.000000 46 H 8.333959 7.932908 4.776710 7.396697 4.298890 47 H 13.105076 11.250840 4.716452 11.434040 2.459567 48 H 10.351284 10.134494 6.331112 8.992844 4.963577 46 47 48 46 H 0.000000 47 H 4.962069 0.000000 48 H 2.484777 4.307680 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866161 0.0628006 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1923967098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1381331748 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000036 -0.000098 0.000037 Rot= 1.000000 0.000026 -0.000005 0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 922. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2406 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 4.76D-15 for 812 242. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263438 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000013975 -0.000014907 0.000040252 2 9 -0.000000293 -0.000005652 0.000015951 3 9 0.000019297 0.000003972 0.000004383 4 8 -0.000050320 0.000019016 0.000015366 5 7 0.000010578 -0.000018911 -0.000013520 6 7 -0.000024919 -0.000006261 -0.000008149 7 7 -0.000018968 -0.000033578 -0.000005944 8 7 -0.000005665 0.000018111 0.000027797 9 7 0.000021005 0.000013423 -0.000016200 10 6 0.000021101 0.000043963 -0.000037122 11 6 0.000001062 -0.000040684 0.000046174 12 6 -0.000004350 0.000007759 0.000013181 13 6 0.000003566 -0.000008013 0.000051695 14 6 0.000003073 0.000014549 0.000003295 15 6 0.000008372 0.000016545 -0.000071328 16 6 0.000007122 0.000017080 -0.000041589 17 6 -0.000018014 0.000001487 -0.000013919 18 6 0.000034595 0.000006193 0.000014426 19 6 0.000002795 -0.000002120 0.000004345 20 6 0.000032741 0.000011633 -0.000003711 21 6 -0.000022307 0.000002827 -0.000000896 22 6 -0.000017656 -0.000001662 -0.000015188 23 6 -0.000042039 -0.000011657 0.000013177 24 6 -0.000017310 0.000001848 -0.000002865 25 6 0.000024178 0.000003183 -0.000008349 26 6 -0.000011725 -0.000005071 0.000008043 27 6 0.000003675 -0.000010112 0.000004852 28 6 0.000028627 0.000006320 -0.000008035 29 6 -0.000005361 0.000008108 -0.000016896 30 6 -0.000000000 0.000002954 -0.000000134 31 6 -0.000026019 -0.000019188 0.000018008 32 1 0.000001977 0.000006898 -0.000011988 33 1 0.000000646 -0.000000332 -0.000000697 34 1 0.000014643 -0.000000285 0.000006114 35 1 0.000000581 -0.000001441 -0.000006831 36 1 0.000000007 0.000002310 -0.000000074 37 1 -0.000000637 0.000000390 0.000001833 38 1 0.000018842 -0.000012575 0.000008170 39 1 -0.000002396 0.000001597 -0.000002898 40 1 -0.000000671 -0.000000222 0.000000403 41 1 -0.000003281 0.000000878 0.000002117 42 1 0.000004236 -0.000016636 -0.000005545 43 1 -0.000003502 -0.000006357 0.000000385 44 1 0.000000141 0.000000962 0.000004585 45 1 0.000003704 0.000004576 -0.000010730 46 1 -0.000001933 0.000000647 0.000001665 47 1 -0.000003672 -0.000000558 -0.000007108 48 1 0.000000496 -0.000001010 0.000003498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071328 RMS 0.000016912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064354 RMS 0.000009683 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.53D-07 DEPred=-1.89D-07 R= 8.08D-01 Trust test= 8.08D-01 RLast= 6.19D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00210 0.00370 0.00575 0.00660 0.00895 Eigenvalues --- 0.01008 0.01161 0.01320 0.01515 0.01676 Eigenvalues --- 0.01705 0.01726 0.01797 0.01904 0.01996 Eigenvalues --- 0.02055 0.02062 0.02123 0.02131 0.02165 Eigenvalues --- 0.02168 0.02173 0.02176 0.02190 0.02198 Eigenvalues --- 0.02202 0.02221 0.02224 0.02241 0.02248 Eigenvalues --- 0.02260 0.02414 0.02480 0.02502 0.02547 Eigenvalues --- 0.02728 0.03013 0.03984 0.04901 0.05133 Eigenvalues --- 0.05482 0.05637 0.05680 0.05902 0.06222 Eigenvalues --- 0.06622 0.07789 0.08231 0.09206 0.12711 Eigenvalues --- 0.14729 0.15921 0.15979 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16007 0.16019 0.16091 0.16236 0.16947 Eigenvalues --- 0.17274 0.18853 0.20402 0.21975 0.22335 Eigenvalues --- 0.22619 0.23214 0.23552 0.23656 0.24036 Eigenvalues --- 0.24188 0.24635 0.24786 0.24921 0.24996 Eigenvalues --- 0.25003 0.25162 0.25728 0.25949 0.27180 Eigenvalues --- 0.27475 0.28348 0.29289 0.29352 0.30487 Eigenvalues --- 0.32163 0.32930 0.33265 0.34218 0.34424 Eigenvalues --- 0.34452 0.34491 0.34554 0.34800 0.35282 Eigenvalues --- 0.35342 0.35350 0.35397 0.35440 0.35488 Eigenvalues --- 0.35564 0.35828 0.35888 0.35894 0.36138 Eigenvalues --- 0.36598 0.40680 0.41121 0.41540 0.42271 Eigenvalues --- 0.42847 0.43107 0.44686 0.45279 0.46081 Eigenvalues --- 0.46529 0.46862 0.47364 0.47564 0.47700 Eigenvalues --- 0.47914 0.48326 0.49182 0.49897 0.51995 Eigenvalues --- 0.52738 0.53515 0.55168 0.56220 0.60361 Eigenvalues --- 0.62385 0.65282 1.25841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.58715090D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15479 0.26706 -0.24506 -0.19532 -0.09417 RFO-DIIS coefs: 0.02257 0.05305 0.01145 0.00636 0.01928 Iteration 1 RMS(Cart)= 0.00076192 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00003 0.00011 0.00002 0.00013 3.30539 R2 3.23628 -0.00001 0.00007 -0.00009 -0.00003 3.23625 R3 2.55778 0.00001 0.00007 -0.00004 0.00003 2.55781 R4 2.53745 -0.00002 -0.00011 0.00005 -0.00006 2.53739 R5 2.66304 -0.00003 -0.00012 0.00003 -0.00008 2.66295 R6 1.84563 -0.00002 0.00000 -0.00002 -0.00002 1.84561 R7 2.55276 -0.00001 -0.00003 -0.00002 -0.00005 2.55272 R8 2.73030 -0.00002 -0.00006 0.00002 -0.00004 2.73026 R9 2.53368 0.00001 0.00008 -0.00005 0.00003 2.53371 R10 2.45212 -0.00001 -0.00007 0.00004 -0.00002 2.45210 R11 2.59983 0.00003 0.00001 0.00004 0.00005 2.59987 R12 2.50113 -0.00000 0.00001 -0.00001 -0.00000 2.50113 R13 2.50221 0.00001 -0.00008 0.00008 -0.00000 2.50220 R14 2.55791 0.00002 -0.00001 0.00004 0.00003 2.55794 R15 2.19874 0.00003 -0.00000 0.00003 0.00002 2.19876 R16 2.94132 0.00002 0.00013 -0.00005 0.00008 2.94140 R17 2.92874 -0.00003 0.00003 -0.00006 -0.00003 2.92871 R18 2.89463 -0.00001 0.00016 -0.00015 0.00001 2.89464 R19 2.89077 -0.00001 0.00006 -0.00009 -0.00003 2.89074 R20 2.83995 -0.00001 -0.00002 -0.00001 -0.00003 2.83992 R21 2.06888 -0.00001 -0.00003 -0.00001 -0.00004 2.06884 R22 2.06446 0.00000 0.00000 -0.00001 -0.00000 2.06446 R23 2.05753 -0.00000 -0.00002 0.00002 -0.00000 2.05752 R24 2.63700 -0.00002 0.00004 -0.00008 -0.00004 2.63695 R25 2.63777 0.00002 0.00005 -0.00001 0.00005 2.63782 R26 2.06167 0.00000 0.00000 0.00001 0.00001 2.06168 R27 2.06583 -0.00000 -0.00003 0.00001 -0.00001 2.06582 R28 2.06563 0.00000 -0.00002 0.00001 -0.00001 2.06562 R29 2.61881 0.00000 -0.00005 0.00003 -0.00001 2.61879 R30 2.63057 -0.00002 -0.00003 -0.00001 -0.00004 2.63053 R31 2.04911 0.00000 -0.00000 0.00001 0.00000 2.04911 R32 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Maximum Force 0.000064 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.004774 0.000006 NO RMS Displacement 0.000762 0.000004 NO Predicted change in Energy=-7.573312D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.630210 2.627808 2 9 0 -3.562554 -1.018770 1.751262 3 9 0 -6.953274 -0.907264 -1.481268 4 8 0 -0.769793 0.276227 -1.203083 5 7 0 -2.139947 1.986436 0.763994 6 7 0 1.556710 -1.068299 0.257737 7 7 0 -1.856778 2.696743 -0.349580 8 7 0 -3.728296 3.485623 0.631064 9 7 0 8.614516 0.925881 -1.746312 10 6 0 -1.497884 -0.215713 -0.101427 11 6 0 -0.872787 -1.581874 0.305542 12 6 0 -1.382582 0.794308 1.068386 13 6 0 -2.971656 -0.418671 -0.466323 14 6 0 -0.801759 -2.535662 -0.888305 15 6 0 0.489569 -1.404899 0.914749 16 6 0 -3.934222 -0.803927 0.467609 17 6 0 -3.417600 -0.208159 -1.772189 18 6 0 2.656221 -0.963461 1.078039 19 6 0 -5.274273 -0.974773 0.158519 20 6 0 -4.752088 -0.368394 -2.134379 21 6 0 -3.262354 2.458740 1.325092 22 6 0 2.412050 -1.231350 2.402715 23 6 0 -5.660066 -0.749295 -1.156345 24 6 0 3.943511 -0.572130 0.491496 25 6 0 -2.838059 3.584253 -0.383820 26 6 0 5.140394 -0.648144 1.220761 27 6 0 3.983103 -0.106925 -0.832210 28 6 0 6.343446 -0.262413 0.651450 29 6 0 5.180770 0.279950 -1.413368 30 6 0 6.368570 0.205189 -0.671498 31 6 0 7.606433 0.602127 -1.263852 32 1 0 -1.530650 -2.008386 1.069646 33 1 0 -0.332225 1.064727 1.199170 34 1 0 -1.766320 0.384018 2.001060 35 1 0 -0.133402 -2.134583 -1.651655 36 1 0 -1.793485 -2.674573 -1.326756 37 1 0 -0.423696 -3.510541 -0.569706 38 1 0 -0.986008 1.225701 -1.277934 39 1 0 -2.686195 0.083492 -2.517702 40 1 0 -5.988514 -1.270673 0.918161 41 1 0 -5.088474 -0.203008 -3.152156 42 1 0 -3.688223 2.036033 2.223984 43 1 0 3.095286 -1.205913 3.240291 44 1 0 -2.902858 4.327431 -1.166451 45 1 0 5.138151 -1.022774 2.239337 46 1 0 3.057372 -0.051365 -1.394829 47 1 0 7.265389 -0.325558 1.220451 48 1 0 5.204251 0.641647 -2.436400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454535 0.000000 3 F 8.771015 4.686008 0.000000 4 O 4.544914 4.266695 6.301863 0.000000 5 N 4.997450 3.468396 6.048374 2.944746 0.000000 6 N 2.562175 5.332910 8.687341 3.058490 4.822133 7 N 5.868962 4.596547 6.343805 2.787275 1.350839 8 N 7.093687 4.644553 5.844646 4.734666 2.188170 9 N 9.345078 12.817789 15.677587 9.422441 11.094362 10 C 3.815238 2.887943 5.669522 1.409173 2.451665 11 C 2.840314 3.105163 6.373390 2.395641 3.814277 12 C 3.592880 2.916478 6.358356 2.409044 1.444793 13 C 4.998073 2.372122 4.137889 2.423613 2.826652 14 C 3.953207 4.109777 6.390964 2.829633 4.997020 15 C 1.749139 4.155544 7.834823 2.982849 4.293976 16 C 5.234744 1.353536 3.594923 3.737855 3.330675 17 C 6.232995 3.618399 3.615850 2.751253 3.588993 18 C 2.536706 6.255353 9.944627 4.298595 5.639481 19 C 6.554546 2.338535 2.347873 4.869220 4.354235 20 C 7.394214 4.115360 2.358422 4.140232 4.557310 21 C 5.883112 3.516364 5.729619 4.167480 1.340783 22 C 1.712551 6.013773 10.143946 5.039711 5.810355 23 C 7.505808 3.595324 1.342727 4.996864 4.854190 24 C 3.975697 7.624140 11.078991 5.080014 6.605223 25 C 7.015701 5.125552 6.189759 3.986471 2.087548 26 C 4.702728 8.726975 12.394551 6.454440 7.755837 27 C 4.966732 8.027622 10.984815 4.782716 6.664965 28 C 6.077070 9.995523 13.482102 7.370725 8.777126 29 C 6.285414 9.388677 12.192174 5.954278 7.825975 30 C 6.759373 10.295390 13.392714 7.158481 8.810694 31 C 8.183906 11.681802 14.639351 8.382784 10.050890 32 H 2.797599 2.360630 6.092986 3.311142 4.052564 33 H 3.240486 3.883399 7.410249 2.565934 2.075279 34 H 3.292674 2.292742 6.379538 3.357264 2.058562 35 H 4.401104 4.958222 6.931522 2.533419 5.181156 36 H 4.822773 3.917332 5.456251 3.125774 5.120184 37 H 3.894267 4.631225 7.088256 3.854940 5.911094 38 H 5.144525 4.566428 6.340280 0.976653 2.465717 39 H 6.426682 4.495224 4.501528 2.331945 3.832638 40 H 6.972799 2.577362 2.611530 5.841885 5.044204 41 H 8.346944 5.199751 2.601023 4.762305 5.368771 42 H 5.779948 3.093716 5.749126 4.833109 2.128659 43 H 2.449483 6.824885 11.106569 6.072821 6.612927 44 H 7.957397 6.126182 6.626236 4.578598 3.128723 45 H 4.435276 8.714384 12.651435 6.959990 8.012658 46 H 4.893226 7.393049 10.047541 3.845943 5.985422 47 H 6.780741 10.863086 14.484752 8.414262 9.696082 48 H 7.109306 9.856488 12.292958 6.110957 8.123313 6 7 8 9 10 6 N 0.000000 7 N 5.118229 0.000000 8 N 6.986334 2.255344 0.000000 9 N 7.602999 10.711433 12.827673 0.000000 10 C 3.191621 2.944959 4.383055 10.308711 0.000000 11 C 2.483646 4.438917 5.825755 10.025361 1.556523 12 C 3.572939 2.419659 3.596777 10.386617 1.549806 13 C 4.631670 3.310949 4.125564 11.733949 1.531778 14 C 3.004819 5.364825 6.865055 10.068996 2.546749 15 C 1.297595 4.891558 6.464369 8.861633 2.529179 16 C 5.501297 4.151898 4.297600 12.859413 2.570124 17 C 5.440974 3.591440 4.417713 12.085468 2.544959 18 C 1.375794 5.983506 7.794626 6.859144 4.382562 19 C 6.832343 5.041573 4.744310 14.147060 3.860680 20 C 6.783289 4.578580 4.852759 13.434725 3.840058 21 C 6.066516 2.199276 1.324110 12.362977 3.507279 22 C 2.314977 6.420898 7.943075 7.767796 4.752876 23 C 7.360926 5.195290 4.986090 14.384643 4.326814 24 C 2.449010 6.710908 8.679947 5.391670 5.485196 25 C 6.432093 1.323541 1.353603 11.835742 4.039252 26 C 3.734533 7.912942 9.802522 4.832246 6.782471 27 C 2.828358 6.495975 8.632106 4.832417 5.530560 28 C 4.870041 8.775097 10.746543 3.509853 7.877529 29 C 4.212384 7.516622 9.686460 3.509799 6.824316 30 C 5.063521 8.600454 10.696010 2.592083 7.898306 31 C 6.457919 9.735280 11.848264 1.163535 9.214591 32 H 3.327875 4.925322 5.933476 10.929956 2.141532 33 H 3.000694 2.717786 4.209131 9.420154 2.165604 34 H 4.023795 3.298847 3.917422 11.049804 2.202768 35 H 2.763914 5.292177 7.051297 9.268304 2.819057 36 H 4.039126 5.459846 6.747190 11.021151 2.763115 37 H 3.251341 6.374367 7.829977 10.136840 3.497006 38 H 3.753149 1.945263 4.033816 9.616617 1.929731 39 H 5.199223 3.495392 4.751337 11.358289 2.709242 40 H 7.576774 5.866753 5.273837 15.005757 4.724220 41 H 7.518946 5.167866 5.456082 13.821096 4.711628 42 H 6.404086 3.227067 2.154138 12.975094 3.908386 43 H 3.358836 7.255400 8.682157 7.737742 5.765829 44 H 7.143525 2.102547 2.149663 12.023172 4.873232 45 H 4.093352 8.334646 10.076015 5.636290 7.082901 46 H 2.452981 5.726562 7.915796 5.653352 4.738171 47 H 5.836737 9.737209 11.650476 3.491121 8.863091 48 H 4.846323 7.644368 9.863465 3.490977 7.148831 11 12 13 14 15 11 C 0.000000 12 C 2.547167 0.000000 13 C 2.520727 2.520278 0.000000 14 C 1.529714 3.905726 3.060747 0.000000 15 C 1.502820 2.892242 3.854877 2.489408 0.000000 16 C 3.162887 3.070204 1.395416 3.827498 4.486762 17 C 3.560917 3.635259 1.395876 3.611253 4.890582 18 C 3.665117 4.404744 5.861300 4.277376 2.217185 19 C 4.445589 4.370670 2.449841 4.851350 5.829130 20 C 4.740751 4.791988 2.440262 4.674917 6.151950 21 C 4.803756 2.523841 3.401935 5.991469 5.401204 22 C 3.912947 4.503660 6.154357 4.781276 2.437231 23 C 5.074282 5.062509 2.795173 5.183252 6.522059 24 C 4.924519 5.528763 6.982872 5.317602 3.578039 25 C 5.570133 3.465705 4.006002 6.469496 6.136043 26 C 6.153684 6.682298 8.288803 6.581797 4.721916 27 C 5.200925 5.763251 6.971350 5.366266 4.115991 28 C 7.344021 7.809097 9.383227 7.654571 5.970132 29 C 6.562514 7.035713 8.236929 6.632798 5.501473 30 C 7.522330 7.965840 9.363285 7.679380 6.298509 31 C 8.895507 9.288631 10.657113 8.982452 7.708711 32 H 1.094784 2.806603 2.638730 2.154733 2.114113 33 H 2.845220 1.092466 3.455565 4.188175 2.618261 34 H 2.745526 1.088795 2.860965 4.219400 3.077228 35 H 2.163977 4.187777 3.522080 1.090994 2.739883 36 H 2.169348 4.235408 2.686546 1.093187 3.442201 37 H 2.165063 4.704735 4.007798 1.093081 2.733384 38 H 3.225319 2.418385 2.702863 3.785975 3.728972 39 H 3.746011 3.881326 2.131153 3.614693 4.907393 40 H 5.161667 5.049883 3.426972 5.636129 6.479474 41 H 5.623962 5.704493 3.426533 5.379797 7.007054 42 H 4.969542 2.862388 3.711710 6.238462 5.568487 43 H 4.949718 5.363708 7.153078 5.830994 3.498215 44 H 6.419333 4.448448 4.797957 7.182898 6.978507 45 H 6.339049 6.869707 8.570560 6.881388 4.848698 46 H 4.547513 5.147406 6.111155 4.617487 3.709423 47 H 8.285246 8.721504 10.375498 8.626140 6.868054 48 H 7.027992 7.462788 8.476492 6.968790 6.135697 16 17 18 19 20 16 C 0.000000 17 C 2.374560 0.000000 18 C 6.620575 6.751710 0.000000 19 C 1.385807 2.786138 7.983631 0.000000 20 C 2.762052 1.392018 8.096713 2.428529 0.000000 21 C 3.439721 4.090184 6.841200 4.147013 4.709558 22 C 6.648496 7.243036 1.373371 8.011354 8.523777 23 C 2.370390 2.387623 8.613882 1.388721 1.387825 24 C 7.881179 7.709909 1.467750 9.232580 9.085712 25 C 4.602459 4.079929 7.280512 5.197498 4.727725 26 C 9.107149 9.076927 2.508169 10.473792 10.449709 27 C 8.053532 7.460845 2.478573 9.350599 8.835585 28 C 10.293566 10.057584 3.777443 11.649971 11.440408 29 C 9.369949 8.619685 3.758528 10.646740 9.980074 30 C 10.414576 9.856546 4.267102 11.731880 11.231119 31 C 11.754220 11.065455 5.695624 13.054591 12.427098 32 H 2.755055 3.857127 4.315301 3.989137 4.830426 33 H 4.123280 4.468641 3.613728 5.446683 5.718529 34 H 2.909035 4.161107 4.714502 4.188914 5.155850 35 H 4.550622 3.809409 4.074893 5.572292 4.968370 36 H 3.361818 2.986530 5.339553 4.148644 3.837193 37 H 4.552535 4.616834 4.323027 5.521641 5.572814 38 H 3.982245 2.865813 4.858895 5.029383 4.178277 39 H 3.355170 1.084345 6.524329 3.870430 2.149198 40 H 2.154289 3.869951 8.651669 1.083860 3.414800 41 H 3.846569 2.167061 8.857377 3.404514 1.084610 42 H 3.348244 4.591191 7.110705 3.980785 5.090029 43 H 7.567255 8.278778 2.219661 8.921898 9.548287 44 H 5.483128 4.604721 7.995913 5.957560 5.138804 45 H 9.246344 9.484557 2.740823 10.618412 10.833948 46 H 7.274436 6.487854 2.666068 8.525367 7.850803 47 H 11.235075 11.094861 4.655281 12.601281 12.477038 48 H 9.697146 8.689054 4.628187 10.915396 10.011997 21 22 23 24 25 21 C 0.000000 22 C 6.853969 0.000000 23 C 4.711479 8.835063 0.000000 24 C 7.861650 2.536277 9.745535 0.000000 25 C 2.089781 7.649736 5.228781 8.001962 0.000000 26 C 8.959340 3.030017 11.059421 1.403615 9.172981 27 C 7.983309 3.767927 9.669974 1.403631 7.768790 28 C 10.006490 4.411535 12.148640 2.425118 10.008429 29 C 9.139618 4.950992 10.892618 2.425975 8.733843 30 C 10.090567 5.212339 12.076183 2.799587 9.811363 31 C 11.326084 6.617172 13.335588 4.228135 10.897475 32 H 4.797840 4.233880 4.857203 5.688895 5.924483 33 H 3.247273 3.775120 6.101231 4.632712 3.890125 34 H 2.645661 4.497723 5.139539 5.982907 4.132528 35 H 6.304758 4.871660 5.719123 4.863700 6.451950 36 H 5.961609 5.803307 4.322752 6.374906 6.415074 37 H 6.876085 4.698026 5.948797 5.369628 7.496653 38 H 3.671223 5.579522 5.075649 5.537439 3.129266 39 H 4.554210 7.206345 3.375016 7.310138 4.102663 40 H 4.637463 8.530821 2.164091 9.965697 5.932185 41 H 5.519543 9.389991 2.146720 9.746240 5.203017 42 H 1.080765 6.922504 4.803419 8.249085 3.149667 43 H 7.584013 1.081200 9.807910 2.945682 8.443013 44 H 3.135128 8.478634 5.777148 8.580633 1.081214 45 H 9.139216 2.738946 11.322850 2.164531 9.577348 46 H 7.323765 4.028665 8.748583 2.148175 6.999712 47 H 10.890208 5.076722 13.148996 3.409846 10.951711 48 H 9.441083 5.892498 11.027540 3.411055 8.806291 26 27 28 29 30 26 C 0.000000 27 C 2.418043 0.000000 28 C 1.385726 2.792247 0.000000 29 C 2.793139 1.386298 2.430935 0.000000 30 C 2.411895 2.411161 1.403380 1.402437 0.000000 31 C 3.717235 3.717203 2.451724 2.451529 1.428548 32 H 6.809987 6.134662 8.076181 7.512989 8.386249 33 H 5.734453 4.911346 6.828314 6.150962 7.009911 34 H 7.026871 6.428399 8.246673 7.741525 8.564519 35 H 6.186534 4.661384 7.124526 5.841847 6.979318 36 H 7.659956 6.340849 8.714440 7.574757 8.679950 37 H 6.508317 5.574351 7.604983 6.818330 7.742861 38 H 6.876595 5.163973 7.723852 6.240347 7.449766 39 H 8.704418 6.881619 9.575886 7.946527 9.241864 40 H 11.150412 10.190743 12.375982 11.514919 12.546023 41 H 11.133296 9.364020 12.048225 10.426600 11.729626 42 H 9.282012 8.531227 10.411056 9.745419 10.624259 43 H 2.927810 4.310598 4.259440 5.311645 5.292229 44 H 9.754437 8.197054 10.481678 9.043678 10.158604 45 H 1.085287 3.406951 2.133604 3.878293 3.390395 46 H 3.396533 1.084714 3.876864 2.149170 3.398979 47 H 2.149341 3.877450 1.085232 3.413104 2.159964 48 H 3.878462 2.150579 3.413196 1.085344 2.158938 31 32 33 34 35 31 C 0.000000 32 H 9.785003 0.000000 33 H 8.324829 3.301064 0.000000 34 H 9.927524 2.578113 1.778489 0.000000 35 H 8.218578 3.061651 4.289792 4.727801 0.000000 36 H 9.954858 2.501126 4.743201 4.519964 1.775676 37 H 9.048694 2.483806 4.906156 4.855828 1.774301 38 H 8.615050 4.033247 2.566980 3.474064 3.486848 39 H 10.381682 4.310488 4.507675 4.621223 3.490938 40 H 13.895724 4.521030 6.125901 4.662359 6.452335 41 H 12.859805 5.808710 6.569862 6.159297 5.525868 42 H 11.907575 4.727044 3.640934 2.544123 6.712031 43 H 6.626218 5.172518 4.590187 5.262964 5.934475 44 H 11.150452 6.857526 4.780121 5.184145 7.047193 45 H 4.583127 6.841967 5.946816 7.050359 6.645691 46 H 4.597626 5.563589 4.411786 5.915203 3.819267 47 H 2.673700 8.956839 7.723800 9.093108 8.140250 48 H 2.673371 8.042010 6.636937 8.267181 6.067439 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983283 4.821801 0.000000 39 H 3.134040 4.672329 2.394223 0.000000 40 H 4.960731 6.180449 6.006645 4.954213 0.000000 41 H 4.505294 6.274470 4.731188 2.501111 4.303192 42 H 6.195772 7.016147 4.496891 5.224946 4.234479 43 H 6.849450 5.675440 6.556223 8.260906 9.376135 44 H 7.091154 8.242339 3.647941 4.459130 6.723514 45 H 7.968252 6.709236 7.411623 9.223537 11.207570 46 H 5.515131 4.976401 4.241873 5.853853 9.416193 47 H 9.698935 8.512979 8.759787 10.638380 13.290996 48 H 7.822847 7.238715 6.324750 7.910580 11.840102 41 42 43 44 45 41 H 0.000000 42 H 5.989731 0.000000 43 H 10.432790 7.586771 0.000000 44 H 5.407847 4.166816 9.274428 0.000000 45 H 11.589826 9.341382 2.282268 10.241187 0.000000 46 H 8.334627 7.934488 4.776898 7.399348 4.298888 47 H 13.105443 11.250147 4.716412 11.434197 2.459549 48 H 10.352097 10.136054 6.331353 8.995721 4.963586 46 47 48 46 H 0.000000 47 H 4.962084 0.000000 48 H 2.484798 4.307707 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866327 0.0627947 0.0601829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1749102859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1206477210 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000031 -0.000071 0.000021 Rot= 1.000000 -0.000009 -0.000003 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2807 2544. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 4.75D-15 for 1465 487. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263446 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007903 -0.000000163 0.000012725 2 9 -0.000000796 0.000000052 0.000009361 3 9 -0.000001652 0.000002206 0.000000725 4 8 -0.000015406 0.000003459 0.000003688 5 7 -0.000025305 -0.000007323 0.000000097 6 7 -0.000018820 0.000005120 0.000004572 7 7 -0.000002285 0.000013378 0.000017295 8 7 0.000003431 -0.000005367 0.000001481 9 7 0.000001255 -0.000005466 -0.000001638 10 6 0.000002606 0.000008472 -0.000011777 11 6 0.000006574 -0.000014461 0.000016267 12 6 -0.000004320 -0.000005636 -0.000004237 13 6 -0.000002866 -0.000006095 0.000016300 14 6 0.000002511 0.000006182 0.000004315 15 6 0.000004411 0.000000289 -0.000039242 16 6 0.000012318 0.000005179 -0.000019545 17 6 -0.000003351 0.000002806 0.000001781 18 6 0.000025320 0.000009423 0.000009475 19 6 -0.000015689 -0.000000137 -0.000010477 20 6 0.000008434 0.000002474 -0.000001205 21 6 0.000015622 0.000004164 0.000020469 22 6 -0.000007102 -0.000009550 -0.000009784 23 6 -0.000002821 -0.000005463 0.000019343 24 6 -0.000009220 -0.000005171 -0.000007794 25 6 0.000009808 0.000001384 -0.000021317 26 6 -0.000010707 0.000003209 -0.000007170 27 6 0.000001794 -0.000008817 0.000018264 28 6 0.000004235 0.000003655 -0.000016241 29 6 0.000004691 0.000003027 -0.000005482 30 6 -0.000000654 -0.000008728 0.000007087 31 6 0.000001709 0.000015842 -0.000009118 32 1 0.000000246 0.000003860 -0.000000737 33 1 0.000004233 0.000000391 0.000000270 34 1 0.000005649 -0.000000238 0.000002514 35 1 -0.000002206 -0.000000173 -0.000000997 36 1 -0.000002440 -0.000000630 -0.000004354 37 1 0.000001263 -0.000003872 -0.000003479 38 1 0.000006239 -0.000002202 0.000004898 39 1 -0.000001785 0.000002667 0.000000041 40 1 0.000002643 -0.000000008 0.000001494 41 1 -0.000001051 0.000001378 0.000004439 42 1 0.000000613 -0.000009436 0.000002801 43 1 -0.000000335 -0.000004223 -0.000001586 44 1 -0.000002198 0.000002747 0.000003579 45 1 0.000001554 0.000000484 -0.000001015 46 1 -0.000004324 0.000001505 -0.000002087 47 1 -0.000001075 -0.000000295 -0.000005753 48 1 0.000001344 0.000000101 0.000001753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039242 RMS 0.000008633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016874 RMS 0.000004607 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -8.20D-08 DEPred=-7.57D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.00D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00229 0.00364 0.00529 0.00658 0.00852 Eigenvalues --- 0.01010 0.01077 0.01331 0.01515 0.01632 Eigenvalues --- 0.01706 0.01755 0.01812 0.01841 0.01994 Eigenvalues --- 0.02053 0.02063 0.02123 0.02130 0.02165 Eigenvalues --- 0.02168 0.02172 0.02179 0.02192 0.02197 Eigenvalues --- 0.02202 0.02221 0.02224 0.02243 0.02250 Eigenvalues --- 0.02261 0.02424 0.02492 0.02502 0.02536 Eigenvalues --- 0.02738 0.03527 0.03993 0.04909 0.05125 Eigenvalues --- 0.05509 0.05651 0.05681 0.05897 0.06321 Eigenvalues --- 0.06795 0.07815 0.08581 0.09202 0.12711 Eigenvalues --- 0.14721 0.15711 0.15959 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16004 Eigenvalues --- 0.16010 0.16053 0.16136 0.16193 0.16958 Eigenvalues --- 0.17397 0.19015 0.20391 0.21979 0.22287 Eigenvalues --- 0.22646 0.22728 0.23496 0.23895 0.24178 Eigenvalues --- 0.24463 0.24653 0.24767 0.24945 0.24996 Eigenvalues --- 0.25004 0.25148 0.25478 0.25974 0.27325 Eigenvalues --- 0.27582 0.28309 0.29342 0.29573 0.30721 Eigenvalues --- 0.32125 0.32879 0.33426 0.34210 0.34394 Eigenvalues --- 0.34452 0.34512 0.34579 0.34826 0.35291 Eigenvalues --- 0.35340 0.35345 0.35406 0.35449 0.35502 Eigenvalues --- 0.35581 0.35842 0.35891 0.35920 0.36108 Eigenvalues --- 0.36736 0.41130 0.41389 0.41561 0.42285 Eigenvalues --- 0.42850 0.43117 0.44546 0.45286 0.46161 Eigenvalues --- 0.46549 0.46836 0.47383 0.47516 0.47744 Eigenvalues --- 0.47971 0.48377 0.49048 0.51088 0.52097 Eigenvalues --- 0.52690 0.53191 0.55326 0.56395 0.60825 Eigenvalues --- 0.63008 0.65849 1.25942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.62651122D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.51716 -0.16617 -0.39096 -0.07427 0.02270 RFO-DIIS coefs: 0.08526 0.00628 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00057212 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30539 0.00001 0.00010 0.00000 0.00010 3.30550 R2 3.23625 -0.00001 -0.00006 0.00004 -0.00002 3.23623 R3 2.55781 0.00001 0.00001 0.00003 0.00003 2.55785 R4 2.53739 0.00000 -0.00003 -0.00001 -0.00004 2.53735 R5 2.66295 -0.00001 -0.00004 -0.00003 -0.00007 2.66288 R6 1.84561 -0.00000 -0.00001 -0.00000 -0.00001 1.84559 R7 2.55272 0.00000 -0.00007 0.00006 -0.00002 2.55270 R8 2.73026 0.00000 0.00001 -0.00002 -0.00001 2.73025 R9 2.53371 -0.00001 0.00004 -0.00003 0.00000 2.53371 R10 2.45210 -0.00001 0.00001 -0.00004 -0.00003 2.45207 R11 2.59987 0.00002 0.00006 -0.00001 0.00005 2.59992 R12 2.50113 -0.00001 0.00000 -0.00002 -0.00001 2.50112 R13 2.50220 0.00001 0.00001 -0.00000 0.00000 2.50221 R14 2.55794 0.00001 0.00004 -0.00001 0.00003 2.55797 R15 2.19876 -0.00000 0.00004 -0.00003 0.00001 2.19877 R16 2.94140 0.00001 0.00005 0.00003 0.00008 2.94148 R17 2.92871 -0.00000 0.00005 -0.00006 -0.00001 2.92870 R18 2.89464 0.00000 0.00005 -0.00002 0.00003 2.89467 R19 2.89074 0.00000 -0.00003 0.00003 -0.00000 2.89074 R20 2.83992 -0.00001 -0.00004 0.00001 -0.00003 2.83989 R21 2.06884 -0.00000 -0.00006 0.00003 -0.00002 2.06882 R22 2.06446 0.00000 -0.00001 0.00002 0.00001 2.06447 R23 2.05752 -0.00000 -0.00001 0.00000 -0.00001 2.05751 R24 2.63695 -0.00001 -0.00003 -0.00000 -0.00003 2.63693 R25 2.63782 0.00000 0.00007 -0.00004 0.00003 2.63785 R26 2.06168 -0.00000 0.00002 -0.00002 0.00000 2.06168 R27 2.06582 0.00000 -0.00002 0.00002 -0.00000 2.06582 R28 2.06562 0.00000 -0.00001 0.00001 0.00000 2.06563 R29 2.61879 0.00001 -0.00001 0.00002 0.00001 2.61880 R30 2.63053 -0.00000 -0.00003 0.00001 -0.00003 2.63050 R31 2.04911 0.00000 -0.00001 0.00001 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00001 -0.00001 2.59529 R33 2.77365 -0.00001 0.00000 -0.00002 -0.00001 2.77363 R34 2.62430 -0.00001 0.00002 -0.00003 -0.00001 2.62429 R35 2.04820 -0.00000 0.00001 -0.00001 -0.00000 2.04820 R36 2.62261 0.00001 0.00004 -0.00001 0.00003 2.62264 R37 2.04961 -0.00000 0.00001 -0.00001 0.00000 2.04962 R38 2.04235 0.00000 -0.00003 0.00003 0.00000 2.04235 R39 2.04317 -0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65245 -0.00001 0.00005 -0.00005 0.00000 2.65245 R41 2.65248 -0.00001 0.00005 -0.00005 -0.00000 2.65248 R42 2.04320 0.00000 -0.00002 0.00002 0.00000 2.04320 R43 2.61864 0.00001 0.00002 0.00000 0.00002 2.61866 R44 2.05090 0.00000 -0.00004 0.00003 -0.00001 2.05088 R45 2.61972 0.00001 -0.00002 0.00002 0.00000 2.61973 R46 2.04981 0.00000 -0.00002 0.00002 -0.00000 2.04981 R47 2.65200 -0.00001 0.00003 -0.00004 -0.00001 2.65199 R48 2.05079 -0.00000 -0.00001 0.00000 -0.00001 2.05078 R49 2.65022 -0.00000 0.00004 -0.00003 0.00000 2.65023 R50 2.05100 -0.00000 -0.00001 -0.00000 -0.00001 2.05099 R51 2.69957 0.00001 -0.00007 0.00006 -0.00001 2.69956 A1 1.56208 0.00000 -0.00004 0.00002 -0.00002 1.56206 A2 1.85971 0.00000 -0.00003 0.00005 0.00002 1.85974 A3 2.09170 -0.00001 0.00001 -0.00002 -0.00000 2.09169 A4 1.91265 0.00000 -0.00000 0.00001 0.00001 1.91266 A5 2.26701 0.00000 0.00007 0.00000 0.00007 2.26708 A6 1.95532 0.00000 -0.00005 0.00006 0.00002 1.95534 A7 1.79108 0.00001 -0.00006 0.00008 0.00003 1.79111 A8 1.79063 0.00001 -0.00015 0.00018 0.00003 1.79065 A9 1.87896 0.00000 0.00004 -0.00003 0.00001 1.87897 A10 1.90090 -0.00000 0.00009 -0.00010 -0.00001 1.90089 A11 1.93600 -0.00000 0.00003 -0.00005 -0.00002 1.93597 A12 1.92279 -0.00001 -0.00004 0.00004 -0.00001 1.92279 A13 1.90962 0.00000 -0.00011 0.00011 0.00000 1.90962 A14 1.91531 0.00000 -0.00001 0.00003 0.00003 1.91534 A15 1.94104 0.00000 -0.00002 0.00001 -0.00001 1.94103 A16 1.94625 -0.00001 -0.00002 -0.00003 -0.00005 1.94620 A17 1.85782 0.00000 -0.00003 0.00003 -0.00000 1.85782 A18 1.92592 0.00000 0.00000 -0.00001 -0.00001 1.92591 A19 1.90678 0.00000 -0.00000 0.00003 0.00003 1.90681 A20 1.88356 0.00000 0.00007 -0.00003 0.00004 1.88360 A21 1.91741 0.00001 0.00000 -0.00001 -0.00001 1.91740 A22 1.90178 -0.00000 -0.00002 -0.00001 -0.00003 1.90175 A23 1.88247 0.00000 0.00003 0.00002 0.00005 1.88252 A24 1.89992 -0.00000 0.00002 -0.00003 -0.00001 1.89991 A25 1.95495 -0.00000 0.00006 -0.00002 0.00004 1.95499 A26 1.90666 -0.00000 -0.00009 0.00005 -0.00004 1.90662 A27 2.14222 0.00002 0.00004 0.00006 0.00010 2.14232 A28 2.10627 -0.00001 -0.00000 -0.00006 -0.00007 2.10621 A29 2.03464 -0.00001 -0.00004 0.00000 -0.00004 2.03461 A30 1.92334 0.00000 0.00013 -0.00010 0.00003 1.92337 A31 1.92850 0.00000 -0.00005 0.00005 -0.00000 1.92849 A32 1.92268 0.00000 -0.00008 0.00007 -0.00001 1.92267 A33 1.89847 -0.00000 -0.00001 -0.00000 -0.00001 1.89846 A34 1.89645 -0.00000 0.00001 -0.00002 -0.00000 1.89645 A35 1.89372 -0.00000 -0.00001 0.00000 -0.00001 1.89371 A36 1.98370 -0.00000 0.00003 -0.00004 -0.00001 1.98368 A37 2.12113 -0.00001 -0.00011 0.00005 -0.00006 2.12107 A38 2.17831 0.00001 0.00008 -0.00000 0.00007 2.17838 A39 2.08190 0.00000 -0.00001 0.00002 0.00001 2.08191 A40 2.04596 -0.00001 -0.00003 -0.00001 -0.00004 2.04591 A41 2.15531 0.00000 0.00004 -0.00001 0.00003 2.15534 A42 2.13214 0.00000 0.00002 -0.00000 0.00002 2.13215 A43 2.05812 0.00000 0.00004 -0.00005 -0.00001 2.05811 A44 2.09291 -0.00000 -0.00006 0.00005 -0.00001 2.09290 A45 2.00220 -0.00000 -0.00001 -0.00002 -0.00003 2.00218 A46 2.07484 -0.00000 0.00002 -0.00003 -0.00001 2.07483 A47 2.20606 0.00001 -0.00002 0.00005 0.00004 2.20609 A48 2.04856 -0.00000 -0.00000 0.00001 0.00001 2.04857 A49 2.11129 -0.00000 0.00002 -0.00001 0.00001 2.11130 A50 2.12334 0.00000 -0.00001 -0.00000 -0.00002 2.12332 A51 2.06626 0.00000 0.00000 0.00002 0.00002 2.06627 A52 2.12226 -0.00000 0.00000 0.00001 0.00001 2.12226 A53 2.09467 -0.00000 -0.00000 -0.00002 -0.00002 2.09465 A54 1.92668 -0.00001 0.00009 -0.00011 -0.00002 1.92665 A55 2.14141 -0.00000 -0.00011 0.00006 -0.00005 2.14137 A56 2.21505 0.00001 0.00003 0.00005 0.00008 2.21513 A57 1.92146 0.00000 0.00006 -0.00002 0.00004 1.92150 A58 2.10897 -0.00000 -0.00008 0.00003 -0.00005 2.10892 A59 2.25269 0.00000 0.00003 -0.00002 0.00001 2.25270 A60 2.06869 0.00000 0.00002 0.00001 0.00003 2.06872 A61 2.08503 -0.00000 -0.00001 0.00001 0.00000 2.08504 A62 2.12946 -0.00000 -0.00002 -0.00002 -0.00003 2.12943 A63 2.12446 0.00001 -0.00002 0.00004 0.00002 2.12448 A64 2.08285 -0.00000 0.00001 -0.00001 -0.00000 2.08285 A65 2.07587 -0.00001 0.00001 -0.00002 -0.00002 2.07586 A66 2.00353 -0.00001 0.00013 -0.00017 -0.00004 2.00349 A67 2.12242 0.00001 -0.00008 0.00010 0.00002 2.12244 A68 2.15722 0.00001 -0.00005 0.00007 0.00002 2.15723 A69 2.10804 0.00000 -0.00000 0.00001 0.00001 2.10805 A70 2.09967 -0.00000 0.00004 -0.00002 0.00002 2.09968 A71 2.07541 -0.00000 -0.00004 0.00002 -0.00002 2.07538 A72 2.10855 0.00000 0.00002 -0.00001 0.00002 2.10856 A73 2.07379 -0.00000 0.00001 -0.00004 -0.00003 2.07376 A74 2.10084 -0.00000 -0.00003 0.00004 0.00001 2.10086 A75 2.08930 0.00000 -0.00005 0.00005 -0.00000 2.08930 A76 2.10127 -0.00000 -0.00001 0.00001 0.00001 2.10127 A77 2.09260 -0.00000 0.00006 -0.00006 -0.00000 2.09259 A78 2.08872 0.00000 -0.00006 0.00005 -0.00001 2.08871 A79 2.10231 0.00000 0.00001 0.00001 0.00002 2.10233 A80 2.09215 -0.00000 0.00005 -0.00006 -0.00001 2.09215 A81 2.09586 -0.00001 0.00008 -0.00008 0.00000 2.09586 A82 2.09322 0.00000 -0.00006 0.00004 -0.00002 2.09321 A83 2.09410 0.00000 -0.00003 0.00004 0.00001 2.09411 A84 3.14174 -0.00001 0.00024 -0.00025 -0.00001 3.14172 A85 3.14112 0.00001 -0.00007 0.00055 0.00048 3.14160 D1 0.00520 -0.00000 0.00001 -0.00011 -0.00010 0.00510 D2 -3.12648 -0.00000 -0.00004 0.00006 0.00002 -3.12647 D3 -0.00444 0.00000 -0.00005 0.00015 0.00010 -0.00434 D4 3.12589 0.00000 0.00011 0.00005 0.00016 3.12605 D5 -2.85369 0.00001 0.00004 0.00018 0.00022 -2.85347 D6 -0.76904 0.00000 0.00006 0.00015 0.00021 -0.76883 D7 1.34070 0.00000 0.00013 0.00010 0.00023 1.34093 D8 3.00603 -0.00000 0.00044 -0.00015 0.00030 3.00633 D9 0.01325 -0.00001 -0.00005 -0.00015 -0.00020 0.01305 D10 -1.01126 -0.00000 -0.00017 0.00006 -0.00011 -1.01136 D11 1.06875 -0.00000 -0.00015 0.00001 -0.00014 1.06861 D12 3.13661 -0.00001 -0.00026 0.00008 -0.00018 3.13643 D13 1.94726 0.00000 0.00043 0.00007 0.00050 1.94777 D14 -2.25592 0.00000 0.00045 0.00002 0.00047 -2.25545 D15 -0.18805 -0.00000 0.00035 0.00008 0.00043 -0.18762 D16 -0.02051 0.00001 0.00007 0.00013 0.00020 -0.02031 D17 3.12998 -0.00000 -0.00004 -0.00001 -0.00006 3.12992 D18 -2.99370 0.00000 -0.00048 0.00013 -0.00036 -2.99406 D19 0.15678 -0.00000 -0.00060 -0.00002 -0.00061 0.15617 D20 -0.00437 0.00000 0.00004 0.00003 0.00007 -0.00430 D21 3.12693 -0.00000 0.00009 -0.00014 -0.00005 3.12688 D22 0.00084 0.00000 -0.00008 0.00009 0.00000 0.00084 D23 -3.12763 -0.00000 -0.00006 -0.00002 -0.00008 -3.12772 D24 -0.00208 0.00000 0.00001 0.00013 0.00015 -0.00194 D25 3.13248 0.00000 0.00006 0.00002 0.00007 3.13255 D26 0.01775 -0.00000 -0.00006 -0.00004 -0.00010 0.01765 D27 -3.13320 0.00000 0.00006 0.00011 0.00017 -3.13303 D28 -0.00967 -0.00000 0.00003 -0.00006 -0.00003 -0.00971 D29 3.13911 0.00000 -0.00001 0.00006 0.00004 3.13915 D30 -0.93682 0.00000 0.00015 0.00002 0.00017 -0.93665 D31 1.22101 -0.00000 0.00013 -0.00001 0.00012 1.22113 D32 -3.01206 -0.00000 0.00018 -0.00004 0.00014 -3.01192 D33 -3.00747 0.00000 0.00004 0.00014 0.00018 -3.00729 D34 -0.84964 0.00000 0.00002 0.00011 0.00013 -0.84951 D35 1.20048 0.00000 0.00007 0.00008 0.00015 1.20063 D36 1.16865 -0.00000 0.00014 0.00001 0.00015 1.16880 D37 -2.95670 -0.00000 0.00012 -0.00002 0.00010 -2.95660 D38 -0.90659 -0.00000 0.00018 -0.00006 0.00012 -0.90647 D39 1.23639 -0.00000 0.00001 -0.00003 -0.00002 1.23637 D40 -0.84476 -0.00000 0.00002 0.00000 0.00002 -0.84474 D41 -2.95508 0.00000 0.00008 -0.00002 0.00006 -2.95502 D42 -2.98964 -0.00000 0.00009 -0.00011 -0.00002 -2.98966 D43 1.21240 -0.00000 0.00010 -0.00007 0.00003 1.21243 D44 -0.89792 -0.00000 0.00016 -0.00010 0.00006 -0.89785 D45 -0.88599 0.00000 -0.00007 0.00007 -0.00000 -0.88600 D46 -2.96714 0.00000 -0.00007 0.00011 0.00004 -2.96710 D47 1.20573 0.00000 -0.00000 0.00008 0.00008 1.20581 D48 -3.05729 0.00000 0.00002 0.00012 0.00014 -3.05715 D49 0.07291 0.00000 0.00004 0.00010 0.00014 0.07305 D50 1.15553 0.00000 0.00003 0.00011 0.00014 1.15567 D51 -1.99745 -0.00000 0.00004 0.00010 0.00014 -1.99731 D52 -0.95608 0.00000 0.00015 -0.00002 0.00013 -0.95595 D53 2.17412 0.00000 0.00016 -0.00003 0.00013 2.17425 D54 1.11575 -0.00000 0.00015 -0.00010 0.00005 1.11580 D55 -0.98284 -0.00000 0.00010 -0.00006 0.00004 -0.98280 D56 -3.07508 -0.00000 0.00019 -0.00014 0.00005 -3.07503 D57 -1.05362 0.00000 0.00018 -0.00006 0.00012 -1.05350 D58 3.13098 0.00000 0.00014 -0.00003 0.00011 3.13109 D59 1.03873 0.00000 0.00023 -0.00010 0.00013 1.03886 D60 -3.12177 -0.00000 0.00009 -0.00004 0.00006 -3.12172 D61 1.06282 0.00000 0.00005 0.00000 0.00005 1.06287 D62 -1.02942 -0.00000 0.00014 -0.00007 0.00006 -1.02936 D63 1.87811 0.00000 -0.00012 0.00015 0.00003 1.87814 D64 -1.25243 0.00000 -0.00017 0.00034 0.00016 -1.25226 D65 -2.23870 0.00000 -0.00015 0.00013 -0.00002 -2.23872 D66 0.91395 0.00000 -0.00021 0.00032 0.00011 0.91406 D67 -0.15640 0.00000 -0.00011 0.00014 0.00003 -0.15636 D68 2.99625 0.00000 -0.00017 0.00033 0.00017 2.99642 D69 -0.00745 0.00000 0.00000 0.00004 0.00004 -0.00741 D70 3.12614 0.00000 0.00001 0.00002 0.00003 3.12617 D71 -3.13809 0.00000 -0.00001 0.00006 0.00005 -3.13805 D72 -0.00451 0.00000 -0.00000 0.00004 0.00003 -0.00447 D73 -3.12833 -0.00000 0.00004 -0.00008 -0.00004 -3.12837 D74 0.01984 -0.00000 0.00002 -0.00005 -0.00003 0.01981 D75 0.00255 -0.00000 0.00005 -0.00009 -0.00004 0.00251 D76 -3.13246 -0.00000 0.00003 -0.00007 -0.00003 -3.13249 D77 3.13666 -0.00000 -0.00002 0.00001 -0.00002 3.13665 D78 -0.00258 -0.00000 -0.00001 0.00000 -0.00001 -0.00259 D79 0.00292 0.00000 -0.00003 0.00003 -0.00000 0.00292 D80 -3.13632 0.00000 -0.00002 0.00002 0.00000 -3.13631 D81 0.00080 0.00000 -0.00007 0.00009 0.00002 0.00082 D82 -3.14086 0.00000 0.00002 0.00000 0.00002 -3.14084 D83 3.13568 0.00000 -0.00005 0.00006 0.00001 3.13569 D84 -0.00598 -0.00000 0.00004 -0.00003 0.00001 -0.00597 D85 0.00308 -0.00000 0.00009 -0.00017 -0.00008 0.00300 D86 -3.12606 -0.00000 -0.00009 -0.00005 -0.00015 -3.12620 D87 3.13039 -0.00000 0.00007 -0.00005 0.00002 3.13041 D88 0.00126 0.00000 -0.00011 0.00007 -0.00005 0.00121 D89 -2.96458 -0.00000 -0.00066 -0.00023 -0.00089 -2.96547 D90 0.17899 -0.00000 -0.00080 -0.00009 -0.00090 0.17810 D91 0.19182 -0.00001 -0.00063 -0.00036 -0.00099 0.19083 D92 -2.94779 -0.00001 -0.00078 -0.00022 -0.00100 -2.94878 D93 -3.14083 0.00000 -0.00005 0.00006 0.00001 -3.14082 D94 0.00075 -0.00000 0.00001 -0.00004 -0.00002 0.00073 D95 -0.00161 0.00000 -0.00006 0.00006 0.00000 -0.00160 D96 3.13997 -0.00000 0.00001 -0.00003 -0.00003 3.13994 D97 3.13905 -0.00000 0.00010 -0.00011 -0.00002 3.13903 D98 -0.00253 0.00000 0.00003 -0.00002 0.00001 -0.00252 D99 -0.00248 -0.00000 0.00001 -0.00003 -0.00002 -0.00250 D100 3.13913 0.00000 -0.00005 0.00006 0.00001 3.13914 D101 -3.13160 -0.00000 -0.00014 0.00008 -0.00006 -3.13165 D102 0.02278 -0.00000 -0.00018 0.00006 -0.00012 0.02266 D103 0.00802 -0.00000 0.00001 -0.00006 -0.00005 0.00797 D104 -3.12079 -0.00000 -0.00004 -0.00008 -0.00011 -3.12090 D105 3.13335 0.00000 0.00013 -0.00008 0.00005 3.13340 D106 -0.00462 0.00000 0.00014 -0.00009 0.00005 -0.00457 D107 -0.00631 0.00000 -0.00001 0.00006 0.00004 -0.00627 D108 3.13890 0.00000 -0.00001 0.00005 0.00004 3.13894 D109 -0.00435 0.00000 -0.00000 0.00003 0.00003 -0.00432 D110 -3.13958 -0.00000 0.00000 -0.00001 -0.00000 -3.13958 D111 3.12463 0.00000 0.00004 0.00005 0.00009 3.12472 D112 -0.01060 0.00000 0.00005 0.00001 0.00006 -0.01054 D113 0.00097 -0.00000 0.00002 -0.00003 -0.00001 0.00096 D114 -3.13833 -0.00000 -0.00002 -0.00000 -0.00002 -3.13835 D115 3.13889 -0.00000 0.00001 -0.00002 -0.00001 3.13888 D116 -0.00042 -0.00000 -0.00002 0.00000 -0.00002 -0.00044 D117 -0.00112 0.00000 0.00001 -0.00000 0.00000 -0.00112 D118 -3.13989 -0.00000 0.00002 -0.00005 -0.00003 -3.13992 D119 3.13414 0.00000 -0.00000 0.00004 0.00004 3.13418 D120 -0.00463 -0.00000 0.00001 -0.00001 0.00000 -0.00462 D121 0.00280 -0.00000 -0.00001 -0.00000 -0.00001 0.00279 D122 3.14157 0.00000 -0.00003 0.00005 0.00002 3.14159 D123 -3.14107 -0.00000 0.00002 -0.00002 -0.00000 -3.14107 D124 -0.00230 0.00000 0.00001 0.00002 0.00003 -0.00227 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003603 0.000006 NO RMS Displacement 0.000572 0.000004 NO Predicted change in Energy=-3.259687D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761759 -1.630652 2.627588 2 9 0 -3.562775 -1.018589 1.751325 3 9 0 -6.953436 -0.907123 -1.481250 4 8 0 -0.769977 0.276082 -1.203245 5 7 0 -2.139749 1.986274 0.764029 6 7 0 1.556629 -1.068317 0.257603 7 7 0 -1.856579 2.696663 -0.349480 8 7 0 -3.727577 3.486043 0.631708 9 7 0 8.614474 0.925853 -1.746256 10 6 0 -1.497935 -0.215869 -0.101551 11 6 0 -0.872841 -1.582114 0.305297 12 6 0 -1.382430 0.794092 1.068288 13 6 0 -2.971768 -0.418745 -0.466315 14 6 0 -0.801787 -2.535760 -0.888659 15 6 0 0.489505 -1.405151 0.914489 16 6 0 -3.934378 -0.803839 0.467619 17 6 0 -3.417724 -0.208283 -1.772202 18 6 0 2.656123 -0.963515 1.077976 19 6 0 -5.274447 -0.974618 0.158550 20 6 0 -4.752206 -0.368461 -2.134380 21 6 0 -3.261778 2.458969 1.325553 22 6 0 2.411907 -1.231691 2.402580 23 6 0 -5.660238 -0.749236 -1.156326 24 6 0 3.943403 -0.572041 0.491521 25 6 0 -2.837592 3.584471 -0.383437 26 6 0 5.140136 -0.647068 1.221135 27 6 0 3.983152 -0.107701 -0.832482 28 6 0 6.343190 -0.261274 0.651850 29 6 0 5.180808 0.279239 -1.413620 30 6 0 6.368457 0.205428 -0.671408 31 6 0 7.606317 0.602450 -1.263703 32 1 0 -1.530707 -2.008688 1.069347 33 1 0 -0.332038 1.064466 1.198925 34 1 0 -1.766001 0.383795 2.001023 35 1 0 -0.133376 -2.134644 -1.651942 36 1 0 -1.793496 -2.674581 -1.327176 37 1 0 -0.423790 -3.510694 -0.570141 38 1 0 -0.985987 1.225608 -1.277916 39 1 0 -2.686303 0.083277 -2.517738 40 1 0 -5.988713 -1.270392 0.918217 41 1 0 -5.088586 -0.203131 -3.152169 42 1 0 -3.687562 2.036203 2.224459 43 1 0 3.095113 -1.206468 3.240189 44 1 0 -2.902346 4.327742 -1.165984 45 1 0 5.137797 -1.020914 2.239992 46 1 0 3.057524 -0.052870 -1.395341 47 1 0 7.265013 -0.323651 1.221121 48 1 0 5.204413 0.640245 -2.436888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454666 0.000000 3 F 8.770990 4.685995 0.000000 4 O 4.545011 4.266776 6.301780 0.000000 5 N 4.997375 3.468278 6.048520 2.944690 0.000000 6 N 2.562200 5.333101 8.687393 3.058526 4.821846 7 N 5.868925 4.596475 6.343983 2.787263 1.350829 8 N 7.093535 4.644611 5.845568 4.734797 2.188153 9 N 9.345125 12.817929 15.677686 9.422578 11.094112 10 C 3.815237 2.888091 5.669558 1.409137 2.451650 11 C 2.840301 3.105527 6.373460 2.395657 3.814299 12 C 3.592819 2.916548 6.358489 2.409003 1.444785 13 C 4.998018 2.372136 4.137908 2.423579 2.826679 14 C 3.953213 4.110278 6.391120 2.829564 4.997030 15 C 1.749195 4.155802 7.834856 2.982890 4.293877 16 C 5.234768 1.353554 3.594922 3.737841 3.330658 17 C 6.232925 3.618408 3.615839 2.751161 3.589118 18 C 2.536728 6.255487 9.944669 4.298689 5.639167 19 C 6.554564 2.338523 2.347872 4.869187 4.354287 20 C 7.394138 4.115352 2.358421 4.140120 4.557464 21 C 5.882954 3.516431 5.730362 4.167600 1.340783 22 C 1.712539 6.013848 10.143921 5.039815 5.810140 23 C 7.505794 3.595322 1.342708 4.996813 4.854340 24 C 3.975714 7.624251 11.079043 5.080107 6.604844 25 C 7.015633 5.125549 6.190297 3.986547 2.087557 26 C 4.702737 8.726957 12.394555 6.454398 7.755009 27 C 4.966774 8.027875 10.984941 4.782989 6.665095 28 C 6.077097 9.995524 13.482117 7.370703 8.776349 29 C 6.285463 9.388902 12.192289 5.954503 7.826026 30 C 6.759411 10.295495 13.392776 7.158567 8.810304 31 C 8.183940 11.681899 14.639417 8.382867 10.050496 32 H 2.797575 2.361078 6.093027 3.311126 4.052638 33 H 3.240545 3.883545 7.410359 2.565884 2.075255 34 H 3.292439 2.292907 6.379825 3.357230 2.058587 35 H 4.401097 4.958688 6.931751 2.533414 5.181159 36 H 4.822787 3.917886 5.456430 3.125598 5.120214 37 H 3.894298 4.631740 7.088369 3.854911 5.911107 38 H 5.144493 4.566460 6.340373 0.976646 2.465627 39 H 6.426590 4.495243 4.501513 2.331818 3.832768 40 H 6.972847 2.577334 2.611532 5.841865 5.044221 41 H 8.346853 5.199743 2.601008 4.762178 5.368961 42 H 5.779688 3.093733 5.749903 4.833165 2.128632 43 H 2.449439 6.824916 11.106526 6.072970 6.612772 44 H 7.957343 6.126182 6.626804 4.578683 3.128734 45 H 4.435282 8.714284 12.651423 6.959876 8.011513 46 H 4.893250 7.393408 10.047709 3.846411 5.986037 47 H 6.780761 10.863012 14.484735 8.414172 9.695062 48 H 7.109365 9.856796 12.293123 6.111286 8.123692 6 7 8 9 10 6 N 0.000000 7 N 5.117970 0.000000 8 N 6.986056 2.255323 0.000000 9 N 7.602982 10.711195 12.827139 0.000000 10 C 3.191555 2.944985 4.383278 10.308705 0.000000 11 C 2.483664 4.438964 5.826000 10.025364 1.556565 12 C 3.572652 2.419641 3.596793 10.386390 1.549802 13 C 4.631672 3.311052 4.126048 11.734019 1.531795 14 C 3.004901 5.364844 6.865412 10.068972 2.546774 15 C 1.297579 4.891483 6.464327 8.861618 2.529159 16 C 5.501383 4.151917 4.297997 12.859501 2.570198 17 C 5.440951 3.591660 4.418466 12.085558 2.544940 18 C 1.375821 5.983228 7.794187 6.859150 4.382518 19 C 6.832436 5.041648 4.744912 14.147162 3.860750 20 C 6.783272 4.578810 4.853691 13.434806 3.840046 21 C 6.066244 2.199277 1.324112 12.362517 3.507496 22 C 2.314977 6.420730 7.942686 7.767861 4.752835 23 C 7.360991 5.195483 4.986967 14.384761 4.326869 24 C 2.449020 6.710551 8.679379 5.391682 5.485139 25 C 6.431838 1.323534 1.353618 11.835342 4.039396 26 C 3.734618 7.912104 9.801345 4.832237 6.782287 27 C 2.828265 6.496168 8.632160 4.832428 5.530666 28 C 4.870104 8.774296 10.745377 3.509831 7.877367 29 C 4.212312 7.516725 9.686397 3.509817 6.824388 30 C 5.063514 8.600065 10.695347 2.592084 7.898250 31 C 6.457907 9.734882 11.847567 1.163541 9.214534 32 H 3.327893 4.925403 5.933788 10.929952 2.141560 33 H 3.000319 2.717692 4.208973 9.419839 2.165598 34 H 4.023433 3.298852 3.917492 11.049443 2.202788 35 H 2.763970 5.292198 7.051628 9.268247 2.819119 36 H 4.039177 5.459866 6.747680 11.021097 2.763110 37 H 3.251527 6.374391 7.830312 10.136884 3.497033 38 H 3.752973 1.945232 4.033925 9.616550 1.929710 39 H 5.199150 3.495650 4.752061 11.358375 2.709181 40 H 7.576901 5.866780 5.274325 15.005864 4.724302 41 H 7.518908 5.168147 5.457113 13.821181 4.711603 42 H 6.403757 3.227052 2.154180 12.974572 3.908531 43 H 3.358844 7.255302 8.681758 7.737878 5.765813 44 H 7.143284 2.102552 2.149688 12.022758 4.873375 45 H 4.093517 8.333490 10.074428 5.636253 7.082646 46 H 2.452763 5.727318 7.916466 5.653382 4.738425 47 H 5.836826 9.736146 11.648957 3.491079 8.862863 48 H 4.846215 7.644850 9.863837 3.490997 7.149000 11 12 13 14 15 11 C 0.000000 12 C 2.547193 0.000000 13 C 2.520775 2.520313 0.000000 14 C 1.529713 3.905727 3.060874 0.000000 15 C 1.502803 2.892138 3.854871 2.489388 0.000000 16 C 3.163079 3.070281 1.395402 3.827816 4.486871 17 C 3.560876 3.635321 1.395891 3.611222 4.890525 18 C 3.665145 4.404451 5.861294 4.277470 2.217207 19 C 4.445753 4.370784 2.449853 4.851649 5.829231 20 C 4.740723 4.792077 2.440272 4.674914 6.151899 21 C 4.803987 2.523876 3.402372 5.991796 5.401159 22 C 3.912923 4.503457 6.154300 4.781285 2.437239 23 C 5.074367 5.062649 2.795212 5.183422 6.522104 24 C 4.924544 5.528424 6.982875 5.317698 3.578042 25 C 5.570296 3.465720 4.006321 6.469697 6.136001 26 C 6.153777 6.681629 8.288704 6.582161 4.721980 27 C 5.200875 5.763300 6.971495 5.366029 4.115927 28 C 7.344101 7.808484 9.383152 7.654877 5.970181 29 C 6.562468 7.035697 8.237055 6.632590 5.501417 30 C 7.522344 7.965508 9.363304 7.679434 6.298501 31 C 8.895516 9.288298 10.657136 8.982496 7.708697 32 H 1.094772 2.806700 2.638718 2.154744 2.114118 33 H 2.845246 1.092471 3.455592 4.188115 2.618176 34 H 2.745545 1.088790 2.861066 4.219452 3.077043 35 H 2.163997 4.187754 3.522285 1.090994 2.739837 36 H 2.169345 4.235436 2.686672 1.093186 3.442181 37 H 2.165055 4.704745 4.007883 1.093083 2.733413 38 H 3.225317 2.418274 2.702947 3.785940 3.728889 39 H 3.745891 3.881356 2.131162 3.614506 4.907276 40 H 5.161878 5.049996 3.426979 5.636503 6.479620 41 H 5.623893 5.704586 3.426547 5.379711 7.006972 42 H 4.969713 2.862377 3.712060 6.238754 5.568377 43 H 4.949683 5.363561 7.153022 5.830972 3.498221 44 H 6.419498 4.448460 4.798280 7.183100 6.978473 45 H 6.339224 6.868807 8.570400 6.881996 4.848837 46 H 4.547366 5.147816 6.111410 4.616899 3.709273 47 H 8.285357 8.720721 10.375364 8.626578 6.868128 48 H 7.027907 7.463004 8.476707 6.968390 6.135612 16 17 18 19 20 16 C 0.000000 17 C 2.374535 0.000000 18 C 6.620630 6.751704 0.000000 19 C 1.385811 2.786125 7.983696 0.000000 20 C 2.762028 1.392003 8.096707 2.428517 0.000000 21 C 3.440110 4.090800 6.840778 4.147560 4.710294 22 C 6.648494 7.242980 1.373366 8.011354 8.523714 23 C 2.370395 2.387636 8.613936 1.388716 1.387841 24 C 7.881227 7.709925 1.467743 9.232642 9.085726 25 C 4.602662 4.080466 7.280165 5.197817 4.728342 26 C 9.107095 9.076870 2.508177 10.473773 10.449667 27 C 8.053704 7.460975 2.478563 9.350766 8.835689 28 C 10.293528 10.057548 3.777457 11.649965 11.440383 29 C 9.370098 8.619803 3.758527 10.646888 9.980169 30 C 10.414625 9.856583 4.267106 11.731945 11.231152 31 C 11.754266 11.065502 5.695623 13.054655 12.427141 32 H 2.755245 3.857031 4.315323 3.989290 4.830349 33 H 4.123376 4.468663 3.613370 5.446802 5.718574 34 H 2.909237 4.161246 4.714069 4.189174 5.156051 35 H 4.550956 3.809497 4.074960 5.572625 4.968475 36 H 3.362193 2.986434 5.339627 4.149009 3.837152 37 H 4.552828 4.616763 4.323226 5.521915 5.572760 38 H 3.982281 2.865957 4.858750 5.029445 4.178396 39 H 3.355148 1.084346 6.524297 3.870419 2.149182 40 H 2.154298 3.869938 8.651756 1.083860 3.414789 41 H 3.846546 2.167053 8.857361 3.404497 1.084611 42 H 3.348618 4.591713 7.110209 3.981360 5.090713 43 H 7.567232 8.278736 2.219662 8.921871 9.548228 44 H 5.483326 4.605284 7.995582 5.957875 5.139464 45 H 9.246232 9.484461 2.740854 10.618351 10.833882 46 H 7.274701 6.488067 2.666026 8.525605 7.850966 47 H 11.234977 11.094780 4.655296 12.601225 12.476977 48 H 9.697373 8.689249 4.628185 10.915612 10.012155 21 22 23 24 25 21 C 0.000000 22 C 6.853588 0.000000 23 C 4.712209 8.835050 0.000000 24 C 7.861123 2.536289 9.745600 0.000000 25 C 2.089817 7.649480 5.229312 8.001501 0.000000 26 C 8.958266 3.029988 11.059423 1.403616 9.171952 27 C 7.983353 3.767996 9.670130 1.403630 7.768932 28 C 10.005449 4.411547 12.148658 2.425131 10.007413 29 C 9.139560 4.951071 10.892761 2.425987 8.733875 30 C 10.089982 5.212389 12.076259 2.799598 9.810820 31 C 11.325476 6.617220 13.335669 4.228142 10.896905 32 H 4.798146 4.233845 4.857249 5.688912 5.924690 33 H 3.247161 3.774965 6.101348 4.632274 3.889999 34 H 2.645742 4.497329 5.139815 5.982433 4.132587 35 H 6.305050 4.871647 5.719371 4.863773 6.452144 36 H 5.962060 5.803312 4.322943 6.374978 6.415334 37 H 6.876388 4.698097 5.948920 5.369841 7.496843 38 H 3.671302 5.579432 5.075768 5.537268 3.129340 39 H 4.554774 7.206276 3.375027 7.310136 4.103229 40 H 4.637912 8.530841 2.164078 9.965775 5.932416 41 H 5.520326 9.389919 2.146720 9.746250 5.203728 42 H 1.080765 6.922021 4.804147 8.248492 3.149715 43 H 7.583622 1.081200 9.807883 2.945720 8.442792 44 H 3.135165 8.478398 5.777695 8.580179 1.081214 45 H 9.137760 2.738857 11.322825 2.164536 9.575948 46 H 7.324356 4.028728 8.748796 2.148155 7.000471 47 H 10.888857 5.076713 13.148973 3.409854 10.950372 48 H 9.441404 5.892596 11.027744 3.411065 8.806757 26 27 28 29 30 26 C 0.000000 27 C 2.418031 0.000000 28 C 1.385735 2.792241 0.000000 29 C 2.793140 1.386299 2.430936 0.000000 30 C 2.411896 2.411157 1.403375 1.402439 0.000000 31 C 3.717225 3.717202 2.451704 2.451537 1.428544 32 H 6.810081 6.134603 8.076262 7.512934 8.386259 33 H 5.733631 4.911359 6.827557 6.150890 7.009474 34 H 7.026068 6.428303 8.245930 7.741374 8.564059 35 H 6.186872 4.661095 7.124807 5.841590 6.979341 36 H 7.660284 6.340604 8.714715 7.574526 8.679975 37 H 6.508940 5.574076 7.605525 6.818106 7.743025 38 H 6.876159 5.164152 7.723448 6.240464 7.449595 39 H 8.704351 6.881728 9.575842 7.946630 9.241890 40 H 11.150407 10.190921 12.375988 11.515078 12.546099 41 H 11.133267 9.364106 12.048213 10.426682 11.729660 42 H 9.280886 8.531181 10.409970 9.745282 10.623620 43 H 2.927734 4.310748 4.259447 5.311815 5.292336 44 H 9.753389 8.197222 10.480626 9.043732 10.158045 45 H 1.085281 3.406943 2.133592 3.878289 3.390382 46 H 3.396512 1.084713 3.876857 2.149178 3.398981 47 H 2.149349 3.877439 1.085227 3.413099 2.159955 48 H 3.878459 2.150586 3.413188 1.085339 2.158931 31 32 33 34 35 31 C 0.000000 32 H 9.785008 0.000000 33 H 8.324390 3.301193 0.000000 34 H 9.927063 2.578247 1.778461 0.000000 35 H 8.218592 3.061669 4.289664 4.727806 0.000000 36 H 9.954870 2.501159 4.743156 4.520103 1.775670 37 H 9.048846 2.483790 4.906130 4.855869 1.774302 38 H 8.614883 4.033242 2.566780 3.473976 3.486852 39 H 10.381723 4.310324 4.507647 4.621305 3.490876 40 H 13.895796 4.521253 6.126037 4.662628 6.452722 41 H 12.859853 5.808592 6.569900 6.159500 5.525896 42 H 11.906914 4.727309 3.640815 2.544164 6.712279 43 H 6.626325 5.172458 4.590126 5.262594 5.934441 44 H 11.149859 6.857729 4.779984 5.184199 7.047395 45 H 4.583097 6.842153 5.945732 7.049309 6.646263 46 H 4.597639 5.563433 4.412232 5.915434 3.818569 47 H 2.673669 8.956957 7.722858 9.092191 8.140660 48 H 2.673375 8.041914 6.637122 8.267254 6.066971 36 37 38 39 40 36 H 0.000000 37 H 1.774339 0.000000 38 H 3.983212 4.821781 0.000000 39 H 3.133739 4.672122 2.394401 0.000000 40 H 4.961188 6.180819 6.006687 4.954202 0.000000 41 H 4.505140 6.274326 4.731325 2.501099 4.303176 42 H 6.196215 7.016414 4.496910 5.225406 4.234989 43 H 6.849429 5.675452 6.556191 8.260867 9.376114 44 H 7.091407 8.242533 3.648040 4.459753 6.723738 45 H 7.968822 6.710224 7.411024 9.223436 11.207522 46 H 5.514564 4.975646 4.242438 5.854047 9.416439 47 H 9.699344 8.513728 8.759246 10.638296 13.290948 48 H 7.822421 7.238212 6.325102 7.910762 11.840326 41 42 43 44 45 41 H 0.000000 42 H 5.990461 0.000000 43 H 10.432730 7.586257 0.000000 44 H 5.408640 4.166871 9.274230 0.000000 45 H 11.589784 9.339870 2.281969 10.239761 0.000000 46 H 8.334755 7.934946 4.777063 7.400164 4.298871 47 H 13.105403 11.248755 4.716361 11.432800 2.459536 48 H 10.352233 10.136275 6.331563 8.996242 4.963576 46 47 48 46 H 0.000000 47 H 4.962072 0.000000 48 H 2.484826 4.307691 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866134 0.0627951 0.0601843 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1565567799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1022971726 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000037 -0.000007 0.000016 Rot= 1.000000 -0.000022 -0.000001 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1604 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 3.60D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263449 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005199 -0.000007132 -0.000007203 2 9 0.000006418 0.000001365 -0.000002931 3 9 -0.000014239 -0.000000511 -0.000001622 4 8 0.000003225 0.000002861 -0.000009405 5 7 -0.000013238 0.000016445 0.000019371 6 7 -0.000003602 0.000001124 0.000005471 7 7 -0.000002050 -0.000003440 -0.000000455 8 7 0.000000630 0.000000988 -0.000001784 9 7 -0.000012106 0.000008040 0.000009162 10 6 -0.000010890 -0.000008979 0.000008726 11 6 0.000003916 0.000009361 -0.000005894 12 6 0.000000921 -0.000009060 -0.000006581 13 6 -0.000001565 -0.000000087 -0.000000945 14 6 -0.000001077 0.000001392 0.000006153 15 6 0.000004173 0.000002738 -0.000002309 16 6 0.000014174 0.000000434 0.000005561 17 6 0.000005443 0.000000283 0.000006479 18 6 0.000009402 0.000004065 0.000000134 19 6 -0.000018649 -0.000000097 -0.000014019 20 6 -0.000008575 -0.000001198 -0.000000325 21 6 0.000012737 -0.000013347 -0.000004552 22 6 -0.000003395 -0.000003538 -0.000001902 23 6 0.000021225 0.000001813 0.000016500 24 6 -0.000004098 -0.000004310 -0.000008458 25 6 0.000005190 0.000001338 0.000006642 26 6 -0.000002469 0.000003960 -0.000011502 27 6 0.000000136 -0.000007791 0.000013942 28 6 -0.000008636 0.000002100 -0.000012248 29 6 0.000006294 0.000002450 0.000001518 30 6 -0.000003884 0.000006620 0.000009713 31 6 0.000019207 -0.000012650 -0.000028025 32 1 -0.000004937 0.000000734 0.000006232 33 1 0.000002880 -0.000001797 -0.000000986 34 1 -0.000002555 -0.000001455 0.000002632 35 1 -0.000002110 0.000001814 0.000001052 36 1 -0.000003397 -0.000000832 -0.000004503 37 1 0.000000984 -0.000003046 -0.000004591 38 1 0.000001242 0.000004329 0.000000847 39 1 -0.000001976 0.000002340 0.000001477 40 1 0.000004240 -0.000000140 0.000003293 41 1 0.000000282 0.000002119 0.000004178 42 1 -0.000001444 -0.000001234 0.000005084 43 1 0.000001177 -0.000001784 -0.000002190 44 1 -0.000002934 0.000002150 0.000004959 45 1 0.000001446 -0.000001699 0.000001563 46 1 -0.000003066 0.000001611 -0.000004287 47 1 0.000000708 -0.000000112 -0.000003121 48 1 -0.000000356 0.000001764 -0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028025 RMS 0.000007042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021419 RMS 0.000003906 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.56D-08 DEPred=-3.26D-08 R= 7.86D-01 Trust test= 7.86D-01 RLast= 2.47D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00179 0.00360 0.00483 0.00665 0.00716 Eigenvalues --- 0.01011 0.01024 0.01326 0.01515 0.01641 Eigenvalues --- 0.01706 0.01806 0.01814 0.01985 0.02050 Eigenvalues --- 0.02059 0.02122 0.02130 0.02165 0.02168 Eigenvalues --- 0.02170 0.02178 0.02189 0.02197 0.02201 Eigenvalues --- 0.02219 0.02223 0.02243 0.02249 0.02261 Eigenvalues --- 0.02356 0.02422 0.02487 0.02505 0.02725 Eigenvalues --- 0.02744 0.03837 0.04282 0.04910 0.05157 Eigenvalues --- 0.05570 0.05654 0.05689 0.05903 0.06441 Eigenvalues --- 0.06814 0.07844 0.08526 0.09205 0.12715 Eigenvalues --- 0.14767 0.15805 0.15961 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16020 0.16086 0.16196 0.16289 0.16979 Eigenvalues --- 0.17384 0.19044 0.20386 0.21980 0.22330 Eigenvalues --- 0.22716 0.23010 0.23474 0.23989 0.24197 Eigenvalues --- 0.24346 0.24660 0.24792 0.24985 0.25002 Eigenvalues --- 0.25083 0.25151 0.25655 0.26013 0.27339 Eigenvalues --- 0.27679 0.29223 0.29376 0.29632 0.31129 Eigenvalues --- 0.32142 0.32849 0.33590 0.34228 0.34447 Eigenvalues --- 0.34454 0.34512 0.34730 0.34854 0.35326 Eigenvalues --- 0.35338 0.35351 0.35407 0.35457 0.35502 Eigenvalues --- 0.35579 0.35888 0.35893 0.36034 0.36077 Eigenvalues --- 0.36943 0.41094 0.41531 0.41717 0.42306 Eigenvalues --- 0.42850 0.43432 0.44982 0.45486 0.46120 Eigenvalues --- 0.46575 0.46764 0.47388 0.47504 0.47832 Eigenvalues --- 0.48077 0.48665 0.48940 0.50856 0.52078 Eigenvalues --- 0.52899 0.53485 0.55841 0.56825 0.60780 Eigenvalues --- 0.62816 0.65675 1.26658 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.84844087D-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: 1.25418 0.12000 -0.49552 0.12135 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040161 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00007 -0.00002 0.00004 3.30554 R2 3.23623 -0.00000 -0.00001 -0.00000 -0.00002 3.23621 R3 2.55785 -0.00000 0.00002 -0.00001 0.00001 2.55786 R4 2.53735 0.00001 -0.00003 0.00003 -0.00000 2.53735 R5 2.66288 0.00001 -0.00005 0.00003 -0.00001 2.66287 R6 1.84559 0.00000 -0.00001 0.00001 -0.00000 1.84559 R7 2.55270 0.00000 -0.00001 0.00000 -0.00001 2.55269 R8 2.73025 0.00000 -0.00003 0.00003 0.00000 2.73025 R9 2.53371 -0.00001 0.00001 -0.00002 -0.00001 2.53370 R10 2.45207 -0.00001 -0.00002 -0.00000 -0.00002 2.45205 R11 2.59992 0.00000 0.00003 -0.00000 0.00003 2.59995 R12 2.50112 -0.00000 -0.00000 -0.00000 -0.00001 2.50111 R13 2.50221 0.00000 -0.00000 0.00000 0.00000 2.50221 R14 2.55797 -0.00000 0.00002 -0.00001 0.00001 2.55798 R15 2.19877 -0.00001 0.00001 -0.00001 -0.00000 2.19877 R16 2.94148 -0.00001 0.00005 -0.00002 0.00003 2.94151 R17 2.92870 -0.00000 -0.00003 0.00002 -0.00001 2.92869 R18 2.89467 -0.00001 -0.00000 0.00000 0.00000 2.89467 R19 2.89074 -0.00000 -0.00001 0.00001 -0.00000 2.89074 R20 2.83989 0.00000 -0.00002 0.00001 -0.00001 2.83987 R21 2.06882 0.00001 -0.00001 0.00001 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00001 2.06448 R23 2.05751 0.00000 -0.00000 0.00000 -0.00000 2.05751 R24 2.63693 -0.00001 -0.00002 -0.00000 -0.00003 2.63690 R25 2.63785 -0.00001 0.00002 -0.00001 0.00001 2.63786 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06582 0.00000 -0.00000 0.00001 0.00001 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00001 2.06563 R29 2.61880 0.00001 0.00000 0.00001 0.00002 2.61882 R30 2.63050 0.00000 -0.00002 0.00001 -0.00001 2.63049 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59529 -0.00000 -0.00000 -0.00000 -0.00001 2.59528 R33 2.77363 -0.00000 -0.00001 -0.00001 -0.00001 2.77362 R34 2.62429 -0.00001 -0.00000 -0.00002 -0.00002 2.62428 R35 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R36 2.62264 -0.00000 0.00002 -0.00001 0.00001 2.62265 R37 2.04962 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04235 0.00000 -0.00000 0.00000 0.00000 2.04235 R39 2.04317 -0.00000 -0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00001 0.00000 -0.00001 -0.00001 2.65244 R41 2.65248 -0.00001 -0.00000 -0.00001 -0.00001 2.65246 R42 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R43 2.61866 -0.00000 0.00001 -0.00001 0.00001 2.61867 R44 2.05088 0.00000 -0.00001 0.00001 0.00000 2.05088 R45 2.61973 0.00001 0.00000 0.00001 0.00001 2.61973 R46 2.04981 0.00000 -0.00000 0.00001 0.00000 2.04981 R47 2.65199 -0.00001 -0.00001 -0.00001 -0.00001 2.65198 R48 2.05078 0.00000 -0.00001 0.00000 -0.00000 2.05078 R49 2.65023 -0.00001 0.00000 -0.00001 -0.00000 2.65022 R50 2.05099 -0.00000 -0.00001 0.00000 -0.00001 2.05099 R51 2.69956 0.00001 -0.00001 0.00002 0.00001 2.69957 A1 1.56206 0.00000 -0.00002 0.00001 -0.00001 1.56206 A2 1.85974 0.00000 0.00003 -0.00001 0.00002 1.85976 A3 2.09169 -0.00001 -0.00003 0.00001 -0.00002 2.09168 A4 1.91266 0.00000 0.00000 0.00001 0.00001 1.91267 A5 2.26708 0.00000 0.00005 -0.00001 0.00003 2.26711 A6 1.95534 0.00000 0.00000 0.00001 0.00001 1.95535 A7 1.79111 -0.00000 0.00001 -0.00001 0.00000 1.79111 A8 1.79065 0.00000 0.00001 -0.00000 0.00000 1.79066 A9 1.87897 0.00000 0.00004 -0.00002 0.00002 1.87900 A10 1.90089 0.00000 -0.00001 0.00003 0.00002 1.90091 A11 1.93597 0.00000 -0.00003 0.00004 0.00001 1.93598 A12 1.92279 -0.00000 0.00002 -0.00007 -0.00005 1.92274 A13 1.90962 -0.00000 -0.00002 -0.00000 -0.00002 1.90961 A14 1.91534 0.00000 -0.00000 0.00002 0.00001 1.91535 A15 1.94103 -0.00000 -0.00002 0.00002 0.00000 1.94103 A16 1.94620 0.00000 -0.00000 -0.00001 -0.00002 1.94618 A17 1.85782 -0.00000 -0.00001 -0.00001 -0.00002 1.85780 A18 1.92591 0.00000 -0.00001 0.00001 0.00000 1.92591 A19 1.90681 0.00000 0.00001 0.00001 0.00002 1.90683 A20 1.88360 -0.00000 0.00003 -0.00002 0.00001 1.88361 A21 1.91740 0.00001 -0.00008 0.00011 0.00003 1.91743 A22 1.90175 -0.00000 -0.00001 -0.00000 -0.00001 1.90174 A23 1.88252 -0.00000 0.00006 -0.00006 0.00000 1.88252 A24 1.89991 -0.00000 -0.00002 0.00001 -0.00001 1.89990 A25 1.95499 -0.00000 0.00006 -0.00005 0.00001 1.95500 A26 1.90662 0.00000 -0.00002 -0.00000 -0.00002 1.90660 A27 2.14232 -0.00001 0.00005 -0.00003 0.00002 2.14234 A28 2.10621 0.00001 -0.00004 0.00003 -0.00001 2.10620 A29 2.03461 0.00000 -0.00002 0.00001 -0.00001 2.03459 A30 1.92337 -0.00000 0.00002 -0.00002 -0.00000 1.92337 A31 1.92849 0.00000 -0.00001 0.00002 0.00001 1.92851 A32 1.92267 0.00001 -0.00002 0.00003 0.00002 1.92269 A33 1.89846 -0.00000 -0.00000 -0.00001 -0.00001 1.89845 A34 1.89645 -0.00000 0.00000 -0.00001 -0.00001 1.89644 A35 1.89371 -0.00000 0.00000 -0.00001 -0.00001 1.89371 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-0.00259 D79 0.00292 0.00000 -0.00001 0.00002 0.00001 0.00293 D80 -3.13631 0.00000 -0.00001 0.00002 0.00001 -3.13630 D81 0.00082 0.00000 -0.00000 0.00002 0.00002 0.00083 D82 -3.14084 -0.00000 0.00001 -0.00001 0.00001 -3.14084 D83 3.13569 0.00000 -0.00001 0.00003 0.00002 3.13571 D84 -0.00597 0.00000 0.00001 0.00001 0.00001 -0.00596 D85 0.00300 0.00000 -0.00001 0.00004 0.00003 0.00303 D86 -3.12620 -0.00000 -0.00007 0.00002 -0.00006 -3.12626 D87 3.13041 0.00000 0.00003 0.00002 0.00006 3.13047 D88 0.00121 0.00000 -0.00004 0.00000 -0.00003 0.00118 D89 -2.96547 -0.00000 -0.00039 -0.00019 -0.00057 -2.96605 D90 0.17810 -0.00000 -0.00041 -0.00013 -0.00055 0.17755 D91 0.19083 -0.00000 -0.00043 -0.00017 -0.00060 0.19023 D92 -2.94878 -0.00000 -0.00045 -0.00012 -0.00057 -2.94936 D93 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D94 0.00073 -0.00000 -0.00001 0.00000 -0.00001 0.00072 D95 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13994 -0.00000 -0.00001 -0.00000 -0.00001 3.13993 D97 3.13903 -0.00000 0.00000 -0.00002 -0.00001 3.13902 D98 -0.00252 -0.00000 0.00002 -0.00002 -0.00000 -0.00252 D99 -0.00250 0.00000 -0.00001 0.00001 -0.00000 -0.00250 D100 3.13914 0.00000 0.00000 0.00001 0.00001 3.13915 D101 -3.13165 0.00000 -0.00004 0.00003 -0.00001 -3.13167 D102 0.02266 -0.00000 -0.00006 0.00001 -0.00006 0.02261 D103 0.00797 -0.00000 -0.00001 -0.00003 -0.00004 0.00793 D104 -3.12090 -0.00000 -0.00004 -0.00005 -0.00008 -3.12098 D105 3.13340 -0.00000 0.00003 -0.00002 0.00001 3.13341 D106 -0.00457 -0.00000 0.00003 -0.00002 0.00001 -0.00456 D107 -0.00627 0.00000 0.00001 0.00003 0.00003 -0.00624 D108 3.13894 0.00000 0.00001 0.00003 0.00003 3.13898 D109 -0.00432 -0.00000 0.00001 0.00000 0.00001 -0.00431 D110 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12472 0.00000 0.00003 0.00002 0.00005 3.12477 D112 -0.01054 0.00000 0.00003 0.00001 0.00004 -0.01050 D113 0.00096 0.00000 0.00001 -0.00000 0.00000 0.00096 D114 -3.13835 -0.00000 -0.00001 -0.00000 -0.00002 -3.13837 D115 3.13888 0.00000 0.00000 -0.00000 0.00000 3.13888 D116 -0.00044 -0.00000 -0.00001 -0.00000 -0.00002 -0.00045 D117 -0.00112 0.00000 0.00001 0.00002 0.00003 -0.00109 D118 -3.13992 0.00000 0.00000 0.00002 0.00002 -3.13990 D119 3.13418 0.00000 0.00001 0.00003 0.00004 3.13421 D120 -0.00462 0.00000 0.00000 0.00003 0.00003 -0.00459 D121 0.00279 -0.00000 -0.00001 -0.00002 -0.00003 0.00275 D122 3.14159 -0.00000 -0.00001 -0.00002 -0.00003 3.14156 D123 -3.14107 -0.00000 0.00001 -0.00002 -0.00001 -3.14108 D124 -0.00227 -0.00000 0.00001 -0.00002 -0.00001 -0.00228 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002156 0.000006 NO RMS Displacement 0.000402 0.000004 NO Predicted change in Energy=-1.842622D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761737 -1.631313 2.627449 2 9 0 -3.562791 -1.018413 1.751354 3 9 0 -6.953530 -0.906998 -1.481157 4 8 0 -0.769989 0.275861 -1.203377 5 7 0 -2.139447 1.986228 0.763988 6 7 0 1.556513 -1.068385 0.257568 7 7 0 -1.856058 2.696706 -0.349402 8 7 0 -3.726920 3.486372 0.631804 9 7 0 8.614164 0.926863 -1.745982 10 6 0 -1.497936 -0.216005 -0.101647 11 6 0 -0.872947 -1.582303 0.305242 12 6 0 -1.382285 0.793933 1.068193 13 6 0 -2.971802 -0.418787 -0.466335 14 6 0 -0.801996 -2.535997 -0.888682 15 6 0 0.489422 -1.405414 0.914387 16 6 0 -3.934412 -0.803750 0.467631 17 6 0 -3.417782 -0.208381 -1.772229 18 6 0 2.656031 -0.963689 1.077947 19 6 0 -5.274508 -0.974474 0.158613 20 6 0 -4.752276 -0.368515 -2.134363 21 6 0 -3.261377 2.459106 1.325542 22 6 0 2.411838 -1.232161 2.402492 23 6 0 -5.660319 -0.749171 -1.156262 24 6 0 3.943266 -0.572046 0.491526 25 6 0 -2.836851 3.584753 -0.383280 26 6 0 5.139940 -0.646504 1.221290 27 6 0 3.983045 -0.108086 -0.832603 28 6 0 6.342956 -0.260570 0.652011 29 6 0 5.180661 0.278997 -1.413737 30 6 0 6.368254 0.205714 -0.671388 31 6 0 7.606084 0.602853 -1.263677 32 1 0 -1.530842 -2.008773 1.069325 33 1 0 -0.331850 1.064169 1.198808 34 1 0 -1.765867 0.383675 2.000939 35 1 0 -0.133556 -2.134966 -1.651984 36 1 0 -1.793719 -2.674742 -1.327200 37 1 0 -0.424085 -3.510963 -0.570151 38 1 0 -0.985774 1.225444 -1.277968 39 1 0 -2.686369 0.083104 -2.517801 40 1 0 -5.988763 -1.270141 0.918331 41 1 0 -5.088671 -0.203234 -3.152154 42 1 0 -3.687310 2.036257 2.224340 43 1 0 3.095054 -1.207126 3.240098 44 1 0 -2.901411 4.328146 -1.165727 45 1 0 5.137600 -1.019978 2.240283 46 1 0 3.057460 -0.053660 -1.395575 47 1 0 7.264728 -0.322511 1.221409 48 1 0 5.204283 0.639695 -2.437111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454743 0.000000 3 F 8.771010 4.686005 0.000000 4 O 4.545186 4.266769 6.301785 0.000000 5 N 4.997595 3.468236 6.048704 2.944707 0.000000 6 N 2.562204 5.333027 8.687350 3.058426 4.821540 7 N 5.869091 4.596544 6.344428 2.787348 1.350824 8 N 7.093753 4.644719 5.846136 4.734840 2.188144 9 N 9.345147 12.817710 15.677572 9.422344 11.093348 10 C 3.815387 2.888096 5.669570 1.409130 2.451672 11 C 2.840289 3.105555 6.373440 2.395685 3.814301 12 C 3.593038 2.916490 6.358547 2.409011 1.444785 13 C 4.998103 2.372122 4.137919 2.423581 2.826766 14 C 3.953086 4.110334 6.391090 2.829594 4.997061 15 C 1.749218 4.155804 7.834831 2.982905 4.293810 16 C 5.234835 1.353561 3.594927 3.737834 3.330722 17 C 6.232999 3.618399 3.615840 2.751162 3.589268 18 C 2.536735 6.255415 9.944641 4.298666 5.638900 19 C 6.554605 2.338532 2.347873 4.869194 4.354405 20 C 7.394177 4.115342 2.358424 4.140117 4.557645 21 C 5.883191 3.516433 5.730638 4.167614 1.340777 22 C 1.712530 6.013806 10.143893 5.039885 5.810071 23 C 7.505827 3.595322 1.342707 4.996822 4.854514 24 C 3.975718 7.624126 11.078981 5.080001 6.604423 25 C 7.015815 5.125698 6.190977 3.986632 2.087553 26 C 4.702743 8.726787 12.394478 6.454226 7.754347 27 C 4.966790 8.027775 10.984878 4.782909 6.664846 28 C 6.077112 9.995334 13.482018 7.370496 8.775637 29 C 6.285487 9.388772 12.192199 5.954368 7.825670 30 C 6.759439 10.295330 13.392676 7.158382 8.809740 31 C 8.183974 11.681724 14.639307 8.382670 10.049902 32 H 2.797525 2.361100 6.092980 3.311136 4.052612 33 H 3.240767 3.883482 7.410422 2.565909 2.075251 34 H 3.292639 2.292832 6.379865 3.357236 2.058588 35 H 4.400996 4.958735 6.931747 2.533453 5.181193 36 H 4.822691 3.917976 5.456398 3.125607 5.120278 37 H 3.894086 4.631810 7.088315 3.854953 5.911134 38 H 5.144622 4.566476 6.340560 0.976644 2.465632 39 H 6.426683 4.495235 4.501510 2.331819 3.832903 40 H 6.972861 2.577331 2.611549 5.841863 5.044303 41 H 8.346885 5.199732 2.601002 4.762172 5.369156 42 H 5.779929 3.093578 5.749925 4.833114 2.128616 43 H 2.449416 6.824872 11.106501 6.073078 6.612763 44 H 7.957511 6.126375 6.627661 4.578798 3.128733 45 H 4.435291 8.714118 12.651375 6.959712 8.010752 46 H 4.893266 7.393351 10.047658 3.846413 5.986043 47 H 6.780767 10.862794 14.484624 8.413935 9.694226 48 H 7.109391 9.856680 12.293027 6.111170 8.123458 6 7 8 9 10 6 N 0.000000 7 N 5.117613 0.000000 8 N 6.985738 2.255319 0.000000 9 N 7.603004 10.710197 12.826040 0.000000 10 C 3.191433 2.945084 4.383368 10.308470 0.000000 11 C 2.483679 4.439030 5.826086 10.025404 1.556579 12 C 3.572377 2.419624 3.596801 10.385868 1.549798 13 C 4.631593 3.311322 4.126303 11.733835 1.531796 14 C 3.005052 5.364983 6.865565 10.069282 2.546786 15 C 1.297569 4.891403 6.464283 8.861632 2.529151 16 C 5.501311 4.152143 4.298273 12.859311 2.570202 17 C 5.440891 3.592068 4.418839 12.085413 2.544938 18 C 1.375835 5.982872 7.793853 6.859163 4.382455 19 C 6.832384 5.041968 4.745322 14.147007 3.860766 20 C 6.783213 4.579273 4.854193 13.434678 3.840042 21 C 6.065957 2.199276 1.324114 12.361655 3.507537 22 C 2.314973 6.420580 7.942558 7.767887 4.752853 23 C 7.360943 5.195911 4.987488 14.384635 4.326882 24 C 2.449016 6.709996 8.678835 5.391703 5.485006 25 C 6.431487 1.323529 1.353624 11.834149 4.039526 26 C 3.734661 7.911265 9.800478 4.832227 6.782101 27 C 2.828198 6.495803 8.631812 4.832458 5.530560 28 C 4.870132 8.773376 10.744411 3.509808 7.877155 29 C 4.212262 7.516218 9.685891 3.509852 6.824241 30 C 5.063510 8.599303 10.694557 2.592089 7.898062 31 C 6.457904 9.734076 11.846709 1.163540 9.214338 32 H 3.327919 4.925452 5.933868 10.930008 2.141558 33 H 2.999940 2.717598 4.208926 9.419226 2.165591 34 H 4.023187 3.298840 3.917523 11.048960 2.202787 35 H 2.764113 5.292332 7.051765 9.268563 2.819129 36 H 4.039298 5.460076 6.747910 11.021387 2.763124 37 H 3.251780 6.374514 7.830460 10.137398 3.497055 38 H 3.752699 1.945313 4.033969 9.615976 1.929719 39 H 5.199101 3.496039 4.752367 11.358243 2.709177 40 H 7.576840 5.867050 5.274698 15.005695 4.724308 41 H 7.518854 5.168642 5.457646 13.821076 4.711596 42 H 6.403489 3.227045 2.154199 12.973838 3.908485 43 H 3.358845 7.255199 8.681673 7.737925 5.765859 44 H 7.142927 2.102557 2.149690 12.021393 4.873532 45 H 4.093615 8.332554 10.073436 5.636222 7.082467 46 H 2.452629 5.727272 7.916433 5.653421 4.738379 47 H 5.836868 9.735083 11.647813 3.491035 8.862623 48 H 4.846138 7.644490 9.863478 3.491048 7.148870 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.520772 2.520323 0.000000 14 C 1.529712 3.905704 3.060884 0.000000 15 C 1.502796 2.892069 3.854853 2.489385 0.000000 16 C 3.163082 3.070280 1.395388 3.827832 4.486858 17 C 3.560861 3.635365 1.395896 3.611203 4.890504 18 C 3.665166 4.404239 5.861248 4.277584 2.217221 19 C 4.445751 4.370813 2.449859 4.851655 5.829219 20 C 4.740691 4.792128 2.440273 4.674870 6.151864 21 C 4.804020 2.523890 3.402491 5.991862 5.401116 22 C 3.912911 4.503418 6.154293 4.781270 2.437244 23 C 5.074350 5.062701 2.795224 5.183401 6.522081 24 C 4.924554 5.528104 6.982775 5.317855 3.578038 25 C 5.570408 3.465720 4.006674 6.469903 6.135942 26 C 6.153834 6.681146 8.288564 6.582459 4.722018 27 C 5.200833 5.763109 6.971412 5.366052 4.115877 28 C 7.344146 7.807978 9.382987 7.655171 5.970207 29 C 6.562431 7.035439 8.236937 6.632651 5.501376 30 C 7.522353 7.965111 9.363155 7.679627 6.298498 31 C 8.895526 9.287890 10.656977 8.982695 7.708696 32 H 1.094772 2.806640 2.638687 2.154757 2.114122 33 H 2.845183 1.092475 3.455605 4.188060 2.618057 34 H 2.745500 1.088789 2.861060 4.219413 3.076972 35 H 2.163993 4.187736 3.522310 1.090993 2.739820 36 H 2.169357 4.235433 2.686690 1.093189 3.442185 37 H 2.165067 4.704726 4.007891 1.093087 2.733439 38 H 3.225326 2.418242 2.703063 3.785994 3.728812 39 H 3.745884 3.881400 2.131168 3.614496 4.907265 40 H 5.161870 5.050000 3.426975 5.636510 6.479598 41 H 5.623855 5.704645 3.426547 5.379653 7.006933 42 H 4.969663 2.862374 3.711997 6.238706 5.568317 43 H 4.949664 5.363578 7.153032 5.830928 3.498223 44 H 6.419644 4.448461 4.798695 7.183366 6.978418 45 H 6.339343 6.868258 8.570275 6.882408 4.848930 46 H 4.547266 5.147805 6.111367 4.616745 3.709176 47 H 8.285420 8.720134 10.375176 8.626936 6.868167 48 H 7.027837 7.462829 8.476597 6.968359 6.135546 16 17 18 19 20 16 C 0.000000 17 C 2.374519 0.000000 18 C 6.620574 6.751680 0.000000 19 C 1.385820 2.786123 7.983655 0.000000 20 C 2.762011 1.391998 8.096677 2.428509 0.000000 21 C 3.440236 4.090983 6.840508 4.147758 4.710538 22 C 6.648467 7.242989 1.373364 8.011324 8.523700 23 C 2.370392 2.387643 8.613906 1.388707 1.387848 24 C 7.881121 7.709855 1.467736 9.232559 9.085657 25 C 4.603004 4.080996 7.279784 5.198304 4.729003 26 C 9.106954 9.076768 2.508179 10.473662 10.449575 27 C 8.053613 7.460911 2.478553 9.350692 8.835623 28 C 10.293364 10.057418 3.777461 11.649832 11.440267 29 C 9.369976 8.619703 3.758526 10.646786 9.980071 30 C 10.414476 9.856461 4.267115 11.731822 11.231038 31 C 11.754106 11.065367 5.695637 13.054522 12.427015 32 H 2.755225 3.856991 4.315342 3.989261 4.830290 33 H 4.123372 4.468716 3.613067 5.446829 5.718634 34 H 2.909227 4.161268 4.713861 4.189188 5.156079 35 H 4.550979 3.809504 4.075072 5.572647 4.968461 36 H 3.362231 2.986397 5.339729 4.149030 3.837090 37 H 4.552844 4.616737 4.323418 5.521909 5.572699 38 H 3.982363 2.866149 4.858537 5.029577 4.178595 39 H 3.355134 1.084346 6.524294 3.870417 2.149175 40 H 2.154300 3.869934 8.651697 1.083859 3.414787 41 H 3.846527 2.167047 8.857339 3.404486 1.084609 42 H 3.348541 4.591689 7.109983 3.981322 5.090714 43 H 7.567211 8.278764 2.219662 8.921841 9.548229 44 H 5.483731 4.605927 7.995170 5.958460 5.140289 45 H 9.246105 9.484382 2.740872 10.618259 10.833816 46 H 7.274644 6.488033 2.666010 8.525556 7.850918 47 H 11.234790 11.094634 4.655296 12.601073 12.476846 48 H 9.697258 8.689149 4.628181 10.915512 10.012053 21 22 23 24 25 21 C 0.000000 22 C 6.853513 0.000000 23 C 4.712464 8.835028 0.000000 24 C 7.860684 2.536299 9.745533 0.000000 25 C 2.089827 7.649308 5.229949 8.000890 0.000000 26 C 8.957557 3.029980 11.059335 1.403613 9.171007 27 C 7.983090 3.768033 9.670068 1.403623 7.768521 28 C 10.004674 4.411560 12.148546 2.425136 10.006357 29 C 9.139176 4.951119 10.892670 2.425994 8.733290 30 C 10.089366 5.212432 12.076152 2.799615 9.809937 31 C 11.324816 6.617270 13.335552 4.228163 10.895949 32 H 4.798160 4.233815 4.857202 5.688928 5.924799 33 H 3.247159 3.774892 6.101404 4.631854 3.889906 34 H 2.645775 4.497265 5.139845 5.982134 4.132602 35 H 6.305111 4.871639 5.719377 4.863932 6.452332 36 H 5.962170 5.803305 4.322921 6.375115 6.415636 37 H 6.876453 4.698085 5.948879 5.370116 7.497035 38 H 3.671316 5.579370 5.075952 5.536923 3.129423 39 H 4.554922 7.206311 3.375033 7.310084 4.103702 40 H 4.638075 8.530784 2.164075 9.965676 5.932852 41 H 5.520582 9.389910 2.146721 9.746195 5.204441 42 H 1.080767 6.921986 4.804148 8.248126 3.149730 43 H 7.583601 1.081200 9.807867 2.945749 8.442657 44 H 3.135173 8.478196 5.778478 8.579509 1.081214 45 H 9.136936 2.738816 11.322760 2.164539 9.574888 46 H 7.324356 4.028772 8.748753 2.148145 7.000406 47 H 10.887935 5.076708 13.148847 3.409854 10.949138 48 H 9.441145 5.892652 11.027651 3.411069 8.806328 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385738 2.792223 0.000000 29 C 2.793130 1.386302 2.430920 0.000000 30 C 2.411899 2.411157 1.403369 1.402436 0.000000 31 C 3.717233 3.717213 2.451704 2.451546 1.428548 32 H 6.810155 6.134566 8.076327 7.512907 8.386283 33 H 5.733010 4.911124 6.826929 6.150583 7.008992 34 H 7.025617 6.428124 8.245464 7.741138 8.563698 35 H 6.187163 4.661120 7.125094 5.841651 6.979533 36 H 7.660560 6.340611 8.714986 7.574566 8.680144 37 H 6.509437 5.574160 7.606023 6.818257 7.743372 38 H 6.875671 5.163895 7.722910 6.240122 7.449128 39 H 8.704266 6.881681 9.575726 7.946540 9.241778 40 H 11.150280 10.190834 12.375842 11.514965 12.545964 41 H 11.133193 9.364049 12.048114 10.426593 11.729560 42 H 9.280284 8.530970 10.409316 9.744972 10.623111 43 H 2.927703 4.310836 4.259464 5.311920 5.292416 44 H 9.752350 8.196759 10.479446 9.043064 10.157042 45 H 1.085281 3.406930 2.133587 3.878279 3.390377 46 H 3.396493 1.084715 3.876842 2.149180 3.398981 47 H 2.149347 3.877420 1.085226 3.413083 2.159946 48 H 3.878446 2.150591 3.413169 1.085336 2.158922 31 32 33 34 35 31 C 0.000000 32 H 9.785035 0.000000 33 H 8.323908 3.301109 0.000000 34 H 9.926693 2.578168 1.778452 0.000000 35 H 8.218788 3.061676 4.289616 4.727773 0.000000 36 H 9.955047 2.501190 4.743126 4.520089 1.775664 37 H 9.049204 2.483821 4.906074 4.855830 1.774300 38 H 8.614398 4.033242 2.566719 3.473954 3.486906 39 H 10.381597 4.310297 4.507708 4.621329 3.490891 40 H 13.895652 4.521221 6.126038 4.662617 6.452743 41 H 12.859741 5.808528 6.569972 6.159534 5.525872 42 H 11.906370 4.727227 3.640849 2.544185 6.712239 43 H 6.626417 5.172408 4.590133 5.262577 5.934415 44 H 11.148760 6.857875 4.779876 5.184215 7.047643 45 H 4.583092 6.842294 5.945017 7.048786 6.646656 46 H 4.597650 5.563337 4.412232 5.915408 3.818398 47 H 2.673663 8.957045 7.722136 9.091645 8.141007 48 H 2.673378 8.041852 6.636931 8.267093 6.066935 36 37 38 39 40 36 H 0.000000 37 H 1.774340 0.000000 38 H 3.983297 4.821831 0.000000 39 H 3.133699 4.672107 2.394609 0.000000 40 H 4.961221 6.180817 6.006794 4.954198 0.000000 41 H 4.505055 6.274247 4.731539 2.501089 4.303173 42 H 6.196179 7.016371 4.496874 5.225379 4.234927 43 H 6.849394 5.675385 6.556178 8.260929 9.376050 44 H 7.091791 8.242784 3.648153 4.460351 6.724273 45 H 7.969213 6.710878 7.410514 9.223375 11.207413 46 H 5.514407 4.975483 4.242367 5.854030 9.416376 47 H 9.699683 8.514327 8.758643 10.638164 13.290782 48 H 7.822367 7.238234 6.324833 7.910670 11.840217 41 42 43 44 45 41 H 0.000000 42 H 5.990477 0.000000 43 H 10.432739 7.586288 0.000000 44 H 5.409566 4.166887 9.274056 0.000000 45 H 11.589740 9.339157 2.281808 10.238605 0.000000 46 H 8.334711 7.934952 4.777171 7.400081 4.298862 47 H 13.105295 11.247968 4.716336 11.431422 2.459520 48 H 10.352136 10.136071 6.331689 8.995741 4.963564 46 47 48 46 H 0.000000 47 H 4.962055 0.000000 48 H 2.484831 4.307672 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865861 0.0627985 0.0601860 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1523271668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0980691575 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000006 0.000007 0.000005 Rot= 1.000000 -0.000023 -0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2394 720. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263450 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 -0.000000113 -0.000001845 -0.000013045 2 9 0.000003508 -0.000000099 -0.000005651 3 9 -0.000014477 -0.000001038 -0.000000888 4 8 0.000004042 0.000005377 -0.000011990 5 7 -0.000002131 0.000013599 0.000018608 6 7 0.000004695 0.000002421 0.000004407 7 7 0.000003479 -0.000003756 -0.000004109 8 7 0.000003210 0.000004251 -0.000000040 9 7 -0.000009842 -0.000012724 -0.000000169 10 6 -0.000013537 -0.000014000 0.000018247 11 6 0.000001505 0.000015147 -0.000014385 12 6 0.000002081 -0.000006586 -0.000003888 13 6 0.000002298 0.000005095 -0.000012241 14 6 -0.000002298 -0.000001982 0.000004294 15 6 0.000005067 -0.000004249 0.000014859 16 6 0.000007597 -0.000001771 0.000016624 17 6 0.000007576 0.000000225 0.000007328 18 6 -0.000003314 0.000002754 -0.000005481 19 6 -0.000011673 -0.000000224 -0.000008106 20 6 -0.000013595 -0.000001650 0.000001420 21 6 0.000006898 -0.000017441 -0.000008318 22 6 0.000001712 -0.000006878 0.000000993 23 6 0.000024559 0.000004431 0.000008458 24 6 -0.000000655 -0.000001761 -0.000006379 25 6 -0.000004891 -0.000001782 0.000009868 26 6 0.000003135 0.000005255 -0.000008645 27 6 -0.000001312 -0.000002335 0.000004179 28 6 -0.000010622 -0.000003304 -0.000006530 29 6 0.000004418 -0.000001892 0.000002949 30 6 -0.000000351 -0.000008440 -0.000002834 31 6 0.000011616 0.000026847 -0.000008305 32 1 -0.000003497 -0.000000925 0.000005853 33 1 0.000000346 -0.000001143 -0.000001789 34 1 -0.000003408 -0.000002641 0.000001867 35 1 -0.000000867 0.000002892 0.000000463 36 1 -0.000002323 -0.000000206 -0.000002689 37 1 0.000000335 -0.000000758 -0.000004030 38 1 -0.000000586 0.000003312 0.000000619 39 1 -0.000000885 0.000001922 0.000001852 40 1 0.000003414 -0.000000507 0.000003719 41 1 0.000000078 0.000002392 0.000003177 42 1 -0.000001508 0.000002865 0.000005535 43 1 0.000002063 -0.000001733 -0.000002577 44 1 -0.000002121 0.000001897 0.000005003 45 1 0.000001461 -0.000001710 0.000000593 46 1 -0.000001247 0.000001870 -0.000003531 47 1 0.000001754 -0.000000967 -0.000002254 48 1 -0.000001591 0.000001797 -0.000003040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026847 RMS 0.000007017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018924 RMS 0.000003362 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.38D-08 DEPred=-1.84D-08 R= 7.49D-01 Trust test= 7.49D-01 RLast= 1.64D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00155 0.00349 0.00400 0.00613 0.00674 Eigenvalues --- 0.01011 0.01025 0.01330 0.01515 0.01704 Eigenvalues --- 0.01760 0.01803 0.01892 0.01990 0.02050 Eigenvalues --- 0.02059 0.02122 0.02130 0.02165 0.02168 Eigenvalues --- 0.02172 0.02178 0.02194 0.02197 0.02201 Eigenvalues --- 0.02222 0.02227 0.02243 0.02250 0.02261 Eigenvalues --- 0.02419 0.02460 0.02503 0.02583 0.02736 Eigenvalues --- 0.03379 0.04089 0.04908 0.05181 0.05546 Eigenvalues --- 0.05647 0.05689 0.05901 0.05938 0.06637 Eigenvalues --- 0.06983 0.07882 0.08507 0.09218 0.12715 Eigenvalues --- 0.14790 0.15847 0.15958 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16037 0.16077 0.16190 0.16414 0.16983 Eigenvalues --- 0.17379 0.19099 0.20378 0.21977 0.22366 Eigenvalues --- 0.22718 0.23390 0.23473 0.24071 0.24227 Eigenvalues --- 0.24453 0.24671 0.24759 0.24965 0.25003 Eigenvalues --- 0.25119 0.25155 0.25816 0.26014 0.27339 Eigenvalues --- 0.27541 0.29336 0.29501 0.29888 0.31427 Eigenvalues --- 0.32173 0.33098 0.33658 0.34235 0.34452 Eigenvalues --- 0.34462 0.34518 0.34766 0.34829 0.35329 Eigenvalues --- 0.35342 0.35395 0.35405 0.35460 0.35488 Eigenvalues --- 0.35562 0.35889 0.35894 0.36051 0.36153 Eigenvalues --- 0.36996 0.41100 0.41539 0.41684 0.42321 Eigenvalues --- 0.42851 0.43644 0.45107 0.45660 0.46125 Eigenvalues --- 0.46557 0.47013 0.47383 0.47421 0.47774 Eigenvalues --- 0.47925 0.48886 0.49112 0.49818 0.52070 Eigenvalues --- 0.52963 0.53644 0.55756 0.56631 0.60650 Eigenvalues --- 0.62701 0.65148 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.28023281D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.53127 -0.36336 -0.16790 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031492 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30554 -0.00001 0.00004 -0.00003 0.00001 3.30555 R2 3.23621 0.00000 -0.00001 0.00000 -0.00001 3.23620 R3 2.55786 -0.00001 0.00001 -0.00001 0.00000 2.55786 R4 2.53735 0.00001 -0.00001 0.00002 0.00001 2.53736 R5 2.66287 0.00002 -0.00002 0.00003 0.00001 2.66288 R6 1.84559 0.00000 -0.00000 0.00000 0.00000 1.84559 R7 2.55269 0.00000 -0.00001 0.00000 -0.00001 2.55268 R8 2.73025 -0.00000 -0.00000 0.00000 0.00000 2.73025 R9 2.53370 -0.00001 -0.00001 -0.00001 -0.00002 2.53369 R10 2.45205 -0.00000 -0.00002 0.00000 -0.00001 2.45204 R11 2.59995 -0.00001 0.00002 -0.00001 0.00001 2.59996 R12 2.50111 0.00000 -0.00001 0.00000 -0.00000 2.50111 R13 2.50221 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55798 -0.00001 0.00001 -0.00001 0.00000 2.55798 R15 2.19877 -0.00001 0.00000 -0.00001 -0.00000 2.19877 R16 2.94151 -0.00001 0.00003 -0.00003 0.00000 2.94151 R17 2.92869 -0.00001 -0.00001 -0.00001 -0.00002 2.92868 R18 2.89467 -0.00001 0.00001 -0.00003 -0.00002 2.89466 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83987 0.00001 -0.00001 0.00001 -0.00000 2.83987 R21 2.06882 0.00001 -0.00000 0.00001 0.00001 2.06883 R22 2.06448 -0.00000 0.00001 -0.00000 0.00000 2.06448 R23 2.05751 0.00000 -0.00000 0.00001 0.00000 2.05752 R24 2.63690 -0.00000 -0.00002 -0.00000 -0.00002 2.63688 R25 2.63786 -0.00001 0.00001 -0.00001 0.00000 2.63786 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06583 0.00000 0.00000 0.00000 0.00001 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61882 0.00000 0.00001 0.00001 0.00002 2.61884 R30 2.63049 0.00001 -0.00001 0.00001 -0.00000 2.63049 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59528 0.00000 -0.00000 0.00000 0.00000 2.59528 R33 2.77362 -0.00000 -0.00001 -0.00000 -0.00001 2.77361 R34 2.62428 -0.00000 -0.00001 -0.00001 -0.00002 2.62426 R35 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00001 -0.00001 0.00000 2.62266 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04235 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 -0.00000 -0.00000 -0.00000 -0.00000 2.65244 R41 2.65246 -0.00000 -0.00001 -0.00000 -0.00001 2.65245 R42 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61867 -0.00000 0.00001 -0.00001 -0.00000 2.61866 R44 2.05088 0.00000 -0.00000 0.00001 0.00000 2.05089 R45 2.61973 0.00000 0.00000 0.00000 0.00001 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 -0.00001 -0.00000 -0.00001 2.65197 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 -0.00000 -0.00000 -0.00001 2.65021 R50 2.05099 0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69957 0.00001 0.00000 0.00001 0.00001 2.69958 A1 1.56206 0.00000 -0.00001 0.00000 -0.00000 1.56205 A2 1.85976 0.00000 0.00002 0.00000 0.00002 1.85978 A3 2.09168 -0.00000 -0.00001 -0.00002 -0.00003 2.09165 A4 1.91267 0.00000 0.00001 0.00000 0.00001 1.91268 A5 2.26711 0.00000 0.00003 -0.00001 0.00002 2.26713 A6 1.95535 0.00000 0.00001 0.00000 0.00001 1.95536 A7 1.79111 -0.00000 0.00001 -0.00002 -0.00001 1.79110 A8 1.79066 0.00000 0.00001 -0.00002 -0.00001 1.79065 A9 1.87900 0.00000 0.00001 0.00002 0.00004 1.87903 A10 1.90091 0.00000 0.00001 0.00002 0.00002 1.90094 A11 1.93598 -0.00000 0.00000 0.00000 0.00000 1.93598 A12 1.92274 -0.00000 -0.00003 -0.00001 -0.00004 1.92270 A13 1.90961 -0.00000 -0.00001 -0.00001 -0.00002 1.90959 A14 1.91535 -0.00000 0.00001 -0.00001 -0.00000 1.91535 A15 1.94103 -0.00000 -0.00000 0.00000 -0.00000 1.94103 A16 1.94618 0.00000 -0.00002 0.00003 0.00001 1.94620 A17 1.85780 -0.00000 -0.00001 -0.00001 -0.00002 1.85778 A18 1.92591 -0.00000 0.00000 0.00000 0.00001 1.92592 A19 1.90683 0.00000 0.00001 -0.00001 0.00001 1.90684 A20 1.88361 -0.00000 0.00001 -0.00002 -0.00000 1.88361 A21 1.91743 -0.00000 0.00001 -0.00001 0.00000 1.91743 A22 1.90174 0.00000 -0.00001 0.00001 -0.00000 1.90174 A23 1.88252 0.00000 0.00001 -0.00001 -0.00000 1.88252 A24 1.89990 0.00000 -0.00001 0.00000 -0.00000 1.89990 A25 1.95500 -0.00000 0.00001 -0.00001 -0.00000 1.95499 A26 1.90660 0.00000 -0.00002 0.00002 0.00001 1.90660 A27 2.14234 -0.00001 0.00003 -0.00004 -0.00002 2.14233 A28 2.10620 0.00001 -0.00002 0.00003 0.00001 2.10621 A29 2.03459 0.00001 -0.00001 0.00002 0.00000 2.03460 A30 1.92337 -0.00000 0.00000 -0.00002 -0.00002 1.92335 A31 1.92851 0.00000 0.00001 0.00001 0.00002 1.92852 A32 1.92269 0.00000 0.00001 0.00002 0.00002 1.92271 A33 1.89845 0.00000 -0.00001 -0.00000 -0.00001 1.89844 A34 1.89644 0.00000 -0.00000 -0.00000 -0.00001 1.89643 A35 1.89371 -0.00000 -0.00000 -0.00000 -0.00001 1.89370 A36 1.98367 -0.00000 -0.00001 0.00000 -0.00001 1.98367 A37 2.12104 0.00000 -0.00003 0.00001 -0.00002 2.12102 A38 2.17843 -0.00000 0.00004 -0.00001 0.00002 2.17845 A39 2.08190 -0.00000 -0.00000 -0.00001 -0.00001 2.08189 A40 2.04591 0.00001 -0.00001 0.00002 0.00001 2.04592 A41 2.15535 -0.00000 0.00001 -0.00001 0.00000 2.15535 A42 2.13215 -0.00000 0.00000 -0.00001 -0.00001 2.13215 A43 2.05812 0.00000 -0.00000 0.00001 0.00001 2.05812 A44 2.09290 0.00000 -0.00000 0.00000 0.00000 2.09290 A45 2.00216 -0.00000 -0.00001 0.00000 -0.00001 2.00215 A46 2.07482 -0.00000 -0.00001 -0.00001 -0.00002 2.07480 A47 2.20612 0.00000 0.00002 0.00001 0.00003 2.20615 A48 2.04856 -0.00000 -0.00000 -0.00001 -0.00001 2.04856 A49 2.11129 -0.00000 -0.00000 -0.00001 -0.00002 2.11127 A50 2.12333 0.00000 0.00000 0.00002 0.00002 2.12336 A51 2.06628 -0.00000 0.00001 -0.00001 0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 0.00000 -0.00001 0.00001 0.00000 2.09464 A54 1.92665 0.00000 -0.00001 0.00001 0.00000 1.92665 A55 2.14135 0.00000 -0.00002 0.00002 0.00000 2.14135 A56 2.21516 -0.00000 0.00003 -0.00003 -0.00000 2.21515 A57 1.92152 -0.00000 0.00002 -0.00001 0.00001 1.92153 A58 2.10889 0.00000 -0.00002 0.00001 -0.00001 2.10888 A59 2.25271 0.00000 0.00000 -0.00000 0.00000 2.25271 A60 2.06873 -0.00000 0.00001 -0.00001 0.00000 2.06874 A61 2.08503 -0.00000 -0.00000 -0.00001 -0.00001 2.08502 A62 2.12942 0.00000 -0.00001 0.00002 0.00001 2.12942 A63 2.12449 0.00000 0.00001 -0.00000 0.00001 2.12451 A64 2.08285 0.00000 0.00000 0.00001 0.00001 2.08286 A65 2.07584 -0.00000 -0.00001 -0.00001 -0.00002 2.07582 A66 2.00348 0.00000 -0.00001 0.00002 0.00001 2.00349 A67 2.12245 0.00000 0.00001 -0.00000 0.00001 2.12246 A68 2.15723 -0.00000 -0.00000 -0.00002 -0.00002 2.15721 A69 2.10806 0.00000 0.00000 0.00000 0.00001 2.10806 A70 2.09969 -0.00000 0.00001 0.00000 0.00001 2.09970 A71 2.07537 -0.00000 -0.00001 -0.00000 -0.00001 2.07535 A72 2.10858 0.00000 0.00001 0.00000 0.00001 2.10859 A73 2.07375 0.00000 -0.00001 0.00001 0.00000 2.07375 A74 2.10085 -0.00000 -0.00000 -0.00001 -0.00001 2.10084 A75 2.08931 0.00000 0.00000 0.00001 0.00001 2.08932 A76 2.10127 -0.00000 -0.00000 -0.00001 -0.00001 2.10126 A77 2.09259 -0.00000 -0.00000 0.00000 -0.00000 2.09259 A78 2.08871 0.00000 -0.00000 0.00001 0.00000 2.08871 A79 2.10234 -0.00000 0.00001 -0.00001 -0.00000 2.10234 A80 2.09214 -0.00000 -0.00001 0.00000 -0.00000 2.09214 A81 2.09585 -0.00000 -0.00001 -0.00001 -0.00002 2.09584 A82 2.09321 0.00000 -0.00000 0.00001 0.00001 2.09322 A83 2.09412 0.00000 0.00001 -0.00000 0.00001 2.09413 A84 3.14167 -0.00000 -0.00003 -0.00001 -0.00004 3.14162 A85 3.14099 0.00002 -0.00024 0.00057 0.00033 3.14133 D1 0.00514 0.00000 0.00001 0.00003 0.00004 0.00518 D2 -3.12643 -0.00000 0.00002 -0.00003 -0.00001 -3.12643 D3 -0.00438 0.00000 -0.00001 -0.00002 -0.00002 -0.00440 D4 3.12609 -0.00000 0.00005 -0.00003 0.00002 3.12611 D5 -2.85327 0.00000 0.00014 0.00002 0.00016 -2.85311 D6 -0.76866 0.00000 0.00012 0.00002 0.00014 -0.76852 D7 1.34113 -0.00000 0.00014 0.00001 0.00016 1.34129 D8 3.00649 -0.00000 0.00013 -0.00005 0.00008 3.00657 D9 0.01304 0.00000 -0.00004 0.00012 0.00008 0.01312 D10 -1.01154 0.00000 -0.00011 0.00002 -0.00009 -1.01163 D11 1.06843 -0.00000 -0.00012 0.00002 -0.00010 1.06834 D12 3.13623 0.00000 -0.00014 0.00005 -0.00009 3.13614 D13 1.94779 -0.00000 0.00010 -0.00019 -0.00010 1.94769 D14 -2.25542 -0.00000 0.00009 -0.00019 -0.00010 -2.25552 D15 -0.18763 -0.00000 0.00007 -0.00017 -0.00010 -0.18772 D16 -0.02027 -0.00000 0.00005 -0.00014 -0.00009 -0.02036 D17 3.12986 0.00000 -0.00004 -0.00001 -0.00006 3.12980 D18 -2.99420 0.00000 -0.00014 0.00006 -0.00008 -2.99429 D19 0.15593 0.00000 -0.00023 0.00018 -0.00005 0.15587 D20 -0.00433 -0.00000 -0.00001 -0.00004 -0.00004 -0.00438 D21 3.12685 -0.00000 -0.00002 0.00003 0.00000 3.12686 D22 0.00085 0.00000 0.00000 0.00003 0.00003 0.00087 D23 -3.12774 0.00000 -0.00003 0.00003 0.00000 -3.12773 D24 -0.00196 -0.00000 0.00001 -0.00007 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0.00001 -0.00004 -0.00003 -3.12175 D61 1.06288 0.00000 0.00001 -0.00003 -0.00002 1.06286 D62 -1.02936 -0.00000 0.00001 -0.00004 -0.00003 -1.02939 D63 1.87845 0.00000 0.00017 0.00020 0.00037 1.87881 D64 -1.25197 0.00000 0.00019 0.00013 0.00032 -1.25165 D65 -2.23842 0.00000 0.00015 0.00023 0.00038 -2.23804 D66 0.91435 0.00000 0.00017 0.00016 0.00033 0.91468 D67 -0.15604 0.00000 0.00018 0.00021 0.00039 -0.15565 D68 2.99674 0.00000 0.00020 0.00014 0.00034 2.99708 D69 -0.00736 -0.00000 0.00003 -0.00001 0.00002 -0.00734 D70 3.12620 0.00000 0.00002 0.00000 0.00002 3.12622 D71 -3.13802 -0.00000 0.00002 -0.00003 -0.00000 -3.13802 D72 -0.00446 -0.00000 0.00001 -0.00001 -0.00000 -0.00446 D73 -3.12841 -0.00000 -0.00003 0.00000 -0.00002 -3.12843 D74 0.01977 -0.00000 -0.00003 -0.00001 -0.00004 0.01973 D75 0.00249 0.00000 -0.00002 0.00001 -0.00000 0.00249 D76 -3.13252 -0.00000 -0.00002 0.00000 -0.00001 -3.13253 D77 3.13664 0.00000 -0.00001 0.00001 0.00001 3.13664 D78 -0.00259 0.00000 -0.00001 0.00001 0.00001 -0.00259 D79 0.00293 0.00000 0.00000 -0.00000 0.00000 0.00293 D80 -3.13630 -0.00000 0.00001 -0.00000 0.00000 -3.13630 D81 0.00083 -0.00000 0.00001 -0.00001 0.00000 0.00084 D82 -3.14084 -0.00000 0.00001 -0.00001 -0.00000 -3.14084 D83 3.13571 0.00000 0.00001 0.00000 0.00002 3.13573 D84 -0.00596 0.00000 0.00001 0.00000 0.00001 -0.00595 D85 0.00303 -0.00000 0.00000 -0.00000 0.00000 0.00303 D86 -3.12626 -0.00000 -0.00006 0.00001 -0.00004 -3.12630 D87 3.13047 -0.00000 0.00003 -0.00000 0.00003 3.13050 D88 0.00118 0.00000 -0.00003 0.00001 -0.00002 0.00116 D89 -2.96605 -0.00000 -0.00045 -0.00006 -0.00052 -2.96656 D90 0.17755 -0.00000 -0.00044 -0.00005 -0.00050 0.17706 D91 0.19023 -0.00000 -0.00049 -0.00006 -0.00055 0.18968 D92 -2.94936 -0.00000 -0.00047 -0.00005 -0.00053 -2.94988 D93 -3.14082 -0.00000 0.00000 -0.00001 -0.00001 -3.14082 D94 0.00072 0.00000 -0.00001 0.00001 0.00000 0.00072 D95 -0.00161 -0.00000 -0.00000 -0.00000 -0.00001 -0.00161 D96 3.13993 0.00000 -0.00001 0.00001 -0.00000 3.13993 D97 3.13902 0.00000 -0.00001 0.00001 0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00001 -0.00000 -0.00252 D99 -0.00250 0.00000 -0.00000 0.00001 0.00001 -0.00249 D100 3.13915 0.00000 0.00001 -0.00000 0.00000 3.13915 D101 -3.13167 0.00000 -0.00002 0.00000 -0.00001 -3.13168 D102 0.02261 -0.00000 -0.00005 0.00000 -0.00005 0.02256 D103 0.00793 -0.00000 -0.00003 -0.00000 -0.00003 0.00789 D104 -3.12098 -0.00000 -0.00006 -0.00001 -0.00007 -3.12105 D105 3.13341 -0.00000 0.00001 -0.00001 0.00001 3.13342 D106 -0.00456 -0.00000 0.00001 -0.00000 0.00001 -0.00455 D107 -0.00624 0.00000 0.00003 0.00000 0.00003 -0.00621 D108 3.13898 0.00000 0.00003 0.00000 0.00003 3.13901 D109 -0.00431 0.00000 0.00001 0.00001 0.00002 -0.00429 D110 -3.13959 -0.00000 -0.00000 -0.00001 -0.00001 -3.13959 D111 3.12477 0.00000 0.00004 0.00002 0.00006 3.12483 D112 -0.01050 -0.00000 0.00003 -0.00000 0.00003 -0.01048 D113 0.00096 -0.00000 -0.00000 -0.00001 -0.00001 0.00095 D114 -3.13837 0.00000 -0.00001 0.00001 -0.00001 -3.13837 D115 3.13888 -0.00000 -0.00000 -0.00001 -0.00001 3.13887 D116 -0.00045 0.00000 -0.00001 0.00001 -0.00001 -0.00046 D117 -0.00109 -0.00000 0.00001 -0.00002 -0.00000 -0.00109 D118 -3.13990 -0.00000 0.00001 -0.00003 -0.00002 -3.13992 D119 3.13421 0.00000 0.00003 0.00000 0.00003 3.13424 D120 -0.00459 -0.00000 0.00002 -0.00001 0.00001 -0.00458 D121 0.00275 0.00000 -0.00002 0.00002 -0.00000 0.00275 D122 3.14156 0.00000 -0.00001 0.00003 0.00002 3.14158 D123 -3.14108 0.00000 -0.00001 0.00000 -0.00001 -3.14109 D124 -0.00228 0.00000 -0.00000 0.00001 0.00001 -0.00227 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001783 0.000006 NO RMS Displacement 0.000315 0.000004 NO Predicted change in Energy=-1.123443D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761773 -1.632013 2.627341 2 9 0 -3.562696 -1.018382 1.751348 3 9 0 -6.953565 -0.906875 -1.481047 4 8 0 -0.769957 0.275729 -1.203456 5 7 0 -2.139223 1.986209 0.763932 6 7 0 1.556423 -1.068405 0.257585 7 7 0 -1.855641 2.696703 -0.349394 8 7 0 -3.726483 3.486569 0.631704 9 7 0 8.613954 0.927241 -1.745977 10 6 0 -1.497913 -0.216080 -0.101699 11 6 0 -0.873030 -1.582412 0.305242 12 6 0 -1.382187 0.793833 1.068142 13 6 0 -2.971789 -0.418781 -0.466351 14 6 0 -0.802204 -2.536174 -0.888631 15 6 0 0.489368 -1.405625 0.914353 16 6 0 -3.934372 -0.803710 0.467642 17 6 0 -3.417800 -0.208364 -1.772232 18 6 0 2.655977 -0.963879 1.077944 19 6 0 -5.274493 -0.974394 0.158673 20 6 0 -4.752311 -0.368459 -2.134319 21 6 0 -3.261164 2.459160 1.325383 22 6 0 2.411840 -1.232724 2.402424 23 6 0 -5.660333 -0.749084 -1.156183 24 6 0 3.943160 -0.572050 0.491546 25 6 0 -2.836291 3.584907 -0.383277 26 6 0 5.139801 -0.646064 1.221407 27 6 0 3.982937 -0.108332 -0.832661 28 6 0 6.342767 -0.259971 0.652133 29 6 0 5.180507 0.278913 -1.413791 30 6 0 6.368065 0.206053 -0.671351 31 6 0 7.605849 0.603381 -1.263627 32 1 0 -1.530956 -2.008766 1.069370 33 1 0 -0.331726 1.063963 1.198781 34 1 0 -1.765836 0.383609 2.000877 35 1 0 -0.133759 -2.135224 -1.651970 36 1 0 -1.793950 -2.674862 -1.327125 37 1 0 -0.424358 -3.511163 -0.570085 38 1 0 -0.985565 1.225357 -1.277985 39 1 0 -2.686407 0.083110 -2.517827 40 1 0 -5.988715 -1.270035 0.918429 41 1 0 -5.088734 -0.203169 -3.152097 42 1 0 -3.687261 2.036274 2.224088 43 1 0 3.095088 -1.207925 3.240011 44 1 0 -2.900681 4.328378 -1.165664 45 1 0 5.137484 -1.019282 2.240496 46 1 0 3.057382 -0.054216 -1.395717 47 1 0 7.264504 -0.321567 1.221625 48 1 0 5.204114 0.639416 -2.437232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454766 0.000000 3 F 8.771038 4.686022 0.000000 4 O 4.545402 4.266729 6.301794 0.000000 5 N 4.997960 3.468260 6.048781 2.944698 0.000000 6 N 2.562200 5.332842 8.687279 3.058329 4.821291 7 N 5.869378 4.596631 6.344702 2.787337 1.350821 8 N 7.094145 4.644891 5.846377 4.734802 2.188141 9 N 9.345182 12.817469 15.677429 9.422132 11.092874 10 C 3.815587 2.888044 5.669562 1.409137 2.451667 11 C 2.840279 3.105424 6.373389 2.395721 3.814275 12 C 3.593382 2.916421 6.358539 2.409028 1.444786 13 C 4.998234 2.372105 4.137920 2.423578 2.826790 14 C 3.952922 4.110170 6.390994 2.829655 4.997052 15 C 1.749224 4.155687 7.834790 2.982946 4.293792 16 C 5.234899 1.353561 3.594934 3.737818 3.330765 17 C 6.233125 3.618389 3.615845 2.751168 3.589295 18 C 2.536738 6.255265 9.944595 4.298656 5.638756 19 C 6.554639 2.338546 2.347876 4.869194 4.354472 20 C 7.394261 4.115336 2.358426 4.140124 4.557692 21 C 5.883606 3.516485 5.730625 4.167555 1.340769 22 C 1.712524 6.013728 10.143881 5.040003 5.810194 23 C 7.505869 3.595322 1.342714 4.996825 4.854574 24 C 3.975722 7.623922 11.078892 5.079885 6.604110 25 C 7.016134 5.125871 6.191377 3.986614 2.087541 26 C 4.702751 8.726563 12.394384 6.454060 7.753859 27 C 4.966802 8.027570 10.984769 4.782781 6.664612 28 C 6.077124 9.995082 13.481891 7.370280 8.775077 29 C 6.285507 9.388540 12.192060 5.954181 7.825330 30 C 6.759465 10.295082 13.392536 7.158167 8.809253 31 C 8.184009 11.681464 14.639149 8.382429 10.049360 32 H 2.797467 2.360915 6.092903 3.311159 4.052543 33 H 3.241113 3.883382 7.410427 2.565950 2.075253 34 H 3.293022 2.292717 6.379787 3.357255 2.058586 35 H 4.400875 4.958581 6.931653 2.533497 5.181185 36 H 4.822557 3.917829 5.456289 3.125674 5.120284 37 H 3.893796 4.631649 7.088209 3.855016 5.911130 38 H 5.144835 4.566490 6.340715 0.976645 2.465614 39 H 6.426846 4.495222 4.501512 2.331835 3.832903 40 H 6.972841 2.577335 2.611572 5.841851 5.044362 41 H 8.346972 5.199725 2.601001 4.762182 5.369197 42 H 5.780385 3.093529 5.749686 4.833036 2.128610 43 H 2.449403 6.824817 11.106504 6.073237 6.612977 44 H 7.957809 6.126586 6.628213 4.578797 3.128724 45 H 4.435305 8.713919 12.651323 6.959577 8.010223 46 H 4.893287 7.393177 10.047555 3.846343 5.985994 47 H 6.780768 10.862523 14.484492 8.413700 9.693575 48 H 7.109408 9.856443 12.292862 6.110974 8.123171 6 7 8 9 10 6 N 0.000000 7 N 5.117288 0.000000 8 N 6.985474 2.255325 0.000000 9 N 7.602999 10.709521 12.825361 0.000000 10 C 3.191318 2.945103 4.383379 10.308282 0.000000 11 C 2.483690 4.439020 5.826091 10.025403 1.556580 12 C 3.572165 2.419604 3.596808 10.385562 1.549789 13 C 4.631500 3.311451 4.126384 11.733654 1.531786 14 C 3.005209 5.365026 6.865585 10.069474 2.546784 15 C 1.297563 4.891342 6.464275 8.861631 2.529163 16 C 5.501184 4.152297 4.298445 12.859113 2.570173 17 C 5.440838 3.592245 4.418905 12.085255 2.544937 18 C 1.375840 5.982629 7.793678 6.859180 4.382415 19 C 6.832279 5.042186 4.745555 14.146832 3.860750 20 C 6.783160 4.579507 4.854323 13.434533 3.840035 21 C 6.065727 2.199273 1.324116 12.361167 3.507496 22 C 2.314968 6.420615 7.942681 7.767940 4.752932 23 C 7.360861 5.196157 4.987692 14.384477 4.326866 24 C 2.449004 6.709547 8.678448 5.391725 5.484882 25 C 6.431170 1.323528 1.353624 11.833353 4.039560 26 C 3.734691 7.910607 9.799866 4.832224 6.781942 27 C 2.828135 6.495442 8.631503 4.832480 5.530429 28 C 4.870146 8.772621 10.743685 3.509799 7.876957 29 C 4.212214 7.515719 9.685431 3.509876 6.824068 30 C 5.063503 8.598624 10.693906 2.592093 7.897868 31 C 6.457903 9.733325 11.845961 1.163538 9.214124 32 H 3.327940 4.925419 5.933851 10.930028 2.141545 33 H 2.999658 2.717536 4.208915 9.418890 2.165583 34 H 4.023035 3.298825 3.917542 11.048732 2.202779 35 H 2.764276 5.292363 7.051765 9.268765 2.819109 36 H 4.039432 5.460172 6.747957 11.021571 2.763135 37 H 3.252015 6.374549 7.830490 10.137713 3.497067 38 H 3.752468 1.945295 4.033934 9.615542 1.929739 39 H 5.199087 3.496161 4.752350 11.358102 2.709190 40 H 7.576707 5.867256 5.274959 15.005500 4.724276 41 H 7.518821 5.168877 5.457750 13.820949 4.711591 42 H 6.403310 3.227043 2.154201 12.973482 3.908404 43 H 3.358843 7.255320 8.681899 7.738016 5.765973 44 H 7.142596 2.102562 2.149679 12.020454 4.873590 45 H 4.093696 8.331858 10.072775 5.636201 7.082337 46 H 2.452522 5.727141 7.916338 5.653444 4.738291 47 H 5.836894 9.734223 11.646961 3.491017 8.862408 48 H 4.846065 7.644059 9.863073 3.491086 7.148690 11 12 13 14 15 11 C 0.000000 12 C 2.547116 0.000000 13 C 2.520750 2.520305 0.000000 14 C 1.529710 3.905674 3.060844 0.000000 15 C 1.502796 2.892056 3.854842 2.489387 0.000000 16 C 3.163000 3.070243 1.395378 3.827713 4.486795 17 C 3.560865 3.635360 1.395897 3.611204 4.890515 18 C 3.665179 4.404137 5.861205 4.277680 2.217228 19 C 4.445678 4.370791 2.449859 4.851533 5.829160 20 C 4.740671 4.792121 2.440269 4.674834 6.151854 21 C 4.803975 2.523894 3.402439 5.991803 5.401111 22 C 3.912905 4.503541 6.154334 4.781224 2.437242 23 C 5.074295 5.062682 2.795218 5.183309 6.522039 24 C 4.924553 5.527877 6.982662 5.318003 3.578029 25 C 5.570425 3.465707 4.006842 6.469970 6.135899 26 C 6.153880 6.680802 8.288429 6.582719 4.722048 27 C 5.200784 5.762943 6.971282 5.366109 4.115830 28 C 7.344175 7.807592 9.382813 7.655434 5.970223 29 C 6.562386 7.035204 8.236768 6.632747 5.501337 30 C 7.522353 7.964781 9.362975 7.679829 6.298496 31 C 8.895529 9.287530 10.656777 8.982916 7.708697 32 H 1.094777 2.806545 2.638653 2.154764 2.114123 33 H 2.845122 1.092476 3.455593 4.188033 2.618007 34 H 2.745454 1.088790 2.861008 4.219357 3.076985 35 H 2.163979 4.187716 3.522255 1.090993 2.739820 36 H 2.169369 4.235410 2.686659 1.093193 3.442197 37 H 2.165083 4.704702 4.007866 1.093089 2.733448 38 H 3.225343 2.418230 2.703151 3.786070 3.728785 39 H 3.745934 3.881404 2.131172 3.614575 4.907315 40 H 5.161765 5.049957 3.426966 5.636353 6.479503 41 H 5.623848 5.704641 3.426541 5.379640 7.006935 42 H 4.969583 2.862383 3.711826 6.238578 5.568330 43 H 4.949653 5.363771 7.153101 5.830851 3.498221 44 H 6.419686 4.448451 4.798918 7.183483 6.978373 45 H 6.339447 6.867889 8.570176 6.882753 4.849010 46 H 4.547173 5.147773 6.111263 4.616672 3.709101 47 H 8.285466 8.719687 10.374989 8.627250 6.868193 48 H 7.027757 7.462631 8.476411 6.968386 6.135483 16 17 18 19 20 16 C 0.000000 17 C 2.374514 0.000000 18 C 6.620486 6.751672 0.000000 19 C 1.385828 2.786127 7.983579 0.000000 20 C 2.762004 1.391998 8.096660 2.428507 0.000000 21 C 3.440240 4.090897 6.840393 4.147771 4.710466 22 C 6.648447 7.243050 1.373364 8.011296 8.523735 23 C 2.370386 2.387645 8.613854 1.388698 1.387851 24 C 7.880974 7.709779 1.467730 9.232433 9.085584 25 C 4.603238 4.081207 7.279535 5.198632 4.729312 26 C 9.106790 9.076672 2.508180 10.473525 10.449490 27 C 8.053455 7.460812 2.478547 9.350552 8.835528 28 C 10.293167 10.057280 3.777462 11.649663 11.440142 29 C 9.369786 8.619560 3.758527 10.646617 9.979937 30 C 10.414276 9.856309 4.267127 11.731648 11.230900 31 C 11.753889 11.065191 5.695656 13.054330 12.426854 32 H 2.755113 3.856985 4.315353 3.989156 4.830254 33 H 4.123327 4.468734 3.612910 5.446804 5.718650 34 H 2.909139 4.161222 4.713805 4.189101 5.156015 35 H 4.550863 3.809486 4.075182 5.572531 4.968415 36 H 3.362113 2.986406 5.339819 4.148900 3.837050 37 H 4.552733 4.616745 4.323554 5.521783 5.572665 38 H 3.982435 2.866287 4.858393 5.029692 4.178748 39 H 3.355129 1.084345 6.524326 3.870421 2.149175 40 H 2.154297 3.869937 8.651583 1.083857 3.414792 41 H 3.846520 2.167043 8.857340 3.404482 1.084608 42 H 3.348384 4.591468 7.109939 3.981127 5.090460 43 H 7.567214 8.278854 2.219665 8.921831 9.548288 44 H 5.484025 4.606231 7.994887 5.958880 5.140730 45 H 9.245975 9.484327 2.740889 10.618157 10.833772 46 H 7.274509 6.487951 2.666011 8.525433 7.850834 47 H 11.234580 11.094486 4.655291 12.600893 12.476715 48 H 9.697054 8.688980 4.628177 10.915325 10.011892 21 22 23 24 25 21 C 0.000000 22 C 6.853685 0.000000 23 C 4.712432 8.835020 0.000000 24 C 7.860395 2.536313 9.745432 0.000000 25 C 2.089819 7.649351 5.230304 8.000410 0.000000 26 C 8.957088 3.029974 11.059224 1.403611 9.170286 27 C 7.982868 3.768074 9.669948 1.403618 7.768129 28 C 10.004121 4.411571 12.148401 2.425138 10.005511 29 C 9.138838 4.951168 10.892519 2.426000 8.732732 30 C 10.088879 5.212475 12.075997 2.799632 9.809169 31 C 11.324260 6.617322 13.335378 4.228187 10.895081 32 H 4.798075 4.233783 4.857123 5.688935 5.924800 33 H 3.247184 3.775008 6.101397 4.631563 3.889846 34 H 2.645791 4.497415 5.139760 5.981973 4.132599 35 H 6.305051 4.871621 5.719285 4.864097 6.452376 36 H 5.962105 5.803272 4.322819 6.375250 6.415764 37 H 6.876410 4.697991 5.948784 5.370350 7.497101 38 H 3.671260 5.579421 5.076092 5.536628 3.129403 39 H 4.554803 7.206415 3.375035 7.310043 4.103821 40 H 4.638108 8.530707 2.164079 9.965519 5.933185 41 H 5.520493 9.389957 2.146725 9.746144 5.204746 42 H 1.080768 6.922224 4.803901 8.247932 3.149725 43 H 7.583881 1.081201 9.807877 2.945781 8.442790 44 H 3.135162 8.478206 5.778961 8.578969 1.081214 45 H 9.136425 2.738779 11.322689 2.164544 9.574122 46 H 7.324307 4.028831 8.748645 2.148143 7.000259 47 H 10.887281 5.076696 13.148694 3.409851 10.948164 48 H 9.440852 5.892706 11.027477 3.411070 8.805837 26 27 28 29 30 26 C 0.000000 27 C 2.417991 0.000000 28 C 1.385737 2.792204 0.000000 29 C 2.793117 1.386306 2.430902 0.000000 30 C 2.411902 2.411160 1.403364 1.402433 0.000000 31 C 3.717244 3.717224 2.451712 2.451553 1.428555 32 H 6.810218 6.134525 8.076378 7.512876 8.386302 33 H 5.732566 4.910942 6.826455 6.150330 7.008610 34 H 7.025355 6.428012 8.245165 7.740969 8.563450 35 H 6.187433 4.661196 7.125367 5.841764 6.979750 36 H 7.660805 6.340662 8.715235 7.574652 8.680334 37 H 6.509847 5.574268 7.606448 6.818433 7.743705 38 H 6.875266 5.163628 7.722435 6.239763 7.448682 39 H 8.704200 6.881613 9.575612 7.946420 9.241648 40 H 11.150112 10.190669 12.375646 11.514774 12.545767 41 H 11.133131 9.363973 12.048013 10.426477 11.729441 42 H 9.279942 8.530826 10.408902 9.744732 10.622752 43 H 2.927679 4.310921 4.259478 5.312018 5.292492 44 H 9.751539 8.196309 10.478486 9.042419 10.156159 45 H 1.085284 3.406920 2.133579 3.878269 3.390373 46 H 3.396481 1.084718 3.876826 2.149177 3.398980 47 H 2.149340 3.877402 1.085226 3.413069 2.159942 48 H 3.878432 2.150593 3.413152 1.085335 2.158916 31 32 33 34 35 31 C 0.000000 32 H 9.785060 0.000000 33 H 8.323503 3.300994 0.000000 34 H 9.926418 2.578048 1.778457 0.000000 35 H 8.219021 3.061674 4.289612 4.727736 0.000000 36 H 9.955257 2.501207 4.743112 4.520025 1.775660 37 H 9.049570 2.483862 4.906042 4.855786 1.774298 38 H 8.613911 4.033247 2.566695 3.473946 3.486968 39 H 10.381438 4.310336 4.507746 4.621303 3.490950 40 H 13.895440 4.521076 6.125983 4.662504 6.452598 41 H 12.859599 5.808507 6.569999 6.159473 5.525848 42 H 11.905951 4.727089 3.640914 2.544209 6.712123 43 H 6.626504 5.172360 4.590333 5.262795 5.934376 44 H 11.147752 6.857909 4.779804 5.184213 7.047731 45 H 4.583093 6.842419 5.944522 7.048499 6.647001 46 H 4.597655 5.563252 4.412233 5.915401 3.818330 47 H 2.673673 8.957117 7.721589 9.091289 8.141327 48 H 2.673383 8.041785 6.636743 8.266950 6.066973 36 37 38 39 40 36 H 0.000000 37 H 1.774342 0.000000 38 H 3.983417 4.821898 0.000000 39 H 3.133794 4.672191 2.394744 0.000000 40 H 4.961059 6.180647 6.006891 4.954200 0.000000 41 H 4.505041 6.274234 4.731699 2.501085 4.303180 42 H 6.196010 7.016266 4.496806 5.225162 4.234751 43 H 6.849330 5.675230 6.556286 8.261063 9.375984 44 H 7.091988 8.242893 3.648154 4.460556 6.724703 45 H 7.969544 6.711403 7.410117 9.223350 11.207276 46 H 5.514337 4.975407 4.242239 5.853982 9.416229 47 H 9.699985 8.514831 8.758120 10.638041 13.290574 48 H 7.822383 7.238318 6.324501 7.910519 11.840013 41 42 43 44 45 41 H 0.000000 42 H 5.990208 0.000000 43 H 10.432810 7.586645 0.000000 44 H 5.410028 4.166877 9.274151 0.000000 45 H 11.589721 9.338780 2.281665 10.237748 0.000000 46 H 8.334642 7.934945 4.777284 7.399904 4.298862 47 H 13.105188 11.247467 4.716306 11.430316 2.459496 48 H 10.351990 10.135861 6.331805 8.995167 4.963553 46 47 48 46 H 0.000000 47 H 4.962039 0.000000 48 H 2.484822 4.307660 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865659 0.0628019 0.0601872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1571196350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1028621581 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000023 -0.000024 -0.000008 Rot= 1.000000 -0.000018 -0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1609 963. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263451 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003628 0.000002497 -0.000013536 2 9 -0.000002067 -0.000001198 -0.000003802 3 9 -0.000009371 -0.000000349 0.000001209 4 8 0.000003739 0.000003034 -0.000009180 5 7 0.000002914 0.000001748 0.000012003 6 7 0.000008080 0.000004735 0.000002034 7 7 0.000006248 0.000006984 0.000001016 8 7 0.000004222 -0.000001462 -0.000002650 9 7 -0.000007614 0.000000960 0.000000072 10 6 -0.000009088 -0.000014356 0.000017709 11 6 -0.000000726 0.000012908 -0.000014183 12 6 0.000000982 -0.000003592 -0.000000917 13 6 0.000003370 0.000005971 -0.000017557 14 6 -0.000001391 -0.000004188 0.000000608 15 6 0.000002850 -0.000009165 0.000020002 16 6 -0.000001217 -0.000003731 0.000017531 17 6 0.000005633 0.000001389 0.000006579 18 6 -0.000010373 0.000000982 -0.000008131 19 6 -0.000002330 -0.000000097 0.000000365 20 6 -0.000012280 -0.000001105 0.000003545 21 6 0.000005422 -0.000010580 0.000002138 22 6 0.000005557 -0.000007695 0.000002282 23 6 0.000017388 0.000004319 -0.000000069 24 6 0.000001979 0.000000303 -0.000003609 25 6 -0.000010972 0.000000699 0.000003710 26 6 0.000005900 0.000002394 -0.000005220 27 6 -0.000002056 -0.000000392 -0.000005275 28 6 -0.000008117 -0.000003012 -0.000000435 29 6 0.000001537 -0.000000824 0.000003514 30 6 -0.000000026 0.000003308 -0.000004915 31 6 0.000007507 0.000000100 -0.000008433 32 1 0.000000314 -0.000001417 0.000002428 33 1 -0.000001133 -0.000000166 -0.000001266 34 1 -0.000001295 -0.000002889 0.000000649 35 1 0.000000136 0.000002992 -0.000000808 36 1 -0.000000665 0.000000602 -0.000000657 37 1 -0.000000200 0.000001102 -0.000003055 38 1 -0.000002437 0.000001521 0.000001532 39 1 0.000000067 0.000001424 0.000002191 40 1 0.000001499 -0.000000849 0.000003104 41 1 -0.000000805 0.000002328 0.000002311 42 1 -0.000000203 0.000004110 0.000005591 43 1 0.000002411 -0.000002107 -0.000002739 44 1 -0.000000861 0.000001552 0.000004038 45 1 0.000001276 -0.000001613 -0.000001732 46 1 0.000000137 0.000001219 -0.000001966 47 1 0.000001918 -0.000000700 -0.000002293 48 1 -0.000002231 0.000002303 -0.000003735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020002 RMS 0.000005726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011363 RMS 0.000002438 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.13D-08 DEPred=-1.12D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.49D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00157 0.00296 0.00372 0.00630 0.00668 Eigenvalues --- 0.01012 0.01025 0.01332 0.01516 0.01729 Eigenvalues --- 0.01767 0.01815 0.01887 0.02013 0.02049 Eigenvalues --- 0.02059 0.02122 0.02129 0.02165 0.02168 Eigenvalues --- 0.02172 0.02179 0.02195 0.02197 0.02201 Eigenvalues --- 0.02222 0.02228 0.02243 0.02250 0.02262 Eigenvalues --- 0.02423 0.02502 0.02569 0.02598 0.02744 Eigenvalues --- 0.03973 0.04252 0.04941 0.05193 0.05579 Eigenvalues --- 0.05640 0.05683 0.05909 0.06522 0.06683 Eigenvalues --- 0.06998 0.07870 0.08579 0.09217 0.12741 Eigenvalues --- 0.14733 0.15914 0.15959 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16005 Eigenvalues --- 0.16014 0.16071 0.16212 0.16393 0.16920 Eigenvalues --- 0.17368 0.19113 0.20399 0.22008 0.22379 Eigenvalues --- 0.22725 0.23319 0.23533 0.24026 0.24106 Eigenvalues --- 0.24576 0.24689 0.24882 0.24905 0.25004 Eigenvalues --- 0.25151 0.25387 0.25845 0.25915 0.27311 Eigenvalues --- 0.27482 0.29068 0.29353 0.30142 0.31619 Eigenvalues --- 0.32426 0.33128 0.33691 0.34247 0.34452 Eigenvalues --- 0.34469 0.34557 0.34624 0.34824 0.35318 Eigenvalues --- 0.35343 0.35359 0.35421 0.35460 0.35500 Eigenvalues --- 0.35571 0.35886 0.35904 0.36136 0.36236 Eigenvalues --- 0.36824 0.41111 0.41549 0.41671 0.42328 Eigenvalues --- 0.42856 0.43133 0.44881 0.45367 0.46198 Eigenvalues --- 0.46524 0.47083 0.47375 0.47544 0.47874 Eigenvalues --- 0.48063 0.49077 0.49344 0.51790 0.52312 Eigenvalues --- 0.53269 0.54485 0.55285 0.56373 0.60988 Eigenvalues --- 0.62980 0.65132 1.26050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.24999729D-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: 1.83322 -0.83322 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032160 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30555 -0.00001 0.00001 -0.00003 -0.00002 3.30553 R2 3.23620 0.00000 -0.00001 0.00001 -0.00000 3.23620 R3 2.55786 -0.00001 0.00000 -0.00001 -0.00001 2.55785 R4 2.53736 0.00001 0.00001 0.00001 0.00002 2.53739 R5 2.66288 0.00001 0.00001 0.00001 0.00002 2.66291 R6 1.84559 0.00000 0.00000 -0.00000 0.00000 1.84559 R7 2.55268 0.00001 -0.00000 0.00001 0.00001 2.55269 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53369 -0.00000 -0.00001 -0.00000 -0.00002 2.53367 R10 2.45204 0.00000 -0.00001 0.00001 -0.00000 2.45203 R11 2.59996 -0.00001 0.00001 -0.00002 -0.00001 2.59995 R12 2.50111 0.00000 -0.00000 0.00001 0.00000 2.50111 R13 2.50222 0.00000 0.00000 0.00001 0.00001 2.50223 R14 2.55798 -0.00001 0.00000 -0.00001 -0.00001 2.55797 R15 2.19877 -0.00001 -0.00000 -0.00000 -0.00001 2.19876 R16 2.94151 -0.00001 0.00000 -0.00002 -0.00002 2.94149 R17 2.92868 -0.00000 -0.00002 -0.00000 -0.00002 2.92866 R18 2.89466 -0.00000 -0.00002 -0.00001 -0.00002 2.89463 R19 2.89073 0.00000 -0.00000 -0.00000 -0.00001 2.89073 R20 2.83987 0.00000 -0.00000 0.00001 0.00001 2.83988 R21 2.06883 0.00000 0.00001 0.00000 0.00001 2.06884 R22 2.06448 -0.00000 0.00000 -0.00001 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63688 0.00001 -0.00002 0.00002 0.00000 2.63689 R25 2.63786 -0.00001 0.00000 -0.00001 -0.00001 2.63785 R26 2.06168 0.00000 -0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00001 -0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61884 -0.00000 0.00001 -0.00000 0.00001 2.61884 R30 2.63049 0.00000 -0.00000 0.00001 0.00001 2.63050 R31 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R32 2.59528 0.00000 0.00000 0.00001 0.00001 2.59529 R33 2.77361 0.00000 -0.00001 0.00001 -0.00000 2.77361 R34 2.62426 0.00000 -0.00001 0.00000 -0.00001 2.62425 R35 2.04819 0.00000 -0.00000 0.00000 -0.00000 2.04819 R36 2.62266 -0.00001 0.00000 -0.00001 -0.00001 2.62265 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65244 0.00000 -0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 -0.00001 0.00000 -0.00001 2.65245 R42 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R43 2.61866 -0.00001 -0.00000 -0.00001 -0.00001 2.61866 R44 2.05089 0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00001 -0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 0.00000 2.04982 R47 2.65197 0.00000 -0.00001 0.00000 -0.00000 2.65197 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 -0.00001 -0.00000 -0.00001 2.65021 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00001 -0.00000 0.00001 2.69959 A1 1.56205 0.00000 -0.00000 0.00000 0.00000 1.56206 A2 1.85978 -0.00000 0.00002 -0.00002 0.00000 1.85978 A3 2.09165 0.00000 -0.00002 0.00001 -0.00001 2.09164 A4 1.91268 -0.00000 0.00001 -0.00001 -0.00000 1.91268 A5 2.26713 -0.00000 0.00001 -0.00001 0.00000 2.26713 A6 1.95536 0.00000 0.00001 -0.00000 0.00001 1.95537 A7 1.79110 -0.00000 -0.00001 0.00001 0.00000 1.79110 A8 1.79065 0.00000 -0.00001 0.00001 0.00000 1.79065 A9 1.87903 0.00000 0.00003 -0.00001 0.00002 1.87905 A10 1.90094 0.00000 0.00002 -0.00001 0.00001 1.90094 A11 1.93598 -0.00000 0.00000 -0.00004 -0.00004 1.93594 A12 1.92270 -0.00000 -0.00003 0.00002 -0.00001 1.92269 A13 1.90959 0.00000 -0.00001 0.00003 0.00002 1.90961 A14 1.91535 0.00000 -0.00000 0.00001 0.00001 1.91535 A15 1.94103 -0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94620 0.00000 0.00001 0.00002 0.00003 1.94623 A17 1.85778 -0.00000 -0.00002 0.00001 -0.00001 1.85777 A18 1.92592 -0.00000 0.00000 -0.00001 -0.00000 1.92592 A19 1.90684 0.00000 0.00001 -0.00000 0.00000 1.90684 A20 1.88361 -0.00000 -0.00000 -0.00002 -0.00002 1.88359 A21 1.91743 0.00000 0.00000 -0.00001 -0.00001 1.91742 A22 1.90174 -0.00000 -0.00000 -0.00001 -0.00001 1.90173 A23 1.88252 0.00000 -0.00000 0.00001 0.00001 1.88252 A24 1.89990 0.00000 -0.00000 0.00000 -0.00000 1.89990 A25 1.95499 -0.00000 -0.00000 -0.00000 -0.00000 1.95499 A26 1.90660 0.00000 0.00000 0.00001 0.00002 1.90662 A27 2.14233 -0.00000 -0.00001 0.00000 -0.00001 2.14231 A28 2.10621 -0.00000 0.00001 -0.00001 -0.00000 2.10621 A29 2.03460 0.00000 0.00000 0.00001 0.00001 2.03461 A30 1.92335 -0.00000 -0.00001 -0.00001 -0.00002 1.92333 A31 1.92852 0.00000 0.00001 -0.00000 0.00001 1.92854 A32 1.92271 0.00000 0.00002 0.00000 0.00002 1.92273 A33 1.89844 0.00000 -0.00001 0.00000 -0.00000 1.89844 A34 1.89643 0.00000 -0.00001 0.00000 -0.00000 1.89643 A35 1.89370 -0.00000 -0.00000 0.00000 -0.00000 1.89370 A36 1.98367 0.00000 -0.00000 0.00001 0.00000 1.98367 A37 2.12102 0.00001 -0.00002 0.00001 -0.00000 2.12102 A38 2.17845 -0.00001 0.00002 -0.00002 0.00000 2.17845 A39 2.08189 0.00000 -0.00001 0.00002 0.00001 2.08189 A40 2.04592 0.00000 0.00001 -0.00000 0.00000 2.04592 A41 2.15535 -0.00000 0.00000 -0.00001 -0.00001 2.15535 A42 2.13215 -0.00000 -0.00001 -0.00000 -0.00001 2.13214 A43 2.05812 -0.00000 0.00001 -0.00000 0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00215 0.00000 -0.00001 0.00000 -0.00001 2.00214 A46 2.07480 -0.00000 -0.00001 -0.00000 -0.00002 2.07479 A47 2.20615 0.00000 0.00002 0.00000 0.00003 2.20618 A48 2.04856 -0.00000 -0.00001 0.00000 -0.00001 2.04855 A49 2.11127 -0.00000 -0.00001 -0.00000 -0.00002 2.11125 A50 2.12336 0.00000 0.00002 0.00000 0.00002 2.12338 A51 2.06628 -0.00000 0.00000 -0.00001 -0.00001 2.06628 A52 2.12226 0.00000 -0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 0.00000 0.00000 0.00001 0.00001 2.09465 A54 1.92665 -0.00000 0.00000 -0.00000 0.00000 1.92665 A55 2.14135 0.00001 0.00000 0.00002 0.00002 2.14137 A56 2.21515 -0.00000 -0.00000 -0.00002 -0.00002 2.21513 A57 1.92153 -0.00000 0.00001 -0.00001 -0.00000 1.92153 A58 2.10888 0.00000 -0.00001 0.00001 -0.00001 2.10887 A59 2.25271 0.00000 0.00000 0.00000 0.00001 2.25272 A60 2.06874 -0.00000 0.00000 -0.00001 -0.00000 2.06873 A61 2.08502 -0.00000 -0.00001 -0.00000 -0.00001 2.08501 A62 2.12942 0.00000 0.00000 0.00001 0.00002 2.12944 A63 2.12451 -0.00000 0.00001 0.00000 0.00001 2.12452 A64 2.08286 0.00000 0.00000 -0.00000 0.00000 2.08286 A65 2.07582 -0.00000 -0.00001 -0.00000 -0.00001 2.07581 A66 2.00349 -0.00000 0.00001 -0.00001 -0.00000 2.00349 A67 2.12246 0.00000 0.00001 0.00000 0.00001 2.12248 A68 2.15721 0.00000 -0.00002 0.00001 -0.00001 2.15720 A69 2.10806 0.00000 0.00001 0.00000 0.00001 2.10807 A70 2.09970 -0.00000 0.00001 0.00000 0.00001 2.09971 A71 2.07535 -0.00000 -0.00001 -0.00000 -0.00002 2.07534 A72 2.10859 -0.00000 0.00001 -0.00000 0.00001 2.10860 A73 2.07375 0.00000 0.00000 0.00001 0.00001 2.07376 A74 2.10084 -0.00000 -0.00001 -0.00000 -0.00001 2.10083 A75 2.08932 0.00000 0.00001 0.00000 0.00001 2.08933 A76 2.10126 -0.00000 -0.00001 -0.00000 -0.00001 2.10125 A77 2.09259 -0.00000 -0.00000 0.00000 0.00000 2.09259 A78 2.08871 0.00000 0.00000 0.00001 0.00001 2.08872 A79 2.10234 -0.00000 -0.00000 -0.00001 -0.00001 2.10233 A80 2.09214 0.00000 -0.00000 0.00000 0.00000 2.09214 A81 2.09584 -0.00000 -0.00001 -0.00000 -0.00002 2.09582 A82 2.09322 0.00000 0.00001 0.00001 0.00001 2.09323 A83 2.09413 -0.00000 0.00001 -0.00000 0.00000 2.09413 A84 3.14162 0.00000 -0.00004 0.00001 -0.00002 3.14160 A85 3.14133 -0.00000 0.00028 -0.00035 -0.00008 3.14125 D1 0.00518 -0.00000 0.00003 -0.00012 -0.00008 0.00510 D2 -3.12643 -0.00000 -0.00001 -0.00007 -0.00008 -3.12651 D3 -0.00440 0.00000 -0.00002 0.00012 0.00010 -0.00430 D4 3.12611 0.00000 0.00002 0.00004 0.00006 3.12616 D5 -2.85311 -0.00000 0.00013 -0.00003 0.00010 -2.85301 D6 -0.76852 -0.00000 0.00012 -0.00002 0.00010 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1.21238 -0.00000 -0.00002 0.00000 -0.00002 1.21236 D44 -0.89788 -0.00000 -0.00002 -0.00002 -0.00004 -0.89792 D45 -0.88614 0.00000 -0.00006 0.00004 -0.00002 -0.88615 D46 -2.96724 0.00000 -0.00006 0.00006 0.00000 -2.96724 D47 1.20569 0.00000 -0.00006 0.00004 -0.00002 1.20567 D48 -3.05716 0.00000 -0.00003 0.00003 -0.00000 -3.05716 D49 0.07309 -0.00000 -0.00001 0.00000 -0.00001 0.07308 D50 1.15561 0.00000 -0.00006 0.00004 -0.00001 1.15559 D51 -1.99733 0.00000 -0.00004 0.00002 -0.00002 -1.99735 D52 -0.95589 -0.00000 -0.00000 -0.00001 -0.00001 -0.95590 D53 2.17436 -0.00000 0.00002 -0.00003 -0.00002 2.17434 D54 1.11580 0.00000 -0.00001 -0.00003 -0.00003 1.11576 D55 -0.98277 0.00000 0.00001 -0.00003 -0.00002 -0.98279 D56 -3.07503 0.00000 -0.00001 -0.00003 -0.00004 -3.07507 D57 -1.05350 -0.00000 -0.00002 -0.00005 -0.00007 -1.05357 D58 3.13111 -0.00000 -0.00001 -0.00005 -0.00006 3.13106 D59 1.03886 -0.00000 -0.00003 -0.00005 -0.00008 1.03878 D60 -3.12175 0.00000 -0.00003 -0.00002 -0.00005 -3.12180 D61 1.06286 0.00000 -0.00001 -0.00002 -0.00003 1.06283 D62 -1.02939 0.00000 -0.00003 -0.00002 -0.00005 -1.02945 D63 1.87881 0.00000 0.00030 0.00001 0.00031 1.87912 D64 -1.25165 0.00000 0.00026 0.00006 0.00032 -1.25133 D65 -2.23804 0.00000 0.00032 0.00002 0.00033 -2.23771 D66 0.91468 0.00000 0.00027 0.00007 0.00034 0.91502 D67 -0.15565 0.00000 0.00032 -0.00000 0.00032 -0.15532 D68 2.99708 0.00000 0.00028 0.00005 0.00033 2.99740 D69 -0.00734 -0.00000 0.00002 -0.00002 -0.00001 -0.00735 D70 3.12622 -0.00000 0.00002 -0.00002 0.00000 3.12622 D71 -3.13802 -0.00000 -0.00000 0.00000 -0.00000 -3.13803 D72 -0.00446 -0.00000 -0.00000 0.00001 0.00001 -0.00446 D73 -3.12843 0.00000 -0.00002 0.00002 0.00000 -3.12843 D74 0.01973 0.00000 -0.00003 0.00003 -0.00000 0.01973 D75 0.00249 0.00000 -0.00000 -0.00000 -0.00000 0.00249 D76 -3.13253 0.00000 -0.00001 0.00000 -0.00001 -3.13254 D77 3.13664 0.00000 0.00000 0.00000 0.00000 3.13665 D78 -0.00259 0.00000 0.00001 0.00000 0.00001 -0.00258 D79 0.00293 -0.00000 0.00000 -0.00001 -0.00001 0.00292 D80 -3.13630 -0.00000 0.00000 -0.00001 -0.00001 -3.13631 D81 0.00084 -0.00000 0.00000 -0.00001 -0.00000 0.00083 D82 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D83 3.13573 -0.00000 0.00001 -0.00001 0.00000 3.13573 D84 -0.00595 -0.00000 0.00001 -0.00001 0.00000 -0.00594 D85 0.00303 -0.00000 0.00000 -0.00011 -0.00011 0.00292 D86 -3.12630 -0.00000 -0.00004 -0.00002 -0.00006 -3.12636 D87 3.13050 -0.00000 0.00003 -0.00007 -0.00004 3.13045 D88 0.00116 0.00000 -0.00001 0.00002 0.00001 0.00117 D89 -2.96656 -0.00000 -0.00043 -0.00007 -0.00050 -2.96707 D90 0.17706 -0.00000 -0.00041 -0.00009 -0.00050 0.17656 D91 0.18968 -0.00000 -0.00046 -0.00011 -0.00057 0.18911 D92 -2.94988 -0.00000 -0.00044 -0.00013 -0.00057 -2.95045 D93 -3.14082 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 0.00000 -0.00001 0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 -0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D98 -0.00252 0.00000 -0.00000 0.00001 0.00000 -0.00252 D99 -0.00249 0.00000 0.00001 -0.00000 0.00001 -0.00248 D100 3.13915 0.00000 0.00000 0.00000 0.00001 3.13916 D101 -3.13168 -0.00000 -0.00001 -0.00001 -0.00002 -3.13170 D102 0.02256 -0.00000 -0.00004 -0.00001 -0.00005 0.02251 D103 0.00789 -0.00000 -0.00003 0.00001 -0.00002 0.00787 D104 -3.12105 -0.00000 -0.00006 0.00001 -0.00005 -3.12111 D105 3.13342 0.00000 0.00001 0.00001 0.00002 3.13343 D106 -0.00455 0.00000 0.00001 0.00001 0.00002 -0.00454 D107 -0.00621 -0.00000 0.00002 -0.00001 0.00002 -0.00619 D108 3.13901 0.00000 0.00003 -0.00001 0.00002 3.13903 D109 -0.00429 0.00000 0.00002 -0.00001 0.00001 -0.00428 D110 -3.13959 -0.00000 -0.00001 -0.00000 -0.00001 -3.13960 D111 3.12483 0.00000 0.00005 -0.00000 0.00004 3.12487 D112 -0.01048 0.00000 0.00002 -0.00000 0.00002 -0.01045 D113 0.00095 0.00000 -0.00001 0.00001 -0.00000 0.00095 D114 -3.13837 0.00000 -0.00000 0.00000 -0.00000 -3.13838 D115 3.13887 0.00000 -0.00001 0.00001 -0.00000 3.13886 D116 -0.00046 0.00000 -0.00001 0.00000 -0.00001 -0.00047 D117 -0.00109 -0.00000 -0.00000 0.00001 0.00000 -0.00109 D118 -3.13992 0.00000 -0.00002 0.00002 -0.00000 -3.13992 D119 3.13424 0.00000 0.00002 0.00000 0.00002 3.13426 D120 -0.00458 0.00000 0.00001 0.00001 0.00002 -0.00456 D121 0.00275 -0.00000 -0.00000 -0.00001 -0.00001 0.00275 D122 3.14158 -0.00000 0.00001 -0.00002 -0.00000 3.14157 D123 -3.14109 -0.00000 -0.00001 -0.00000 -0.00001 -3.14110 D124 -0.00227 -0.00000 0.00001 -0.00001 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001933 0.000006 NO RMS Displacement 0.000322 0.000004 NO Predicted change in Energy=-6.242339D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761792 -1.632736 2.627222 2 9 0 -3.562616 -1.018290 1.751419 3 9 0 -6.953656 -0.906544 -1.480795 4 8 0 -0.769986 0.275546 -1.203595 5 7 0 -2.138938 1.986187 0.763820 6 7 0 1.556343 -1.068411 0.257614 7 7 0 -1.855296 2.696615 -0.349540 8 7 0 -3.726138 3.486597 0.631457 9 7 0 8.613700 0.927964 -1.745804 10 6 0 -1.497889 -0.216186 -0.101751 11 6 0 -0.873088 -1.582541 0.305201 12 6 0 -1.382010 0.793746 1.068048 13 6 0 -2.971787 -0.418766 -0.466322 14 6 0 -0.802339 -2.536326 -0.888654 15 6 0 0.489326 -1.405871 0.914318 16 6 0 -3.934347 -0.803599 0.467737 17 6 0 -3.417845 -0.208326 -1.772179 18 6 0 2.655929 -0.964111 1.077953 19 6 0 -5.274502 -0.974179 0.158839 20 6 0 -4.752393 -0.368314 -2.134190 21 6 0 -3.260858 2.459222 1.325223 22 6 0 2.411862 -1.233441 2.402351 23 6 0 -5.660383 -0.748852 -1.155995 24 6 0 3.943065 -0.572072 0.491594 25 6 0 -2.835944 3.584821 -0.383528 26 6 0 5.139677 -0.645709 1.221540 27 6 0 3.982839 -0.108526 -0.832670 28 6 0 6.342596 -0.259447 0.652290 29 6 0 5.180367 0.278893 -1.413775 30 6 0 6.367894 0.206392 -0.671258 31 6 0 7.605635 0.603899 -1.263517 32 1 0 -1.531042 -2.008835 1.069346 33 1 0 -0.331518 1.063783 1.198623 34 1 0 -1.765667 0.383585 2.000810 35 1 0 -0.133901 -2.135395 -1.652012 36 1 0 -1.794101 -2.674985 -1.327127 37 1 0 -0.424512 -3.511329 -0.570124 38 1 0 -0.985464 1.225207 -1.278079 39 1 0 -2.686468 0.083082 -2.517816 40 1 0 -5.988694 -1.269753 0.918649 41 1 0 -5.088855 -0.203003 -3.151951 42 1 0 -3.686996 2.036435 2.223955 43 1 0 3.095150 -1.208948 3.239915 44 1 0 -2.900304 4.328249 -1.165958 45 1 0 5.137383 -1.018740 2.240700 46 1 0 3.057315 -0.054675 -1.395805 47 1 0 7.264302 -0.320752 1.221867 48 1 0 5.203955 0.639257 -2.437266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454782 0.000000 3 F 8.771049 4.686027 0.000000 4 O 4.545662 4.266720 6.301742 0.000000 5 N 4.998311 3.468298 6.048776 2.944664 0.000000 6 N 2.562189 5.332702 8.687253 3.058293 4.820987 7 N 5.869714 4.596682 6.344743 2.787273 1.350826 8 N 7.094517 4.644897 5.846210 4.734671 2.188139 9 N 9.345212 12.817220 15.677315 9.421952 11.092217 10 C 3.815766 2.888028 5.669546 1.409150 2.451653 11 C 2.840271 3.105396 6.373387 2.395742 3.814253 12 C 3.593706 2.916421 6.358524 2.409039 1.444788 13 C 4.998335 2.372106 4.137918 2.423545 2.826780 14 C 3.952767 4.110177 6.391050 2.829639 4.997028 15 C 1.749213 4.155622 7.834787 2.983049 4.293772 16 C 5.234937 1.353557 3.594942 3.737791 3.330775 17 C 6.233221 3.618390 3.615850 2.751105 3.589259 18 C 2.536740 6.255141 9.944578 4.298732 5.638589 19 C 6.554652 2.338549 2.347878 4.869159 4.354484 20 C 7.394326 4.115337 2.358427 4.140064 4.557662 21 C 5.883965 3.516502 5.730521 4.167470 1.340761 22 C 1.712523 6.013684 10.143896 5.040242 5.810385 23 C 7.505886 3.595314 1.342727 4.996764 4.854555 24 C 3.975728 7.623747 11.078841 5.079859 6.603754 25 C 7.016496 5.125883 6.191277 3.986477 2.087547 26 C 4.702769 8.726368 12.394328 6.453999 7.753362 27 C 4.966811 8.027395 10.984709 4.782723 6.664290 28 C 6.077141 9.994856 13.481807 7.370166 8.774494 29 C 6.285522 9.388338 12.191976 5.954065 7.824897 30 C 6.759492 10.294865 13.392449 7.158037 8.808707 31 C 8.184043 11.681231 14.639044 8.382269 10.048757 32 H 2.797412 2.360868 6.092866 3.311172 4.052540 33 H 3.241518 3.883375 7.410410 2.565974 2.075247 34 H 3.293326 2.292700 6.379752 3.357271 2.058594 35 H 4.400770 4.958564 6.931698 2.533439 5.181106 36 H 4.822421 3.917873 5.456373 3.125652 5.120302 37 H 3.893514 4.631684 7.088296 3.855004 5.911120 38 H 5.145106 4.566491 6.340723 0.976645 2.465551 39 H 6.426970 4.495222 4.501518 2.331764 3.832848 40 H 6.972807 2.577323 2.611590 5.841813 5.044376 41 H 8.347038 5.199725 2.601003 4.762114 5.369155 42 H 5.780758 3.093558 5.749554 4.832989 2.128616 43 H 2.449397 6.824794 11.106532 6.073531 6.613291 44 H 7.958172 6.126600 6.628111 4.578655 3.128734 45 H 4.435333 8.713746 12.651298 6.959551 8.009720 46 H 4.893306 7.393041 10.047510 3.846326 5.985829 47 H 6.780778 10.862280 14.484401 8.413573 9.692920 48 H 7.109417 9.856232 12.292756 6.110827 8.122762 6 7 8 9 10 6 N 0.000000 7 N 5.116966 0.000000 8 N 6.985161 2.255321 0.000000 9 N 7.602991 10.708761 12.824569 0.000000 10 C 3.191201 2.945089 4.383297 10.308065 0.000000 11 C 2.483693 4.438986 5.826019 10.025388 1.556571 12 C 3.571883 2.419601 3.596804 10.385085 1.549781 13 C 4.631424 3.311463 4.126260 11.733468 1.531773 14 C 3.005343 5.364983 6.865490 10.069647 2.546774 15 C 1.297561 4.891317 6.464240 8.861629 2.529184 16 C 5.501087 4.152336 4.298365 12.858909 2.570155 17 C 5.440805 3.592234 4.418706 12.085112 2.544921 18 C 1.375835 5.982458 7.793519 6.859197 4.382385 19 C 6.832210 5.042237 4.745453 14.146659 3.860734 20 C 6.783142 4.579513 4.854106 13.434419 3.840020 21 C 6.065428 2.199270 1.324121 12.360465 3.507438 22 C 2.314961 6.420817 7.942914 7.767989 4.753050 23 C 7.360812 5.196182 4.987517 14.384333 4.326838 24 C 2.448987 6.709160 8.678078 5.391742 5.484769 25 C 6.430849 1.323530 1.353620 11.832541 4.039485 26 C 3.734717 7.910062 9.799328 4.832226 6.781804 27 C 2.828070 6.495080 8.631159 4.832494 5.530299 28 C 4.870155 8.771967 10.743030 3.509802 7.876779 29 C 4.212163 7.515221 9.684946 3.509887 6.823900 30 C 5.063492 8.597999 10.693283 2.592095 7.897687 31 C 6.457894 9.732628 11.845251 1.163535 9.213924 32 H 3.327950 4.925407 5.933799 10.930033 2.141531 33 H 2.999295 2.717508 4.208937 9.418334 2.165574 34 H 4.022782 3.298831 3.917558 11.048290 2.202770 35 H 2.764427 5.292255 7.051609 9.268953 2.819066 36 H 4.039549 5.460175 6.747882 11.021744 2.763147 37 H 3.252197 6.374510 7.830421 10.137989 3.497067 38 H 3.752309 1.945208 4.033795 9.615148 1.929751 39 H 5.199076 3.496115 4.752130 11.357976 2.709179 40 H 7.576615 5.867312 5.274894 15.005304 4.724251 41 H 7.518825 5.168868 5.457501 13.820866 4.711574 42 H 6.403060 3.227048 2.154195 12.972849 3.908376 43 H 3.358838 7.255655 8.682291 7.738099 5.766135 44 H 7.142283 2.102572 2.149670 12.019586 4.873520 45 H 4.093768 8.331313 10.072226 5.636191 7.082231 46 H 2.452422 5.726956 7.916163 5.653449 4.738201 47 H 5.836914 9.733494 11.646212 3.491023 8.862217 48 H 4.845986 7.643583 9.862605 3.491107 7.148505 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520746 2.520292 0.000000 14 C 1.529706 3.905647 3.060871 0.000000 15 C 1.502801 2.892031 3.854848 2.489385 0.000000 16 C 3.162984 3.070229 1.395380 3.827742 4.486764 17 C 3.560865 3.635335 1.395892 3.611243 4.890539 18 C 3.665183 4.403988 5.861176 4.277736 2.217227 19 C 4.445669 4.370780 2.449859 4.851576 5.829136 20 C 4.740673 4.792098 2.440264 4.674887 6.151874 21 C 4.803929 2.523890 3.402353 5.991750 5.401080 22 C 3.912903 4.503700 6.154402 4.781141 2.437236 23 C 5.074281 5.062654 2.795202 5.183352 6.522024 24 C 4.924543 5.527584 6.982570 5.318104 3.578020 25 C 5.570348 3.465703 4.006746 6.469864 6.135864 26 C 6.153916 6.680418 8.288319 6.582925 4.722075 27 C 5.200721 5.762675 6.971175 5.366123 4.115787 28 C 7.344191 7.807151 9.382666 7.655637 5.970235 29 C 6.562327 7.034864 8.236627 6.632796 5.501301 30 C 7.522339 7.964370 9.362824 7.679974 6.298492 31 C 8.895512 9.287088 10.656605 8.983071 7.708695 32 H 1.094782 2.806541 2.638625 2.154767 2.114116 33 H 2.845089 1.092475 3.455577 4.187981 2.617977 34 H 2.745440 1.088793 2.860985 4.219347 3.076949 35 H 2.163961 4.187645 3.522254 1.090995 2.739830 36 H 2.169376 4.235419 2.686718 1.093195 3.442203 37 H 2.165095 4.704687 4.007908 1.093090 2.733427 38 H 3.225345 2.418205 2.703160 3.786069 3.728831 39 H 3.745940 3.881375 2.131169 3.614611 4.907361 40 H 5.161742 5.049939 3.426959 5.636385 6.479452 41 H 5.623852 5.704612 3.426533 5.379696 7.006964 42 H 4.969576 2.862405 3.711755 6.238568 5.568329 43 H 4.949650 5.364023 7.153203 5.830732 3.498213 44 H 6.419607 4.448451 4.798828 7.183366 6.978343 45 H 6.339542 6.867510 8.570098 6.883038 4.849081 46 H 4.547072 5.147621 6.111185 4.616570 3.709038 47 H 8.285500 8.719201 10.374831 8.627500 6.868214 48 H 7.027658 7.462307 8.476249 6.968364 6.135421 16 17 18 19 20 16 C 0.000000 17 C 2.374521 0.000000 18 C 6.620413 6.751681 0.000000 19 C 1.385833 2.786133 7.983521 0.000000 20 C 2.762010 1.392001 8.096671 2.428509 0.000000 21 C 3.440184 4.090764 6.840228 4.147705 4.710326 22 C 6.648448 7.243138 1.373367 8.011290 8.523802 23 C 2.370381 2.387641 8.613821 1.388692 1.387848 24 C 7.880849 7.709733 1.467729 9.232332 9.085552 25 C 4.603191 4.081044 7.279380 5.198578 4.729151 26 C 9.106649 9.076610 2.508187 10.473412 10.449446 27 C 8.053323 7.460748 2.478547 9.350444 8.835481 28 C 10.292993 10.057180 3.777466 11.649520 11.440066 29 C 9.369626 8.619460 3.758531 10.646483 9.979860 30 C 10.414104 9.856202 4.267142 11.731505 11.230817 31 C 11.753700 11.065061 5.695676 13.054170 12.426751 32 H 2.755068 3.856958 4.315350 3.989114 4.830223 33 H 4.123309 4.468706 3.612722 5.446791 5.718626 34 H 2.909105 4.161190 4.713646 4.189070 5.155979 35 H 4.550868 3.809504 4.075263 5.572556 4.968454 36 H 3.362183 2.986474 5.339875 4.148979 3.837131 37 H 4.552789 4.616796 4.323609 5.521858 5.572737 38 H 3.982441 2.866292 4.858368 5.029700 4.178754 39 H 3.355135 1.084346 6.524368 3.870427 2.149180 40 H 2.154289 3.869941 8.651491 1.083856 3.414800 41 H 3.846524 2.167042 8.857373 3.404483 1.084606 42 H 3.348325 4.591348 7.109803 3.981040 5.090316 43 H 7.567239 8.278976 2.219671 8.921840 9.548382 44 H 5.483983 4.606068 7.994744 5.958830 5.140566 45 H 9.245862 9.484297 2.740908 10.618073 10.833762 46 H 7.274408 6.487910 2.666020 8.525350 7.850804 47 H 11.234393 11.094378 4.655289 12.600738 12.476632 48 H 9.696878 8.688854 4.628174 10.915173 10.011789 21 22 23 24 25 21 C 0.000000 22 C 6.853884 0.000000 23 C 4.712314 8.835033 0.000000 24 C 7.860038 2.536333 9.745359 0.000000 25 C 2.089821 7.649591 5.230190 8.000035 0.000000 26 C 8.956581 3.029970 11.059142 1.403611 9.169741 27 C 7.982542 3.768125 9.669865 1.403614 7.767776 28 C 10.003516 4.411581 12.148289 2.425141 10.004844 29 C 9.138394 4.951221 10.892410 2.426003 8.732229 30 C 10.088313 5.212521 12.075882 2.799648 9.808527 31 C 11.323625 6.617377 13.335245 4.228208 10.894350 32 H 4.798048 4.233749 4.857074 5.688930 5.924744 33 H 3.247200 3.775227 6.101367 4.631196 3.889856 34 H 2.645805 4.497528 5.139713 5.981692 4.132610 35 H 6.304942 4.871580 5.719313 4.864225 6.452205 36 H 5.962081 5.803204 4.322895 6.375347 6.415683 37 H 6.876385 4.697808 5.948854 5.370494 7.497010 38 H 3.671156 5.579636 5.076089 5.536457 3.129261 39 H 4.554658 7.206542 3.375032 7.310026 4.103620 40 H 4.638064 8.530652 2.164087 9.965388 5.933159 41 H 5.520335 9.390039 2.146726 9.746138 5.204554 42 H 1.080769 6.922427 4.803764 8.247619 3.149723 43 H 7.584218 1.081201 9.807909 2.945817 8.443188 44 H 3.135162 8.478463 5.778849 8.578597 1.081215 45 H 9.135906 2.738739 11.322638 2.164551 9.573572 46 H 7.324138 4.028907 8.748581 2.148145 7.000081 47 H 10.886594 5.076683 13.148574 3.409850 10.947408 48 H 9.440427 5.892765 11.027346 3.411068 8.805349 26 27 28 29 30 26 C 0.000000 27 C 2.417978 0.000000 28 C 1.385734 2.792192 0.000000 29 C 2.793104 1.386308 2.430887 0.000000 30 C 2.411903 2.411165 1.403362 1.402430 0.000000 31 C 3.717254 3.717234 2.451724 2.451557 1.428560 32 H 6.810269 6.134470 8.076414 7.512829 8.386305 33 H 5.732091 4.910615 6.825923 6.149924 7.008117 34 H 7.024990 6.427760 8.244751 7.740655 8.563070 35 H 6.187657 4.661230 7.125588 5.841831 6.979913 36 H 7.661001 6.340680 8.715432 7.574702 8.680476 37 H 6.510149 5.574293 7.606759 6.818519 7.743931 38 H 6.875011 5.163455 7.722111 6.239504 7.448362 39 H 8.704164 6.881576 9.575536 7.946342 9.241562 40 H 11.149969 10.190536 12.375475 11.514618 12.545600 41 H 11.133117 9.363953 12.047967 10.426428 11.729388 42 H 9.279488 8.530544 10.408358 9.744341 10.622247 43 H 2.927655 4.311017 4.259490 5.312121 5.292571 44 H 9.750985 8.195957 10.477795 9.041900 10.155488 45 H 1.085285 3.406914 2.133567 3.878258 3.390369 46 H 3.396476 1.084719 3.876815 2.149172 3.398979 47 H 2.149332 3.877391 1.085227 3.413058 2.159942 48 H 3.878419 2.150589 3.413141 1.085336 2.158915 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.322982 3.300992 0.000000 34 H 9.926010 2.578051 1.778470 0.000000 35 H 8.219190 3.061668 4.289512 4.727688 0.000000 36 H 9.955408 2.501207 4.743094 4.520047 1.775660 37 H 9.049816 2.483899 4.905992 4.855796 1.774297 38 H 8.613549 4.033247 2.566662 3.473925 3.486923 39 H 10.381325 4.310320 4.507713 4.621272 3.490967 40 H 13.895258 4.521019 6.125962 4.662462 6.452614 41 H 12.859524 5.808478 6.569969 6.159433 5.525895 42 H 11.905383 4.727099 3.640960 2.544251 6.712062 43 H 6.626596 5.172315 4.590669 5.262992 5.934309 44 H 11.146976 6.857849 4.779816 5.184226 7.047548 45 H 4.583095 6.842532 5.944048 7.048132 6.647297 46 H 4.597655 5.563158 4.412052 5.915254 3.818233 47 H 2.673691 8.957173 7.721008 9.090829 8.141592 48 H 2.673388 8.041698 6.636368 8.266651 6.066962 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983440 4.821892 0.000000 39 H 3.133847 4.672230 2.394746 0.000000 40 H 4.961129 6.180714 6.006891 4.954205 0.000000 41 H 4.505118 6.274308 4.731701 2.501087 4.303190 42 H 6.196024 7.016292 4.496733 5.225039 4.234680 43 H 6.849226 5.674978 6.556584 8.261229 9.375937 44 H 7.091893 8.242788 3.648021 4.460346 6.724683 45 H 7.969818 6.711811 7.409883 9.223347 11.207159 46 H 5.514252 4.975272 4.242172 5.853967 9.416124 47 H 9.700229 8.515214 8.757760 10.637957 13.290389 48 H 7.822365 7.238317 6.324237 7.910411 11.839843 41 42 43 44 45 41 H 0.000000 42 H 5.990047 0.000000 43 H 10.432920 7.586975 0.000000 44 H 5.409822 4.166870 9.274575 0.000000 45 H 11.589739 9.338311 2.281518 10.237188 0.000000 46 H 8.334635 7.934806 4.777413 7.399735 4.298869 47 H 13.105138 11.246841 4.716273 11.429529 2.459470 48 H 10.351914 10.135488 6.331928 8.994660 4.963543 46 47 48 46 H 0.000000 47 H 4.962030 0.000000 48 H 2.484803 4.307657 0.000000 Symmetry turned off 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 0.0628055 0.0601880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1689646707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1147071535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000008 -0.000010 0.000010 Rot= 1.000000 -0.000018 -0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3611 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 104. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263452 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001477 -0.000004491 -0.000011234 2 9 -0.000001731 -0.000001210 -0.000001564 3 9 -0.000001697 0.000000615 0.000003576 4 8 0.000008416 -0.000000970 -0.000002365 5 7 0.000010333 0.000004058 0.000011026 6 7 0.000007222 0.000002546 -0.000001530 7 7 -0.000000617 0.000001868 -0.000003895 8 7 0.000002131 -0.000005630 -0.000000446 9 7 -0.000001377 0.000000489 -0.000004654 10 6 -0.000002024 -0.000008512 0.000006879 11 6 -0.000002697 0.000008804 -0.000007533 12 6 0.000001523 0.000000751 0.000001824 13 6 -0.000000675 0.000002029 -0.000010622 14 6 -0.000000062 -0.000004542 -0.000003721 15 6 -0.000002425 -0.000002469 0.000016566 16 6 -0.000006946 -0.000004547 0.000010297 17 6 0.000000211 0.000001635 0.000002944 18 6 -0.000009277 -0.000005203 -0.000007422 19 6 0.000005656 0.000000191 0.000006829 20 6 -0.000006659 -0.000000308 0.000004735 21 6 -0.000004534 -0.000005877 0.000001793 22 6 0.000005461 0.000001944 0.000002426 23 6 0.000003306 0.000003074 -0.000005746 24 6 0.000004109 -0.000000876 -0.000001130 25 6 -0.000004469 0.000006071 0.000009464 26 6 0.000004701 0.000000783 -0.000001966 27 6 -0.000001866 0.000002418 -0.000009942 28 6 -0.000002925 -0.000003099 0.000002148 29 6 -0.000000847 -0.000000379 0.000001478 30 6 0.000001450 0.000001803 -0.000008789 31 6 -0.000002131 0.000001689 0.000000438 32 1 0.000001875 -0.000001348 -0.000000321 33 1 -0.000000155 -0.000001335 0.000000291 34 1 0.000000227 -0.000001713 -0.000000213 35 1 -0.000000146 0.000001917 -0.000001123 36 1 0.000000262 0.000001328 0.000000357 37 1 -0.000000709 0.000001693 -0.000001864 38 1 -0.000003403 0.000002310 0.000001300 39 1 -0.000000378 0.000001008 0.000002733 40 1 -0.000000491 -0.000000932 0.000001922 41 1 -0.000001806 0.000002112 0.000001784 42 1 0.000001339 0.000002716 0.000004779 43 1 0.000002126 -0.000001730 -0.000002463 44 1 0.000000339 0.000000307 0.000003496 45 1 0.000000805 -0.000001000 -0.000003405 46 1 0.000000567 0.000000746 -0.000000470 47 1 0.000001402 -0.000000740 -0.000003199 48 1 -0.000001938 0.000002007 -0.000003468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016566 RMS 0.000004235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009671 RMS 0.000001991 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -6.87D-09 DEPred=-6.24D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.43D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00138 0.00283 0.00371 0.00621 0.00676 Eigenvalues --- 0.01013 0.01021 0.01334 0.01517 0.01591 Eigenvalues --- 0.01807 0.01813 0.01868 0.02048 0.02059 Eigenvalues --- 0.02088 0.02122 0.02129 0.02165 0.02167 Eigenvalues --- 0.02173 0.02184 0.02195 0.02197 0.02201 Eigenvalues --- 0.02222 0.02229 0.02244 0.02251 0.02262 Eigenvalues --- 0.02423 0.02499 0.02532 0.02730 0.02874 Eigenvalues --- 0.03998 0.04623 0.04931 0.05164 0.05587 Eigenvalues --- 0.05649 0.05684 0.05906 0.06612 0.06634 Eigenvalues --- 0.07216 0.07853 0.08624 0.09204 0.12730 Eigenvalues --- 0.14772 0.15736 0.15944 0.15996 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16026 0.16097 0.16183 0.16432 0.16929 Eigenvalues --- 0.17497 0.19117 0.20397 0.22019 0.22332 Eigenvalues --- 0.22727 0.22983 0.23533 0.23900 0.24174 Eigenvalues --- 0.24519 0.24770 0.24809 0.25000 0.25033 Eigenvalues --- 0.25143 0.25213 0.25769 0.25974 0.27198 Eigenvalues --- 0.27518 0.28706 0.29419 0.30202 0.31776 Eigenvalues --- 0.32693 0.33036 0.34225 0.34315 0.34452 Eigenvalues --- 0.34500 0.34573 0.34685 0.34865 0.35333 Eigenvalues --- 0.35343 0.35365 0.35418 0.35469 0.35526 Eigenvalues --- 0.35609 0.35887 0.35907 0.36141 0.36225 Eigenvalues --- 0.37357 0.41280 0.41574 0.41691 0.42349 Eigenvalues --- 0.42836 0.43035 0.44841 0.45339 0.46207 Eigenvalues --- 0.46513 0.46897 0.47379 0.47536 0.47896 Eigenvalues --- 0.48367 0.49111 0.49233 0.52013 0.52602 Eigenvalues --- 0.53295 0.54361 0.56164 0.57736 0.61449 Eigenvalues --- 0.63508 0.66633 1.26329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.17932132D-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: 1.68766 -0.68766 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024237 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30553 -0.00001 -0.00001 -0.00002 -0.00003 3.30550 R2 3.23620 0.00000 -0.00000 0.00001 0.00000 3.23620 R3 2.55785 -0.00000 -0.00001 -0.00001 -0.00001 2.55784 R4 2.53739 0.00000 0.00002 0.00000 0.00002 2.53740 R5 2.66291 0.00001 0.00002 0.00001 0.00002 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55269 0.00001 0.00001 0.00001 0.00002 2.55271 R8 2.73025 0.00000 0.00000 0.00001 0.00001 2.73026 R9 2.53367 0.00000 -0.00001 0.00000 -0.00001 2.53366 R10 2.45203 0.00000 -0.00000 0.00001 0.00000 2.45204 R11 2.59995 -0.00001 -0.00001 -0.00001 -0.00001 2.59994 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 -0.00000 0.00001 -0.00000 0.00001 2.50223 R14 2.55797 -0.00000 -0.00001 -0.00001 -0.00001 2.55796 R15 2.19876 -0.00000 -0.00000 0.00000 -0.00000 2.19876 R16 2.94149 -0.00000 -0.00001 -0.00001 -0.00003 2.94147 R17 2.92866 0.00001 -0.00001 0.00002 0.00001 2.92867 R18 2.89463 0.00001 -0.00002 0.00002 0.00000 2.89464 R19 2.89073 0.00000 -0.00000 0.00000 0.00000 2.89073 R20 2.83988 0.00000 0.00001 0.00000 0.00001 2.83989 R21 2.06884 -0.00000 0.00001 -0.00000 0.00000 2.06884 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63689 0.00001 0.00000 0.00001 0.00002 2.63690 R25 2.63785 -0.00000 -0.00001 -0.00000 -0.00001 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61884 -0.00000 0.00001 -0.00001 0.00000 2.61884 R30 2.63050 0.00000 0.00000 0.00000 0.00001 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59529 0.00000 0.00000 0.00000 0.00001 2.59530 R33 2.77361 0.00000 -0.00000 0.00001 0.00001 2.77361 R34 2.62425 0.00000 -0.00001 0.00001 -0.00000 2.62425 R35 2.04819 0.00000 -0.00000 0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 -0.00000 -0.00001 -0.00001 2.62264 R37 2.04961 0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 -0.00000 0.00000 -0.00000 2.65244 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61866 -0.00000 -0.00001 -0.00000 -0.00001 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 0.00000 2.61975 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 -0.00000 0.00000 0.00000 2.65197 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 -0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 0.00001 -0.00001 0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00001 1.56206 A2 1.85978 -0.00000 0.00000 -0.00002 -0.00002 1.85977 A3 2.09164 0.00001 -0.00001 0.00001 0.00000 2.09164 A4 1.91268 -0.00000 -0.00000 -0.00001 -0.00001 1.91268 A5 2.26713 -0.00000 0.00000 -0.00002 -0.00002 2.26711 A6 1.95537 0.00000 0.00000 -0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00001 0.00001 1.79111 A8 1.79065 0.00000 0.00000 0.00001 0.00001 1.79066 A9 1.87905 -0.00000 0.00001 -0.00002 -0.00001 1.87904 A10 1.90094 -0.00000 0.00001 -0.00001 -0.00000 1.90094 A11 1.93594 0.00000 -0.00003 0.00002 -0.00001 1.93593 A12 1.92269 -0.00000 -0.00001 -0.00000 -0.00001 1.92268 A13 1.90961 0.00000 0.00001 0.00001 0.00002 1.90962 A14 1.91535 0.00000 0.00000 0.00001 0.00001 1.91537 A15 1.94104 0.00000 0.00000 0.00001 0.00001 1.94104 A16 1.94623 0.00000 0.00002 -0.00000 0.00002 1.94625 A17 1.85777 -0.00000 -0.00001 0.00001 0.00000 1.85777 A18 1.92592 -0.00000 -0.00000 -0.00001 -0.00001 1.92590 A19 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A20 1.88359 -0.00000 -0.00001 -0.00000 -0.00002 1.88357 A21 1.91742 0.00001 -0.00001 0.00003 0.00002 1.91744 A22 1.90173 -0.00000 -0.00001 0.00001 0.00000 1.90174 A23 1.88252 -0.00000 0.00000 -0.00001 -0.00001 1.88252 A24 1.89990 -0.00000 -0.00000 -0.00000 -0.00000 1.89990 A25 1.95499 -0.00000 -0.00000 -0.00002 -0.00002 1.95497 A26 1.90662 0.00000 0.00001 -0.00000 0.00001 1.90663 A27 2.14231 0.00000 -0.00001 -0.00000 -0.00001 2.14231 A28 2.10621 0.00000 -0.00000 0.00000 0.00000 2.10621 A29 2.03461 -0.00000 0.00001 -0.00000 0.00000 2.03462 A30 1.92333 -0.00000 -0.00002 0.00000 -0.00001 1.92331 A31 1.92854 -0.00000 0.00001 -0.00001 0.00000 1.92854 A32 1.92273 -0.00000 0.00001 -0.00001 0.00001 1.92274 A33 1.89844 0.00000 -0.00000 0.00000 0.00000 1.89844 A34 1.89643 0.00000 -0.00000 0.00000 0.00000 1.89643 A35 1.89370 0.00000 -0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12102 0.00001 -0.00000 0.00002 0.00001 2.12103 A38 2.17845 -0.00001 0.00000 -0.00002 -0.00002 2.17844 A39 2.08189 0.00000 0.00000 0.00000 0.00001 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15535 -0.00000 -0.00001 -0.00000 -0.00001 2.15534 A42 2.13214 0.00000 -0.00000 0.00000 -0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00001 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00001 2.09291 A45 2.00214 0.00000 -0.00001 0.00000 -0.00000 2.00213 A46 2.07479 0.00000 -0.00001 0.00000 -0.00001 2.07478 A47 2.20618 -0.00000 0.00002 -0.00001 0.00001 2.20619 A48 2.04855 0.00000 -0.00000 0.00000 -0.00000 2.04855 A49 2.11125 0.00000 -0.00001 0.00001 -0.00001 2.11125 A50 2.12338 -0.00000 0.00002 -0.00001 0.00001 2.12339 A51 2.06628 -0.00000 -0.00000 -0.00000 -0.00001 2.06627 A52 2.12226 0.00000 -0.00000 0.00000 -0.00000 2.12226 A53 2.09465 -0.00000 0.00001 -0.00000 0.00001 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14137 0.00000 0.00001 0.00001 0.00002 2.14139 A56 2.21513 -0.00000 -0.00002 -0.00001 -0.00002 2.21511 A57 1.92153 -0.00000 -0.00000 -0.00001 -0.00001 1.92152 A58 2.10887 0.00000 -0.00000 0.00000 0.00000 2.10887 A59 2.25272 0.00000 0.00000 0.00000 0.00001 2.25273 A60 2.06873 -0.00000 -0.00000 -0.00001 -0.00001 2.06872 A61 2.08501 0.00000 -0.00001 0.00000 -0.00000 2.08501 A62 2.12944 0.00000 0.00001 0.00000 0.00001 2.12945 A63 2.12452 -0.00000 0.00001 -0.00000 0.00001 2.12452 A64 2.08286 0.00000 0.00000 -0.00000 0.00000 2.08286 A65 2.07581 0.00000 -0.00001 0.00000 -0.00001 2.07580 A66 2.00349 -0.00000 -0.00000 -0.00001 -0.00001 2.00348 A67 2.12248 -0.00000 0.00001 -0.00000 0.00001 2.12248 A68 2.15720 0.00000 -0.00001 0.00001 0.00000 2.15720 A69 2.10807 -0.00000 0.00001 0.00000 0.00001 2.10808 A70 2.09971 -0.00000 0.00001 -0.00000 0.00000 2.09971 A71 2.07534 0.00000 -0.00001 0.00000 -0.00001 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00001 -0.00000 0.00000 2.07376 A74 2.10083 0.00000 -0.00001 0.00001 -0.00000 2.10082 A75 2.08933 -0.00000 0.00001 -0.00000 0.00000 2.08933 A76 2.10125 0.00000 -0.00001 0.00000 -0.00000 2.10125 A77 2.09259 0.00000 0.00000 -0.00000 -0.00000 2.09259 A78 2.08872 0.00000 0.00001 0.00000 0.00001 2.08873 A79 2.10233 -0.00000 -0.00001 -0.00000 -0.00001 2.10232 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 0.00000 -0.00001 0.00000 -0.00001 2.09581 A82 2.09323 -0.00000 0.00001 0.00000 0.00001 2.09324 A83 2.09413 -0.00000 0.00000 -0.00000 0.00000 2.09413 A84 3.14160 0.00000 -0.00002 0.00002 0.00001 3.14161 A85 3.14125 0.00000 -0.00005 0.00010 0.00005 3.14129 D1 0.00510 0.00000 -0.00006 0.00014 0.00008 0.00518 D2 -3.12651 0.00000 -0.00005 0.00009 0.00003 -3.12648 D3 -0.00430 -0.00000 0.00007 -0.00015 -0.00008 -0.00438 D4 3.12616 -0.00000 0.00004 -0.00004 -0.00000 3.12616 D5 -2.85301 -0.00000 0.00007 -0.00006 0.00001 -2.85300 D6 -0.76841 -0.00000 0.00007 -0.00008 -0.00001 -0.76842 D7 1.34138 -0.00000 0.00006 -0.00006 0.00000 1.34138 D8 3.00645 -0.00000 -0.00008 -0.00000 -0.00008 3.00637 D9 0.01306 0.00000 -0.00004 0.00008 0.00003 0.01310 D10 -1.01166 0.00000 -0.00001 0.00003 0.00001 -1.01164 D11 1.06830 0.00000 -0.00002 0.00005 0.00002 1.06833 D12 3.13612 0.00000 -0.00001 0.00004 0.00003 3.13616 D13 1.94759 -0.00000 -0.00007 -0.00007 -0.00013 1.94746 D14 -2.25563 -0.00000 -0.00007 -0.00005 -0.00012 -2.25575 D15 -0.18781 -0.00000 -0.00006 -0.00005 -0.00011 -0.18792 D16 -0.02032 0.00000 0.00003 -0.00002 0.00000 -0.02032 D17 3.12983 0.00000 0.00002 0.00000 0.00002 3.12985 D18 -2.99418 0.00000 0.00007 0.00006 0.00014 -2.99404 D19 0.15598 0.00000 0.00007 0.00008 0.00015 0.15613 D20 -0.00434 -0.00000 0.00002 -0.00008 -0.00006 -0.00440 D21 3.12689 -0.00000 0.00002 -0.00003 -0.00001 3.12688 D22 0.00092 -0.00000 0.00003 -0.00004 -0.00001 0.00092 D23 -3.12775 -0.00000 -0.00001 0.00001 -0.00000 -3.12775 D24 -0.00195 -0.00000 0.00005 -0.00011 -0.00006 -0.00201 D25 3.13254 0.00000 0.00000 -0.00000 -0.00000 3.13254 D26 0.01766 -0.00000 0.00000 -0.00004 -0.00004 0.01762 D27 -3.13294 -0.00000 0.00001 -0.00007 -0.00006 -3.13300 D28 -0.00971 0.00000 -0.00003 0.00010 0.00007 -0.00964 D29 3.13915 -0.00000 0.00002 -0.00001 0.00000 3.13915 D30 -0.93660 -0.00000 0.00005 -0.00005 -0.00000 -0.93660 D31 1.22120 -0.00000 0.00006 -0.00005 0.00000 1.22120 D32 -3.01188 -0.00000 0.00005 -0.00005 -0.00000 -3.01188 D33 -3.00730 0.00000 0.00004 -0.00002 0.00001 -3.00728 D34 -0.84949 0.00000 0.00005 -0.00003 0.00002 -0.84947 D35 1.20061 0.00000 0.00004 -0.00003 0.00001 1.20063 D36 1.16885 0.00000 0.00003 -0.00004 -0.00001 1.16884 D37 -2.95653 -0.00000 0.00004 -0.00004 -0.00000 -2.95654 D38 -0.90643 -0.00000 0.00003 -0.00004 -0.00001 -0.90644 D39 1.23621 0.00000 -0.00004 0.00003 -0.00001 1.23620 D40 -0.84487 0.00000 -0.00003 0.00000 -0.00002 -0.84490 D41 -2.95515 0.00000 -0.00004 0.00002 -0.00002 -2.95517 D42 -2.98974 -0.00000 -0.00002 -0.00001 -0.00003 -2.98977 D43 1.21236 -0.00000 -0.00001 -0.00003 -0.00004 1.21232 D44 -0.89792 -0.00000 -0.00002 -0.00002 -0.00004 -0.89796 D45 -0.88615 0.00000 -0.00001 0.00000 -0.00001 -0.88616 D46 -2.96724 -0.00000 0.00000 -0.00002 -0.00002 -2.96726 D47 1.20567 0.00000 -0.00001 -0.00001 -0.00002 1.20565 D48 -3.05716 -0.00000 -0.00000 -0.00001 -0.00002 -3.05718 D49 0.07308 -0.00000 -0.00000 -0.00002 -0.00003 0.07306 D50 1.15559 0.00000 -0.00001 -0.00000 -0.00001 1.15558 D51 -1.99735 0.00000 -0.00001 -0.00001 -0.00002 -1.99737 D52 -0.95590 -0.00000 -0.00001 -0.00001 -0.00002 -0.95592 D53 2.17434 -0.00000 -0.00001 -0.00002 -0.00003 2.17431 D54 1.11576 -0.00000 -0.00002 0.00000 -0.00002 1.11574 D55 -0.98279 -0.00000 -0.00001 0.00000 -0.00001 -0.98281 D56 -3.07507 -0.00000 -0.00003 0.00001 -0.00002 -3.07509 D57 -1.05357 -0.00000 -0.00005 0.00000 -0.00004 -1.05361 D58 3.13106 -0.00000 -0.00004 0.00000 -0.00004 3.13102 D59 1.03878 -0.00000 -0.00005 0.00001 -0.00005 1.03873 D60 -3.12180 0.00000 -0.00003 0.00002 -0.00002 -3.12181 D61 1.06283 0.00000 -0.00002 0.00001 -0.00001 1.06282 D62 -1.02945 0.00000 -0.00004 0.00002 -0.00002 -1.02946 D63 1.87912 -0.00000 0.00021 -0.00001 0.00020 1.87933 D64 -1.25133 -0.00000 0.00022 -0.00007 0.00015 -1.25118 D65 -2.23771 0.00000 0.00023 -0.00001 0.00022 -2.23749 D66 0.91502 0.00000 0.00023 -0.00006 0.00017 0.91519 D67 -0.15532 -0.00000 0.00022 -0.00002 0.00020 -0.15512 D68 2.99740 -0.00000 0.00023 -0.00008 0.00015 2.99755 D69 -0.00735 -0.00000 -0.00001 -0.00001 -0.00001 -0.00736 D70 3.12622 -0.00000 0.00000 -0.00002 -0.00002 3.12621 D71 -3.13803 -0.00000 -0.00000 0.00000 0.00000 -3.13803 D72 -0.00446 -0.00000 0.00001 -0.00001 -0.00000 -0.00446 D73 -3.12843 0.00000 0.00000 0.00001 0.00001 -3.12842 D74 0.01973 0.00000 -0.00000 0.00002 0.00002 0.01974 D75 0.00249 0.00000 -0.00000 0.00000 0.00000 0.00249 D76 -3.13254 0.00000 -0.00001 0.00001 0.00001 -3.13253 D77 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D78 -0.00258 -0.00000 0.00000 -0.00001 -0.00000 -0.00258 D79 0.00292 0.00000 -0.00000 0.00001 0.00000 0.00292 D80 -3.13631 0.00000 -0.00000 0.00001 0.00000 -3.13631 D81 0.00083 -0.00000 -0.00000 0.00000 0.00000 0.00083 D82 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D83 3.13573 -0.00000 0.00000 -0.00001 -0.00000 3.13573 D84 -0.00594 -0.00000 0.00000 -0.00001 -0.00001 -0.00595 D85 0.00292 0.00000 -0.00008 0.00014 0.00006 0.00298 D86 -3.12636 0.00000 -0.00004 0.00002 -0.00002 -3.12638 D87 3.13045 0.00000 -0.00003 0.00009 0.00006 3.13051 D88 0.00117 -0.00000 0.00001 -0.00003 -0.00002 0.00115 D89 -2.96707 -0.00000 -0.00034 -0.00012 -0.00046 -2.96753 D90 0.17656 -0.00000 -0.00034 -0.00011 -0.00045 0.17610 D91 0.18911 -0.00000 -0.00039 -0.00007 -0.00046 0.18865 D92 -2.95045 -0.00000 -0.00039 -0.00006 -0.00045 -2.95090 D93 -3.14083 0.00000 -0.00000 0.00000 0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 0.00000 -0.00000 0.00001 0.00000 -0.00161 D96 3.13993 0.00000 -0.00000 0.00000 0.00000 3.13993 D97 3.13903 -0.00000 0.00000 -0.00001 -0.00001 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00248 -0.00000 0.00000 -0.00001 -0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 0.00000 3.13916 D101 -3.13170 0.00000 -0.00001 -0.00000 -0.00001 -3.13172 D102 0.02251 -0.00000 -0.00004 -0.00000 -0.00004 0.02247 D103 0.00787 -0.00000 -0.00002 -0.00001 -0.00002 0.00785 D104 -3.12111 -0.00000 -0.00004 -0.00001 -0.00005 -3.12115 D105 3.13343 -0.00000 0.00001 -0.00000 0.00001 3.13344 D106 -0.00454 -0.00000 0.00001 -0.00000 0.00001 -0.00453 D107 -0.00619 0.00000 0.00001 0.00000 0.00002 -0.00617 D108 3.13903 0.00000 0.00001 0.00000 0.00002 3.13904 D109 -0.00428 0.00000 0.00001 0.00001 0.00001 -0.00426 D110 -3.13960 -0.00000 -0.00001 0.00000 -0.00001 -3.13961 D111 3.12487 0.00000 0.00003 0.00001 0.00004 3.12491 D112 -0.01045 0.00000 0.00001 0.00000 0.00002 -0.01043 D113 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 0.00000 -0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 -0.00000 -0.00000 0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13992 -0.00000 -0.00000 -0.00001 -0.00001 -3.13993 D119 3.13426 0.00000 0.00002 0.00000 0.00002 3.13428 D120 -0.00456 -0.00000 0.00001 -0.00000 0.00001 -0.00455 D121 0.00275 0.00000 -0.00001 -0.00000 -0.00001 0.00274 D122 3.14157 0.00000 -0.00000 0.00001 0.00000 3.14158 D123 -3.14110 -0.00000 -0.00000 -0.00000 -0.00001 -3.14110 D124 -0.00227 0.00000 -0.00000 0.00001 0.00001 -0.00227 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001600 0.000006 NO RMS Displacement 0.000242 0.000004 NO Predicted change in Energy=-3.657697D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761835 -1.633213 2.627155 2 9 0 -3.562641 -1.018318 1.751404 3 9 0 -6.953679 -0.906285 -1.480795 4 8 0 -0.769939 0.275465 -1.203594 5 7 0 -2.138777 1.986178 0.763869 6 7 0 1.556301 -1.068441 0.257639 7 7 0 -1.855102 2.696612 -0.349489 8 7 0 -3.726002 3.486551 0.631407 9 7 0 8.613533 0.928252 -1.745849 10 6 0 -1.497871 -0.216246 -0.101742 11 6 0 -0.873119 -1.582612 0.305195 12 6 0 -1.381930 0.793671 1.068067 13 6 0 -2.971779 -0.418753 -0.466326 14 6 0 -0.802400 -2.536399 -0.888660 15 6 0 0.489306 -1.406018 0.914323 16 6 0 -3.934356 -0.803569 0.467734 17 6 0 -3.417827 -0.208251 -1.772170 18 6 0 2.655903 -0.964239 1.077955 19 6 0 -5.274521 -0.974066 0.158829 20 6 0 -4.752389 -0.368158 -2.134184 21 6 0 -3.260731 2.459193 1.325211 22 6 0 2.411875 -1.233762 2.402326 23 6 0 -5.660387 -0.748675 -1.155997 24 6 0 3.943011 -0.572091 0.491600 25 6 0 -2.835744 3.584825 -0.383508 26 6 0 5.139582 -0.645286 1.221660 27 6 0 3.982802 -0.108878 -0.832779 28 6 0 6.342469 -0.258944 0.652405 29 6 0 5.180304 0.278624 -1.413887 30 6 0 6.367788 0.206550 -0.671265 31 6 0 7.605495 0.604150 -1.263534 32 1 0 -1.531084 -2.008890 1.069343 33 1 0 -0.331421 1.063630 1.198654 34 1 0 -1.765631 0.383510 2.000812 35 1 0 -0.133964 -2.135465 -1.652019 36 1 0 -1.794169 -2.675038 -1.327124 37 1 0 -0.424584 -3.511409 -0.570143 38 1 0 -0.985383 1.225137 -1.278058 39 1 0 -2.686432 0.083138 -2.517797 40 1 0 -5.988724 -1.269625 0.918635 41 1 0 -5.088844 -0.202795 -3.151937 42 1 0 -3.686912 2.036436 2.223938 43 1 0 3.095181 -1.209391 3.239878 44 1 0 -2.900079 4.328256 -1.165940 45 1 0 5.137284 -1.018012 2.240932 46 1 0 3.057316 -0.055349 -1.396005 47 1 0 7.264138 -0.319905 1.222081 48 1 0 5.203894 0.638726 -2.437472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771136 4.686023 0.000000 4 O 4.545769 4.266740 6.301747 0.000000 5 N 4.998538 3.468373 6.048814 2.944684 0.000000 6 N 2.562177 5.332674 8.687244 3.058215 4.820847 7 N 5.869936 4.596754 6.344778 2.787297 1.350834 8 N 7.094764 4.644882 5.846051 4.734618 2.188138 9 N 9.345236 12.817141 15.677177 9.421768 11.091891 10 C 3.815881 2.888035 5.669549 1.409163 2.451676 11 C 2.840270 3.105394 6.373413 2.395733 3.814254 12 C 3.593918 2.916463 6.358534 2.409048 1.444793 13 C 4.998440 2.372114 4.137918 2.423551 2.826830 14 C 3.952661 4.110162 6.391098 2.829631 4.997045 15 C 1.749195 4.155633 7.834817 2.983061 4.293769 16 C 5.235038 1.353551 3.594945 3.737805 3.330840 17 C 6.233310 3.618392 3.615855 2.751103 3.589287 18 C 2.536738 6.255137 9.944578 4.298689 5.638490 19 C 6.554746 2.338544 2.347879 4.869167 4.354539 20 C 7.394415 4.115338 2.358427 4.140066 4.557694 21 C 5.884206 3.516514 5.730443 4.167442 1.340757 22 C 1.712525 6.013730 10.143938 5.040273 5.810420 23 C 7.505970 3.595307 1.342736 4.996760 4.854591 24 C 3.975733 7.623715 11.078803 5.079757 6.603561 25 C 7.016736 5.125930 6.191244 3.986471 2.087560 26 C 4.702775 8.726309 12.394288 6.453843 7.752979 27 C 4.966827 8.027377 10.984644 4.782653 6.664253 28 C 6.077148 9.994781 13.481734 7.369985 8.774083 29 C 6.285539 9.388301 12.191884 5.953959 7.824787 30 C 6.759513 10.294807 13.392358 7.157882 8.808424 31 C 8.184066 11.681161 14.638927 8.382096 10.048443 32 H 2.797389 2.360860 6.092904 3.311171 4.052551 33 H 3.241726 3.883403 7.410419 2.565988 2.075251 34 H 3.293563 2.292722 6.379735 3.357275 2.058595 35 H 4.400686 4.958542 6.931719 2.533404 5.181094 36 H 4.822330 3.917850 5.456432 3.125663 5.120346 37 H 3.893317 4.631683 7.088374 3.854989 5.911135 38 H 5.145252 4.566507 6.340712 0.976647 2.465556 39 H 6.427047 4.495222 4.501525 2.331751 3.832860 40 H 6.972896 2.577313 2.611593 5.841820 5.044433 41 H 8.347122 5.199725 2.601005 4.762112 5.369175 42 H 5.781025 3.093582 5.749472 4.832983 2.128627 43 H 2.449400 6.824855 11.106584 6.073581 6.613365 44 H 7.958410 6.126642 6.628064 4.578650 3.128749 45 H 4.435335 8.713686 12.651290 6.959391 8.009240 46 H 4.893332 7.393059 10.047452 3.846341 5.986006 47 H 6.780778 10.862187 14.484326 8.413368 9.692409 48 H 7.109433 9.856196 12.292635 6.110736 8.122747 6 7 8 9 10 6 N 0.000000 7 N 5.116825 0.000000 8 N 6.985011 2.255311 0.000000 9 N 7.602978 10.708372 12.824210 0.000000 10 C 3.191137 2.945120 4.383239 10.307931 0.000000 11 C 2.483690 4.438992 5.825956 10.025357 1.556556 12 C 3.571758 2.419615 3.596797 10.384869 1.549784 13 C 4.631385 3.311513 4.126169 11.733330 1.531775 14 C 3.005390 5.365006 6.865419 10.069676 2.546768 15 C 1.297563 4.891323 6.464217 8.861625 2.529193 16 C 5.501056 4.152399 4.298294 12.858798 2.570158 17 C 5.440772 3.592264 4.418565 12.084947 2.544921 18 C 1.375828 5.982357 7.793436 6.859209 4.382353 19 C 6.832189 5.042290 4.745350 14.146542 3.860735 20 C 6.783124 4.579544 4.853941 13.434260 3.840024 21 C 6.065288 2.199269 1.324124 12.360151 3.507399 22 C 2.314956 6.420857 7.942986 7.768025 4.753084 23 C 7.360788 5.196216 4.987364 14.384185 4.326832 24 C 2.448977 6.708946 8.677896 5.391751 5.484695 25 C 6.430709 1.323533 1.353614 11.832129 4.039484 26 C 3.734743 7.909639 9.798931 4.832232 6.781685 27 C 2.828017 6.495033 8.631142 4.832495 5.530254 28 C 4.870167 8.771503 10.742592 3.509813 7.876642 29 C 4.212123 7.515087 9.684849 3.509883 6.823828 30 C 5.063485 8.597667 10.692987 2.592094 7.897576 31 C 6.457885 9.732254 11.844909 1.163533 9.213799 32 H 3.327950 4.925425 5.933744 10.930021 2.141522 33 H 2.999122 2.717531 4.208977 9.418101 2.165575 34 H 4.022692 3.298842 3.917549 11.048133 2.202757 35 H 2.764476 5.292246 7.051514 9.268973 2.819044 36 H 4.039588 5.460229 6.747815 11.021764 2.763152 37 H 3.252263 6.374527 7.830360 10.138068 3.497062 38 H 3.752202 1.945222 4.033738 9.614892 1.929753 39 H 5.199034 3.496129 4.751990 11.357787 2.709175 40 H 7.576595 5.867368 5.274810 15.005200 4.724250 41 H 7.518810 5.168885 5.457317 13.820690 4.711577 42 H 6.402958 3.227056 2.154186 12.972595 3.908358 43 H 3.358834 7.255736 8.682426 7.738165 5.766185 44 H 7.142145 2.102578 2.149668 12.019134 4.873520 45 H 4.093829 8.330796 10.071717 5.636193 7.082106 46 H 2.452333 5.727157 7.916366 5.653442 4.738220 47 H 5.836939 9.732920 11.645651 3.491042 8.862057 48 H 4.845924 7.643559 9.862615 3.491103 7.148445 11 12 13 14 15 11 C 0.000000 12 C 2.547073 0.000000 13 C 2.520750 2.520309 0.000000 14 C 1.529706 3.905638 3.060881 0.000000 15 C 1.502806 2.892023 3.854866 2.489380 0.000000 16 C 3.162989 3.070254 1.395388 3.827748 4.486778 17 C 3.560878 3.635337 1.395887 3.611277 4.890560 18 C 3.665180 4.403912 5.861157 4.277748 2.217225 19 C 4.445682 4.370799 2.449860 4.851596 5.829156 20 C 4.740696 4.792103 2.440263 4.674934 6.151903 21 C 4.803885 2.523882 3.402304 5.991707 5.401062 22 C 3.912907 4.503741 6.154439 4.781110 2.437231 23 C 5.074294 5.062657 2.795194 5.183383 6.522043 24 C 4.924531 5.527442 6.982510 5.318134 3.578017 25 C 5.570333 3.465716 4.006745 6.469857 6.135865 26 C 6.153948 6.680143 8.288232 6.583078 4.722101 27 C 5.200658 5.762652 6.971119 5.366017 4.115756 28 C 7.344206 7.806863 9.382553 7.655771 5.970251 29 C 6.562268 7.034790 8.236543 6.632719 5.501276 30 C 7.522321 7.964177 9.362719 7.680015 6.298493 31 C 8.895490 9.286877 10.656481 8.983111 7.708695 32 H 1.094784 2.806528 2.638639 2.154767 2.114110 33 H 2.845049 1.092473 3.455591 4.187948 2.617939 34 H 2.745420 1.088794 2.860978 4.219329 3.076949 35 H 2.163952 4.187617 3.522238 1.090996 2.739830 36 H 2.169376 4.235425 2.686737 1.093196 3.442201 37 H 2.165101 4.704675 4.007930 1.093089 2.733405 38 H 3.225329 2.418205 2.703156 3.786062 3.728836 39 H 3.745945 3.881367 2.131161 3.614642 4.907376 40 H 5.161751 5.049958 3.426960 5.636398 6.479467 41 H 5.623877 5.704612 3.426531 5.379752 7.006995 42 H 4.969558 2.862419 3.711723 6.238549 5.568337 43 H 4.949653 5.364097 7.153255 5.830687 3.498207 44 H 6.419592 4.448466 4.798822 7.183358 6.978347 45 H 6.339621 6.867165 8.570021 6.883291 4.849138 46 H 4.546970 5.147756 6.111165 4.616320 3.708988 47 H 8.285533 8.718845 10.374704 8.627694 6.868239 48 H 7.027564 7.462298 8.476161 6.968199 6.135376 16 17 18 19 20 16 C 0.000000 17 C 2.374527 0.000000 18 C 6.620401 6.751661 0.000000 19 C 1.385833 2.786135 7.983516 0.000000 20 C 2.762017 1.392006 8.096662 2.428509 0.000000 21 C 3.440153 4.090685 6.840145 4.147657 4.710241 22 C 6.648486 7.243170 1.373371 8.011330 8.523840 23 C 2.370379 2.387636 8.613808 1.388691 1.387841 24 C 7.880804 7.709667 1.467732 9.232292 9.085500 25 C 4.603212 4.081008 7.279289 5.198582 4.729108 26 C 9.106581 9.076523 2.508195 10.473360 10.449382 27 C 8.053280 7.460672 2.478549 9.350394 8.835408 28 C 10.292903 10.057063 3.777473 11.649441 11.439968 29 C 9.369561 8.619354 3.758534 10.646409 9.979756 30 C 10.414022 9.856080 4.267155 11.731423 11.230706 31 C 11.753601 11.064915 5.695689 13.054069 12.426613 32 H 2.755077 3.856980 4.315348 3.989137 4.830257 33 H 4.123326 4.468711 3.612607 5.446805 5.718634 34 H 2.909099 4.161170 4.713603 4.189061 5.155960 35 H 4.550856 3.809508 4.075278 5.572554 4.968472 36 H 3.362189 2.986532 5.339886 4.149002 3.837200 37 H 4.552811 4.616842 4.323621 5.521902 5.572804 38 H 3.982447 2.866275 4.858305 5.029697 4.178741 39 H 3.355139 1.084345 6.524337 3.870428 2.149186 40 H 2.154285 3.869943 8.651486 1.083856 3.414802 41 H 3.846530 2.167045 8.857364 3.404484 1.084606 42 H 3.348299 4.591286 7.109756 3.980992 5.090240 43 H 7.567289 8.279020 2.219679 8.921892 9.548432 44 H 5.483999 4.606026 7.994655 5.958826 5.140511 45 H 9.245803 9.484230 2.740923 10.618040 10.833724 46 H 7.274396 6.487862 2.666026 8.525319 7.850748 47 H 11.234289 11.094250 4.655294 12.600651 12.476528 48 H 9.696807 8.688732 4.628173 10.915084 10.011661 21 22 23 24 25 21 C 0.000000 22 C 6.853944 0.000000 23 C 4.712235 8.835065 0.000000 24 C 7.859866 2.536347 9.745307 0.000000 25 C 2.089829 7.649650 5.230160 7.999830 0.000000 26 C 8.956215 3.029961 11.059081 1.403613 9.169309 27 C 7.982523 3.768166 9.669793 1.403613 7.767744 28 C 10.003119 4.411583 12.148198 2.425143 10.004362 29 C 9.138305 4.951261 10.892310 2.426003 8.732105 30 C 10.088048 5.212553 12.075778 2.799658 9.808188 31 C 11.323324 6.617412 13.335117 4.228218 10.893959 32 H 4.798011 4.233744 4.857100 5.688927 5.924741 33 H 3.247225 3.775249 6.101370 4.631013 3.889896 34 H 2.645793 4.497592 5.139691 5.981595 4.132619 35 H 6.304876 4.871558 5.719316 4.864254 6.452167 36 H 5.962048 5.803178 4.322939 6.375372 6.415697 37 H 6.876350 4.697738 5.948912 5.370547 7.497003 38 H 3.671119 5.579674 5.076071 5.536315 3.129246 39 H 4.554577 7.206564 3.375028 7.309946 4.103571 40 H 4.638031 8.530690 2.164092 9.965353 5.933173 41 H 5.520239 9.390075 2.146724 9.746084 5.204491 42 H 1.080770 6.922514 4.803688 8.247492 3.149726 43 H 7.584331 1.081201 9.807953 2.945844 8.443299 44 H 3.135172 8.478526 5.778809 8.578387 1.081216 45 H 9.135434 2.738695 11.322604 2.164554 9.573033 46 H 7.324320 4.028966 8.748522 2.148146 7.000298 47 H 10.886087 5.076669 13.148477 3.409851 10.946801 48 H 9.440433 5.892811 11.027224 3.411065 8.805342 26 27 28 29 30 26 C 0.000000 27 C 2.417973 0.000000 28 C 1.385730 2.792189 0.000000 29 C 2.793094 1.386310 2.430878 0.000000 30 C 2.411904 2.411170 1.403363 1.402427 0.000000 31 C 3.717258 3.717239 2.451732 2.451556 1.428561 32 H 6.810316 6.134415 8.076446 7.512780 8.386303 33 H 5.731736 4.910602 6.825570 6.149855 7.007895 34 H 7.024775 6.427765 8.244527 7.740618 8.562933 35 H 6.187807 4.661112 7.125719 5.841744 6.979949 36 H 7.661142 6.340579 8.715556 7.574623 8.680509 37 H 6.510389 5.574158 7.606980 6.818432 7.744014 38 H 6.874756 5.163403 7.721826 6.239393 7.448144 39 H 8.704059 6.881485 9.575398 7.946217 9.241419 40 H 11.149925 10.190491 12.375406 11.514552 12.545528 41 H 11.133053 9.363871 12.047867 10.426312 11.729268 42 H 9.279180 8.530556 10.408024 9.744290 10.622037 43 H 2.927626 4.311094 4.259489 5.312198 5.292626 44 H 9.750534 8.195926 10.477284 9.041769 10.155124 45 H 1.085285 3.406912 2.133558 3.878248 3.390366 46 H 3.396473 1.084718 3.876811 2.149171 3.398981 47 H 2.149328 3.877389 1.085228 3.413052 2.159943 48 H 3.878411 2.150585 3.413137 1.085337 2.158915 31 32 33 34 35 31 C 0.000000 32 H 9.785059 0.000000 33 H 8.322748 3.300953 0.000000 34 H 9.925857 2.578028 1.778476 0.000000 35 H 8.219223 3.061663 4.289468 4.727659 0.000000 36 H 9.955441 2.501203 4.743082 4.520032 1.775663 37 H 9.049905 2.483913 4.905946 4.855782 1.774299 38 H 8.613305 4.033238 2.566680 3.473919 3.486892 39 H 10.381156 4.310334 4.507710 4.621247 3.490969 40 H 13.895168 4.521037 6.125974 4.662454 6.452609 41 H 12.859373 5.808514 6.569973 6.159410 5.525922 42 H 11.905140 4.727086 3.640999 2.544262 6.712023 43 H 6.626657 5.172306 4.590732 5.263089 5.934277 44 H 11.146550 6.857846 4.779862 5.184237 7.047508 45 H 4.583094 6.842631 5.943594 7.047847 6.647542 46 H 4.597654 5.563063 4.412245 5.915385 3.817943 47 H 2.673702 8.957228 7.720572 9.090541 8.141782 48 H 2.673390 8.041613 6.636390 8.266667 6.066778 36 37 38 39 40 36 H 0.000000 37 H 1.774345 0.000000 38 H 3.983454 4.821878 0.000000 39 H 3.133906 4.672267 2.394720 0.000000 40 H 4.961140 6.180753 6.006889 4.954206 0.000000 41 H 4.505199 6.274385 4.731682 2.501095 4.303193 42 H 6.196007 7.016285 4.496714 5.224977 4.234642 43 H 6.849187 5.674882 6.556651 8.261265 9.375986 44 H 7.091907 8.242779 3.648010 4.460291 6.724690 45 H 7.970056 6.712194 7.409592 9.223262 11.207133 46 H 5.514020 4.974939 4.242283 5.853908 9.416095 47 H 9.700413 8.515527 8.757422 10.637809 13.290312 48 H 7.822198 7.238114 6.324181 7.910270 11.839761 41 42 43 44 45 41 H 0.000000 42 H 5.989959 0.000000 43 H 10.432967 7.587114 0.000000 44 H 5.409742 4.166872 9.274692 0.000000 45 H 11.589707 9.337899 2.281382 10.236628 0.000000 46 H 8.334564 7.934996 4.777516 7.399965 4.298872 47 H 13.105034 11.246402 4.716237 11.428882 2.459455 48 H 10.351767 10.135520 6.332022 8.994655 4.963535 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.484792 4.307656 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865482 0.0628072 0.0601887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1710659463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1168086086 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000005 -0.000018 -0.000003 Rot= 1.000000 -0.000016 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263452 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001493 0.000003144 -0.000004010 2 9 0.000000554 -0.000001160 0.000000935 3 9 0.000004062 0.000001189 0.000004682 4 8 0.000002266 0.000000235 0.000003126 5 7 0.000010604 0.000000971 0.000002150 6 7 0.000003346 0.000002838 -0.000002878 7 7 0.000004735 0.000001883 0.000000162 8 7 0.000002662 0.000000502 0.000010044 9 7 0.000001666 0.000003078 -0.000005439 10 6 0.000002886 -0.000000784 -0.000000810 11 6 -0.000001931 0.000001190 -0.000001456 12 6 -0.000001090 0.000001835 0.000002383 13 6 -0.000000653 0.000000830 -0.000000693 14 6 -0.000000192 -0.000002770 -0.000005638 15 6 -0.000002340 -0.000005092 0.000006670 16 6 -0.000006642 -0.000002350 0.000002648 17 6 -0.000002760 0.000001386 0.000000259 18 6 -0.000006127 -0.000000982 -0.000003478 19 6 0.000008652 -0.000000014 0.000008682 20 6 -0.000000540 0.000001113 0.000003777 21 6 -0.000011479 -0.000000676 -0.000001423 22 6 0.000005753 -0.000003676 -0.000001146 23 6 -0.000007653 0.000001519 -0.000005906 24 6 0.000003657 -0.000000153 0.000000436 25 6 -0.000005647 -0.000005918 0.000006065 26 6 0.000002441 -0.000001102 -0.000000645 27 6 -0.000000143 0.000002981 -0.000010181 28 6 0.000000911 -0.000001911 0.000001875 29 6 -0.000002678 0.000000393 -0.000001532 30 6 0.000000940 0.000002838 -0.000007406 31 6 -0.000005867 -0.000002836 0.000001414 32 1 0.000001683 -0.000001180 -0.000001732 33 1 0.000000446 -0.000001648 0.000000538 34 1 0.000001393 -0.000000841 0.000000557 35 1 -0.000000546 0.000000965 -0.000001305 36 1 0.000000450 0.000001230 0.000000122 37 1 -0.000000781 0.000001551 -0.000001211 38 1 -0.000001851 0.000001102 0.000000621 39 1 -0.000000706 0.000001336 0.000001997 40 1 -0.000001196 -0.000000875 0.000001297 41 1 -0.000002098 0.000001980 0.000001549 42 1 0.000002127 0.000000261 0.000003514 43 1 0.000001966 -0.000003070 -0.000002232 44 1 0.000000855 -0.000000197 0.000004086 45 1 0.000000747 -0.000000952 -0.000004004 46 1 0.000000282 0.000000697 -0.000000021 47 1 0.000000761 -0.000000724 -0.000003664 48 1 -0.000001431 0.000001866 -0.000002779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011479 RMS 0.000003356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007103 RMS 0.000001523 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.52D-09 DEPred=-3.66D-09 R= 9.63D-01 Trust test= 9.63D-01 RLast= 1.10D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00116 0.00286 0.00375 0.00615 0.00686 Eigenvalues --- 0.01006 0.01025 0.01340 0.01352 0.01518 Eigenvalues --- 0.01810 0.01850 0.01856 0.02048 0.02060 Eigenvalues --- 0.02121 0.02126 0.02130 0.02165 0.02167 Eigenvalues --- 0.02179 0.02186 0.02197 0.02198 0.02201 Eigenvalues --- 0.02223 0.02231 0.02244 0.02251 0.02262 Eigenvalues --- 0.02426 0.02479 0.02511 0.02750 0.03583 Eigenvalues --- 0.04034 0.04902 0.05041 0.05165 0.05600 Eigenvalues --- 0.05656 0.05690 0.05921 0.06640 0.06694 Eigenvalues --- 0.07251 0.07872 0.08566 0.09186 0.12771 Eigenvalues --- 0.14904 0.15674 0.15945 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16051 0.16138 0.16288 0.16492 0.17033 Eigenvalues --- 0.17524 0.19213 0.20389 0.21956 0.22215 Eigenvalues --- 0.22715 0.22741 0.23495 0.23865 0.24259 Eigenvalues --- 0.24526 0.24788 0.24922 0.24994 0.25067 Eigenvalues --- 0.25146 0.25201 0.25813 0.26008 0.27319 Eigenvalues --- 0.27492 0.28650 0.29443 0.30597 0.31787 Eigenvalues --- 0.32529 0.33114 0.34182 0.34250 0.34452 Eigenvalues --- 0.34462 0.34577 0.34722 0.34863 0.35340 Eigenvalues --- 0.35343 0.35390 0.35419 0.35475 0.35522 Eigenvalues --- 0.35600 0.35887 0.35912 0.36108 0.36205 Eigenvalues --- 0.37314 0.41331 0.41560 0.42230 0.42589 Eigenvalues --- 0.42951 0.43229 0.44827 0.45306 0.46179 Eigenvalues --- 0.46530 0.46805 0.47390 0.47530 0.48030 Eigenvalues --- 0.48382 0.49130 0.49324 0.51912 0.52043 Eigenvalues --- 0.53102 0.53473 0.56036 0.57606 0.61144 Eigenvalues --- 0.63924 0.67594 1.27104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.81096059D-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: 1.33797 -0.33797 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010846 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 3.30550 -0.00000 -0.00001 -0.00001 -0.00002 3.30548 R2 3.23620 0.00000 0.00000 0.00000 0.00001 3.23621 R3 2.55784 -0.00000 -0.00000 -0.00000 -0.00001 2.55783 R4 2.53740 -0.00001 0.00001 -0.00000 0.00000 2.53740 R5 2.66293 -0.00000 0.00001 0.00000 0.00001 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00001 0.00000 0.00001 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53366 0.00001 -0.00000 0.00001 0.00001 2.53367 R10 2.45204 0.00000 0.00000 0.00000 0.00001 2.45205 R11 2.59994 -0.00000 -0.00000 -0.00000 -0.00001 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50223 -0.00001 0.00000 -0.00001 -0.00000 2.50223 R14 2.55796 0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 -0.00000 0.00000 0.00000 2.19876 R16 2.94147 -0.00000 -0.00001 -0.00001 -0.00002 2.94145 R17 2.92867 0.00000 0.00000 0.00000 0.00001 2.92867 R18 2.89464 0.00000 0.00000 0.00001 0.00001 2.89464 R19 2.89073 0.00000 0.00000 0.00001 0.00001 2.89073 R20 2.83989 0.00000 0.00000 0.00000 0.00001 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 0.00000 2.06884 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00001 0.00000 0.00001 2.63691 R25 2.63784 0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61884 -0.00000 0.00000 -0.00001 -0.00001 2.61884 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77361 0.00000 0.00000 0.00001 0.00001 2.77362 R34 2.62425 0.00001 -0.00000 0.00001 0.00001 2.62425 R35 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00001 2.62263 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 -0.00000 0.00000 -0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65244 0.00001 -0.00000 0.00001 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61975 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00001 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 -0.00000 0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00001 1.56207 A2 1.85977 -0.00000 -0.00001 -0.00000 -0.00001 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 0.00000 2.09164 A4 1.91268 0.00000 -0.00000 0.00000 0.00000 1.91268 A5 2.26711 -0.00000 -0.00001 -0.00001 -0.00002 2.26710 A6 1.95537 -0.00000 0.00000 -0.00000 0.00000 1.95537 A7 1.79111 -0.00000 0.00000 -0.00001 -0.00001 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90094 -0.00000 -0.00000 -0.00001 -0.00001 1.90093 A11 1.93593 0.00000 -0.00000 0.00001 0.00001 1.93595 A12 1.92268 0.00000 -0.00000 -0.00000 -0.00001 1.92267 A13 1.90962 -0.00000 0.00001 0.00000 0.00001 1.90963 A14 1.91537 -0.00000 0.00000 -0.00000 0.00000 1.91537 A15 1.94104 0.00000 0.00000 0.00001 0.00001 1.94106 A16 1.94625 -0.00000 0.00001 -0.00001 0.00000 1.94625 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92590 -0.00000 -0.00000 0.00000 -0.00000 1.92590 A19 1.90684 -0.00000 -0.00000 -0.00000 -0.00001 1.90683 A20 1.88357 0.00000 -0.00001 -0.00000 -0.00001 1.88356 A21 1.91744 -0.00000 0.00001 -0.00000 0.00000 1.91745 A22 1.90174 0.00000 0.00000 0.00001 0.00001 1.90175 A23 1.88252 -0.00000 -0.00000 -0.00001 -0.00001 1.88251 A24 1.89990 -0.00000 -0.00000 -0.00000 -0.00000 1.89990 A25 1.95497 0.00000 -0.00001 -0.00000 -0.00001 1.95496 A26 1.90663 -0.00000 0.00000 0.00000 0.00001 1.90664 A27 2.14231 -0.00000 -0.00000 -0.00001 -0.00001 2.14230 A28 2.10621 0.00000 0.00000 0.00001 0.00001 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 0.00000 2.03462 A30 1.92331 0.00000 -0.00000 0.00000 -0.00000 1.92331 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92274 -0.00000 0.00000 -0.00001 -0.00000 1.92273 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 0.00000 0.00000 -0.00000 0.00000 1.98367 A37 2.12103 0.00000 0.00000 0.00001 0.00002 2.12105 A38 2.17844 -0.00000 -0.00001 -0.00001 -0.00002 2.17842 A39 2.08190 0.00000 0.00000 -0.00000 0.00000 2.08190 A40 2.04592 -0.00000 -0.00000 0.00000 0.00000 2.04592 A41 2.15534 -0.00000 -0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 -0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 -0.00000 -0.00000 -0.00001 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00213 0.00000 -0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 -0.00000 0.00000 0.00000 2.07478 A47 2.20619 -0.00000 0.00000 -0.00001 -0.00000 2.20619 A48 2.04855 0.00000 -0.00000 0.00000 0.00000 2.04855 A49 2.11125 0.00000 -0.00000 0.00001 0.00000 2.11125 A50 2.12339 -0.00000 0.00000 -0.00001 -0.00001 2.12338 A51 2.06627 -0.00000 -0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 -0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 0.00000 -0.00000 0.00000 2.09466 A54 1.92665 0.00000 -0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 0.00000 0.00001 0.00000 0.00001 2.14140 A56 2.21511 -0.00000 -0.00001 -0.00000 -0.00001 2.21510 A57 1.92152 -0.00000 -0.00000 -0.00001 -0.00001 1.92151 A58 2.10887 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 0.00000 0.00000 0.00000 0.00001 2.25273 A60 2.06872 -0.00000 -0.00000 -0.00000 -0.00001 2.06872 A61 2.08501 0.00000 -0.00000 0.00000 0.00000 2.08501 A62 2.12945 -0.00000 0.00000 -0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 0.00000 -0.00000 0.00000 0.00000 2.07580 A66 2.00348 0.00000 -0.00000 0.00001 0.00001 2.00348 A67 2.12248 -0.00000 0.00000 -0.00001 -0.00001 2.12247 A68 2.15720 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 -0.00000 0.00000 -0.00000 2.07533 A72 2.10860 -0.00000 -0.00000 -0.00000 -0.00000 2.10859 A73 2.07376 -0.00000 0.00000 -0.00000 -0.00000 2.07376 A74 2.10082 0.00000 -0.00000 0.00001 0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 -0.00000 0.00000 0.00000 2.10125 A77 2.09259 0.00000 -0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 -0.00000 0.00000 -0.00000 0.00000 2.08873 A79 2.10232 -0.00000 -0.00000 -0.00000 -0.00000 2.10231 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09581 0.00000 -0.00000 0.00000 -0.00000 2.09581 A82 2.09324 -0.00000 0.00000 -0.00000 0.00000 2.09324 A83 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14161 0.00000 0.00000 0.00001 0.00002 3.14163 A85 3.14129 -0.00000 0.00002 -0.00003 -0.00001 3.14128 D1 0.00518 -0.00000 0.00003 -0.00010 -0.00007 0.00511 D2 -3.12648 -0.00000 0.00001 -0.00005 -0.00004 -3.12652 D3 -0.00438 0.00000 -0.00003 0.00009 0.00007 -0.00431 D4 3.12616 0.00000 -0.00000 0.00005 0.00005 3.12621 D5 -2.85300 -0.00000 0.00000 -0.00005 -0.00004 -2.85304 D6 -0.76842 -0.00000 -0.00000 -0.00006 -0.00006 -0.76848 D7 1.34138 -0.00000 0.00000 -0.00006 -0.00005 1.34132 D8 3.00637 -0.00000 -0.00003 -0.00006 -0.00009 3.00628 D9 0.01310 -0.00000 0.00001 0.00001 0.00002 0.01312 D10 -1.01164 0.00000 0.00000 0.00003 0.00003 -1.01161 D11 1.06833 0.00000 0.00001 0.00003 0.00004 1.06836 D12 3.13616 0.00000 0.00001 0.00003 0.00005 3.13620 D13 1.94746 -0.00000 -0.00004 -0.00005 -0.00010 1.94736 D14 -2.25575 -0.00000 -0.00004 -0.00005 -0.00009 -2.25584 D15 -0.18792 -0.00000 -0.00004 -0.00005 -0.00008 -0.18800 D16 -0.02032 -0.00000 0.00000 -0.00006 -0.00006 -0.02038 D17 3.12985 0.00000 0.00001 0.00002 0.00003 3.12988 D18 -2.99404 -0.00000 0.00005 0.00001 0.00006 -2.99399 D19 0.15613 0.00000 0.00005 0.00009 0.00014 0.15627 D20 -0.00440 0.00000 -0.00002 0.00007 0.00005 -0.00435 D21 3.12688 0.00000 -0.00000 0.00003 0.00002 3.12690 D22 0.00092 -0.00000 -0.00000 0.00000 -0.00000 0.00092 D23 -3.12775 -0.00000 -0.00000 -0.00003 -0.00003 -3.12778 D24 -0.00201 0.00000 -0.00002 0.00005 0.00003 -0.00198 D25 3.13254 -0.00000 -0.00000 -0.00002 -0.00002 3.13252 D26 0.01762 0.00000 -0.00001 0.00009 0.00007 0.01770 D27 -3.13300 -0.00000 -0.00002 0.00000 -0.00002 -3.13302 D28 -0.00964 -0.00000 0.00002 -0.00009 -0.00007 -0.00971 D29 3.13915 -0.00000 0.00000 -0.00001 -0.00001 3.13914 D30 -0.93660 -0.00000 -0.00000 -0.00000 -0.00000 -0.93661 D31 1.22120 -0.00000 0.00000 0.00000 0.00000 1.22121 D32 -3.01188 -0.00000 -0.00000 -0.00000 -0.00000 -3.01189 D33 -3.00728 0.00000 0.00000 0.00001 0.00001 -3.00727 D34 -0.84947 0.00000 0.00001 0.00001 0.00002 -0.84946 D35 1.20063 0.00000 0.00000 0.00001 0.00001 1.20063 D36 1.16884 0.00000 -0.00000 0.00001 0.00001 1.16885 D37 -2.95654 0.00000 -0.00000 0.00002 0.00002 -2.95652 D38 -0.90644 0.00000 -0.00000 0.00001 0.00001 -0.90643 D39 1.23620 0.00000 -0.00000 0.00004 0.00003 1.23623 D40 -0.84490 0.00000 -0.00001 0.00002 0.00002 -0.84488 D41 -2.95517 0.00000 -0.00001 0.00003 0.00002 -2.95516 D42 -2.98977 0.00000 -0.00001 0.00003 0.00002 -2.98975 D43 1.21232 -0.00000 -0.00001 0.00002 0.00000 1.21232 D44 -0.89796 -0.00000 -0.00001 0.00002 0.00000 -0.89796 D45 -0.88616 0.00000 -0.00000 0.00002 0.00002 -0.88614 D46 -2.96726 -0.00000 -0.00001 0.00001 0.00001 -2.96725 D47 1.20565 -0.00000 -0.00001 0.00001 0.00001 1.20566 D48 -3.05718 0.00000 -0.00001 -0.00000 -0.00001 -3.05719 D49 0.07306 0.00000 -0.00001 -0.00001 -0.00002 0.07304 D50 1.15558 -0.00000 -0.00000 -0.00001 -0.00001 1.15557 D51 -1.99737 -0.00000 -0.00001 -0.00001 -0.00002 -1.99739 D52 -0.95592 -0.00000 -0.00001 -0.00000 -0.00001 -0.95593 D53 2.17431 -0.00000 -0.00001 -0.00001 -0.00002 2.17429 D54 1.11574 -0.00000 -0.00001 0.00002 0.00001 1.11575 D55 -0.98281 -0.00000 -0.00000 0.00001 0.00001 -0.98280 D56 -3.07509 -0.00000 -0.00001 0.00002 0.00001 -3.07509 D57 -1.05361 0.00000 -0.00001 0.00001 -0.00000 -1.05361 D58 3.13102 0.00000 -0.00001 0.00001 -0.00000 3.13102 D59 1.03873 0.00000 -0.00002 0.00001 -0.00000 1.03873 D60 -3.12181 0.00000 -0.00001 0.00002 0.00001 -3.12180 D61 1.06282 0.00000 -0.00000 0.00001 0.00001 1.06283 D62 -1.02946 0.00000 -0.00001 0.00002 0.00001 -1.02945 D63 1.87933 -0.00000 0.00007 -0.00010 -0.00003 1.87930 D64 -1.25118 -0.00000 0.00005 -0.00005 0.00000 -1.25117 D65 -2.23749 -0.00000 0.00007 -0.00009 -0.00001 -2.23750 D66 0.91519 0.00000 0.00006 -0.00004 0.00002 0.91521 D67 -0.15512 -0.00000 0.00007 -0.00009 -0.00002 -0.15515 D68 2.99755 -0.00000 0.00005 -0.00004 0.00001 2.99756 D69 -0.00736 -0.00000 -0.00000 -0.00000 -0.00001 -0.00737 D70 3.12621 -0.00000 -0.00001 -0.00001 -0.00001 3.12619 D71 -3.13803 0.00000 0.00000 0.00000 0.00000 -3.13803 D72 -0.00446 -0.00000 -0.00000 -0.00000 -0.00001 -0.00447 D73 -3.12842 0.00000 0.00000 0.00000 0.00001 -3.12841 D74 0.01974 0.00000 0.00001 0.00001 0.00001 0.01976 D75 0.00249 0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13253 0.00000 0.00000 0.00000 0.00001 -3.13253 D77 3.13664 -0.00000 -0.00000 -0.00000 -0.00000 3.13664 D78 -0.00258 -0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D79 0.00292 0.00000 0.00000 0.00000 0.00000 0.00293 D80 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13630 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00084 D82 -3.14085 0.00000 -0.00000 0.00000 -0.00000 -3.14085 D83 3.13573 -0.00000 -0.00000 -0.00000 -0.00000 3.13573 D84 -0.00595 -0.00000 -0.00000 -0.00000 -0.00000 -0.00596 D85 0.00298 -0.00000 0.00002 -0.00007 -0.00005 0.00293 D86 -3.12638 -0.00000 -0.00001 -0.00003 -0.00003 -3.12641 D87 3.13051 -0.00000 0.00002 -0.00004 -0.00002 3.13049 D88 0.00115 -0.00000 -0.00001 0.00001 0.00000 0.00115 D89 -2.96753 -0.00000 -0.00016 -0.00003 -0.00019 -2.96771 D90 0.17610 -0.00000 -0.00015 -0.00003 -0.00018 0.17592 D91 0.18865 -0.00000 -0.00016 -0.00006 -0.00022 0.18844 D92 -2.95090 -0.00000 -0.00015 -0.00006 -0.00021 -2.95111 D93 -3.14082 -0.00000 0.00000 -0.00000 0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 -0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 -0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13172 -0.00000 -0.00000 -0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 -0.00001 -0.00000 -0.00002 0.02245 D103 0.00785 0.00000 -0.00001 -0.00000 -0.00001 0.00784 D104 -3.12115 -0.00000 -0.00002 -0.00001 -0.00002 -3.12118 D105 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00452 D107 -0.00617 0.00000 0.00001 0.00000 0.00001 -0.00616 D108 3.13904 0.00000 0.00001 0.00000 0.00001 3.13905 D109 -0.00426 -0.00000 0.00000 0.00000 0.00001 -0.00426 D110 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D111 3.12491 0.00000 0.00001 0.00000 0.00002 3.12493 D112 -0.01043 0.00000 0.00001 0.00000 0.00001 -0.01043 D113 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13428 0.00000 0.00001 0.00000 0.00001 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00274 -0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000667 0.000006 NO RMS Displacement 0.000108 0.000004 NO Predicted change in Energy=-1.880727D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761828 -1.633180 2.627141 2 9 0 -3.562612 -1.018357 1.751379 3 9 0 -6.953689 -0.906197 -1.480771 4 8 0 -0.769911 0.275508 -1.203590 5 7 0 -2.138780 1.986178 0.763920 6 7 0 1.556303 -1.068394 0.257640 7 7 0 -1.855153 2.696624 -0.349445 8 7 0 -3.726104 3.486445 0.631459 9 7 0 8.613557 0.928187 -1.745866 10 6 0 -1.497860 -0.216224 -0.101752 11 6 0 -0.873109 -1.582586 0.305164 12 6 0 -1.381915 0.793673 1.068079 13 6 0 -2.971773 -0.418722 -0.466341 14 6 0 -0.802366 -2.536368 -0.888699 15 6 0 0.489309 -1.405997 0.914318 16 6 0 -3.934343 -0.803567 0.467723 17 6 0 -3.417835 -0.208177 -1.772171 18 6 0 2.655908 -0.964228 1.077951 19 6 0 -5.274510 -0.974043 0.158828 20 6 0 -4.752404 -0.368067 -2.134176 21 6 0 -3.260790 2.459095 1.325241 22 6 0 2.411890 -1.233804 2.402314 23 6 0 -5.660389 -0.748606 -1.155991 24 6 0 3.943024 -0.572094 0.491596 25 6 0 -2.835870 3.584756 -0.383471 26 6 0 5.139566 -0.645119 1.221724 27 6 0 3.982851 -0.109063 -0.832848 28 6 0 6.342458 -0.258802 0.652470 29 6 0 5.180361 0.278414 -1.413953 30 6 0 6.367815 0.206503 -0.671269 31 6 0 7.605526 0.604083 -1.263538 32 1 0 -1.531077 -2.008881 1.069300 33 1 0 -0.331407 1.063630 1.198665 34 1 0 -1.765613 0.383482 2.000812 35 1 0 -0.133915 -2.135427 -1.652041 36 1 0 -1.794127 -2.675006 -1.327179 37 1 0 -0.424553 -3.511377 -0.570178 38 1 0 -0.985393 1.225173 -1.278061 39 1 0 -2.686444 0.083227 -2.517794 40 1 0 -5.988709 -1.269622 0.918628 41 1 0 -5.088871 -0.202671 -3.151920 42 1 0 -3.686940 2.036334 2.223980 43 1 0 3.095205 -1.209496 3.239861 44 1 0 -2.900245 4.328185 -1.165901 45 1 0 5.137237 -1.017683 2.241054 46 1 0 3.057387 -0.055658 -1.396121 47 1 0 7.264104 -0.319629 1.222198 48 1 0 5.203978 0.638372 -2.437590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454856 0.000000 3 F 8.771126 4.686020 0.000000 4 O 4.545747 4.266744 6.301775 0.000000 5 N 4.998487 3.468371 6.048786 2.944705 0.000000 6 N 2.562169 5.332640 8.687252 3.058192 4.820827 7 N 5.869911 4.596734 6.344705 2.787313 1.350837 8 N 7.094706 4.644803 5.845864 4.734617 2.188137 9 N 9.345237 12.817131 15.677194 9.421759 11.091940 10 C 3.815863 2.888030 5.669553 1.409168 2.451682 11 C 2.840273 3.105369 6.373424 2.395726 3.814244 12 C 3.593873 2.916469 6.358527 2.409050 1.444793 13 C 4.998431 2.372116 4.137917 2.423569 2.826829 14 C 3.952668 4.110150 6.391149 2.829639 4.997057 15 C 1.749183 4.155598 7.834824 2.983057 4.293754 16 C 5.235013 1.353548 3.594943 3.737823 3.330834 17 C 6.233311 3.618392 3.615855 2.751134 3.589281 18 C 2.536735 6.255112 9.944585 4.298675 5.638488 19 C 6.554724 2.338542 2.347878 4.869185 4.354519 20 C 7.394417 4.115340 2.358427 4.140100 4.557681 21 C 5.884141 3.516442 5.730305 4.167435 1.340760 22 C 1.712528 6.013718 10.143951 5.040280 5.810441 23 C 7.505960 3.595307 1.342737 4.996784 4.854568 24 C 3.975735 7.623698 11.078819 5.079749 6.603580 25 C 7.016700 5.125855 6.191055 3.986465 2.087557 26 C 4.702771 8.726267 12.394292 6.453807 7.752911 27 C 4.966835 8.027394 10.984677 4.782687 6.664388 28 C 6.077144 9.994745 13.481742 7.369955 8.774039 29 C 6.285545 9.388318 12.191921 5.953990 7.824923 30 C 6.759515 10.294799 13.392382 7.157882 8.808472 31 C 8.184066 11.681154 14.638951 8.382095 10.048497 32 H 2.797398 2.360827 6.092905 3.311168 4.052537 33 H 3.241680 3.883407 7.410413 2.565979 2.075258 34 H 3.293504 2.292722 6.379720 3.357271 2.058589 35 H 4.400683 4.958536 6.931786 2.533418 5.181117 36 H 4.822339 3.917850 5.456497 3.125672 5.120363 37 H 3.893324 4.631651 7.088425 3.854994 5.911134 38 H 5.145247 4.566508 6.340693 0.976648 2.465587 39 H 6.427051 4.495219 4.501529 2.331781 3.832859 40 H 6.972872 2.577316 2.611585 5.841839 5.044415 41 H 8.347130 5.199727 2.601007 4.762149 5.369162 42 H 5.780952 3.093533 5.749376 4.832991 2.128636 43 H 2.449404 6.824854 11.106603 6.073600 6.613412 44 H 7.958381 6.126562 6.627843 4.578639 3.128744 45 H 4.435325 8.713619 12.651281 6.959333 8.009091 46 H 4.893343 7.393100 10.047499 3.846421 5.986236 47 H 6.780773 10.862138 14.484328 8.413325 9.692317 48 H 7.109441 9.856232 12.292684 6.110792 8.122952 6 7 8 9 10 6 N 0.000000 7 N 5.116830 0.000000 8 N 6.984993 2.255315 0.000000 9 N 7.602974 10.708467 12.824337 0.000000 10 C 3.191123 2.945114 4.383199 10.307936 0.000000 11 C 2.483685 4.438982 5.825901 10.025345 1.556548 12 C 3.571726 2.419618 3.596788 10.384885 1.549787 13 C 4.631381 3.311478 4.126077 11.733338 1.531780 14 C 3.005388 5.365013 6.865377 10.069632 2.546775 15 C 1.297566 4.891329 6.464186 8.861626 2.529189 16 C 5.501042 4.152365 4.298183 12.858801 2.570160 17 C 5.440786 3.592213 4.418450 12.084967 2.544930 18 C 1.375824 5.982388 7.793454 6.859210 4.382350 19 C 6.832178 5.042235 4.745196 14.146545 3.860735 20 C 6.783143 4.579482 4.853791 13.434284 3.840034 21 C 6.065257 2.199275 1.324122 12.360239 3.507359 22 C 2.314955 6.420911 7.943026 7.768029 4.753100 23 C 7.360792 5.196148 4.987193 14.384198 4.326835 24 C 2.448977 6.709004 8.677951 5.391749 5.484699 25 C 6.430708 1.323534 1.353612 11.832280 4.039441 26 C 3.734755 7.909609 9.798895 4.832235 6.781664 27 C 2.828006 6.495217 8.631330 4.832487 5.530296 28 C 4.870176 8.771500 10.742591 3.509822 7.876627 29 C 4.212115 7.515276 9.685055 3.509873 6.823868 30 C 5.063486 8.597761 10.693098 2.592092 7.897588 31 C 6.457884 9.732356 11.845036 1.163533 9.213810 32 H 3.327946 4.925408 5.933671 10.930011 2.141515 33 H 2.999083 2.717557 4.209006 9.418120 2.165577 34 H 4.022650 3.298841 3.917529 11.048143 2.202752 35 H 2.764467 5.292271 7.051499 9.268916 2.819056 36 H 4.039583 5.460229 6.747761 11.021714 2.763160 37 H 3.252267 6.374529 7.830306 10.138018 3.497062 38 H 3.752205 1.945245 4.033747 9.614930 1.929754 39 H 5.199054 3.496087 4.751903 11.357810 2.709180 40 H 7.576583 5.867317 5.274659 15.005202 4.724251 41 H 7.518837 5.168821 5.457166 13.820723 4.711589 42 H 6.402923 3.227065 2.154178 12.972660 3.908340 43 H 3.358835 7.255821 8.682505 7.738176 5.766213 44 H 7.142154 2.102572 2.149668 12.019318 4.873474 45 H 4.093848 8.330683 10.071583 5.636199 7.082061 46 H 2.452308 5.727446 7.916649 5.653432 4.738296 47 H 5.836953 9.732867 11.645594 3.491056 8.862029 48 H 4.845911 7.643827 9.862908 3.491089 7.148504 11 12 13 14 15 11 C 0.000000 12 C 2.547062 0.000000 13 C 2.520752 2.520316 0.000000 14 C 1.529711 3.905640 3.060905 0.000000 15 C 1.502808 2.892000 3.854869 2.489384 0.000000 16 C 3.162981 3.070259 1.395393 3.827762 4.486765 17 C 3.560892 3.635339 1.395884 3.611326 4.890580 18 C 3.665177 4.403899 5.861160 4.277732 2.217225 19 C 4.445680 4.370795 2.449860 4.851623 5.829147 20 C 4.740714 4.792105 2.440263 4.674991 6.151924 21 C 4.803828 2.523873 3.402225 5.991664 5.401022 22 C 3.912915 4.503754 6.154459 4.781096 2.437232 23 C 5.074303 5.062653 2.795192 5.183428 6.522049 24 C 4.924529 5.527443 6.982520 5.318112 3.578022 25 C 5.570285 3.465707 4.006641 6.469819 6.135852 26 C 6.153957 6.680078 8.288223 6.583104 4.722110 27 C 5.200643 5.762739 6.971155 5.365932 4.115758 28 C 7.344211 7.806816 9.382548 7.655783 5.970258 29 C 6.562254 7.034873 8.236580 6.632640 5.501278 30 C 7.522317 7.964196 9.362735 7.679982 6.298499 31 C 8.895482 9.286898 10.656496 8.983072 7.708699 32 H 1.094785 2.806521 2.638636 2.154767 2.114107 33 H 2.845038 1.092473 3.455596 4.187944 2.617916 34 H 2.745397 1.088794 2.860978 4.219318 3.076910 35 H 2.163953 4.187622 3.522271 1.090996 2.739832 36 H 2.169378 4.235435 2.686766 1.093195 3.442205 37 H 2.165101 4.704666 4.007945 1.093088 2.733404 38 H 3.225325 2.418221 2.703144 3.786065 3.728851 39 H 3.745959 3.881367 2.131156 3.614689 4.907401 40 H 5.161749 5.049958 3.426963 5.636420 6.479455 41 H 5.623900 5.704613 3.426531 5.379818 7.007024 42 H 4.969515 2.862421 3.711683 6.238521 5.568295 43 H 4.949662 5.364133 7.153284 5.830665 3.498208 44 H 6.419543 4.448457 4.798711 7.183316 6.978340 45 H 6.339640 6.867039 8.569993 6.883360 4.849150 46 H 4.546942 5.147916 6.111225 4.616177 3.708985 47 H 8.285544 8.718764 10.374688 8.627732 6.868249 48 H 7.027542 7.462427 8.476212 6.968085 6.135376 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620392 6.751678 0.000000 19 C 1.385830 2.786135 7.983508 0.000000 20 C 2.762021 1.392008 8.096681 2.428511 0.000000 21 C 3.440054 4.090595 6.840147 4.147532 4.710130 22 C 6.648490 7.243199 1.373373 8.011332 8.523869 23 C 2.370380 2.387633 8.613813 1.388694 1.387838 24 C 7.880804 7.709691 1.467736 9.232292 9.085526 25 C 4.603103 4.080872 7.279329 5.198432 4.728940 26 C 9.106561 9.076532 2.508199 10.473343 10.449397 27 C 8.053308 7.460717 2.478555 9.350419 8.835452 28 C 10.292888 10.057076 3.777475 11.649429 11.439987 29 C 9.369590 8.619400 3.758538 10.646436 9.979804 30 C 10.414030 9.856110 4.267158 11.731431 11.230740 31 C 11.753609 11.064943 5.695691 13.054077 12.426646 32 H 2.755061 3.856987 4.315347 3.989127 4.830266 33 H 4.123330 4.468713 3.612593 5.446800 5.718636 34 H 2.909095 4.161166 4.713580 4.189049 5.155955 35 H 4.550879 3.809573 4.075251 5.572591 4.968546 36 H 3.362214 2.986585 5.339870 4.149043 3.837267 37 H 4.552812 4.616888 4.323602 5.521919 5.572861 38 H 3.982444 2.866254 4.858326 5.029684 4.178722 39 H 3.355141 1.084345 6.524359 3.870427 2.149191 40 H 2.154285 3.869943 8.651477 1.083857 3.414800 41 H 3.846535 2.167048 8.857391 3.404486 1.084606 42 H 3.348236 4.591239 7.109745 3.980904 5.090175 43 H 7.567303 8.279058 2.219683 8.921901 9.548468 44 H 5.483882 4.605871 7.994707 5.958662 5.140314 45 H 9.245762 9.484226 2.740924 10.618005 10.833727 46 H 7.274447 6.487926 2.666030 8.525362 7.850807 47 H 11.234262 11.094255 4.655297 12.600629 12.476540 48 H 9.696853 8.688791 4.628176 10.915126 10.011720 21 22 23 24 25 21 C 0.000000 22 C 6.853969 0.000000 23 C 4.712105 8.835080 0.000000 24 C 7.859899 2.536351 9.745320 0.000000 25 C 2.089825 7.649713 5.229983 7.999909 0.000000 26 C 8.956162 3.029944 11.059081 1.403614 9.169300 27 C 7.982676 3.768187 9.669825 1.403616 7.767959 28 C 10.003098 4.411570 12.148201 2.425142 10.004390 29 C 9.138467 4.951276 10.892345 2.426002 8.732339 30 C 10.088125 5.212556 12.075798 2.799657 9.808325 31 C 11.323413 6.617413 13.335136 4.228216 10.894112 32 H 4.797939 4.233753 4.857101 5.688927 5.924677 33 H 3.247250 3.775269 6.101365 4.631015 3.889931 34 H 2.645774 4.497594 5.139680 5.981588 4.132603 35 H 6.304854 4.871534 5.719375 4.864219 6.452156 36 H 5.961999 5.803168 4.322998 6.375350 6.415640 37 H 6.876292 4.697708 5.948954 5.370520 7.496960 38 H 3.671128 5.579718 5.076052 5.536348 3.129247 39 H 4.554508 7.206597 3.375027 7.309974 4.103458 40 H 4.637910 8.530690 2.164092 9.965352 5.933030 41 H 5.520131 9.390110 2.146722 9.746118 5.204318 42 H 1.080770 6.922524 4.803603 8.247509 3.149720 43 H 7.584392 1.081201 9.807974 2.945851 8.443402 44 H 3.135168 8.478600 5.778608 8.578483 1.081216 45 H 9.135292 2.738655 11.322590 2.164554 9.572931 46 H 7.324558 4.028995 8.748570 2.148147 7.000611 47 H 10.886015 5.076650 13.148473 3.409852 10.946774 48 H 9.440669 5.892832 11.027270 3.411065 8.805665 26 27 28 29 30 26 C 0.000000 27 C 2.417977 0.000000 28 C 1.385727 2.792192 0.000000 29 C 2.793094 1.386309 2.430880 0.000000 30 C 2.411904 2.411171 1.403366 1.402427 0.000000 31 C 3.717256 3.717237 2.451734 2.451553 1.428559 32 H 6.810328 6.134401 8.076452 7.512767 8.386299 33 H 5.731657 4.910710 6.825513 6.149953 7.007917 34 H 7.024706 6.427835 8.244475 7.740685 8.562943 35 H 6.187822 4.661007 7.125721 5.841647 6.979904 36 H 7.661164 6.340496 8.715564 7.574542 8.680473 37 H 6.510435 5.574042 7.607007 6.818323 7.743974 38 H 6.874739 5.163511 7.721821 6.239498 7.448191 39 H 8.704074 6.881534 9.575418 7.946268 9.241454 40 H 11.149905 10.190514 12.375390 11.514577 12.545534 41 H 11.133079 9.363920 12.047897 10.426365 11.729310 42 H 9.279112 8.530687 10.407984 9.744428 10.622093 43 H 2.927595 4.311128 4.259468 5.312225 5.292634 44 H 9.750542 8.196164 10.477332 9.042034 10.155288 45 H 1.085285 3.406915 2.133555 3.878248 3.390366 46 H 3.396475 1.084717 3.876813 2.149172 3.398981 47 H 2.149327 3.877393 1.085229 3.413054 2.159946 48 H 3.878411 2.150583 3.413140 1.085338 2.158916 31 32 33 34 35 31 C 0.000000 32 H 9.785052 0.000000 33 H 8.322772 3.300949 0.000000 34 H 9.925870 2.578007 1.778479 0.000000 35 H 8.219173 3.061662 4.289462 4.727650 0.000000 36 H 9.955398 2.501206 4.743083 4.520032 1.775664 37 H 9.049859 2.483904 4.905932 4.855755 1.774300 38 H 8.613353 4.033234 2.566703 3.473931 3.486904 39 H 10.381190 4.310340 4.507710 4.621242 3.491039 40 H 13.895174 4.521027 6.125974 4.662448 6.452641 41 H 12.859415 5.808527 6.569975 6.159405 5.526008 42 H 11.905206 4.727028 3.641020 2.544253 6.712013 43 H 6.626664 5.172315 4.590779 5.263114 5.934246 44 H 11.146735 6.857780 4.779898 5.184221 7.047495 45 H 4.583093 6.842653 5.943442 7.047717 6.647600 46 H 4.597652 5.563037 4.412441 5.915515 3.817767 47 H 2.673705 8.957241 7.720476 9.090456 8.141810 48 H 2.673388 8.041592 6.636541 8.266775 6.066643 36 37 38 39 40 36 H 0.000000 37 H 1.774345 0.000000 38 H 3.983448 4.821882 0.000000 39 H 3.133950 4.672316 2.394693 0.000000 40 H 4.961177 6.180764 6.006881 4.954206 0.000000 41 H 4.505270 6.274456 4.731662 2.501102 4.303191 42 H 6.195983 7.016237 4.496736 5.224944 4.234552 43 H 6.849171 5.674835 6.556715 8.261306 9.375993 44 H 7.091840 8.242735 3.648003 4.460156 6.724531 45 H 7.970120 6.712306 7.409532 9.223265 11.207095 46 H 5.513885 4.974745 4.242468 5.853976 9.416137 47 H 9.700447 8.515593 8.757391 10.637821 13.290286 48 H 7.822082 7.237957 6.324330 7.910334 11.839801 41 42 43 44 45 41 H 0.000000 42 H 5.989896 0.000000 43 H 10.433008 7.587155 0.000000 44 H 5.409529 4.166865 9.274809 0.000000 45 H 11.589724 9.337741 2.281294 10.236541 0.000000 46 H 8.334625 7.935207 4.777562 7.400302 4.298873 47 H 13.105060 11.246310 4.716201 11.428875 2.459453 48 H 10.351829 10.135727 6.332060 8.995018 4.963535 46 47 48 46 H 0.000000 47 H 4.962030 0.000000 48 H 2.484792 4.307659 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865546 0.0628068 0.0601887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1747204160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1204625493 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000002 0.000004 0.000003 Rot= 1.000000 -0.000002 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3021 2448. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2227. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263452 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001531 -0.000003507 -0.000000586 2 9 0.000000769 -0.000001291 0.000002637 3 9 0.000004689 0.000001321 0.000004342 4 8 -0.000003456 0.000000478 0.000004289 5 7 0.000007665 -0.000004136 -0.000000327 6 7 0.000001507 -0.000001503 -0.000003669 7 7 0.000000333 -0.000000178 0.000002434 8 7 -0.000003710 -0.000004266 0.000004578 9 7 0.000001927 0.000002379 -0.000005007 10 6 0.000003748 0.000002555 -0.000003502 11 6 -0.000000928 -0.000002466 0.000001398 12 6 -0.000003220 0.000001076 0.000002001 13 6 0.000000843 0.000000300 0.000003010 14 6 0.000000146 0.000000126 -0.000003605 15 6 -0.000001458 0.000001231 0.000000170 16 6 -0.000003853 -0.000000438 -0.000001324 17 6 -0.000002622 0.000001017 0.000000052 18 6 -0.000001499 -0.000002479 -0.000002261 19 6 0.000006377 -0.000000287 0.000006768 20 6 0.000001963 0.000002084 0.000002556 21 6 -0.000004305 0.000005607 0.000003632 22 6 0.000001965 0.000000903 -0.000002011 23 6 -0.000009329 0.000000368 -0.000002506 24 6 0.000001795 0.000000005 -0.000000244 25 6 0.000001246 0.000000743 0.000006208 26 6 0.000000877 -0.000001532 -0.000000929 27 6 0.000000436 0.000001937 -0.000006422 28 6 0.000002253 -0.000000966 -0.000000532 29 6 -0.000002758 0.000001054 -0.000003157 30 6 0.000000319 0.000001430 -0.000004714 31 6 -0.000005246 -0.000001245 0.000000119 32 1 0.000001630 -0.000001195 -0.000002233 33 1 0.000000189 -0.000000957 0.000000369 34 1 0.000002195 -0.000000584 0.000001412 35 1 -0.000000598 0.000000786 -0.000001589 36 1 -0.000000034 0.000001289 -0.000000150 37 1 -0.000000569 0.000000992 -0.000001306 38 1 -0.000001081 -0.000000252 0.000001136 39 1 -0.000000889 0.000001671 0.000001190 40 1 -0.000000848 -0.000000772 0.000001321 41 1 -0.000001899 0.000001941 0.000001760 42 1 0.000002498 -0.000001537 0.000002979 43 1 0.000001235 -0.000002462 -0.000001887 44 1 0.000000012 0.000000140 0.000004052 45 1 0.000001083 -0.000000974 -0.000003976 46 1 -0.000000313 0.000000705 -0.000000524 47 1 0.000000470 -0.000000766 -0.000003811 48 1 -0.000001087 0.000001655 -0.000002143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009329 RMS 0.000002608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005616 RMS 0.000001068 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.88D-09 DEPred=-1.88D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 5.32D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00122 0.00287 0.00376 0.00602 0.00682 Eigenvalues --- 0.00853 0.01025 0.01260 0.01379 0.01519 Eigenvalues --- 0.01808 0.01851 0.01861 0.02048 0.02059 Eigenvalues --- 0.02121 0.02128 0.02144 0.02165 0.02168 Eigenvalues --- 0.02180 0.02181 0.02197 0.02198 0.02201 Eigenvalues --- 0.02222 0.02232 0.02244 0.02251 0.02263 Eigenvalues --- 0.02429 0.02482 0.02513 0.02751 0.03961 Eigenvalues --- 0.04488 0.04921 0.05202 0.05557 0.05627 Eigenvalues --- 0.05655 0.05699 0.05977 0.06656 0.06743 Eigenvalues --- 0.07540 0.07884 0.08536 0.09206 0.12772 Eigenvalues --- 0.14889 0.15771 0.15946 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16016 Eigenvalues --- 0.16060 0.16126 0.16324 0.16592 0.17026 Eigenvalues --- 0.17489 0.19271 0.20420 0.22001 0.22315 Eigenvalues --- 0.22725 0.22829 0.23447 0.23931 0.24219 Eigenvalues --- 0.24501 0.24812 0.24833 0.24983 0.25008 Eigenvalues --- 0.25171 0.25298 0.25877 0.26144 0.27418 Eigenvalues --- 0.27888 0.28792 0.29502 0.30840 0.31813 Eigenvalues --- 0.32520 0.33132 0.34124 0.34249 0.34453 Eigenvalues --- 0.34461 0.34607 0.34695 0.34843 0.35341 Eigenvalues --- 0.35343 0.35409 0.35416 0.35485 0.35525 Eigenvalues --- 0.35571 0.35886 0.35922 0.36056 0.36194 Eigenvalues --- 0.36971 0.41249 0.41552 0.42281 0.42734 Eigenvalues --- 0.43026 0.44242 0.45056 0.45656 0.46167 Eigenvalues --- 0.46549 0.46844 0.47390 0.47492 0.48175 Eigenvalues --- 0.48258 0.49141 0.49361 0.49898 0.52061 Eigenvalues --- 0.52981 0.53749 0.55955 0.57224 0.60898 Eigenvalues --- 0.63575 0.65499 1.26905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-8.28290614D-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= 1.21600708D-03 Quartic linear search produced a step of -0.03357. Iteration 1 RMS(Cart)= 0.00010307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00001 -0.00001 3.30547 R2 3.23621 0.00000 -0.00000 0.00000 0.00000 3.23621 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00001 -0.00000 -0.00001 -0.00001 2.53740 R5 2.66294 -0.00001 -0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00001 -0.00001 2.73026 R9 2.53367 0.00001 -0.00000 0.00001 0.00001 2.53368 R10 2.45205 0.00000 -0.00000 0.00000 0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 -0.00000 0.00000 0.00000 2.50112 R13 2.50223 -0.00000 0.00000 -0.00001 -0.00001 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 -0.00000 0.00000 0.00000 2.19876 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92867 0.00000 -0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89073 0.00000 -0.00000 0.00001 0.00001 2.89074 R20 2.83990 -0.00000 -0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 0.00000 -0.00000 0.00001 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61884 -0.00000 0.00000 -0.00001 -0.00001 2.61883 R30 2.63051 -0.00000 -0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 -0.00000 0.00001 0.00001 2.77362 R34 2.62425 0.00000 -0.00000 0.00001 0.00001 2.62426 R35 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 -0.00000 0.00000 0.00000 2.65245 R41 2.65245 0.00000 -0.00000 0.00001 0.00001 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 -0.00000 0.00001 0.00000 2.65198 R48 2.05079 -0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00001 -0.00000 2.69958 A1 1.56207 -0.00000 -0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09164 0.00000 -0.00000 0.00000 0.00000 2.09164 A4 1.91268 -0.00000 -0.00000 -0.00000 -0.00000 1.91268 A5 2.26710 -0.00000 0.00000 -0.00001 -0.00001 2.26708 A6 1.95537 -0.00000 -0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00001 -0.00001 1.79109 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 -0.00001 -0.00001 1.90093 A11 1.93595 -0.00000 -0.00000 -0.00001 -0.00001 1.93594 A12 1.92267 0.00000 0.00000 0.00001 0.00001 1.92268 A13 1.90963 -0.00000 -0.00000 0.00000 0.00000 1.90963 A14 1.91537 -0.00000 -0.00000 -0.00000 -0.00000 1.91537 A15 1.94106 0.00000 -0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 -0.00000 0.00000 0.00000 1.94625 A17 1.85777 -0.00000 -0.00000 0.00000 0.00000 1.85777 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 0.00000 -0.00001 -0.00001 1.90683 A20 1.88356 0.00000 0.00000 -0.00000 -0.00000 1.88356 A21 1.91745 -0.00000 -0.00000 -0.00001 -0.00001 1.91744 A22 1.90175 0.00000 -0.00000 0.00000 0.00000 1.90175 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89990 0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95496 0.00000 0.00000 0.00001 0.00001 1.95496 A26 1.90664 -0.00000 -0.00000 0.00000 0.00000 1.90664 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 -0.00000 0.00000 0.00000 2.03462 A30 1.92331 0.00000 0.00000 0.00000 0.00000 1.92331 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00001 -0.00001 1.92273 A33 1.89844 0.00000 -0.00000 0.00000 0.00000 1.89844 A34 1.89643 0.00000 -0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 -0.00000 0.00000 0.00000 1.89371 A36 1.98367 0.00000 -0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 -0.00000 0.00001 0.00001 2.12106 A38 2.17842 -0.00000 0.00000 -0.00001 -0.00001 2.17841 A39 2.08190 0.00000 -0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 -0.00000 0.00000 0.00000 2.04592 A41 2.15533 0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 -0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 -0.00000 -0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 -0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 -0.00000 0.00000 0.00000 2.07478 A47 2.20619 -0.00000 0.00000 -0.00001 -0.00001 2.20618 A48 2.04855 0.00000 -0.00000 0.00000 0.00000 2.04855 A49 2.11125 0.00000 -0.00000 0.00001 0.00001 2.11126 A50 2.12338 -0.00000 0.00000 -0.00001 -0.00001 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 -0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 -0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14140 -0.00000 -0.00000 -0.00000 -0.00000 2.14140 A56 2.21510 0.00000 0.00000 -0.00000 -0.00000 2.21510 A57 1.92151 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 -0.00000 0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14158 D123 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 -0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000624 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-8.335739D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761846 -1.633087 2.627142 2 9 0 -3.562615 -1.018322 1.751384 3 9 0 -6.953663 -0.906191 -1.480793 4 8 0 -0.769919 0.275606 -1.203562 5 7 0 -2.138866 1.986188 0.763975 6 7 0 1.556340 -1.068374 0.257632 7 7 0 -1.855308 2.696651 -0.349397 8 7 0 -3.726368 3.486269 0.631478 9 7 0 8.613645 0.928000 -1.745889 10 6 0 -1.497854 -0.216165 -0.101735 11 6 0 -0.873077 -1.582525 0.305150 12 6 0 -1.381933 0.793723 1.068109 13 6 0 -2.971762 -0.418680 -0.466334 14 6 0 -0.802307 -2.536281 -0.888736 15 6 0 0.489334 -1.405931 0.914319 16 6 0 -3.934337 -0.803537 0.467724 17 6 0 -3.417817 -0.208136 -1.772167 18 6 0 2.655941 -0.964203 1.077943 19 6 0 -5.274496 -0.974023 0.158817 20 6 0 -4.752381 -0.368036 -2.134183 21 6 0 -3.260933 2.458995 1.325287 22 6 0 2.411915 -1.233729 2.402315 23 6 0 -5.660370 -0.748587 -1.156007 24 6 0 3.943073 -0.572113 0.491586 25 6 0 -2.836125 3.584672 -0.383435 26 6 0 5.139601 -0.645113 1.221739 27 6 0 3.982923 -0.109154 -0.832887 28 6 0 6.342506 -0.258841 0.652484 29 6 0 5.180445 0.278277 -1.413992 30 6 0 6.367886 0.206393 -0.671282 31 6 0 7.605609 0.603928 -1.263550 32 1 0 -1.531041 -2.008856 1.069268 33 1 0 -0.331436 1.063731 1.198671 34 1 0 -1.765589 0.383506 2.000847 35 1 0 -0.133844 -2.135322 -1.652057 36 1 0 -1.794060 -2.674914 -1.327234 37 1 0 -0.424497 -3.511293 -0.570222 38 1 0 -0.985461 1.225257 -1.278038 39 1 0 -2.686419 0.083277 -2.517781 40 1 0 -5.988706 -1.269612 0.918605 41 1 0 -5.088842 -0.202642 -3.151931 42 1 0 -3.687035 2.036206 2.224034 43 1 0 3.095227 -1.209415 3.239864 44 1 0 -2.900575 4.328079 -1.165880 45 1 0 5.137249 -1.017619 2.241090 46 1 0 3.057467 -0.055771 -1.396172 47 1 0 7.264143 -0.319646 1.222228 48 1 0 5.204085 0.638180 -2.437648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454868 0.000000 3 F 8.771123 4.686017 0.000000 4 O 4.545735 4.266743 6.301761 0.000000 5 N 4.998467 3.468301 6.048728 2.944708 0.000000 6 N 2.562167 5.332682 8.687265 3.058243 4.820921 7 N 5.869916 4.596651 6.344585 2.787315 1.350837 8 N 7.094684 4.644603 5.845583 4.734587 2.188141 9 N 9.345230 12.817191 15.677233 9.421838 11.092145 10 C 3.815846 2.888035 5.669550 1.409166 2.451674 11 C 2.840278 3.105403 6.373425 2.395726 3.814243 12 C 3.593853 2.916460 6.358521 2.409044 1.444790 13 C 4.998421 2.372119 4.137914 2.423562 2.826795 14 C 3.952687 4.110198 6.391159 2.829642 4.997056 15 C 1.749179 4.155623 7.834827 2.983070 4.293776 16 C 5.235014 1.353548 3.594939 3.737818 3.330772 17 C 6.233297 3.618394 3.615853 2.751123 3.589260 18 C 2.536734 6.255148 9.944596 4.298710 5.638577 19 C 6.554725 2.338540 2.347877 4.869174 4.354450 20 C 7.394408 4.115343 2.358426 4.140089 4.557648 21 C 5.884107 3.516291 5.730168 4.167422 1.340765 22 C 1.712530 6.013744 10.143957 5.040289 5.810476 23 C 7.505959 3.595311 1.342733 4.996773 4.854515 24 C 3.975735 7.623748 11.078842 5.079808 6.603717 25 C 7.016693 5.125699 6.190814 3.986443 2.087552 26 C 4.702764 8.726303 12.394309 6.453854 7.753024 27 C 4.966841 8.027464 10.984715 4.782776 6.664588 28 C 6.077137 9.994789 13.481767 7.370016 8.774181 29 C 6.285547 9.388390 12.191965 5.954085 7.825141 30 C 6.759510 10.294857 13.392417 7.157959 8.808659 31 C 8.184058 11.681213 14.638991 8.382175 10.048696 32 H 2.797411 2.360875 6.092907 3.311167 4.052534 33 H 3.241700 3.883420 7.410400 2.565956 2.075257 34 H 3.293451 2.292739 6.379753 3.357266 2.058587 35 H 4.400688 4.958586 6.931813 2.533440 5.181136 36 H 4.822359 3.917904 5.456507 3.125656 5.120343 37 H 3.893355 4.631689 7.088420 3.855002 5.911128 38 H 5.145255 4.566482 6.340632 0.976648 2.465599 39 H 6.427027 4.495220 4.501529 2.331767 3.832859 40 H 6.972888 2.577322 2.611576 5.841834 5.044344 41 H 8.347120 5.199731 2.601008 4.762138 5.369139 42 H 5.780894 3.093383 5.749288 4.832979 2.128638 43 H 2.449407 6.824877 11.106609 6.073605 6.613444 44 H 7.958382 6.126396 6.627539 4.578608 3.128737 45 H 4.435311 8.713635 12.651284 6.959360 8.009155 46 H 4.893348 7.393179 10.047542 3.846530 5.986461 47 H 6.780765 10.862175 14.484350 8.413379 9.692443 48 H 7.109447 9.856318 12.292741 6.110904 8.123204 6 7 8 9 10 6 N 0.000000 7 N 5.116956 0.000000 8 N 6.985094 2.255322 0.000000 9 N 7.602971 10.708749 12.824685 0.000000 10 C 3.191160 2.945099 4.383137 10.307995 0.000000 11 C 2.483682 4.438981 5.825841 10.025338 1.556548 12 C 3.571796 2.419616 3.596780 10.384999 1.549789 13 C 4.631408 3.311410 4.125924 11.733392 1.531781 14 C 3.005349 5.365005 6.865296 10.069564 2.546782 15 C 1.297569 4.891370 6.464191 8.861624 2.529195 16 C 5.501073 4.152273 4.297965 12.858856 2.570164 17 C 5.440802 3.592143 4.418296 12.085014 2.544929 18 C 1.375822 5.982517 7.793580 6.859206 4.382375 19 C 6.832202 5.042121 4.744926 14.146592 3.860733 20 C 6.783156 4.579389 4.853582 13.434327 3.840034 21 C 6.065339 2.199279 1.324119 12.360488 3.507324 22 C 2.314956 6.420981 7.943095 7.768020 4.753104 23 C 7.360811 5.196035 4.986930 14.384243 4.326836 24 C 2.448980 6.709194 8.678154 5.391742 5.484743 25 C 6.430828 1.323534 1.353612 11.832643 4.039392 26 C 3.734758 7.909779 9.799088 4.832234 6.781695 27 C 2.828010 6.495479 8.631604 4.832479 5.530366 28 C 4.870178 8.771707 10.742835 3.509824 7.876668 29 C 4.212118 7.515565 9.685375 3.509866 6.823941 30 C 5.063486 8.598018 10.693397 2.592090 7.897645 31 C 6.457883 9.732631 11.845367 1.163534 9.213870 32 H 3.327939 4.925399 5.933592 10.930000 2.141516 33 H 2.999187 2.717560 4.209034 9.418245 2.165576 34 H 4.022682 3.298839 3.917520 11.048213 2.202757 35 H 2.764418 5.292290 7.051458 9.268835 2.819076 36 H 4.039547 5.460186 6.747632 11.021642 2.763156 37 H 3.252216 6.374524 7.830218 10.137926 3.497062 38 H 3.752303 1.945253 4.033733 9.615097 1.929749 39 H 5.199060 3.496049 4.751808 11.357854 2.709175 40 H 7.576615 5.867201 5.274373 15.005255 4.724256 41 H 7.518846 5.168737 5.456976 13.820762 4.711589 42 H 6.402978 3.227067 2.154174 12.972862 3.908310 43 H 3.358836 7.255890 8.682585 7.738166 5.766214 44 H 7.142281 2.102566 2.149668 12.019743 4.873416 45 H 4.093848 8.330802 10.071720 5.636202 7.082072 46 H 2.452308 5.727733 7.916933 5.653426 4.738379 47 H 5.836957 9.733059 11.645828 3.491060 8.862064 48 H 4.845916 7.644156 9.863272 3.491079 7.148592 11 12 13 14 15 11 C 0.000000 12 C 2.547076 0.000000 13 C 2.520754 2.520317 0.000000 14 C 1.529713 3.905655 3.060914 0.000000 15 C 1.502810 2.892018 3.854874 2.489385 0.000000 16 C 3.162999 3.070255 1.395396 3.827793 4.486779 17 C 3.560883 3.635342 1.395884 3.611316 4.890577 18 C 3.665174 4.403956 5.861180 4.277702 2.217224 19 C 4.445691 4.370788 2.449857 4.851648 5.829156 20 C 4.740710 4.792106 2.440264 4.674988 6.151924 21 C 4.803792 2.523868 3.402138 5.991621 5.401023 22 C 3.912919 4.503771 6.154464 4.781096 2.437233 23 C 5.074309 5.062651 2.795192 5.183442 6.522056 24 C 4.924530 5.527529 6.982557 5.318070 3.578026 25 C 5.570245 3.465697 4.006508 6.469762 6.135875 26 C 6.153956 6.680139 8.288249 6.583076 4.722111 27 C 5.200643 5.762868 6.971213 5.365863 4.115765 28 C 7.344210 7.806894 9.382585 7.655746 5.970259 29 C 6.562253 7.035007 8.236643 6.632568 5.501283 30 C 7.522313 7.964304 9.362786 7.679923 6.298500 31 C 8.895477 9.287011 10.656550 8.983009 7.708698 32 H 1.094784 2.806543 2.638638 2.154765 2.114106 33 H 2.845070 1.092472 3.455591 4.187968 2.617966 34 H 2.745404 1.088793 2.861003 4.219332 3.076899 35 H 2.163958 4.187641 3.522298 1.090995 2.739827 36 H 2.169377 4.235441 2.686768 1.093194 3.442203 37 H 2.165097 4.704676 4.007943 1.093087 2.733404 38 H 3.225330 2.418226 2.703107 3.786063 3.728887 39 H 3.745937 3.881369 2.131154 3.614658 4.907389 40 H 5.161773 5.049956 3.426965 5.636459 6.479475 41 H 5.623892 5.704617 3.426533 5.379806 7.007021 42 H 4.969475 2.862415 3.711626 6.238480 5.568277 43 H 4.949667 5.364144 7.153288 5.830668 3.498208 44 H 6.419495 4.448444 4.798558 7.183243 6.978365 45 H 6.339637 6.867064 8.570002 6.883347 4.849146 46 H 4.546939 5.148067 6.111294 4.616089 3.708990 47 H 8.285545 8.718829 10.374720 8.627703 6.868251 48 H 7.027544 7.462584 8.476291 6.968003 6.135385 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620419 6.751688 0.000000 19 C 1.385826 2.786134 7.983528 0.000000 20 C 2.762025 1.392008 8.096691 2.428513 0.000000 21 C 3.439913 4.090528 6.840238 4.147373 4.710038 22 C 6.648505 7.243198 1.373374 8.011344 8.523871 23 C 2.370383 2.387632 8.613829 1.388699 1.387837 24 C 7.880845 7.709718 1.467739 9.232326 9.085551 25 C 4.602926 4.080727 7.279470 5.198211 4.728748 26 C 9.106590 9.076553 2.508199 10.473366 10.449416 27 C 8.053369 7.460763 2.478560 9.350469 8.835492 28 C 10.292926 10.057107 3.777474 11.649460 11.440015 29 C 9.369655 8.619454 3.758540 10.646491 9.979852 30 C 10.414082 9.856153 4.267156 11.731475 11.230779 31 C 11.753664 11.064992 5.695686 13.054124 12.426690 32 H 2.755082 3.856976 4.315344 3.989142 4.830261 33 H 4.123333 4.468699 3.612687 5.446796 5.718622 34 H 2.909124 4.161193 4.713597 4.189080 5.155989 35 H 4.550920 3.809587 4.075208 5.572628 4.968565 36 H 3.362248 2.986561 5.339842 4.149073 3.837254 37 H 4.552829 4.616869 4.323565 5.521931 5.572846 38 H 3.982406 2.866205 4.858414 5.029633 4.178666 39 H 3.355142 1.084345 6.524359 3.870426 2.149193 40 H 2.154286 3.869943 8.651507 1.083857 3.414799 41 H 3.846539 2.167050 8.857396 3.404489 1.084607 42 H 3.348122 4.591206 7.109804 3.980783 5.090128 43 H 7.567316 8.279055 2.219686 8.921913 9.548469 44 H 5.483686 4.605688 7.994865 5.958406 5.140067 45 H 9.245773 9.484231 2.740922 10.618012 10.833732 46 H 7.274516 6.487980 2.666030 8.525420 7.850853 47 H 11.234295 11.094283 4.655298 12.600656 12.476566 48 H 9.696932 8.688860 4.628180 10.915195 10.011782 21 22 23 24 25 21 C 0.000000 22 C 6.854006 0.000000 23 C 4.711974 8.835090 0.000000 24 C 7.860049 2.536349 9.745349 0.000000 25 C 2.089818 7.649792 5.229757 8.000128 0.000000 26 C 8.956292 3.029934 11.059103 1.403614 9.169508 27 C 7.982891 3.768191 9.669870 1.403619 7.768254 28 C 10.003266 4.411560 12.148231 2.425140 10.004648 29 C 9.138711 4.951276 10.892396 2.426001 8.732680 30 C 10.088342 5.212549 12.075840 2.799652 9.808642 31 C 11.323651 6.617402 13.335181 4.228208 10.894459 32 H 4.797892 4.233762 4.857107 5.688925 5.924622 33 H 3.247268 3.775321 6.101356 4.631131 3.889946 34 H 2.645769 4.497573 5.139716 5.981630 4.132592 35 H 6.304841 4.871519 5.719406 4.864162 6.452136 36 H 5.961929 5.803169 4.323010 6.375309 6.415534 37 H 6.876239 4.697713 5.948954 5.370464 7.496903 38 H 3.671128 5.579765 5.075995 5.536475 3.129235 39 H 4.554478 7.206585 3.375027 7.309993 4.103366 40 H 4.637742 8.530716 2.164090 9.965394 5.932803 41 H 5.520058 9.390109 2.146721 9.746138 5.204138 42 H 1.080769 6.922531 4.803520 8.247621 3.149713 43 H 7.584432 1.081201 9.807983 2.945850 8.443489 44 H 3.135162 8.478696 5.778330 8.578729 1.081216 45 H 9.135370 2.738639 11.322598 2.164554 9.573082 46 H 7.324791 4.028999 8.748621 2.148147 7.000921 47 H 10.886170 5.076640 13.148500 3.409852 10.947022 48 H 9.440951 5.892835 11.027334 3.411066 8.806053 26 27 28 29 30 26 C 0.000000 27 C 2.417983 0.000000 28 C 1.385726 2.792197 0.000000 29 C 2.793099 1.386307 2.430886 0.000000 30 C 2.411903 2.411169 1.403368 1.402427 0.000000 31 C 3.717252 3.717232 2.451731 2.451550 1.428556 32 H 6.810324 6.134399 8.076447 7.512763 8.386292 33 H 5.731747 4.910863 6.825614 6.150104 7.008043 34 H 7.024722 6.427920 8.244507 7.740775 8.563006 35 H 6.187782 4.660918 7.125671 5.841558 6.979831 36 H 7.661136 6.340428 8.715526 7.574469 8.680413 37 H 6.510400 5.573947 7.606956 6.818223 7.743893 38 H 6.874849 5.163686 7.721953 6.239684 7.448352 39 H 8.704089 6.881571 9.575443 7.946316 9.241492 40 H 11.149937 10.190572 12.375430 11.514639 12.545585 41 H 11.133096 9.363953 12.047923 10.426408 11.729346 42 H 9.279200 8.530861 10.408107 9.744627 10.622265 43 H 2.927581 4.311134 4.259454 5.312226 5.292624 44 H 9.750784 8.196491 10.477635 9.042419 10.155654 45 H 1.085284 3.406920 2.133555 3.878252 3.390366 46 H 3.396478 1.084716 3.876817 2.149172 3.398981 47 H 2.149328 3.877398 1.085229 3.413059 2.159948 48 H 3.878417 2.150583 3.413146 1.085339 2.158918 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.322898 3.300998 0.000000 34 H 9.925937 2.578032 1.778479 0.000000 35 H 8.219097 3.061661 4.289479 4.727663 0.000000 36 H 9.955331 2.501206 4.743092 4.520051 1.775665 37 H 9.049771 2.483885 4.905964 4.855758 1.774301 38 H 8.613521 4.033236 2.566696 3.473936 3.486923 39 H 10.381234 4.310318 4.507688 4.621263 3.491032 40 H 13.895227 4.521057 6.125980 4.662484 6.452687 41 H 12.859456 5.808518 6.569958 6.159440 5.526019 42 H 11.905396 4.726978 3.641033 2.544245 6.711997 43 H 6.626650 5.172326 4.590825 5.263088 5.934231 44 H 11.147141 6.857715 4.779911 5.184208 7.047462 45 H 4.583090 6.842646 5.943497 7.047697 6.647576 46 H 4.597650 5.563034 4.412613 5.915621 3.817653 47 H 2.673702 8.957237 7.720564 9.090475 8.141769 48 H 2.673387 8.041591 6.636708 8.266889 6.066543 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983413 4.821886 0.000000 39 H 3.133900 4.672281 2.394648 0.000000 40 H 4.961222 6.180790 6.006835 4.954206 0.000000 41 H 4.505246 6.274433 4.731607 2.501106 4.303190 42 H 6.195927 7.016179 4.496738 5.224938 4.234414 43 H 6.849175 5.674845 6.556759 8.261293 9.376018 44 H 7.091708 8.242665 3.647978 4.460027 6.724267 45 H 7.970106 6.712295 7.409610 9.223264 11.207111 46 H 5.513798 4.974626 4.242671 5.854022 9.416201 47 H 9.700417 8.515555 8.757513 10.637844 13.290321 48 H 7.821997 7.237841 6.324542 7.910398 11.839876 41 42 43 44 45 41 H 0.000000 42 H 5.989867 0.000000 43 H 10.433007 7.587163 0.000000 44 H 5.409282 4.166860 9.274916 0.000000 45 H 11.589728 9.337779 2.281269 10.236725 0.000000 46 H 8.334663 7.935399 4.777567 7.400638 4.298874 47 H 13.105083 11.246420 4.716185 11.429170 2.459456 48 H 10.351885 10.135964 6.332064 8.995458 4.963540 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484795 4.307664 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628055 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1758128301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1215544111 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000003 -0.000001 0.000003 Rot= 1.000000 0.000002 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3336 2812. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 3.62D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 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 0.000001715 -0.000001735 0.000000725 2 9 0.000001372 -0.000001248 0.000002306 3 9 0.000002347 0.000001234 0.000003468 4 8 -0.000001168 0.000000502 0.000003205 5 7 0.000005026 -0.000002032 0.000003002 6 7 -0.000000400 -0.000000099 -0.000002695 7 7 -0.000002695 0.000000533 0.000004181 8 7 0.000000640 -0.000000439 0.000005389 9 7 0.000000879 0.000001819 -0.000004041 10 6 0.000001814 0.000002200 -0.000003417 11 6 -0.000000203 -0.000002600 0.000001702 12 6 -0.000001487 -0.000000611 0.000002355 13 6 -0.000000433 -0.000000927 0.000004296 14 6 -0.000000040 0.000001838 -0.000001877 15 6 0.000000035 -0.000000382 -0.000003635 16 6 -0.000001082 0.000000147 -0.000002112 17 6 -0.000001959 0.000000850 0.000000521 18 6 0.000001378 -0.000001168 -0.000001660 19 6 0.000002343 -0.000000235 0.000003442 20 6 0.000001229 0.000002053 0.000002043 21 6 -0.000003161 0.000000328 0.000002046 22 6 0.000000625 -0.000001004 -0.000002740 23 6 -0.000005778 -0.000000156 0.000001184 24 6 -0.000000018 0.000000153 -0.000001707 25 6 0.000000438 0.000001233 0.000001106 26 6 -0.000000210 -0.000001360 -0.000001965 27 6 0.000000194 0.000000525 -0.000002212 28 6 0.000002236 0.000000066 -0.000003272 29 6 -0.000001472 0.000001327 -0.000003281 30 6 -0.000000127 0.000000450 -0.000002391 31 6 -0.000002924 -0.000000063 -0.000002027 32 1 0.000000616 -0.000000683 -0.000001485 33 1 0.000000828 -0.000001165 0.000000720 34 1 0.000002088 -0.000000918 0.000001667 35 1 -0.000000730 0.000000763 -0.000001610 36 1 -0.000000516 0.000001113 -0.000000633 37 1 -0.000000263 0.000000482 -0.000001639 38 1 -0.000000571 -0.000000062 0.000001196 39 1 -0.000001413 0.000001561 0.000001029 40 1 -0.000000127 -0.000000650 0.000001542 41 1 -0.000001600 0.000001953 0.000002167 42 1 0.000002104 -0.000002420 0.000002966 43 1 0.000001020 -0.000002366 -0.000001929 44 1 -0.000000411 0.000000790 0.000004274 45 1 0.000001217 -0.000001186 -0.000003577 46 1 -0.000000797 0.000000790 -0.000001077 47 1 0.000000360 -0.000000729 -0.000003884 48 1 -0.000000919 0.000001526 -0.000001667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005778 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003139 RMS 0.000000563 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= -8.83D-10 DEPred=-8.34D-10 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.16D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00289 0.00373 0.00519 0.00637 Eigenvalues --- 0.00788 0.01034 0.01306 0.01400 0.01519 Eigenvalues --- 0.01809 0.01852 0.01863 0.02048 0.02059 Eigenvalues --- 0.02121 0.02128 0.02139 0.02165 0.02168 Eigenvalues --- 0.02178 0.02181 0.02197 0.02198 0.02201 Eigenvalues --- 0.02222 0.02233 0.02244 0.02252 0.02263 Eigenvalues --- 0.02431 0.02489 0.02527 0.02756 0.04081 Eigenvalues --- 0.04773 0.05019 0.05279 0.05583 0.05633 Eigenvalues --- 0.05660 0.05687 0.06022 0.06657 0.06733 Eigenvalues --- 0.07842 0.08072 0.08608 0.09209 0.12751 Eigenvalues --- 0.14797 0.15781 0.15951 0.15964 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16046 0.16100 0.16302 0.16369 0.17164 Eigenvalues --- 0.17426 0.19307 0.20501 0.22030 0.22366 Eigenvalues --- 0.22733 0.23263 0.23347 0.23976 0.24061 Eigenvalues --- 0.24400 0.24647 0.24844 0.25001 0.25009 Eigenvalues --- 0.25178 0.25330 0.25858 0.26191 0.27411 Eigenvalues --- 0.27846 0.28913 0.29641 0.31077 0.31992 Eigenvalues --- 0.32521 0.33478 0.34061 0.34289 0.34452 Eigenvalues --- 0.34473 0.34604 0.34713 0.34856 0.35342 Eigenvalues --- 0.35344 0.35389 0.35423 0.35492 0.35539 Eigenvalues --- 0.35588 0.35888 0.35922 0.36082 0.36291 Eigenvalues --- 0.36984 0.41139 0.41547 0.42282 0.42763 Eigenvalues --- 0.42937 0.43767 0.44861 0.45419 0.46285 Eigenvalues --- 0.46527 0.46974 0.47397 0.47531 0.47732 Eigenvalues --- 0.48296 0.49220 0.49425 0.51391 0.52055 Eigenvalues --- 0.53021 0.53873 0.55327 0.56300 0.60890 Eigenvalues --- 0.64510 0.65109 1.26236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.76195043D-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= 1.42922202D-03 Quartic linear search produced a step of 0.14595. Iteration 1 RMS(Cart)= 0.00005402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 -0.00000 0.00000 0.00000 3.30547 R2 3.23621 -0.00000 0.00000 -0.00000 0.00000 3.23621 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53740 -0.00000 -0.00000 -0.00001 -0.00001 2.53739 R5 2.66294 -0.00000 -0.00000 -0.00001 -0.00001 2.66293 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00001 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 0.00000 -0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 -0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00001 0.00001 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 0.00000 2.63692 R25 2.63784 0.00000 -0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 -0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 -0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 -0.00000 0.00000 0.00000 2.61864 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69958 -0.00000 -0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 -0.00000 -0.00000 -0.00000 1.85975 A3 2.09164 0.00000 0.00000 0.00000 0.00001 2.09165 A4 1.91268 -0.00000 -0.00000 -0.00001 -0.00001 1.91267 A5 2.26708 0.00000 -0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 -0.00000 -0.00000 -0.00000 1.95537 A7 1.79109 0.00000 -0.00000 0.00001 0.00001 1.79110 A8 1.79065 0.00000 -0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 -0.00000 -0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 -0.00000 0.00000 0.00000 1.93594 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00001 -0.00001 1.90962 A14 1.91537 0.00000 -0.00000 0.00001 0.00001 1.91537 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00001 -0.00000 1.94625 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 -0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 -0.00000 0.00000 0.00000 1.90683 A20 1.88356 0.00000 -0.00000 0.00001 0.00001 1.88357 A21 1.91744 0.00000 -0.00000 0.00000 0.00000 1.91744 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88251 0.00000 0.00000 0.00000 0.00001 1.88251 A24 1.89989 -0.00000 -0.00000 -0.00001 -0.00001 1.89988 A25 1.95496 0.00000 0.00000 0.00001 0.00001 1.95497 A26 1.90664 -0.00000 0.00000 -0.00001 -0.00001 1.90664 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92331 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 -0.00000 -0.00001 -0.00001 1.92272 A33 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 -0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 0.00000 -0.00000 0.00000 0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 0.00000 -0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 0.00000 -0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 -0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00001 0.00001 2.11126 A50 2.12337 -0.00000 -0.00000 -0.00001 -0.00001 2.12337 A51 2.06627 0.00000 -0.00000 0.00000 0.00000 2.06627 A52 2.12226 -0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 -0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14140 -0.00000 -0.00000 -0.00001 -0.00001 2.14139 A56 2.21510 0.00000 -0.00000 0.00001 0.00001 2.21510 A57 1.92151 0.00000 -0.00000 0.00000 0.00000 1.92151 A58 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25274 A60 2.06872 0.00000 -0.00000 0.00000 0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 -0.00000 -0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 -0.00000 0.00000 -0.00000 2.12452 A64 2.08286 -0.00000 -0.00000 -0.00000 -0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 -0.00000 0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 0.00000 -0.00000 0.00000 0.00000 2.09971 A71 2.07533 -0.00000 0.00000 -0.00000 0.00000 2.07533 A72 2.10859 0.00000 -0.00000 -0.00000 -0.00000 2.10859 A73 2.07376 -0.00000 -0.00000 -0.00000 -0.00000 2.07375 A74 2.10083 0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 -0.00000 -0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 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0.01312 D10 -1.01160 0.00000 0.00000 -0.00001 -0.00001 -1.01161 D11 1.06837 -0.00000 0.00000 -0.00002 -0.00002 1.06835 D12 3.13621 -0.00000 0.00000 -0.00002 -0.00002 3.13619 D13 1.94730 -0.00000 -0.00001 -0.00005 -0.00006 1.94724 D14 -2.25592 -0.00000 -0.00001 -0.00006 -0.00007 -2.25599 D15 -0.18807 -0.00000 -0.00001 -0.00006 -0.00007 -0.18815 D16 -0.02036 -0.00000 0.00000 -0.00002 -0.00002 -0.02038 D17 3.12989 -0.00000 0.00000 -0.00000 -0.00000 3.12989 D18 -2.99389 -0.00000 0.00001 0.00001 0.00003 -2.99387 D19 0.15636 0.00000 0.00001 0.00003 0.00004 0.15640 D20 -0.00437 0.00000 -0.00000 0.00001 0.00000 -0.00436 D21 3.12691 -0.00000 0.00000 -0.00001 -0.00001 3.12691 D22 0.00092 -0.00000 0.00000 -0.00001 -0.00001 0.00091 D23 -3.12778 0.00000 0.00000 0.00000 0.00000 -3.12778 D24 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D25 3.13253 -0.00000 0.00000 -0.00001 -0.00001 3.13252 D26 0.01767 0.00000 -0.00000 0.00002 0.00002 0.01768 D27 -3.13304 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -3.14085 D83 3.13573 -0.00000 -0.00000 -0.00000 -0.00000 3.13572 D84 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00595 D85 0.00295 0.00000 0.00000 0.00001 0.00001 0.00295 D86 -3.12642 0.00000 -0.00000 -0.00000 -0.00000 -3.12642 D87 3.13051 0.00000 0.00000 -0.00000 -0.00000 3.13051 D88 0.00114 -0.00000 -0.00000 -0.00001 -0.00001 0.00113 D89 -2.96774 -0.00000 -0.00000 -0.00001 -0.00002 -2.96776 D90 0.17590 -0.00000 -0.00000 -0.00002 -0.00002 0.17587 D91 0.18841 0.00000 -0.00000 -0.00001 -0.00001 0.18840 D92 -2.95114 -0.00000 -0.00000 -0.00001 -0.00002 -2.95116 D93 -3.14082 0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 -0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 -0.00000 -0.00000 -0.00000 -0.00000 3.13916 D101 -3.13172 -0.00000 -0.00000 -0.00000 -0.00000 -3.13173 D102 0.02245 -0.00000 -0.00000 -0.00000 -0.00000 0.02244 D103 0.00784 0.00000 -0.00000 0.00000 0.00000 0.00784 D104 -3.12118 0.00000 -0.00000 0.00000 0.00000 -3.12118 D105 3.13344 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D107 -0.00616 -0.00000 -0.00000 -0.00000 -0.00000 -0.00617 D108 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12493 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 0.00000 -0.00000 0.00000 0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 0.00000 -0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13994 0.00000 -0.00000 0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 -0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.784397D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.633012 2.627147 2 9 0 -3.562635 -1.018278 1.751388 3 9 0 -6.953644 -0.906214 -1.480831 4 8 0 -0.769913 0.275647 -1.203536 5 7 0 -2.138887 1.986191 0.764027 6 7 0 1.556349 -1.068376 0.257620 7 7 0 -1.855348 2.696685 -0.349330 8 7 0 -3.726453 3.486211 0.631529 9 7 0 8.613675 0.927905 -1.745910 10 6 0 -1.497851 -0.216141 -0.101724 11 6 0 -0.873070 -1.582506 0.305141 12 6 0 -1.381935 0.793734 1.068137 13 6 0 -2.971758 -0.418666 -0.466332 14 6 0 -0.802286 -2.536237 -0.888765 15 6 0 0.489338 -1.405911 0.914313 16 6 0 -3.934343 -0.803515 0.467719 17 6 0 -3.417800 -0.208142 -1.772174 18 6 0 2.655945 -0.964184 1.077936 19 6 0 -5.274495 -0.974013 0.158799 20 6 0 -4.752359 -0.368053 -2.134204 21 6 0 -3.260992 2.458939 1.325320 22 6 0 2.411908 -1.233662 2.402316 23 6 0 -5.660359 -0.748596 -1.156034 24 6 0 3.943084 -0.572115 0.491578 25 6 0 -2.836199 3.584668 -0.383371 26 6 0 5.139603 -0.645077 1.221751 27 6 0 3.982947 -0.109222 -0.832919 28 6 0 6.342514 -0.258829 0.652491 29 6 0 5.180474 0.278186 -1.414029 30 6 0 6.367906 0.206341 -0.671298 31 6 0 7.605634 0.603851 -1.263568 32 1 0 -1.531035 -2.008857 1.069245 33 1 0 -0.331439 1.063755 1.198684 34 1 0 -1.765563 0.383501 2.000879 35 1 0 -0.133809 -2.135269 -1.652070 36 1 0 -1.794034 -2.674854 -1.327277 37 1 0 -0.424489 -3.511256 -0.570260 38 1 0 -0.985478 1.225291 -1.278015 39 1 0 -2.686395 0.083262 -2.517785 40 1 0 -5.988718 -1.269594 0.918578 41 1 0 -5.088809 -0.202675 -3.151958 42 1 0 -3.687085 2.036111 2.224054 43 1 0 3.095213 -1.209325 3.239870 44 1 0 -2.900662 4.328088 -1.165802 45 1 0 5.137240 -1.017532 2.241119 46 1 0 3.057497 -0.055871 -1.396214 47 1 0 7.264146 -0.319604 1.222247 48 1 0 5.204127 0.638038 -2.437702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454876 0.000000 3 F 8.771110 4.686015 0.000000 4 O 4.545698 4.266744 6.301762 0.000000 5 N 4.998404 3.468252 6.048741 2.944716 0.000000 6 N 2.562170 5.332715 8.687260 3.058246 4.820954 7 N 5.869868 4.596607 6.344588 2.787339 1.350837 8 N 7.094623 4.644495 5.845530 4.734586 2.188145 9 N 9.345228 12.817225 15.677234 9.421855 11.092221 10 C 3.815815 2.888041 5.669551 1.409162 2.451677 11 C 2.840279 3.105438 6.373417 2.395721 3.814246 12 C 3.593795 2.916449 6.358538 2.409041 1.444788 13 C 4.998398 2.372120 4.137913 2.423563 2.826799 14 C 3.952713 4.110248 6.391144 2.829632 4.997057 15 C 1.749180 4.155652 7.834819 2.983058 4.293776 16 C 5.235008 1.353550 3.594936 3.737820 3.330753 17 C 6.233269 3.618395 3.615851 2.751128 3.589294 18 C 2.536736 6.255174 9.944589 4.298697 5.638588 19 C 6.554719 2.338539 2.347876 4.869175 4.354440 20 C 7.394386 4.115344 2.358425 4.140092 4.557679 21 C 5.884043 3.516185 5.730132 4.167415 1.340768 22 C 1.712530 6.013756 10.143944 5.040255 5.810437 23 C 7.505949 3.595313 1.342729 4.996778 4.854530 24 C 3.975737 7.623779 11.078840 5.079809 6.603752 25 C 7.016642 5.125623 6.190782 3.986456 2.087558 26 C 4.702764 8.726325 12.394304 6.453846 7.753032 27 C 4.966844 8.027505 10.984717 4.782799 6.664672 28 C 6.077137 9.994814 13.481765 7.370015 8.774208 29 C 6.285549 9.388431 12.191968 5.954110 7.825233 30 C 6.759509 10.294889 13.392416 7.157971 8.808720 31 C 8.184055 11.681245 14.638991 8.382190 10.048766 32 H 2.797424 2.360924 6.092897 3.311162 4.052536 33 H 3.241652 3.883423 7.410410 2.565937 2.075256 34 H 3.293370 2.292748 6.379799 3.357264 2.058589 35 H 4.400698 4.958634 6.931814 2.533442 5.181149 36 H 4.822383 3.917955 5.456486 3.125634 5.120333 37 H 3.893402 4.631733 7.088388 3.854995 5.911126 38 H 5.145221 4.566467 6.340619 0.976647 2.465615 39 H 6.426992 4.495222 4.501527 2.331773 3.832909 40 H 6.972896 2.577326 2.611569 5.841837 5.044325 41 H 8.347094 5.199732 2.601008 4.762142 5.369182 42 H 5.780818 3.093250 5.749248 4.832959 2.128635 43 H 2.449404 6.824883 11.106593 6.073566 6.613390 44 H 7.958334 6.126323 6.627505 4.578623 3.128742 45 H 4.435310 8.713648 12.651275 6.959340 8.009131 46 H 4.893348 7.393225 10.047546 3.846570 5.986574 47 H 6.780767 10.862197 14.484346 8.413374 9.692455 48 H 7.109451 9.856367 12.292750 6.110945 8.123327 6 7 8 9 10 6 N 0.000000 7 N 5.117006 0.000000 8 N 6.985132 2.255321 0.000000 9 N 7.602969 10.708849 12.824816 0.000000 10 C 3.191170 2.945109 4.383119 10.308014 0.000000 11 C 2.483679 4.438995 5.825823 10.025333 1.556549 12 C 3.571820 2.419619 3.596780 10.385041 1.549793 13 C 4.631413 3.311415 4.125885 11.733407 1.531783 14 C 3.005324 5.365016 6.865269 10.069524 2.546780 15 C 1.297569 4.891384 6.464187 8.861622 2.529190 16 C 5.501090 4.152251 4.297883 12.858878 2.570169 17 C 5.440792 3.592181 4.418292 12.085019 2.544931 18 C 1.375822 5.982542 7.793606 6.859203 4.382372 19 C 6.832211 5.042102 4.744840 14.146607 3.860737 20 C 6.783146 4.579417 4.853567 13.434327 3.840036 21 C 6.065369 2.199276 1.324118 12.360592 3.507303 22 C 2.314956 6.420954 7.943070 7.768016 4.753081 23 C 7.360812 5.196041 4.986880 14.384251 4.326841 24 C 2.448983 6.709247 8.678214 5.391738 5.484751 25 C 6.430876 1.323534 1.353613 11.832774 4.039387 26 C 3.734761 7.909804 9.799125 4.832231 6.781693 27 C 2.828009 6.495588 8.631720 4.832476 5.530391 28 C 4.870181 8.771753 10.742898 3.509821 7.876673 29 C 4.212117 7.515684 9.685509 3.509865 6.823967 30 C 5.063485 8.598103 10.693502 2.592089 7.897660 31 C 6.457879 9.732726 11.845487 1.163535 9.213886 32 H 3.327939 4.925409 5.933567 10.929996 2.141518 33 H 2.999220 2.717555 4.209047 9.418288 2.165574 34 H 4.022685 3.298843 3.917527 11.048231 2.202766 35 H 2.764383 5.292316 7.051451 9.268782 2.819085 36 H 4.039521 5.460180 6.747583 11.021594 2.763146 37 H 3.252194 6.374535 7.830186 10.137885 3.497058 38 H 3.752329 1.945283 4.033740 9.615150 1.929744 39 H 5.199040 3.496114 4.751837 11.357852 2.709175 40 H 7.576634 5.867172 5.274270 15.005279 4.724264 41 H 7.518829 5.168780 5.456984 13.820755 4.711591 42 H 6.402992 3.227062 2.154176 12.972950 3.908277 43 H 3.358837 7.255848 8.682547 7.738164 5.766186 44 H 7.142332 2.102566 2.149671 12.019889 4.873414 45 H 4.093853 8.330793 10.071719 5.636198 7.082059 46 H 2.452301 5.727877 7.917074 5.653426 4.738416 47 H 5.836961 9.733089 11.645876 3.491055 8.862065 48 H 4.845916 7.644312 9.863444 3.491077 7.148631 11 12 13 14 15 11 C 0.000000 12 C 2.547082 0.000000 13 C 2.520751 2.520327 0.000000 14 C 1.529713 3.905658 3.060910 0.000000 15 C 1.502809 2.892017 3.854870 2.489382 0.000000 16 C 3.163014 3.070260 1.395396 3.827814 4.486790 17 C 3.560865 3.635364 1.395886 3.611281 4.890561 18 C 3.665171 4.403958 5.861177 4.277689 2.217223 19 C 4.445698 4.370796 2.449857 4.851659 5.829161 20 C 4.740694 4.792128 2.440265 4.674956 6.151910 21 C 4.803771 2.523867 3.402099 5.991593 5.401015 22 C 3.912917 4.503733 6.154447 4.781105 2.437231 23 C 5.074306 5.062671 2.795196 5.183432 6.522053 24 C 4.924529 5.527548 6.982563 5.318050 3.578027 25 C 5.570244 3.465700 4.006487 6.469753 6.135883 26 C 6.153957 6.680137 8.288249 6.583070 4.722113 27 C 5.200639 5.762925 6.971232 5.365816 4.115766 28 C 7.344210 7.806904 9.382589 7.655731 5.970261 29 C 6.562249 7.035066 8.236664 6.632518 5.501283 30 C 7.522309 7.964339 9.362797 7.679888 6.298498 31 C 8.895472 9.287049 10.656563 8.982970 7.708694 32 H 1.094782 2.806554 2.638634 2.154765 2.114109 33 H 2.845080 1.092472 3.455595 4.187968 2.617974 34 H 2.745406 1.088793 2.861032 4.219338 3.076881 35 H 2.163961 4.187649 3.522309 1.090996 2.739818 36 H 2.169374 4.235438 2.686754 1.093193 3.442199 37 H 2.165093 4.704677 4.007929 1.093087 2.733407 38 H 3.225328 2.418232 2.703096 3.786049 3.728888 39 H 3.745910 3.881394 2.131155 3.614602 4.907363 40 H 5.161790 5.049965 3.426967 5.636484 6.479492 41 H 5.623871 5.704643 3.426535 5.379761 7.007001 42 H 4.969437 2.862406 3.711577 6.238436 5.568254 43 H 4.949664 5.364096 7.153266 5.830680 3.498206 44 H 6.419496 4.448446 4.798540 7.183237 6.978375 45 H 6.339640 6.867038 8.569993 6.883357 4.849148 46 H 4.546930 5.148146 6.111319 4.616020 3.708987 47 H 8.285547 8.718829 10.374722 8.627697 6.868253 48 H 7.027541 7.462664 8.476321 6.967943 6.135386 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620429 6.751674 0.000000 19 C 1.385824 2.786132 7.983533 0.000000 20 C 2.762024 1.392007 8.096677 2.428513 0.000000 21 C 3.439838 4.090523 6.840257 4.147303 4.710028 22 C 6.648504 7.243173 1.373374 8.011341 8.523849 23 C 2.370384 2.387633 8.613827 1.388701 1.387838 24 C 7.880862 7.709712 1.467740 9.232336 9.085543 25 C 4.602871 4.080741 7.279500 5.198154 4.728751 26 C 9.106601 9.076544 2.508201 10.473372 10.449406 27 C 8.053396 7.460767 2.478561 9.350488 8.835491 28 C 10.292940 10.057102 3.777475 11.649469 11.440009 29 C 9.369683 8.619461 3.758540 10.646510 9.979852 30 C 10.414101 9.856153 4.267154 11.731488 11.230775 31 C 11.753685 11.064994 5.695682 13.054138 12.426688 32 H 2.755100 3.856957 4.315347 3.989149 4.830243 33 H 4.123339 4.468707 3.612696 5.446804 5.718631 34 H 2.909157 4.161232 4.713578 4.189117 5.156034 35 H 4.550949 3.809572 4.075181 5.572650 4.968552 36 H 3.362267 2.986505 5.339827 4.149083 3.837206 37 H 4.552839 4.616825 4.323563 5.521928 5.572800 38 H 3.982392 2.866202 4.858422 5.029616 4.178659 39 H 3.355142 1.084345 6.524335 3.870425 2.149192 40 H 2.154288 3.869942 8.651524 1.083857 3.414797 41 H 3.846539 2.167050 8.857376 3.404490 1.084607 42 H 3.348033 4.591191 7.109810 3.980703 5.090111 43 H 7.567309 8.279027 2.219687 8.921905 9.548445 44 H 5.483633 4.605703 7.994898 5.958349 5.140070 45 H 9.245776 9.484215 2.740924 10.618012 10.833717 46 H 7.274548 6.487988 2.666026 8.525441 7.850855 47 H 11.234307 11.094275 4.655301 12.600663 12.476558 48 H 9.696968 8.688876 4.628181 10.915221 10.011790 21 22 23 24 25 21 C 0.000000 22 C 6.853978 0.000000 23 C 4.711938 8.835080 0.000000 24 C 7.860097 2.536349 9.745352 0.000000 25 C 2.089819 7.649770 5.229729 8.000192 0.000000 26 C 8.956318 3.029932 11.059103 1.403615 9.169547 27 C 7.982988 3.768193 9.669879 1.403621 7.768377 28 C 10.003314 4.411559 12.148235 2.425140 10.004712 29 C 9.138822 4.951276 10.892406 2.426001 8.732820 30 C 10.088427 5.212546 12.075845 2.799649 9.808748 31 C 11.323747 6.617397 13.335188 4.228203 10.894581 32 H 4.797866 4.233769 4.857103 5.688928 5.924615 33 H 3.247285 3.775288 6.101369 4.631157 3.889952 34 H 2.645776 4.497514 5.139764 5.981626 4.132600 35 H 6.304830 4.871511 5.719412 4.864127 6.452147 36 H 5.961884 5.803175 4.322993 6.375286 6.415503 37 H 6.876205 4.697743 5.948930 5.370451 7.496894 38 H 3.671131 5.579742 5.075985 5.536502 3.129252 39 H 4.554498 7.206551 3.375028 7.309978 4.103414 40 H 4.637659 8.530726 2.164088 9.965415 5.932732 41 H 5.520065 9.390082 2.146721 9.746124 5.204161 42 H 1.080769 6.922493 4.803478 8.247654 3.149714 43 H 7.584392 1.081201 9.807971 2.945850 8.443453 44 H 3.135163 8.478675 5.778299 8.578797 1.081215 45 H 9.135362 2.738637 11.322593 2.164555 9.573083 46 H 7.324911 4.028996 8.748632 2.148146 7.001074 47 H 10.886205 5.076641 13.148502 3.409852 10.947069 48 H 9.441094 5.892837 11.027352 3.411068 8.806233 26 27 28 29 30 26 C 0.000000 27 C 2.417987 0.000000 28 C 1.385727 2.792200 0.000000 29 C 2.793102 1.386306 2.430890 0.000000 30 C 2.411902 2.411167 1.403369 1.402428 0.000000 31 C 3.717248 3.717228 2.451728 2.451549 1.428554 32 H 6.810328 6.134398 8.076451 7.512761 8.386290 33 H 5.731748 4.910927 6.825628 6.150168 7.008081 34 H 7.024695 6.427951 8.244492 7.740809 8.563015 35 H 6.187762 4.660854 7.125643 5.841492 6.979781 36 H 7.661127 6.340376 8.715507 7.574413 8.680372 37 H 6.510407 5.573896 7.606952 6.818169 7.743859 38 H 6.874862 5.163747 7.721977 6.239750 7.448397 39 H 8.704071 6.881566 9.575431 7.946314 9.241484 40 H 11.149954 10.190599 12.375449 11.514666 12.545606 41 H 11.133080 9.363944 12.047910 10.426399 11.729334 42 H 9.279214 8.530940 10.408142 9.744720 10.622333 43 H 2.927578 4.311138 4.259453 5.312230 5.292624 44 H 9.750828 8.196622 10.477705 9.042571 10.155771 45 H 1.085283 3.406923 2.133554 3.878255 3.390365 46 H 3.396479 1.084715 3.876819 2.149173 3.398980 47 H 2.149329 3.877400 1.085229 3.413062 2.159948 48 H 3.878420 2.150583 3.413150 1.085339 2.158918 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.322939 3.301019 0.000000 34 H 9.925951 2.578045 1.778476 0.000000 35 H 8.219044 3.061663 4.289477 4.727670 0.000000 36 H 9.955286 2.501207 4.743085 4.520062 1.775666 37 H 9.049732 2.483873 4.905970 4.855756 1.774302 38 H 8.613571 4.033234 2.566690 3.473944 3.486922 39 H 10.381230 4.310290 4.507696 4.621298 3.490995 40 H 13.895249 4.521078 6.125992 4.662524 6.452719 41 H 12.859447 5.808494 6.569970 6.159488 5.525994 42 H 11.905477 4.726934 3.641047 2.544244 6.711969 43 H 6.626648 5.172334 4.590781 5.263016 5.934226 44 H 11.147275 6.857710 4.779914 5.184215 7.047476 45 H 4.583086 6.842653 5.943473 7.047645 6.647571 46 H 4.597649 5.563027 4.412702 5.915674 3.817563 47 H 2.673697 8.957243 7.720566 9.090450 8.141749 48 H 2.673387 8.041588 6.636793 8.266945 6.066466 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983380 4.821878 0.000000 39 H 3.133819 4.672220 2.394656 0.000000 40 H 4.961249 6.180804 6.006819 4.954205 0.000000 41 H 4.505183 6.274373 4.731604 2.501105 4.303187 42 H 6.195868 7.016125 4.496732 5.224944 4.234320 43 H 6.849186 5.674881 6.556728 8.261257 9.376024 44 H 7.091678 8.242658 3.647995 4.460080 6.724193 45 H 7.970114 6.712327 7.409604 9.223241 11.207122 46 H 5.513726 4.974546 4.242758 5.854022 9.416230 47 H 9.700407 8.515564 8.757529 10.637829 13.290338 48 H 7.821928 7.237769 6.324631 7.910406 11.839909 41 42 43 44 45 41 H 0.000000 42 H 5.989867 0.000000 43 H 10.432978 7.587115 0.000000 44 H 5.409308 4.166862 9.274881 0.000000 45 H 11.589708 9.337759 2.281264 10.236730 0.000000 46 H 8.334655 7.935497 4.777569 7.400800 4.298874 47 H 13.105069 11.246443 4.716186 11.429223 2.459458 48 H 10.351883 10.136086 6.332069 8.995654 4.963542 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484800 4.307666 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865671 0.0628050 0.0601882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1766626658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1224039897 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000003 0.000003 0.000003 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3170. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3242 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3170. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3424 3124. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000002046 -0.000001613 -0.000000248 2 9 0.000001532 -0.000001118 0.000001316 3 9 -0.000000341 0.000001029 0.000002672 4 8 -0.000001192 0.000001421 0.000001652 5 7 -0.000000333 0.000000386 0.000001301 6 7 -0.000000530 -0.000000794 -0.000001668 7 7 -0.000000213 -0.000000108 0.000002657 8 7 -0.000000651 -0.000001245 0.000004658 9 7 -0.000000421 0.000001260 -0.000003349 10 6 -0.000000413 0.000001091 -0.000000682 11 6 0.000000474 -0.000001425 0.000000026 12 6 -0.000000415 -0.000001279 0.000000903 13 6 -0.000000156 -0.000000021 0.000003034 14 6 -0.000000351 0.000001508 -0.000001018 15 6 0.000000302 -0.000000211 -0.000003210 16 6 0.000001147 0.000000174 -0.000000267 17 6 -0.000000765 0.000001133 0.000001646 18 6 0.000002105 0.000000182 -0.000001030 19 6 -0.000000590 -0.000000164 0.000001193 20 6 -0.000000294 0.000001498 0.000001721 21 6 0.000000140 -0.000000094 0.000003998 22 6 0.000000682 -0.000001688 -0.000002616 23 6 -0.000001418 0.000000110 0.000003125 24 6 -0.000000498 -0.000000460 -0.000002463 25 6 0.000001987 -0.000000510 0.000003121 26 6 -0.000000564 -0.000000925 -0.000002934 27 6 -0.000000282 -0.000000047 -0.000000116 28 6 0.000001150 0.000000228 -0.000004284 29 6 -0.000000447 0.000001301 -0.000002806 30 6 -0.000000352 0.000000068 -0.000001778 31 6 -0.000000630 0.000001005 -0.000003492 32 1 0.000000164 -0.000000763 -0.000000598 33 1 0.000000792 -0.000000955 0.000000700 34 1 0.000001248 -0.000001026 0.000001462 35 1 -0.000000916 0.000000846 -0.000001280 36 1 -0.000000715 0.000000783 -0.000001040 37 1 -0.000000092 0.000000105 -0.000002085 38 1 -0.000000317 0.000000527 0.000001160 39 1 -0.000001417 0.000001668 0.000001056 40 1 0.000000512 -0.000000626 0.000001862 41 1 -0.000001361 0.000001982 0.000002430 42 1 0.000001200 -0.000002111 0.000003148 43 1 0.000001209 -0.000002265 -0.000002149 44 1 -0.000000707 0.000000776 0.000004267 45 1 0.000001133 -0.000001389 -0.000003093 46 1 -0.000000942 0.000000930 -0.000001491 47 1 0.000000427 -0.000000708 -0.000003790 48 1 -0.000000926 0.000001533 -0.000001619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004658 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001747 RMS 0.000000381 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= -3.86D-10 DEPred=-2.78D-10 R= 1.38D+00 Trust test= 1.38D+00 RLast= 2.29D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00151 0.00293 0.00368 0.00409 0.00641 Eigenvalues --- 0.00771 0.01032 0.01294 0.01398 0.01524 Eigenvalues --- 0.01810 0.01863 0.01894 0.02048 0.02060 Eigenvalues --- 0.02121 0.02128 0.02150 0.02165 0.02167 Eigenvalues --- 0.02177 0.02182 0.02197 0.02199 0.02202 Eigenvalues --- 0.02223 0.02233 0.02244 0.02253 0.02265 Eigenvalues --- 0.02430 0.02486 0.02518 0.02780 0.04064 Eigenvalues --- 0.04866 0.05074 0.05163 0.05580 0.05628 Eigenvalues --- 0.05677 0.05710 0.06027 0.06680 0.06773 Eigenvalues --- 0.07843 0.08102 0.08610 0.09213 0.12664 Eigenvalues --- 0.14821 0.15395 0.15878 0.15960 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16051 0.16099 0.16240 0.16394 0.17049 Eigenvalues --- 0.17419 0.19296 0.20470 0.22016 0.22291 Eigenvalues --- 0.22734 0.22892 0.23425 0.23937 0.24153 Eigenvalues --- 0.24370 0.24613 0.24904 0.25005 0.25050 Eigenvalues --- 0.25218 0.25540 0.25931 0.26300 0.27562 Eigenvalues --- 0.27947 0.28701 0.29651 0.31163 0.32087 Eigenvalues --- 0.32860 0.33552 0.34262 0.34451 0.34460 Eigenvalues --- 0.34569 0.34688 0.34863 0.35192 0.35344 Eigenvalues --- 0.35346 0.35390 0.35423 0.35496 0.35559 Eigenvalues --- 0.35629 0.35890 0.35934 0.36197 0.36268 Eigenvalues --- 0.37377 0.41267 0.41570 0.42250 0.42410 Eigenvalues --- 0.42906 0.44245 0.44836 0.45347 0.46260 Eigenvalues --- 0.46527 0.46913 0.47400 0.47533 0.47905 Eigenvalues --- 0.48888 0.49382 0.49519 0.52049 0.52486 Eigenvalues --- 0.53573 0.54815 0.55480 0.56760 0.63069 Eigenvalues --- 0.64745 0.65393 1.26232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-9.25886897D-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= 1.50753895D-03 Quartic linear search produced a step of 0.02901. Iteration 1 RMS(Cart)= 0.00002169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 -0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53369 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06563 0.00000 -0.00000 0.00000 0.00000 2.06563 R29 2.61883 0.00000 -0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 -0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 -0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 -0.00000 0.00000 -0.00000 2.69958 A1 1.56207 0.00000 -0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 -0.00000 0.00000 0.00000 1.85976 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91267 0.00000 -0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 -0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 -0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 -0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 -0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 -0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94106 -0.00000 -0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 -0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 -0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 0.00000 -0.00000 0.00000 0.00000 1.90175 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 0.00000 -0.00000 -0.00000 -0.00000 1.89988 A25 1.95497 0.00000 0.00000 0.00001 0.00001 1.95498 A26 1.90664 -0.00000 -0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 0.00000 -0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 -0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 -0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 -0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 -0.00000 0.00000 0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 -0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 -0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 0.00000 -0.00000 0.00000 2.07478 A47 2.20618 0.00000 -0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 0.00000 -0.00000 -0.00000 -0.00000 2.12336 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 -0.00000 -0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 -0.00000 -0.00000 -0.00000 2.14139 A56 2.21510 0.00000 0.00000 0.00001 0.00001 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 -0.00000 -0.00000 -0.00000 -0.00000 2.10887 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 -0.00000 -0.00000 -0.00000 -0.00000 2.12944 A63 2.12452 0.00000 -0.00000 0.00000 0.00000 2.12452 A64 2.08286 -0.00000 -0.00000 -0.00000 -0.00000 2.08286 A65 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A66 2.00349 0.00000 -0.00000 0.00000 0.00000 2.00349 A67 2.12246 0.00000 -0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 -0.00000 0.00000 0.00000 2.10808 A70 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07533 -0.00000 0.00000 -0.00000 -0.00000 2.07533 A72 2.10859 0.00000 -0.00000 0.00000 0.00000 2.10859 A73 2.07375 -0.00000 -0.00000 -0.00000 -0.00000 2.07375 A74 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 0.00000 -0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 -0.00000 -0.00000 -0.00000 -0.00000 2.08873 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 0.00000 -0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 0.00000 -0.00000 0.00000 0.00000 2.09413 A84 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12652 0.00000 0.00000 0.00000 0.00000 -3.12651 D3 -0.00433 0.00000 -0.00000 0.00000 0.00000 -0.00433 D4 3.12621 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85312 -0.00000 -0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 -0.00000 0.00000 0.00000 -0.76855 D7 1.34125 0.00000 -0.00000 0.00000 0.00000 1.34125 D8 3.00618 -0.00000 -0.00000 -0.00001 -0.00001 3.00617 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01161 0.00000 -0.00000 -0.00001 -0.00001 -1.01162 D11 1.06835 -0.00000 -0.00000 -0.00001 -0.00001 1.06834 D12 3.13619 -0.00000 -0.00000 -0.00001 -0.00001 3.13618 D13 1.94724 0.00000 -0.00000 -0.00001 -0.00001 1.94722 D14 -2.25599 -0.00000 -0.00000 -0.00002 -0.00002 -2.25601 D15 -0.18815 -0.00000 -0.00000 -0.00002 -0.00002 -0.18817 D16 -0.02038 0.00000 -0.00000 0.00001 0.00000 -0.02037 D17 3.12989 -0.00000 -0.00000 -0.00001 -0.00001 3.12989 D18 -2.99387 0.00000 0.00000 0.00001 0.00001 -2.99385 D19 0.15640 -0.00000 0.00000 0.00000 0.00000 0.15641 D20 -0.00436 -0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12691 -0.00000 -0.00000 -0.00001 -0.00001 3.12690 D22 0.00091 0.00000 -0.00000 0.00000 0.00000 0.00091 D23 -3.12778 -0.00000 0.00000 -0.00000 -0.00000 -3.12778 D24 -0.00199 -0.00000 -0.00000 -0.00001 -0.00001 -0.00200 D25 3.13252 0.00000 -0.00000 0.00000 0.00000 3.13252 D26 0.01768 -0.00000 0.00000 -0.00001 -0.00001 0.01768 D27 -3.13304 0.00000 -0.00000 0.00000 0.00000 -3.13304 D28 -0.00969 0.00000 -0.00000 0.00001 0.00001 -0.00968 D29 3.13914 0.00000 -0.00000 0.00000 0.00000 3.13914 D30 -0.93659 -0.00000 0.00000 -0.00001 -0.00001 -0.93660 D31 1.22122 -0.00000 -0.00000 -0.00001 -0.00001 1.22121 D32 -3.01187 -0.00000 0.00000 -0.00001 -0.00001 -3.01188 D33 -3.00726 -0.00000 0.00000 -0.00001 -0.00001 -3.00726 D34 -0.84944 -0.00000 0.00000 -0.00001 -0.00001 -0.84945 D35 1.20065 0.00000 0.00000 -0.00000 -0.00000 1.20065 D36 1.16886 0.00000 0.00000 -0.00000 -0.00000 1.16885 D37 -2.95652 0.00000 -0.00000 -0.00000 -0.00000 -2.95652 D38 -0.90642 0.00000 0.00000 -0.00000 -0.00000 -0.90642 D39 1.23628 -0.00000 0.00000 0.00001 0.00001 1.23629 D40 -0.84482 0.00000 0.00000 0.00001 0.00001 -0.84481 D41 -2.95510 -0.00000 0.00000 0.00001 0.00001 -2.95509 D42 -2.98970 0.00000 0.00000 0.00001 0.00001 -2.98969 D43 1.21238 0.00000 0.00000 0.00001 0.00001 1.21239 D44 -0.89789 0.00000 0.00000 0.00001 0.00001 -0.89788 D45 -0.88608 -0.00000 0.00000 0.00000 0.00000 -0.88608 D46 -2.96719 -0.00000 0.00000 0.00001 0.00001 -2.96718 D47 1.20572 -0.00000 0.00000 0.00001 0.00001 1.20573 D48 -3.05714 0.00000 0.00000 0.00000 0.00000 -3.05714 D49 0.07309 0.00000 0.00000 0.00000 0.00001 0.07309 D50 1.15562 -0.00000 0.00000 -0.00000 -0.00000 1.15562 D51 -1.99734 0.00000 0.00000 0.00000 0.00000 -1.99734 D52 -0.95589 -0.00000 0.00000 -0.00000 0.00000 -0.95589 D53 2.17433 -0.00000 0.00000 0.00000 0.00000 2.17433 D54 1.11579 0.00000 0.00000 -0.00000 -0.00000 1.11579 D55 -0.98277 0.00000 0.00000 -0.00000 -0.00000 -0.98277 D56 -3.07505 0.00000 0.00000 -0.00000 -0.00000 -3.07505 D57 -1.05358 0.00000 0.00000 0.00000 0.00000 -1.05357 D58 3.13105 0.00000 0.00000 0.00000 0.00000 3.13105 D59 1.03877 0.00000 0.00000 0.00000 0.00000 1.03878 D60 -3.12176 -0.00000 0.00000 -0.00000 -0.00000 -3.12176 D61 1.06286 -0.00000 0.00000 -0.00000 -0.00000 1.06286 D62 -1.02941 -0.00000 0.00000 -0.00000 -0.00000 -1.02941 D63 1.87920 -0.00000 -0.00000 -0.00002 -0.00002 1.87918 D64 -1.25129 -0.00000 -0.00000 -0.00001 -0.00002 -1.25131 D65 -2.23760 -0.00000 -0.00000 -0.00002 -0.00002 -2.23763 D66 0.91508 -0.00000 -0.00000 -0.00002 -0.00002 0.91507 D67 -0.15525 -0.00000 -0.00000 -0.00002 -0.00002 -0.15528 D68 2.99743 -0.00000 -0.00000 -0.00001 -0.00001 2.99742 D69 -0.00736 0.00000 0.00000 0.00000 0.00001 -0.00736 D70 3.12619 0.00000 0.00000 0.00000 0.00000 3.12620 D71 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D72 -0.00447 0.00000 -0.00000 0.00000 0.00000 -0.00447 D73 -3.12841 -0.00000 -0.00000 -0.00000 -0.00000 -3.12841 D74 0.01976 -0.00000 -0.00000 -0.00000 -0.00000 0.01975 D75 0.00249 -0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13252 -0.00000 0.00000 -0.00000 -0.00000 -3.13253 D77 3.13664 0.00000 -0.00000 0.00000 -0.00000 3.13663 D78 -0.00259 0.00000 -0.00000 0.00000 0.00000 -0.00259 D79 0.00293 0.00000 -0.00000 0.00000 0.00000 0.00293 D80 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D81 0.00083 0.00000 -0.00000 0.00000 -0.00000 0.00083 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13572 -0.00000 -0.00000 -0.00000 -0.00000 3.13572 D84 -0.00595 -0.00000 0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12642 -0.00000 -0.00000 -0.00000 -0.00000 -3.12642 D87 3.13051 0.00000 -0.00000 0.00000 0.00000 3.13051 D88 0.00113 0.00000 -0.00000 0.00000 0.00000 0.00113 D89 -2.96776 0.00000 -0.00000 0.00001 0.00001 -2.96775 D90 0.17587 0.00000 -0.00000 0.00001 0.00001 0.17588 D91 0.18840 -0.00000 -0.00000 0.00000 0.00000 0.18840 D92 -2.95116 -0.00000 -0.00000 0.00000 0.00000 -2.95115 D93 -3.14082 0.00000 -0.00000 0.00000 0.00000 -3.14082 D94 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 -0.00000 0.00000 0.00000 -0.00161 D96 3.13993 -0.00000 -0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 -0.00000 0.00000 0.00000 3.13916 D101 -3.13173 -0.00000 -0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 -0.00000 -0.00000 -0.00000 0.02244 D103 0.00784 -0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12118 -0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D107 -0.00617 0.00000 -0.00000 0.00000 0.00000 -0.00617 D108 3.13905 0.00000 -0.00000 -0.00000 -0.00000 3.13905 D109 -0.00426 -0.00000 -0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 -0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 -0.00000 0.00000 0.00000 -3.13994 D119 3.13429 0.00000 -0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.445008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761834 -1.632972 2.627150 2 9 0 -3.562628 -1.018280 1.751384 3 9 0 -6.953635 -0.906236 -1.480839 4 8 0 -0.769909 0.275675 -1.203521 5 7 0 -2.138905 1.986191 0.764042 6 7 0 1.556354 -1.068373 0.257616 7 7 0 -1.855362 2.696693 -0.349309 8 7 0 -3.726496 3.486181 0.631530 9 7 0 8.613697 0.927850 -1.745919 10 6 0 -1.497850 -0.216126 -0.101719 11 6 0 -0.873067 -1.582494 0.305138 12 6 0 -1.381942 0.793741 1.068148 13 6 0 -2.971755 -0.418656 -0.466331 14 6 0 -0.802282 -2.536217 -0.888773 15 6 0 0.489341 -1.405897 0.914309 16 6 0 -3.934339 -0.803517 0.467714 17 6 0 -3.417797 -0.208131 -1.772174 18 6 0 2.655948 -0.964170 1.077936 19 6 0 -5.274489 -0.974026 0.158793 20 6 0 -4.752353 -0.368052 -2.134206 21 6 0 -3.261024 2.458918 1.325325 22 6 0 2.411905 -1.233630 2.402318 23 6 0 -5.660354 -0.748609 -1.156040 24 6 0 3.943090 -0.572113 0.491577 25 6 0 -2.836227 3.584661 -0.383357 26 6 0 5.139608 -0.645073 1.221752 27 6 0 3.982958 -0.109235 -0.832924 28 6 0 6.342523 -0.258839 0.652489 29 6 0 5.180488 0.278159 -1.414038 30 6 0 6.367918 0.206315 -0.671305 31 6 0 7.605650 0.603809 -1.263578 32 1 0 -1.531033 -2.008848 1.069240 33 1 0 -0.331447 1.063770 1.198692 34 1 0 -1.765562 0.383503 2.000891 35 1 0 -0.133806 -2.135246 -1.652077 36 1 0 -1.794031 -2.674833 -1.327284 37 1 0 -0.424484 -3.511237 -0.570272 38 1 0 -0.985475 1.225319 -1.277994 39 1 0 -2.686395 0.083283 -2.517783 40 1 0 -5.988711 -1.269616 0.918570 41 1 0 -5.088803 -0.202674 -3.151960 42 1 0 -3.687120 2.036073 2.224049 43 1 0 3.095206 -1.209285 3.239875 44 1 0 -2.900693 4.328082 -1.165786 45 1 0 5.137242 -1.017518 2.241123 46 1 0 3.057507 -0.055887 -1.396220 47 1 0 7.264154 -0.319613 1.222245 48 1 0 5.204145 0.638000 -2.437715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454861 0.000000 3 F 8.771099 4.686016 0.000000 4 O 4.545680 4.266739 6.301768 0.000000 5 N 4.998380 3.468239 6.048740 2.944710 0.000000 6 N 2.562172 5.332714 8.687257 3.058250 4.820972 7 N 5.869841 4.596596 6.344592 2.787332 1.350837 8 N 7.094599 4.644470 5.845499 4.734572 2.188144 9 N 9.345228 12.817232 15.677243 9.421868 11.092269 10 C 3.815803 2.888036 5.669551 1.409160 2.451672 11 C 2.840280 3.105431 6.373409 2.395722 3.814243 12 C 3.593772 2.916441 6.358539 2.409037 1.444788 13 C 4.998388 2.372117 4.137913 2.423565 2.826791 14 C 3.952724 4.110240 6.391128 2.829638 4.997053 15 C 1.749182 4.155646 7.834813 2.983052 4.293776 16 C 5.234997 1.353550 3.594935 3.737820 3.330745 17 C 6.233260 3.618394 3.615851 2.751135 3.589290 18 C 2.536736 6.255170 9.944585 4.298693 5.638597 19 C 6.554708 2.338540 2.347875 4.869178 4.354435 20 C 7.394376 4.115343 2.358425 4.140099 4.557677 21 C 5.884020 3.516162 5.730113 4.167405 1.340769 22 C 1.712530 6.013746 10.143936 5.040240 5.810428 23 C 7.505939 3.595314 1.342728 4.996785 4.854529 24 C 3.975737 7.623778 11.078839 5.079810 6.603773 25 C 7.016615 5.125606 6.190773 3.986443 2.087555 26 C 4.702764 8.726323 12.394302 6.453846 7.753051 27 C 4.966843 8.027508 10.984720 4.782807 6.664707 28 C 6.077138 9.994815 13.481766 7.370018 8.774236 29 C 6.285549 9.388436 12.191972 5.954120 7.825274 30 C 6.759509 10.294892 13.392419 7.157978 8.808758 31 C 8.184055 11.681250 14.638996 8.382200 10.048809 32 H 2.797428 2.360916 6.092887 3.311162 4.052529 33 H 3.241631 3.883417 7.410410 2.565925 2.075255 34 H 3.293342 2.292749 6.379810 3.357262 2.058590 35 H 4.400709 4.958627 6.931800 2.533450 5.181148 36 H 4.822392 3.917946 5.456467 3.125642 5.120325 37 H 3.893423 4.631725 7.088369 3.855000 5.911121 38 H 5.145198 4.566463 6.340631 0.976647 2.465611 39 H 6.426986 4.495221 4.501526 2.331784 3.832908 40 H 6.972885 2.577329 2.611568 5.841839 5.044320 41 H 8.347085 5.199731 2.601008 4.762150 5.369181 42 H 5.780793 3.093216 5.749217 4.832945 2.128634 43 H 2.449402 6.824870 11.106583 6.073549 6.613376 44 H 7.958306 6.126306 6.627494 4.578610 3.128739 45 H 4.435312 8.713644 12.651272 6.959336 8.009142 46 H 4.893345 7.393227 10.047548 3.846581 5.986611 47 H 6.780769 10.862198 14.484347 8.413375 9.692481 48 H 7.109451 9.856375 12.292757 6.110960 8.123376 6 7 8 9 10 6 N 0.000000 7 N 5.117020 0.000000 8 N 6.985147 2.255322 0.000000 9 N 7.602969 10.708899 12.824885 0.000000 10 C 3.191177 2.945103 4.383103 10.308029 0.000000 11 C 2.483680 4.438992 5.825810 10.025335 1.556550 12 C 3.571836 2.419616 3.596777 10.385074 1.549792 13 C 4.631416 3.311409 4.125856 11.733419 1.531782 14 C 3.005319 5.365012 6.865248 10.069515 2.546781 15 C 1.297569 4.891381 6.464184 8.861622 2.529189 16 C 5.501091 4.152246 4.297853 12.858888 2.570167 17 C 5.440795 3.592179 4.418261 12.085031 2.544932 18 C 1.375823 5.982547 7.793619 6.859203 4.382373 19 C 6.832210 5.042101 4.744809 14.146617 3.860736 20 C 6.783145 4.579419 4.853534 13.434338 3.840036 21 C 6.065387 2.199278 1.324117 12.360651 3.507292 22 C 2.314956 6.420939 7.943064 7.768017 4.753073 23 C 7.360812 5.196045 4.986849 14.384262 4.326843 24 C 2.448983 6.709265 8.678242 5.391738 5.484757 25 C 6.430889 1.323533 1.353614 11.832834 4.039375 26 C 3.734762 7.909820 9.799154 4.832230 6.781698 27 C 2.828008 6.495622 8.631762 4.832478 5.530402 28 C 4.870182 8.771778 10.742939 3.509818 7.876680 29 C 4.212116 7.515726 9.685562 3.509867 6.823979 30 C 5.063484 8.598139 10.693554 2.592090 7.897670 31 C 6.457879 9.732769 11.845549 1.163535 9.213898 32 H 3.327940 4.925403 5.933548 10.929998 2.141518 33 H 2.999242 2.717548 4.209050 9.418323 2.165571 34 H 4.022696 3.298842 3.917528 11.048254 2.202770 35 H 2.764379 5.292315 7.051434 9.268774 2.819086 36 H 4.039518 5.460173 6.747553 11.021587 2.763146 37 H 3.252185 6.374531 7.830165 10.137867 3.497058 38 H 3.752335 1.945277 4.033730 9.615172 1.929744 39 H 5.199046 3.496113 4.751810 11.357867 2.709179 40 H 7.576633 5.867171 5.274241 15.005288 4.724263 41 H 7.518827 5.168783 5.456952 13.820765 4.711591 42 H 6.403004 3.227062 2.154178 12.973006 3.908261 43 H 3.358837 7.255828 8.682539 7.738167 5.766176 44 H 7.142344 2.102565 2.149672 12.019955 4.873401 45 H 4.093854 8.330799 10.071740 5.636196 7.082061 46 H 2.452298 5.727915 7.917115 5.653430 4.738427 47 H 5.836962 9.733111 11.645917 3.491050 8.862071 48 H 4.845915 7.644363 9.863505 3.491080 7.148646 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520749 2.520326 0.000000 14 C 1.529713 3.905659 3.060904 0.000000 15 C 1.502808 2.892019 3.854867 2.489382 0.000000 16 C 3.163008 3.070258 1.395395 3.827804 4.486786 17 C 3.560863 3.635366 1.395886 3.611274 4.890558 18 C 3.665173 4.403964 5.861177 4.277691 2.217224 19 C 4.445691 4.370796 2.449857 4.851646 5.829156 20 C 4.740689 4.792130 2.440265 4.674944 6.151904 21 C 4.803762 2.523866 3.402079 5.991578 5.401015 22 C 3.912916 4.503723 6.154440 4.781110 2.437232 23 C 5.074300 5.062674 2.795197 5.183419 6.522049 24 C 4.924530 5.527564 6.982566 5.318048 3.578028 25 C 5.570234 3.465695 4.006469 6.469739 6.135878 26 C 6.153958 6.680149 8.288251 6.583069 4.722114 27 C 5.200640 5.762950 6.971239 5.365807 4.115765 28 C 7.344212 7.806923 9.382594 7.655728 5.970262 29 C 6.562250 7.035095 8.236672 6.632507 5.501282 30 C 7.522310 7.964364 9.362804 7.679880 6.298497 31 C 8.895472 9.287078 10.656572 8.982960 7.708694 32 H 1.094782 2.806552 2.638630 2.154765 2.114111 33 H 2.845084 1.092472 3.455592 4.187971 2.617980 34 H 2.745409 1.088793 2.861040 4.219340 3.076881 35 H 2.163962 4.187653 3.522304 1.090995 2.739818 36 H 2.169373 4.235436 2.686747 1.093193 3.442198 37 H 2.165092 4.704677 4.007924 1.093087 2.733408 38 H 3.225330 2.418229 2.703102 3.786054 3.728883 39 H 3.745912 3.881399 2.131157 3.614600 4.907364 40 H 5.161783 5.049964 3.426967 5.636471 6.479486 41 H 5.623865 5.704645 3.426535 5.379749 7.006995 42 H 4.969421 2.862401 3.711548 6.238412 5.568249 43 H 4.949662 5.364081 7.153257 5.830686 3.498206 44 H 6.419486 4.448442 4.798522 7.183221 6.978370 45 H 6.339641 6.867044 8.569993 6.883360 4.849150 46 H 4.546929 5.148174 6.111326 4.616007 3.708983 47 H 8.285549 8.718846 10.374726 8.627695 6.868255 48 H 7.027541 7.462699 8.476333 6.967929 6.135385 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620428 6.751674 0.000000 19 C 1.385824 2.786132 7.983530 0.000000 20 C 2.762022 1.392007 8.096675 2.428512 0.000000 21 C 3.439815 4.090504 6.840270 4.147281 4.710008 22 C 6.648496 7.243166 1.373373 8.011333 8.523841 23 C 2.370384 2.387634 8.613826 1.388701 1.387839 24 C 7.880863 7.709715 1.467740 9.232337 9.085544 25 C 4.602855 4.080724 7.279507 5.198142 4.728737 26 C 9.106601 9.076546 2.508201 10.473372 10.449406 27 C 8.053402 7.460774 2.478559 9.350492 8.835496 28 C 10.292944 10.057107 3.777476 11.649472 11.440011 29 C 9.369689 8.619469 3.758539 10.646516 9.979858 30 C 10.414107 9.856160 4.267154 11.731493 11.230780 31 C 11.753692 11.065003 5.695682 13.054144 12.426695 32 H 2.755093 3.856954 4.315349 3.989140 4.830236 33 H 4.123338 4.468705 3.612707 5.446803 5.718630 34 H 2.909165 4.161241 4.713579 4.189126 5.156043 35 H 4.550941 3.809565 4.075184 5.572638 4.968541 36 H 3.362256 2.986497 5.339828 4.149067 3.837191 37 H 4.552829 4.616817 4.323564 5.521913 5.572787 38 H 3.982395 2.866214 4.858418 5.029624 4.178672 39 H 3.355141 1.084345 6.524338 3.870425 2.149190 40 H 2.154289 3.869942 8.651522 1.083857 3.414796 41 H 3.846536 2.167049 8.857374 3.404489 1.084607 42 H 3.347999 4.591164 7.109820 3.980669 5.090081 43 H 7.567300 8.279019 2.219687 8.921895 9.548435 44 H 5.483617 4.605685 7.994903 5.958336 5.140055 45 H 9.245775 9.484216 2.740925 10.618010 10.833716 46 H 7.274553 6.487995 2.666023 8.525445 7.850860 47 H 11.234310 11.094280 4.655302 12.600665 12.476560 48 H 9.696977 8.688887 4.628180 10.915230 10.011798 21 22 23 24 25 21 C 0.000000 22 C 6.853973 0.000000 23 C 4.711919 8.835073 0.000000 24 C 7.860124 2.536348 9.745354 0.000000 25 C 2.089819 7.649758 5.229718 8.000214 0.000000 26 C 8.956345 3.029934 11.059104 1.403614 9.169567 27 C 7.983027 3.768191 9.669884 1.403620 7.768414 28 C 10.003350 4.411561 12.148238 2.425141 10.004744 29 C 9.138870 4.951276 10.892413 2.426002 8.732867 30 C 10.088472 5.212546 12.075851 2.799649 9.808793 31 C 11.323800 6.617398 13.335196 4.228203 10.894634 32 H 4.797851 4.233771 4.857094 5.688930 5.924602 33 H 3.247290 3.775280 6.101370 4.631177 3.889947 34 H 2.645778 4.497499 5.139775 5.981634 4.132599 35 H 6.304820 4.871517 5.719400 4.864126 6.452136 36 H 5.961862 5.803180 4.322976 6.375284 6.415484 37 H 6.876191 4.697754 5.948914 5.370445 7.496880 38 H 3.671125 5.579724 5.075998 5.536506 3.129241 39 H 4.554483 7.206547 3.375028 7.309984 4.103397 40 H 4.637638 8.530718 2.164087 9.965415 5.932720 41 H 5.520048 9.390075 2.146721 9.746125 5.204149 42 H 1.080769 6.922488 4.803447 8.247679 3.149716 43 H 7.584384 1.081201 9.807962 2.945851 8.443437 44 H 3.135163 8.478662 5.778288 8.578819 1.081215 45 H 9.135380 2.738640 11.322593 2.164555 9.573095 46 H 7.324950 4.028992 8.748637 2.148145 7.001113 47 H 10.886240 5.076644 13.148505 3.409853 10.947100 48 H 9.441149 5.892836 11.027361 3.411068 8.806292 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793102 1.386306 2.430890 0.000000 30 C 2.411902 2.411167 1.403369 1.402428 0.000000 31 C 3.717248 3.717229 2.451727 2.451550 1.428554 32 H 6.810330 6.134399 8.076453 7.512761 8.386291 33 H 5.731765 4.910957 6.825651 6.150201 7.008111 34 H 7.024700 6.427969 8.244503 7.740830 8.563033 35 H 6.187763 4.660846 7.125641 5.841482 6.979774 36 H 7.661126 6.340370 8.715505 7.574404 8.680365 37 H 6.510404 5.573881 7.606945 6.818150 7.743845 38 H 6.874863 5.163763 7.721984 6.239769 7.448411 39 H 8.704077 6.881576 9.575439 7.946325 9.241494 40 H 11.149953 10.190603 12.375451 11.514672 12.545611 41 H 11.133080 9.363947 12.047912 10.426404 11.729339 42 H 9.279239 8.530975 10.408177 9.744763 10.622376 43 H 2.927582 4.311138 4.259458 5.312231 5.292627 44 H 9.750849 8.196660 10.477739 9.042621 10.155818 45 H 1.085283 3.406922 2.133555 3.878254 3.390365 46 H 3.396478 1.084715 3.876819 2.149174 3.398981 47 H 2.149330 3.877399 1.085228 3.413061 2.159947 48 H 3.878420 2.150584 3.413149 1.085338 2.158918 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.322971 3.301021 0.000000 34 H 9.925971 2.578046 1.778475 0.000000 35 H 8.219035 3.061664 4.289481 4.727674 0.000000 36 H 9.955277 2.501206 4.743085 4.520064 1.775666 37 H 9.049714 2.483873 4.905974 4.855757 1.774302 38 H 8.613588 4.033234 2.566676 3.473943 3.486929 39 H 10.381241 4.310291 4.507696 4.621308 3.490992 40 H 13.895256 4.521068 6.125993 4.662532 6.452708 41 H 12.859453 5.808487 6.569969 6.159497 5.525982 42 H 11.905527 4.726910 3.641053 2.544243 6.711952 43 H 6.626651 5.172335 4.590769 5.262996 5.934233 44 H 11.147332 6.857696 4.779908 5.184214 7.047465 45 H 4.583085 6.842656 5.943482 7.047643 6.647577 46 H 4.597651 5.563026 4.412733 5.915694 3.817550 47 H 2.673695 8.957245 7.720587 9.090458 8.141749 48 H 2.673387 8.041589 6.636830 8.266971 6.066452 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983388 4.821882 0.000000 39 H 3.133817 4.672218 2.394672 0.000000 40 H 4.961233 6.180788 6.006826 4.954205 0.000000 41 H 4.505168 6.274359 4.731618 2.501103 4.303186 42 H 6.195837 7.016101 4.496723 5.224922 4.234286 43 H 6.849191 5.674894 6.556706 8.261252 9.376014 44 H 7.091658 8.242644 3.647985 4.460061 6.724181 45 H 7.970117 6.712330 7.409600 9.223245 11.207119 46 H 5.513715 4.974525 4.242779 5.854032 9.416234 47 H 9.700406 8.515558 8.757533 10.637836 13.290340 48 H 7.821916 7.237746 6.324657 7.910420 11.839918 41 42 43 44 45 41 H 0.000000 42 H 5.989840 0.000000 43 H 10.432969 7.587107 0.000000 44 H 5.409294 4.166864 9.274864 0.000000 45 H 11.589708 9.337776 2.281269 10.236741 0.000000 46 H 8.334659 7.935531 4.777565 7.400840 4.298872 47 H 13.105071 11.246478 4.716192 11.429255 2.459459 48 H 10.351891 10.136135 6.332070 8.995716 4.963542 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484802 4.307664 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865689 0.0628048 0.0601882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1778833996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1236245557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3336 2812. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001608 -0.000001911 -0.000001048 2 9 0.000000901 -0.000001152 0.000001120 3 9 -0.000001127 0.000000841 0.000002472 4 8 -0.000001082 0.000000659 0.000000609 5 7 -0.000000148 -0.000000014 0.000002871 6 7 -0.000000392 -0.000000661 -0.000001209 7 7 -0.000000455 0.000000451 0.000003451 8 7 0.000000468 0.000000094 0.000004388 9 7 -0.000001173 0.000001064 -0.000003136 10 6 -0.000000486 0.000000084 0.000000713 11 6 0.000000493 -0.000000634 -0.000000683 12 6 0.000000395 -0.000001149 0.000000975 13 6 0.000000035 0.000000335 0.000001244 14 6 -0.000000414 0.000001067 -0.000000901 15 6 0.000000619 -0.000000086 -0.000002058 16 6 0.000001024 -0.000000157 0.000001019 17 6 -0.000000365 0.000001083 0.000001891 18 6 0.000001273 -0.000000410 -0.000001588 19 6 -0.000000740 -0.000000209 0.000001232 20 6 -0.000000956 0.000001337 0.000001752 21 6 0.000000979 -0.000001528 0.000002622 22 6 0.000000806 -0.000001552 -0.000002071 23 6 0.000000039 0.000000650 0.000003034 24 6 -0.000000066 -0.000000465 -0.000002445 25 6 -0.000000104 -0.000000096 0.000002698 26 6 0.000000232 -0.000000682 -0.000003064 27 6 -0.000000309 0.000000308 -0.000000981 28 6 0.000000253 -0.000000210 -0.000003680 29 6 -0.000000487 0.000001015 -0.000002347 30 6 -0.000000557 0.000000286 -0.000002281 31 6 0.000000272 0.000001256 -0.000003741 32 1 0.000000481 -0.000000854 -0.000000477 33 1 0.000000641 -0.000000829 0.000000824 34 1 0.000000958 -0.000001196 0.000001206 35 1 -0.000000829 0.000001002 -0.000001261 36 1 -0.000000685 0.000000747 -0.000001042 37 1 -0.000000125 0.000000169 -0.000002226 38 1 -0.000000616 0.000000749 0.000001168 39 1 -0.000001214 0.000001703 0.000001214 40 1 0.000000615 -0.000000659 0.000002034 41 1 -0.000001380 0.000002009 0.000002362 42 1 0.000001057 -0.000001642 0.000003080 43 1 0.000001485 -0.000002087 -0.000002150 44 1 -0.000000738 0.000000870 0.000004318 45 1 0.000001098 -0.000001451 -0.000002880 46 1 -0.000000768 0.000000968 -0.000001575 47 1 0.000000553 -0.000000726 -0.000003582 48 1 -0.000001068 0.000001615 -0.000001871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004388 RMS 0.000001498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001049 RMS 0.000000187 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.02D-10 DEPred=-7.45D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 7.77D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00152 0.00289 0.00322 0.00377 0.00642 Eigenvalues --- 0.00761 0.01030 0.01277 0.01414 0.01528 Eigenvalues --- 0.01811 0.01864 0.01924 0.02046 0.02060 Eigenvalues --- 0.02122 0.02129 0.02151 0.02165 0.02168 Eigenvalues --- 0.02179 0.02197 0.02199 0.02201 0.02223 Eigenvalues --- 0.02230 0.02244 0.02251 0.02263 0.02313 Eigenvalues --- 0.02424 0.02469 0.02511 0.02819 0.04061 Eigenvalues --- 0.04921 0.05143 0.05370 0.05612 0.05651 Eigenvalues --- 0.05691 0.05894 0.06200 0.06689 0.06852 Eigenvalues --- 0.07864 0.08320 0.08548 0.09190 0.12601 Eigenvalues --- 0.14971 0.15058 0.15917 0.15975 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16010 Eigenvalues --- 0.16057 0.16114 0.16298 0.16423 0.17173 Eigenvalues --- 0.17731 0.19327 0.20491 0.21780 0.22115 Eigenvalues --- 0.22632 0.22790 0.23440 0.24004 0.24266 Eigenvalues --- 0.24488 0.24782 0.24948 0.25004 0.25092 Eigenvalues --- 0.25217 0.25455 0.25897 0.26465 0.27453 Eigenvalues --- 0.27956 0.28737 0.30050 0.31722 0.32064 Eigenvalues --- 0.32973 0.33698 0.34244 0.34451 0.34460 Eigenvalues --- 0.34616 0.34688 0.34859 0.35338 0.35348 Eigenvalues --- 0.35387 0.35416 0.35440 0.35500 0.35567 Eigenvalues --- 0.35620 0.35913 0.35943 0.36154 0.36259 Eigenvalues --- 0.37183 0.41345 0.41563 0.42058 0.42403 Eigenvalues --- 0.43025 0.44773 0.45113 0.45692 0.46228 Eigenvalues --- 0.46536 0.46872 0.47414 0.47550 0.48261 Eigenvalues --- 0.48964 0.49502 0.49754 0.51123 0.52094 Eigenvalues --- 0.52775 0.53756 0.56201 0.56673 0.61540 Eigenvalues --- 0.64874 0.66920 1.26887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.85394247D-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= 1.52298429D-03 Quartic linear search produced a step of 0.02788. Iteration 1 RMS(Cart)= 0.00004245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66292 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 0.00000 -0.00000 0.00000 0.00000 2.73025 R9 2.53369 -0.00000 0.00000 0.00000 0.00000 2.53369 R10 2.45205 -0.00000 -0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50222 0.00000 -0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 -0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 -0.00000 -0.00000 2.83989 R21 2.06884 0.00000 -0.00000 0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 -0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 -0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 -0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 -0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09165 0.00000 -0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 -0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 -0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 -0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 -0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 0.00000 -0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 -0.00000 -0.00000 0.00000 0.00000 1.91537 A15 1.94106 -0.00000 -0.00000 -0.00000 -0.00000 1.94106 A16 1.94624 0.00000 -0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 0.00000 -0.00000 -0.00000 -0.00000 1.85777 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 -0.00000 0.00000 -0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 -0.00000 -0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 0.00000 -0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10621 A29 2.03462 0.00000 -0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 -0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 0.00000 -0.00000 0.00000 0.00000 1.92853 A32 1.92272 0.00000 -0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 -0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 -0.00000 -0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 -0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 -0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 -0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 -0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 -0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 0.00000 -0.00000 -0.00000 -0.00000 2.12336 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 -0.00000 -0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 0.00000 -0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 -0.00000 0.00000 0.00000 1.92665 A55 2.14139 -0.00000 -0.00000 -0.00000 -0.00000 2.14138 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 -0.00000 -0.00000 -0.00000 -0.00000 2.10887 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12944 -0.00000 -0.00000 -0.00000 -0.00000 2.12944 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08286 0.00000 -0.00000 -0.00000 -0.00000 2.08286 A65 2.07581 -0.00000 -0.00000 -0.00000 -0.00000 2.07581 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 -0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 -0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07533 -0.00000 -0.00000 -0.00000 -0.00000 2.07533 A72 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A73 2.07375 -0.00000 -0.00000 -0.00000 -0.00000 2.07375 A74 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 0.00000 -0.00000 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-0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13429 0.00000 -0.00000 0.00000 0.00000 3.13429 D120 -0.00455 0.00000 -0.00000 0.00000 0.00000 -0.00455 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.874495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632944 2.627152 2 9 0 -3.562640 -1.018282 1.751376 3 9 0 -6.953618 -0.906248 -1.480879 4 8 0 -0.769910 0.275706 -1.203499 5 7 0 -2.138930 1.986191 0.764076 6 7 0 1.556362 -1.068372 0.257613 7 7 0 -1.855381 2.696715 -0.349259 8 7 0 -3.726544 3.486156 0.631562 9 7 0 8.613717 0.927783 -1.745947 10 6 0 -1.497851 -0.216111 -0.101706 11 6 0 -0.873062 -1.582481 0.305138 12 6 0 -1.381957 0.793745 1.068173 13 6 0 -2.971751 -0.418646 -0.466330 14 6 0 -0.802276 -2.536192 -0.888782 15 6 0 0.489346 -1.405883 0.914308 16 6 0 -3.934340 -0.803517 0.467703 17 6 0 -3.417782 -0.208117 -1.772176 18 6 0 2.655955 -0.964157 1.077934 19 6 0 -5.274487 -0.974035 0.158769 20 6 0 -4.752333 -0.368046 -2.134221 21 6 0 -3.261068 2.458888 1.325347 22 6 0 2.411907 -1.233600 2.402319 23 6 0 -5.660341 -0.748614 -1.156066 24 6 0 3.943099 -0.572115 0.491572 25 6 0 -2.836263 3.584662 -0.383313 26 6 0 5.139610 -0.645023 1.221763 27 6 0 3.982977 -0.109302 -0.832951 28 6 0 6.342526 -0.258804 0.652493 29 6 0 5.180508 0.278075 -1.414073 30 6 0 6.367932 0.206282 -0.671324 31 6 0 7.605667 0.603758 -1.263603 32 1 0 -1.531025 -2.008845 1.069237 33 1 0 -0.331465 1.063782 1.198721 34 1 0 -1.765574 0.383496 2.000912 35 1 0 -0.133805 -2.135211 -1.652086 36 1 0 -1.794025 -2.674810 -1.327292 37 1 0 -0.424470 -3.511214 -0.570293 38 1 0 -0.985485 1.225349 -1.277967 39 1 0 -2.686376 0.083307 -2.517778 40 1 0 -5.988714 -1.269632 0.918538 41 1 0 -5.088774 -0.202664 -3.151978 42 1 0 -3.687170 2.036019 2.224057 43 1 0 3.095205 -1.209250 3.239879 44 1 0 -2.900730 4.328095 -1.165731 45 1 0 5.137238 -1.017412 2.241155 46 1 0 3.057531 -0.055992 -1.396260 47 1 0 7.264152 -0.319538 1.222263 48 1 0 5.204173 0.637864 -2.437768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771103 4.686017 0.000000 4 O 4.545666 4.266735 6.301761 0.000000 5 N 4.998364 3.468223 6.048739 2.944711 0.000000 6 N 2.562172 5.332731 8.687255 3.058257 4.821000 7 N 5.869821 4.596585 6.344597 2.787338 1.350836 8 N 7.094585 4.644439 5.845478 4.734567 2.188144 9 N 9.345230 12.817258 15.677240 9.421885 11.092334 10 C 3.815793 2.888035 5.669550 1.409159 2.451672 11 C 2.840280 3.105439 6.373406 2.395723 3.814246 12 C 3.593757 2.916434 6.358541 2.409036 1.444788 13 C 4.998383 2.372116 4.137913 2.423561 2.826789 14 C 3.952733 4.110243 6.391111 2.829641 4.997053 15 C 1.749184 4.155660 7.834811 2.983047 4.293783 16 C 5.235003 1.353551 3.594935 3.737815 3.330737 17 C 6.233252 3.618393 3.615851 2.751128 3.589293 18 C 2.536736 6.255188 9.944585 4.298692 5.638616 19 C 6.554715 2.338541 2.347875 4.869173 4.354429 20 C 7.394371 4.115342 2.358425 4.140091 4.557679 21 C 5.884008 3.516129 5.730093 4.167399 1.340769 22 C 1.712529 6.013759 10.143936 5.040227 5.810423 23 C 7.505941 3.595315 1.342727 4.996779 4.854528 24 C 3.975737 7.623797 11.078837 5.079815 6.603807 25 C 7.016597 5.125584 6.190762 3.986441 2.087554 26 C 4.702764 8.726337 12.394299 6.453841 7.753058 27 C 4.966844 8.027535 10.984718 4.782831 6.664783 28 C 6.077139 9.994832 13.481762 7.370017 8.774255 29 C 6.285550 9.388464 12.191969 5.954143 7.825354 30 C 6.759511 10.294916 13.392415 7.157990 8.808811 31 C 8.184058 11.681275 14.638992 8.382214 10.048869 32 H 2.797431 2.360929 6.092891 3.311162 4.052528 33 H 3.241613 3.883415 7.410410 2.565921 2.075256 34 H 3.293328 2.292749 6.379820 3.357263 2.058590 35 H 4.400718 4.958628 6.931775 2.533453 5.181150 36 H 4.822400 3.917943 5.456446 3.125649 5.120324 37 H 3.893440 4.631734 7.088355 3.855002 5.911123 38 H 5.145184 4.566456 6.340622 0.976646 2.465615 39 H 6.426974 4.495221 4.501525 2.331778 3.832914 40 H 6.972898 2.577330 2.611568 5.841834 5.044312 41 H 8.347077 5.199730 2.601008 4.762142 5.369185 42 H 5.780782 3.093169 5.749189 4.832933 2.128632 43 H 2.449399 6.824882 11.106584 6.073534 6.613366 44 H 7.958288 6.126286 6.627486 4.578611 3.128739 45 H 4.435313 8.713653 12.651272 6.959324 8.009120 46 H 4.893345 7.393259 10.047547 3.846620 5.986716 47 H 6.780770 10.862211 14.484342 8.413369 9.692485 48 H 7.109453 9.856406 12.292753 6.110994 8.123482 6 7 8 9 10 6 N 0.000000 7 N 5.117046 0.000000 8 N 6.985175 2.255322 0.000000 9 N 7.602970 10.708963 12.824971 0.000000 10 C 3.191188 2.945108 4.383096 10.308047 0.000000 11 C 2.483681 4.438998 5.825805 10.025336 1.556552 12 C 3.571863 2.419615 3.596776 10.385121 1.549793 13 C 4.631420 3.311414 4.125841 11.733430 1.531781 14 C 3.005311 5.365019 6.865237 10.069498 2.546781 15 C 1.297569 4.891386 6.464188 8.861623 2.529189 16 C 5.501100 4.152243 4.297828 12.858904 2.570166 17 C 5.440789 3.592190 4.418251 12.085029 2.544929 18 C 1.375824 5.982560 7.793641 6.859204 4.382378 19 C 6.832216 5.042100 4.744783 14.146628 3.860735 20 C 6.783138 4.579430 4.853521 13.434331 3.840033 21 C 6.065415 2.199278 1.324117 12.360731 3.507283 22 C 2.314956 6.420927 7.943064 7.768020 4.753066 23 C 7.360811 5.196051 4.986829 14.384263 4.326841 24 C 2.448983 6.709293 8.678283 5.391740 5.484766 25 C 6.430915 1.323533 1.353615 11.832913 4.039371 26 C 3.734765 7.909818 9.799167 4.832230 6.781698 27 C 2.828003 6.495700 8.631850 4.832480 5.530425 28 C 4.870184 8.771789 10.742968 3.509817 7.876685 29 C 4.212112 7.515809 9.685659 3.509870 6.824003 30 C 5.063484 8.598189 10.693621 2.592090 7.897685 31 C 6.457879 9.732827 11.845627 1.163535 9.213915 32 H 3.327940 4.925406 5.933540 10.929998 2.141519 33 H 2.999275 2.717542 4.209054 9.418378 2.165570 34 H 4.022719 3.298841 3.917528 11.048298 2.202773 35 H 2.764374 5.292323 7.051425 9.268759 2.819086 36 H 4.039512 5.460182 6.747536 11.021572 2.763147 37 H 3.252169 6.374538 7.830156 10.137834 3.497060 38 H 3.752352 1.945285 4.033728 9.615208 1.929744 39 H 5.199037 3.496130 4.751807 11.357860 2.709178 40 H 7.576642 5.867168 5.274210 15.005303 4.724262 41 H 7.518816 5.168796 5.456944 13.820749 4.711588 42 H 6.403029 3.227061 2.154180 12.973086 3.908245 43 H 3.358838 7.255810 8.682535 7.738175 5.766167 44 H 7.142369 2.102566 2.149672 12.020036 4.873400 45 H 4.093862 8.330768 10.071720 5.636194 7.082054 46 H 2.452288 5.728029 7.917232 5.653433 4.738461 47 H 5.836965 9.733106 11.645928 3.491047 8.862070 48 H 4.845910 7.644478 9.863633 3.491083 7.148677 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520748 2.520325 0.000000 14 C 1.529713 3.905661 3.060897 0.000000 15 C 1.502808 2.892026 3.854866 2.489382 0.000000 16 C 3.163011 3.070256 1.395393 3.827799 4.486792 17 C 3.560858 3.635367 1.395886 3.611259 4.890551 18 C 3.665174 4.403981 5.861178 4.277689 2.217225 19 C 4.445692 4.370796 2.449857 4.851636 5.829160 20 C 4.740683 4.792131 2.440265 4.674926 6.151897 21 C 4.803756 2.523866 3.402061 5.991566 5.401020 22 C 3.912916 4.503718 6.154436 4.781116 2.437232 23 C 5.074298 5.062676 2.795198 5.183404 6.522048 24 C 4.924531 5.527591 6.982570 5.318041 3.578028 25 C 5.570233 3.465694 4.006461 6.469734 6.135881 26 C 6.153962 6.680155 8.288249 6.583079 4.722117 27 C 5.200636 5.763010 6.971251 5.365776 4.115761 28 C 7.344215 7.806939 9.382594 7.655731 5.970264 29 C 6.562246 7.035155 8.236685 6.632476 5.501279 30 C 7.522310 7.964404 9.362811 7.679865 6.298497 31 C 8.895472 9.287123 10.656581 8.982943 7.708694 32 H 1.094782 2.806552 2.638634 2.154765 2.114112 33 H 2.845088 1.092472 3.455590 4.187976 2.617988 34 H 2.745413 1.088792 2.861046 4.219343 3.076890 35 H 2.163963 4.187657 3.522293 1.090995 2.739820 36 H 2.169373 4.235437 2.686739 1.093193 3.442198 37 H 2.165092 4.704681 4.007920 1.093087 2.733408 38 H 3.225332 2.418231 2.703096 3.786056 3.728883 39 H 3.745906 3.881401 2.131158 3.614587 4.907353 40 H 5.161786 5.049963 3.426967 5.636464 6.479495 41 H 5.623858 5.704647 3.426534 5.379728 7.006985 42 H 4.969407 2.862398 3.711522 6.238389 5.568251 43 H 4.949661 5.364072 7.153251 5.830693 3.498206 44 H 6.419487 4.448441 4.798517 7.183220 6.978372 45 H 6.339650 6.867028 8.569988 6.883387 4.849157 46 H 4.546920 5.148255 6.111344 4.615954 3.708975 47 H 8.285553 8.718850 10.374723 8.627707 6.868258 48 H 7.027535 7.462776 8.476350 6.967884 6.135381 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620437 6.751667 0.000000 19 C 1.385825 2.786132 7.983538 0.000000 20 C 2.762021 1.392006 8.096668 2.428512 0.000000 21 C 3.439788 4.090492 6.840294 4.147255 4.709994 22 C 6.648501 7.243155 1.373373 8.011339 8.523833 23 C 2.370384 2.387635 8.613826 1.388700 1.387839 24 C 7.880874 7.709709 1.467739 9.232345 9.085536 25 C 4.602838 4.080720 7.279524 5.198125 4.728732 26 C 9.106607 9.076536 2.508201 10.473377 10.449396 27 C 8.053419 7.460773 2.478558 9.350503 8.835491 28 C 10.292952 10.057097 3.777477 11.649477 11.440001 29 C 9.369706 8.619467 3.758539 10.646527 9.979851 30 C 10.414120 9.856155 4.267154 11.731501 11.230771 31 C 11.753706 11.064999 5.695683 13.054154 12.426686 32 H 2.755101 3.856954 4.315351 3.989146 4.830237 33 H 4.123337 4.468703 3.612728 5.446803 5.718628 34 H 2.909172 4.161249 4.713595 4.189135 5.156052 35 H 4.550932 3.809543 4.075185 5.572624 4.968514 36 H 3.362245 2.986484 5.339828 4.149052 3.837172 37 H 4.552828 4.616805 4.323560 5.521909 5.572771 38 H 3.982388 2.866205 4.858425 5.029616 4.178663 39 H 3.355141 1.084345 6.524326 3.870425 2.149189 40 H 2.154290 3.869942 8.651533 1.083857 3.414796 41 H 3.846535 2.167049 8.857362 3.404489 1.084607 42 H 3.347961 4.591143 7.109845 3.980630 5.090058 43 H 7.567304 8.279007 2.219688 8.921901 9.548426 44 H 5.483604 4.605686 7.994918 5.958323 5.140054 45 H 9.245778 9.484205 2.740927 10.618014 10.833707 46 H 7.274573 6.487999 2.666020 8.525459 7.850856 47 H 11.234315 11.094268 4.655303 12.600669 12.476548 48 H 9.696998 8.688889 4.628180 10.915243 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853976 0.000000 23 C 4.711899 8.835073 0.000000 24 C 7.860164 2.536349 9.745354 0.000000 25 C 2.089819 7.649751 5.229708 8.000248 0.000000 26 C 8.956360 3.029933 11.059102 1.403614 9.169572 27 C 7.983110 3.768193 9.669887 1.403620 7.768499 28 C 10.003380 4.411563 12.148236 2.425141 10.004764 29 C 9.138960 4.951279 10.892414 2.426003 8.732961 30 C 10.088537 5.212550 12.075850 2.799651 9.808854 31 C 11.323873 6.617402 13.335195 4.228205 10.894705 32 H 4.797841 4.233773 4.857098 5.688930 5.924598 33 H 3.247296 3.775275 6.101371 4.631210 3.889946 34 H 2.645779 4.497496 5.139786 5.981659 4.132598 35 H 6.304810 4.871525 5.719378 4.864122 6.452132 36 H 5.961843 5.803184 4.322957 6.375279 6.415477 37 H 6.876181 4.697764 5.948902 5.370430 7.496877 38 H 3.671123 5.579714 5.075990 5.536522 3.129241 39 H 4.554477 7.206531 3.375029 7.309973 4.103400 40 H 4.637608 8.530729 2.164086 9.965427 5.932701 41 H 5.520037 9.390062 2.146722 9.746111 5.204148 42 H 1.080769 6.922494 4.803418 8.247719 3.149717 43 H 7.584384 1.081201 9.807962 2.945854 8.443425 44 H 3.135163 8.478652 5.778281 8.578852 1.081215 45 H 9.135366 2.738638 11.322591 2.164555 9.573068 46 H 7.325057 4.028994 8.748641 2.148143 7.001231 47 H 10.886254 5.076644 13.148501 3.409853 10.947102 48 H 9.441264 5.892840 11.027363 3.411068 8.806419 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793102 1.386306 2.430889 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451726 2.451551 1.428555 32 H 6.810334 6.134395 8.076455 7.512757 8.386290 33 H 5.731771 4.911031 6.825669 6.150274 7.008159 34 H 7.024705 6.428022 8.244518 7.740885 8.563070 35 H 6.187776 4.660813 7.125647 5.841449 6.979761 36 H 7.661136 6.340343 8.715509 7.574376 8.680352 37 H 6.510415 5.573830 7.606945 6.818098 7.743817 38 H 6.874862 5.163811 7.721990 6.239818 7.448439 39 H 8.704061 6.881570 9.575424 7.946318 9.241483 40 H 11.149963 10.190618 12.375461 11.514686 12.545624 41 H 11.133065 9.363934 12.047895 10.426389 11.729322 42 H 9.279257 8.531052 10.408210 9.744849 10.622441 43 H 2.927581 4.311145 4.259461 5.312240 5.292634 44 H 9.750851 8.196747 10.477756 9.042718 10.155879 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396476 1.084716 3.876817 2.149175 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159946 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323023 3.301022 0.000000 34 H 9.926012 2.578047 1.778474 0.000000 35 H 8.219020 3.061664 4.289489 4.727679 0.000000 36 H 9.955263 2.501205 4.743088 4.520065 1.775665 37 H 9.049683 2.483875 4.905980 4.855761 1.774301 38 H 8.613621 4.033235 2.566676 3.473946 3.486930 39 H 10.381231 4.310291 4.507693 4.621315 3.490969 40 H 13.895269 4.521077 6.125993 4.662540 6.452696 41 H 12.859436 5.808487 6.569966 6.159507 5.525951 42 H 11.905600 4.726891 3.641060 2.544240 6.711933 43 H 6.626659 5.172335 4.590759 5.262988 5.934242 44 H 11.147404 6.857695 4.779905 5.184214 7.047463 45 H 4.583085 6.842665 5.943462 7.047628 6.647608 46 H 4.597652 5.563017 4.412834 5.915764 3.817489 47 H 2.673694 8.957249 7.720590 9.090462 8.141763 48 H 2.673387 8.041582 6.636922 8.267040 6.066403 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983391 4.821884 0.000000 39 H 3.133809 4.672205 2.394665 0.000000 40 H 4.961219 6.180786 6.006818 4.954205 0.000000 41 H 4.505148 6.274339 4.731609 2.501101 4.303186 42 H 6.195804 7.016081 4.496717 5.224909 4.234244 43 H 6.849196 5.674906 6.556693 8.261234 9.376026 44 H 7.091656 8.242644 3.647985 4.460068 6.724164 45 H 7.970143 6.712368 7.409583 9.223229 11.207129 46 H 5.513670 4.974445 4.242853 5.854031 9.416250 47 H 9.700417 8.515571 8.757530 10.637819 13.290349 48 H 7.821875 7.237674 6.324724 7.910417 11.839934 41 42 43 44 45 41 H 0.000000 42 H 5.989821 0.000000 43 H 10.432956 7.587112 0.000000 44 H 5.409297 4.166865 9.274849 0.000000 45 H 11.589694 9.337767 2.281260 10.236710 0.000000 46 H 8.334647 7.935628 4.777573 7.400962 4.298871 47 H 13.105053 11.246497 4.716193 11.429253 2.459458 48 H 10.351876 10.136243 6.332081 8.995851 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484803 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628044 0.0601882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1776419575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1233830626 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 417. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 814 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001047 -0.000001307 -0.000001420 2 9 0.000000674 -0.000001231 0.000000748 3 9 -0.000001469 0.000000772 0.000002429 4 8 0.000000057 0.000000893 0.000000038 5 7 0.000000099 -0.000000369 0.000002908 6 7 -0.000000049 0.000000024 -0.000000986 7 7 -0.000000644 -0.000000095 0.000002424 8 7 0.000000056 -0.000000585 0.000003278 9 7 -0.000001328 0.000001056 -0.000003176 10 6 -0.000000805 -0.000000370 0.000001475 11 6 0.000000403 -0.000000004 -0.000001073 12 6 0.000000912 -0.000001105 0.000001037 13 6 -0.000000363 0.000000391 0.000000699 14 6 -0.000000524 0.000000615 -0.000001003 15 6 0.000000798 -0.000000874 -0.000001132 16 6 0.000000649 -0.000000441 0.000002021 17 6 -0.000000610 0.000001089 0.000001552 18 6 0.000000649 -0.000000600 -0.000001837 19 6 -0.000000635 -0.000000194 0.000001320 20 6 -0.000001479 0.000001243 0.000001927 21 6 0.000001565 -0.000001451 0.000003193 22 6 0.000001074 -0.000001992 -0.000001976 23 6 0.000000860 0.000000880 0.000002718 24 6 0.000000153 -0.000000316 -0.000002340 25 6 0.000000031 0.000000990 0.000004046 26 6 0.000000797 -0.000000611 -0.000003058 27 6 -0.000000358 0.000000571 -0.000001753 28 6 -0.000000156 -0.000000478 -0.000003217 29 6 -0.000000495 0.000000872 -0.000002001 30 6 -0.000000454 0.000000489 -0.000002776 31 6 0.000000087 0.000001151 -0.000003480 32 1 0.000000477 -0.000000788 -0.000000374 33 1 0.000000501 -0.000000627 0.000000850 34 1 0.000000847 -0.000001451 0.000001075 35 1 -0.000000720 0.000001122 -0.000001310 36 1 -0.000000607 0.000000768 -0.000000962 37 1 -0.000000179 0.000000335 -0.000002210 38 1 -0.000000544 0.000000911 0.000001393 39 1 -0.000001227 0.000001581 0.000001356 40 1 0.000000632 -0.000000687 0.000002138 41 1 -0.000001427 0.000002026 0.000002296 42 1 0.000000869 -0.000001368 0.000003138 43 1 0.000001644 -0.000002050 -0.000002255 44 1 -0.000000725 0.000000791 0.000004253 45 1 0.000001092 -0.000001505 -0.000002858 46 1 -0.000000601 0.000001004 -0.000001586 47 1 0.000000626 -0.000000763 -0.000003461 48 1 -0.000001204 0.000001687 -0.000002068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004253 RMS 0.000001495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000841 RMS 0.000000149 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 DE= -2.55D-11 DEPred=-3.87D-11 R= 6.57D-01 Trust test= 6.57D-01 RLast= 1.17D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00149 0.00294 0.00334 0.00370 0.00632 Eigenvalues --- 0.00756 0.01026 0.01262 0.01420 0.01528 Eigenvalues --- 0.01812 0.01861 0.01921 0.02046 0.02059 Eigenvalues --- 0.02122 0.02129 0.02163 0.02167 0.02170 Eigenvalues --- 0.02176 0.02196 0.02200 0.02201 0.02222 Eigenvalues --- 0.02237 0.02244 0.02255 0.02266 0.02412 Eigenvalues --- 0.02454 0.02506 0.02557 0.02894 0.04071 Eigenvalues --- 0.04922 0.05187 0.05370 0.05622 0.05639 Eigenvalues --- 0.05691 0.05849 0.06181 0.06691 0.06835 Eigenvalues --- 0.07902 0.08305 0.08534 0.09185 0.12725 Eigenvalues --- 0.14823 0.15232 0.15917 0.15963 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16021 0.16093 0.16292 0.16368 0.17124 Eigenvalues --- 0.17588 0.19368 0.20471 0.21766 0.22138 Eigenvalues --- 0.22612 0.22782 0.23367 0.23988 0.24101 Eigenvalues --- 0.24356 0.24647 0.24949 0.24997 0.25056 Eigenvalues --- 0.25290 0.25711 0.25853 0.26342 0.27597 Eigenvalues --- 0.28017 0.28718 0.30100 0.31416 0.32051 Eigenvalues --- 0.32956 0.33503 0.34264 0.34449 0.34452 Eigenvalues --- 0.34603 0.34623 0.34856 0.35323 0.35347 Eigenvalues --- 0.35366 0.35416 0.35440 0.35488 0.35534 Eigenvalues --- 0.35569 0.35903 0.35949 0.36079 0.36258 Eigenvalues --- 0.37094 0.41066 0.41552 0.42294 0.42777 Eigenvalues --- 0.43151 0.44659 0.44819 0.45573 0.46219 Eigenvalues --- 0.46526 0.46691 0.47116 0.47427 0.47721 Eigenvalues --- 0.48967 0.49148 0.49602 0.50049 0.52071 Eigenvalues --- 0.52812 0.53758 0.56110 0.56499 0.61072 Eigenvalues --- 0.65008 0.66858 1.26598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.11627403D-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= 1.48705560D-03 Quartic linear search produced a step of -0.26368. Iteration 1 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 -0.00000 0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 -0.00000 0.00000 3.23621 R3 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66292 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 -0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 -0.00000 0.00000 0.00000 2.73025 R9 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 -0.00000 0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 -0.00000 0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 -0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 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1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 -0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 -0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 -0.00000 -0.00000 -0.00000 -0.00000 2.14230 A28 2.10621 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 -0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 -0.00000 0.00000 0.00000 1.92853 A32 1.92272 0.00000 -0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 -0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 0.00000 -0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 0.00000 2.12105 A38 2.17841 -0.00000 -0.00000 0.00000 -0.00000 2.17841 A39 2.08190 0.00000 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0.00000 -0.00249 D100 3.13916 -0.00000 -0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 0.00000 -0.00000 0.00000 -3.13173 D102 0.02244 0.00000 0.00000 -0.00000 0.00000 0.02244 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 -0.00000 -0.00000 0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 -0.00000 0.00000 -0.00000 -0.00452 D107 -0.00616 0.00000 -0.00000 0.00000 0.00000 -0.00616 D108 3.13905 0.00000 -0.00000 0.00000 0.00000 3.13905 D109 -0.00426 0.00000 -0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 0.00000 -0.00000 0.00000 0.00000 3.12493 D112 -0.01042 -0.00000 -0.00000 0.00000 -0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 0.00000 0.00000 -0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D119 3.13429 0.00000 -0.00000 0.00000 0.00000 3.13429 D120 -0.00455 0.00000 -0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.869911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632929 2.627156 2 9 0 -3.562643 -1.018287 1.751373 3 9 0 -6.953615 -0.906253 -1.480888 4 8 0 -0.769908 0.275710 -1.203492 5 7 0 -2.138935 1.986192 0.764080 6 7 0 1.556363 -1.068367 0.257616 7 7 0 -1.855384 2.696717 -0.349254 8 7 0 -3.726554 3.486152 0.631558 9 7 0 8.613720 0.927772 -1.745955 10 6 0 -1.497852 -0.216109 -0.101702 11 6 0 -0.873061 -1.582478 0.305142 12 6 0 -1.381961 0.793746 1.068178 13 6 0 -2.971751 -0.418646 -0.466330 14 6 0 -0.802274 -2.536189 -0.888778 15 6 0 0.489347 -1.405877 0.914311 16 6 0 -3.934341 -0.803521 0.467701 17 6 0 -3.417779 -0.208116 -1.772176 18 6 0 2.655956 -0.964154 1.077935 19 6 0 -5.274487 -0.974040 0.158763 20 6 0 -4.752330 -0.368046 -2.134225 21 6 0 -3.261077 2.458885 1.325345 22 6 0 2.411910 -1.233596 2.402321 23 6 0 -5.660339 -0.748617 -1.156072 24 6 0 3.943100 -0.572115 0.491571 25 6 0 -2.836265 3.584666 -0.383309 26 6 0 5.139612 -0.645027 1.221760 27 6 0 3.982978 -0.109301 -0.832952 28 6 0 6.342529 -0.258812 0.652488 29 6 0 5.180510 0.278074 -1.414075 30 6 0 6.367934 0.206276 -0.671328 31 6 0 7.605669 0.603750 -1.263609 32 1 0 -1.531023 -2.008842 1.069242 33 1 0 -0.331470 1.063785 1.198728 34 1 0 -1.765580 0.383496 2.000915 35 1 0 -0.133808 -2.135204 -1.652083 36 1 0 -1.794024 -2.674812 -1.327285 37 1 0 -0.424463 -3.511209 -0.570291 38 1 0 -0.985482 1.225353 -1.277959 39 1 0 -2.686373 0.083310 -2.517777 40 1 0 -5.988715 -1.269640 0.918531 41 1 0 -5.088769 -0.202663 -3.151982 42 1 0 -3.687184 2.036014 2.224052 43 1 0 3.095209 -1.209246 3.239879 44 1 0 -2.900730 4.328101 -1.165725 45 1 0 5.137240 -1.017417 2.241152 46 1 0 3.057532 -0.055987 -1.396259 47 1 0 7.264155 -0.319549 1.222257 48 1 0 5.204173 0.637864 -2.437770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454876 0.000000 3 F 8.771106 4.686017 0.000000 4 O 4.545659 4.266736 6.301763 0.000000 5 N 4.998357 3.468226 6.048740 2.944711 0.000000 6 N 2.562172 5.332733 8.687255 3.058254 4.821002 7 N 5.869813 4.596589 6.344599 2.787338 1.350837 8 N 7.094580 4.644441 5.845474 4.734565 2.188144 9 N 9.345231 12.817264 15.677239 9.421885 11.092345 10 C 3.815790 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105439 6.373407 2.395722 3.814246 12 C 3.593751 2.916435 6.358542 2.409036 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826790 14 C 3.952736 4.110239 6.391109 2.829641 4.997052 15 C 1.749183 4.155662 7.834812 2.983044 4.293783 16 C 5.235004 1.353551 3.594936 3.737816 3.330739 17 C 6.233251 3.618393 3.615851 2.751129 3.589293 18 C 2.536736 6.255192 9.944586 4.298688 5.638620 19 C 6.554718 2.338541 2.347876 4.869174 4.354431 20 C 7.394371 4.115342 2.358425 4.140093 4.557679 21 C 5.884004 3.516130 5.730090 4.167397 1.340769 22 C 1.712529 6.013765 10.143940 5.040224 5.810426 23 C 7.505943 3.595314 1.342728 4.996780 4.854528 24 C 3.975737 7.623802 11.078837 5.079812 6.603813 25 C 7.016591 5.125590 6.190768 3.986442 2.087556 26 C 4.702765 8.726343 12.394300 6.453838 7.753066 27 C 4.966844 8.027539 10.984717 4.782829 6.664789 28 C 6.077139 9.994838 13.481762 7.370016 8.774265 29 C 6.285550 9.388468 12.191967 5.954143 7.825362 30 C 6.759511 10.294921 13.392415 7.157989 8.808821 31 C 8.184058 11.681281 14.638991 8.382214 10.048880 32 H 2.797431 2.360928 6.092895 3.311163 4.052528 33 H 3.241604 3.883416 7.410411 2.565921 2.075255 34 H 3.293325 2.292750 6.379820 3.357262 2.058590 35 H 4.400722 4.958622 6.931767 2.533449 5.181147 36 H 4.822401 3.917936 5.456443 3.125655 5.120325 37 H 3.893445 4.631734 7.088357 3.855001 5.911123 38 H 5.145175 4.566457 6.340625 0.976646 2.465614 39 H 6.426972 4.495221 4.501525 2.331780 3.832914 40 H 6.972900 2.577329 2.611569 5.841835 5.044314 41 H 8.347077 5.199730 2.601008 4.762144 5.369185 42 H 5.780781 3.093169 5.749181 4.832932 2.128632 43 H 2.449399 6.824889 11.106588 6.073530 6.613370 44 H 7.958281 6.126293 6.627493 4.578613 3.128740 45 H 4.435313 8.713659 12.651273 6.959321 8.009128 46 H 4.893346 7.393263 10.047545 3.846619 5.986721 47 H 6.780769 10.862217 14.484343 8.413368 9.692495 48 H 7.109453 9.856410 12.292751 6.110993 8.123489 6 7 8 9 10 6 N 0.000000 7 N 5.117047 0.000000 8 N 6.985176 2.255322 0.000000 9 N 7.602970 10.708972 12.824985 0.000000 10 C 3.191188 2.945109 4.383094 10.308051 0.000000 11 C 2.483680 4.438998 5.825803 10.025336 1.556551 12 C 3.571866 2.419616 3.596777 10.385131 1.549792 13 C 4.631420 3.311415 4.125838 11.733431 1.531781 14 C 3.005310 5.365019 6.865233 10.069494 2.546780 15 C 1.297569 4.891385 6.464188 8.861623 2.529189 16 C 5.501101 4.152245 4.297827 12.858907 2.570166 17 C 5.440788 3.592192 4.418246 12.085027 2.544929 18 C 1.375824 5.982561 7.793646 6.859204 4.382379 19 C 6.832217 5.042103 4.744780 14.146630 3.860735 20 C 6.783137 4.579431 4.853515 13.434328 3.840033 21 C 6.065417 2.199277 1.324117 12.360744 3.507281 22 C 2.314956 6.420928 7.943070 7.768021 4.753068 23 C 7.360811 5.196052 4.986824 14.384262 4.326841 24 C 2.448983 6.709297 8.678290 5.391741 5.484768 25 C 6.430916 1.323533 1.353615 11.832922 4.039374 26 C 3.734764 7.909824 9.799177 4.832231 6.781700 27 C 2.828004 6.495704 8.631857 4.832480 5.530428 28 C 4.870184 8.771797 10.742980 3.509817 7.876687 29 C 4.212113 7.515815 9.685668 3.509869 6.824006 30 C 5.063484 8.598197 10.693633 2.592090 7.897688 31 C 6.457879 9.732835 11.845640 1.163535 9.213919 32 H 3.327940 4.925407 5.933539 10.929997 2.141519 33 H 2.999279 2.717541 4.209055 9.418390 2.165570 34 H 4.022724 3.298842 3.917529 11.048310 2.202772 35 H 2.764375 5.292320 7.051417 9.268758 2.819082 36 H 4.039513 5.460186 6.747534 11.021571 2.763149 37 H 3.252164 6.374538 7.830154 10.137824 3.497059 38 H 3.752348 1.945285 4.033725 9.615209 1.929744 39 H 5.199035 3.496130 4.751801 11.357857 2.709178 40 H 7.576642 5.867170 5.274209 15.005305 4.724261 41 H 7.518815 5.168797 5.456937 13.820745 4.711589 42 H 6.403033 3.227061 2.154179 12.973102 3.908243 43 H 3.358838 7.255811 8.682543 7.738174 5.766169 44 H 7.142369 2.102566 2.149672 12.020044 4.873402 45 H 4.093861 8.330774 10.071732 5.636194 7.082056 46 H 2.452290 5.728031 7.917235 5.653432 4.738464 47 H 5.836964 9.733113 11.645942 3.491048 8.862073 48 H 4.845910 7.644483 9.863640 3.491083 7.148680 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520749 2.520326 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892026 3.854867 2.489382 0.000000 16 C 3.163011 3.070257 1.395394 3.827796 4.486793 17 C 3.560859 3.635367 1.395886 3.611258 4.890550 18 C 3.665174 4.403986 5.861180 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851633 5.829162 20 C 4.740684 4.792132 2.440265 4.674924 6.151898 21 C 4.803754 2.523866 3.402058 5.991562 5.401020 22 C 3.912916 4.503722 6.154438 4.781115 2.437232 23 C 5.074298 5.062675 2.795197 5.183401 6.522048 24 C 4.924530 5.527597 6.982571 5.318038 3.578027 25 C 5.570235 3.465695 4.006465 6.469736 6.135881 26 C 6.153961 6.680163 8.288251 6.583075 4.722116 27 C 5.200637 5.763016 6.971252 5.365775 4.115762 28 C 7.344214 7.806947 9.382596 7.655727 5.970263 29 C 6.562247 7.035163 8.236686 6.632474 5.501280 30 C 7.522310 7.964413 9.362813 7.679862 6.298498 31 C 8.895473 9.287132 10.656583 8.982941 7.708695 32 H 1.094783 2.806550 2.638637 2.154765 2.114112 33 H 2.845087 1.092472 3.455590 4.187976 2.617988 34 H 2.745413 1.088793 2.861045 4.219342 3.076892 35 H 2.163962 4.187655 3.522286 1.090995 2.739821 36 H 2.169374 4.235437 2.686739 1.093193 3.442199 37 H 2.165092 4.704681 4.007921 1.093087 2.733407 38 H 3.225331 2.418230 2.703097 3.786056 3.728879 39 H 3.745907 3.881401 2.131158 3.614587 4.907352 40 H 5.161785 5.049963 3.426967 5.636459 6.479496 41 H 5.623859 5.704647 3.426534 5.379728 7.006985 42 H 4.969405 2.862399 3.711517 6.238385 5.568253 43 H 4.949662 5.364077 7.153254 5.830692 3.498206 44 H 6.419489 4.448443 4.798521 7.183223 6.978372 45 H 6.339649 6.867035 8.569990 6.883383 4.849156 46 H 4.546922 5.148261 6.111345 4.615955 3.708977 47 H 8.285552 8.718858 10.374725 8.627702 6.868257 48 H 7.027536 7.462783 8.476351 6.967883 6.135381 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620439 6.751666 0.000000 19 C 1.385825 2.786132 7.983540 0.000000 20 C 2.762021 1.392007 8.096667 2.428512 0.000000 21 C 3.439786 4.090488 6.840299 4.147253 4.709989 22 C 6.648505 7.243156 1.373373 8.011343 8.523834 23 C 2.370384 2.387635 8.613827 1.388700 1.387839 24 C 7.880876 7.709707 1.467739 9.232347 9.085535 25 C 4.602844 4.080724 7.279526 5.198131 4.728736 26 C 9.106610 9.076535 2.508201 10.473379 10.449395 27 C 8.053420 7.460771 2.478558 9.350504 8.835489 28 C 10.292955 10.057096 3.777476 11.649480 11.439999 29 C 9.369708 8.619465 3.758539 10.646529 9.979849 30 C 10.414123 9.856154 4.267154 11.731504 11.230769 31 C 11.753709 11.064998 5.695683 13.054156 12.426685 32 H 2.755103 3.856958 4.315350 3.989149 4.830241 33 H 4.123337 4.468703 3.612733 5.446804 5.718629 34 H 2.909171 4.161248 4.713602 4.189135 5.156052 35 H 4.550925 3.809535 4.075187 5.572616 4.968506 36 H 3.362241 2.986486 5.339827 4.149047 3.837173 37 H 4.552829 4.616806 4.323554 5.521910 5.572773 38 H 3.982389 2.866208 4.858421 5.029618 4.178666 39 H 3.355141 1.084345 6.524324 3.870426 2.149189 40 H 2.154290 3.869942 8.651536 1.083857 3.414797 41 H 3.846535 2.167049 8.857361 3.404489 1.084607 42 H 3.347957 4.591137 7.109854 3.980625 5.090051 43 H 7.567309 8.279008 2.219688 8.921906 9.548428 44 H 5.483609 4.605691 7.994919 5.958329 5.140059 45 H 9.245782 9.484204 2.740927 10.618018 10.833707 46 H 7.274575 6.487997 2.666021 8.525459 7.850854 47 H 11.234318 11.094267 4.655302 12.600672 12.476547 48 H 9.696999 8.688887 4.628180 10.915244 10.011790 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711895 8.835075 0.000000 24 C 7.860173 2.536349 9.745354 0.000000 25 C 2.089819 7.649753 5.229713 8.000252 0.000000 26 C 8.956371 3.029933 11.059102 1.403614 9.169578 27 C 7.983117 3.768194 9.669885 1.403619 7.768503 28 C 10.003392 4.411562 12.148235 2.425141 10.004771 29 C 9.138969 4.951279 10.892413 2.426003 8.732966 30 C 10.088548 5.212550 12.075850 2.799651 9.808861 31 C 11.323886 6.617402 13.335195 4.228206 10.894713 32 H 4.797840 4.233772 4.857102 5.688929 5.924601 33 H 3.247297 3.775278 6.101370 4.631219 3.889946 34 H 2.645779 4.497503 5.139785 5.981668 4.132600 35 H 6.304804 4.871526 5.719370 4.864122 6.452130 36 H 5.961840 5.803183 4.322954 6.375277 6.415483 37 H 6.876179 4.697760 5.948903 5.370422 7.496879 38 H 3.671120 5.579709 5.075992 5.536520 3.129242 39 H 4.554473 7.206531 3.375028 7.309970 4.103403 40 H 4.637607 8.530734 2.164087 9.965429 5.932707 41 H 5.520032 9.390063 2.146722 9.746108 5.204151 42 H 1.080769 6.922505 4.803410 8.247731 3.149717 43 H 7.584392 1.081201 9.807965 2.945854 8.443427 44 H 3.135163 8.478653 5.778287 8.578855 1.081215 45 H 9.135377 2.738638 11.322592 2.164555 9.573074 46 H 7.325062 4.028995 8.748639 2.148144 7.001233 47 H 10.886268 5.076644 13.148501 3.409853 10.947110 48 H 9.441272 5.892840 11.027361 3.411068 8.806423 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810332 6.134395 8.076454 7.512757 8.386290 33 H 5.731780 4.911040 6.825679 6.150285 7.008170 34 H 7.024715 6.428030 8.244528 7.740894 8.563081 35 H 6.187775 4.660814 7.125646 5.841449 6.979761 36 H 7.661133 6.340344 8.715506 7.574377 8.680352 37 H 6.510405 5.573823 7.606934 6.818090 7.743807 38 H 6.874860 5.163809 7.721989 6.239817 7.448439 39 H 8.704059 6.881567 9.575421 7.946315 9.241481 40 H 11.149966 10.190619 12.375464 11.514688 12.545626 41 H 11.133062 9.363931 12.047892 10.426385 11.729319 42 H 9.279272 8.531062 10.408226 9.744861 10.622455 43 H 2.927581 4.311144 4.259460 5.312239 5.292634 44 H 9.750855 8.196749 10.477762 9.042722 10.155885 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323035 3.301020 0.000000 34 H 9.926024 2.578045 1.778474 0.000000 35 H 8.219020 3.061664 4.289490 4.727677 0.000000 36 H 9.955262 2.501204 4.743090 4.520063 1.775665 37 H 9.049673 2.483878 4.905980 4.855761 1.774301 38 H 8.613622 4.033235 2.566673 3.473945 3.486927 39 H 10.381229 4.310294 4.507694 4.621315 3.490962 40 H 13.895272 4.521078 6.125993 4.662539 6.452688 41 H 12.859433 5.808491 6.569966 6.159506 5.525943 42 H 11.905616 4.726889 3.641062 2.544242 6.711927 43 H 6.626659 5.172335 4.590762 5.262996 5.934243 44 H 11.147412 6.857698 4.779905 5.184215 7.047461 45 H 4.583085 6.842663 5.943470 7.047638 6.647607 46 H 4.597652 5.563019 4.412843 5.915772 3.817491 47 H 2.673695 8.957247 7.720601 9.090473 8.141762 48 H 2.673387 8.041583 6.636932 8.267049 6.066403 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983398 4.821883 0.000000 39 H 3.133815 4.672206 2.394669 0.000000 40 H 4.961212 6.180786 6.006820 4.954205 0.000000 41 H 4.505151 6.274341 4.731612 2.501101 4.303186 42 H 6.195799 7.016080 4.496715 5.224903 4.234239 43 H 6.849195 5.674902 6.556689 8.261234 9.376032 44 H 7.091663 8.242646 3.647988 4.460072 6.724171 45 H 7.970139 6.712358 7.409581 9.223227 11.207132 46 H 5.513673 4.974441 4.242851 5.854028 9.416251 47 H 9.700414 8.515560 8.757529 10.637817 13.290352 48 H 7.821877 7.237667 6.324724 7.910414 11.839935 41 42 43 44 45 41 H 0.000000 42 H 5.989813 0.000000 43 H 10.432957 7.587125 0.000000 44 H 5.409303 4.166865 9.274850 0.000000 45 H 11.589693 9.337783 2.281260 10.236715 0.000000 46 H 8.334644 7.935635 4.777573 7.400963 4.298872 47 H 13.105051 11.246514 4.716192 11.429260 2.459457 48 H 10.351871 10.136253 6.332080 8.995854 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484802 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1775448295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1232859258 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3336 2812. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3424 3124. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001313 -0.000002033 -0.000001390 2 9 0.000000777 -0.000001193 0.000000936 3 9 -0.000001011 0.000000862 0.000002581 4 8 -0.000000359 0.000000846 0.000000275 5 7 -0.000000143 -0.000000400 0.000002299 6 7 0.000000026 -0.000000367 -0.000001224 7 7 0.000000346 0.000000545 0.000002791 8 7 0.000000574 -0.000000110 0.000004277 9 7 -0.000001021 0.000001156 -0.000003319 10 6 -0.000000405 -0.000000093 0.000001029 11 6 0.000000228 -0.000000113 -0.000000795 12 6 0.000000695 -0.000000867 0.000001061 13 6 -0.000000237 0.000000294 0.000000976 14 6 -0.000000430 0.000000561 -0.000001155 15 6 0.000000575 -0.000000325 -0.000001214 16 6 0.000000427 -0.000000421 0.000001597 17 6 -0.000000794 0.000001152 0.000001459 18 6 0.000000650 -0.000000823 -0.000001827 19 6 -0.000000257 -0.000000162 0.000001601 20 6 -0.000001159 0.000001300 0.000001996 21 6 0.000000759 -0.000001267 0.000003161 22 6 0.000001029 -0.000001353 -0.000001873 23 6 0.000000088 0.000000713 0.000002427 24 6 0.000000188 -0.000000322 -0.000002253 25 6 -0.000000623 -0.000000362 0.000003441 26 6 0.000000688 -0.000000723 -0.000002874 27 6 -0.000000429 0.000000579 -0.000001868 28 6 0.000000135 -0.000000438 -0.000003014 29 6 -0.000000668 0.000000936 -0.000002160 30 6 -0.000000378 0.000000485 -0.000002822 31 6 -0.000000232 0.000001023 -0.000003289 32 1 0.000000517 -0.000000773 -0.000000512 33 1 0.000000509 -0.000000732 0.000000870 34 1 0.000000875 -0.000001348 0.000001074 35 1 -0.000000721 0.000001090 -0.000001317 36 1 -0.000000563 0.000000819 -0.000000888 37 1 -0.000000203 0.000000356 -0.000002136 38 1 -0.000000544 0.000000871 0.000001310 39 1 -0.000001165 0.000001609 0.000001372 40 1 0.000000539 -0.000000687 0.000002071 41 1 -0.000001458 0.000002011 0.000002277 42 1 0.000000934 -0.000001429 0.000003109 43 1 0.000001578 -0.000002031 -0.000002240 44 1 -0.000000598 0.000000737 0.000004260 45 1 0.000001090 -0.000001441 -0.000003004 46 1 -0.000000596 0.000000947 -0.000001500 47 1 0.000000621 -0.000000741 -0.000003528 48 1 -0.000001168 0.000001659 -0.000002047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004277 RMS 0.000001470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000074 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 22 DE= -5.91D-12 DEPred=-1.87D-11 R= 3.16D-01 Trust test= 3.16D-01 RLast= 3.26D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00130 0.00273 0.00337 0.00370 0.00636 Eigenvalues --- 0.00741 0.01029 0.01259 0.01424 0.01528 Eigenvalues --- 0.01813 0.01871 0.01919 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02164 0.02167 0.02168 Eigenvalues --- 0.02179 0.02197 0.02200 0.02202 0.02223 Eigenvalues --- 0.02236 0.02245 0.02256 0.02267 0.02432 Eigenvalues --- 0.02478 0.02513 0.02663 0.02898 0.04069 Eigenvalues --- 0.04924 0.05200 0.05370 0.05612 0.05645 Eigenvalues --- 0.05689 0.05878 0.06274 0.06696 0.06784 Eigenvalues --- 0.07888 0.08345 0.08580 0.09175 0.12749 Eigenvalues --- 0.14710 0.15360 0.15929 0.15969 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16010 Eigenvalues --- 0.16028 0.16093 0.16268 0.16413 0.17151 Eigenvalues --- 0.17631 0.19331 0.20475 0.21848 0.22155 Eigenvalues --- 0.22605 0.22789 0.23358 0.23991 0.24082 Eigenvalues --- 0.24512 0.24690 0.24955 0.24994 0.25037 Eigenvalues --- 0.25309 0.25718 0.25881 0.26379 0.27575 Eigenvalues --- 0.28124 0.28677 0.30088 0.31672 0.32121 Eigenvalues --- 0.32998 0.33579 0.34274 0.34451 0.34455 Eigenvalues --- 0.34603 0.34633 0.34868 0.35332 0.35348 Eigenvalues --- 0.35383 0.35407 0.35436 0.35514 0.35555 Eigenvalues --- 0.35579 0.35902 0.35960 0.36108 0.36291 Eigenvalues --- 0.37078 0.41073 0.41565 0.42314 0.42801 Eigenvalues --- 0.43258 0.44690 0.44819 0.45477 0.46322 Eigenvalues --- 0.46529 0.46750 0.47177 0.47429 0.47700 Eigenvalues --- 0.48983 0.49533 0.49621 0.50397 0.52076 Eigenvalues --- 0.52823 0.53791 0.56101 0.56374 0.61181 Eigenvalues --- 0.65327 0.66665 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-8.43243377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.30312123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 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-0.00000 2.10887 A59 2.25274 -0.00000 0.00000 0.00000 0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12944 0.00000 0.00000 0.00000 0.00000 2.12944 A63 2.12452 -0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07533 -0.00000 0.00000 -0.00000 -0.00000 2.07533 A72 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00001 0.00001 0.00514 D2 -3.12651 0.00000 0.00000 0.00001 0.00001 -3.12650 D3 -0.00433 -0.00000 0.00000 -0.00001 -0.00001 -0.00434 D4 3.12622 -0.00000 0.00000 -0.00000 -0.00000 3.12622 D5 -2.85313 0.00000 0.00000 0.00000 0.00000 -2.85313 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 -0.00000 0.00000 -0.00001 -0.00001 3.00616 D9 0.01313 -0.00000 0.00000 -0.00001 -0.00001 0.01312 D10 -1.01163 -0.00000 0.00000 0.00000 0.00000 -1.01163 D11 1.06832 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0.00000 3.13915 D30 -0.93661 -0.00000 0.00000 -0.00000 -0.00000 -0.93661 D31 1.22120 -0.00000 0.00000 -0.00000 -0.00000 1.22120 D32 -3.01189 -0.00000 0.00000 -0.00000 -0.00000 -3.01189 D33 -3.00727 0.00000 0.00000 -0.00000 -0.00000 -3.00727 D34 -0.84946 0.00000 0.00000 -0.00000 -0.00000 -0.84946 D35 1.20064 0.00000 0.00000 -0.00000 -0.00000 1.20064 D36 1.16884 0.00000 0.00000 -0.00000 -0.00000 1.16884 D37 -2.95653 0.00000 0.00000 -0.00000 -0.00000 -2.95653 D38 -0.90643 0.00000 0.00000 -0.00000 -0.00000 -0.90643 D39 1.23629 0.00000 0.00000 0.00000 0.00000 1.23629 D40 -0.84481 0.00000 0.00000 0.00000 0.00000 -0.84481 D41 -2.95508 0.00000 0.00000 0.00000 0.00000 -2.95508 D42 -2.98969 -0.00000 0.00000 -0.00000 -0.00000 -2.98969 D43 1.21239 -0.00000 0.00000 0.00000 0.00000 1.21239 D44 -0.89788 -0.00000 0.00000 -0.00000 -0.00000 -0.89788 D45 -0.88608 0.00000 0.00000 -0.00000 -0.00000 -0.88608 D46 -2.96718 0.00000 0.00000 0.00000 0.00000 -2.96718 D47 1.20574 -0.00000 0.00000 -0.00000 -0.00000 1.20574 D48 -3.05713 -0.00000 0.00000 -0.00000 -0.00000 -3.05713 D49 0.07310 -0.00000 0.00000 -0.00000 -0.00000 0.07310 D50 1.15563 -0.00000 0.00000 -0.00000 -0.00000 1.15562 D51 -1.99733 -0.00000 0.00000 -0.00000 -0.00000 -1.99733 D52 -0.95589 -0.00000 0.00000 -0.00000 -0.00000 -0.95589 D53 2.17434 -0.00000 0.00000 -0.00000 -0.00000 2.17434 D54 1.11578 -0.00000 0.00000 -0.00000 -0.00000 1.11578 D55 -0.98278 0.00000 0.00000 -0.00000 -0.00000 -0.98278 D56 -3.07506 -0.00000 0.00000 -0.00000 -0.00000 -3.07506 D57 -1.05358 -0.00000 0.00000 -0.00000 -0.00000 -1.05358 D58 3.13104 -0.00000 0.00000 -0.00000 -0.00000 3.13104 D59 1.03877 -0.00000 0.00000 -0.00000 -0.00000 1.03877 D60 -3.12177 0.00000 0.00000 -0.00000 -0.00000 -3.12177 D61 1.06285 0.00000 0.00000 -0.00000 -0.00000 1.06285 D62 -1.02942 -0.00000 0.00000 -0.00000 -0.00000 -1.02942 D63 1.87916 -0.00000 0.00000 -0.00001 -0.00001 1.87915 D64 -1.25133 -0.00000 0.00000 -0.00001 -0.00001 -1.25134 D65 -2.23766 0.00000 0.00000 -0.00001 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D84 -0.00595 -0.00000 0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 0.00001 0.00001 0.00296 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13051 0.00000 0.00000 0.00001 0.00001 3.13052 D88 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96779 -0.00000 0.00000 -0.00002 -0.00002 -2.96780 D90 0.17584 -0.00000 0.00000 -0.00002 -0.00002 0.17583 D91 0.18836 0.00000 0.00000 -0.00001 -0.00001 0.18835 D92 -2.95119 0.00000 0.00000 -0.00001 -0.00001 -2.95121 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13173 0.00000 0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00000 -0.00000 0.02244 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.097868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632921 2.627155 2 9 0 -3.562641 -1.018302 1.751368 3 9 0 -6.953614 -0.906253 -1.480892 4 8 0 -0.769907 0.275721 -1.203487 5 7 0 -2.138941 1.986191 0.764089 6 7 0 1.556366 -1.068369 0.257613 7 7 0 -1.855390 2.696720 -0.349242 8 7 0 -3.726564 3.486146 0.631569 9 7 0 8.613728 0.927749 -1.745960 10 6 0 -1.497853 -0.216105 -0.101701 11 6 0 -0.873059 -1.582475 0.305138 12 6 0 -1.381966 0.793745 1.068183 13 6 0 -2.971751 -0.418643 -0.466331 14 6 0 -0.802270 -2.536180 -0.888787 15 6 0 0.489349 -1.405874 0.914308 16 6 0 -3.934340 -0.803527 0.467697 17 6 0 -3.417780 -0.208105 -1.772176 18 6 0 2.655958 -0.964150 1.077934 19 6 0 -5.274486 -0.974048 0.158759 20 6 0 -4.752330 -0.368036 -2.134225 21 6 0 -3.261085 2.458879 1.325355 22 6 0 2.411907 -1.233581 2.402321 23 6 0 -5.660338 -0.748617 -1.156075 24 6 0 3.943103 -0.572115 0.491570 25 6 0 -2.836277 3.584661 -0.383299 26 6 0 5.139610 -0.645005 1.221768 27 6 0 3.982986 -0.109328 -0.832963 28 6 0 6.342528 -0.258795 0.652495 29 6 0 5.180519 0.278041 -1.414087 30 6 0 6.367939 0.206265 -0.671331 31 6 0 7.605676 0.603732 -1.263614 32 1 0 -1.531021 -2.008844 1.069235 33 1 0 -0.331475 1.063786 1.198736 34 1 0 -1.765585 0.383490 2.000919 35 1 0 -0.133806 -2.135190 -1.652091 36 1 0 -1.794020 -2.674804 -1.327293 37 1 0 -0.424455 -3.511200 -0.570304 38 1 0 -0.985482 1.225364 -1.277949 39 1 0 -2.686375 0.083328 -2.517774 40 1 0 -5.988712 -1.269655 0.918525 41 1 0 -5.088770 -0.202647 -3.151981 42 1 0 -3.687190 2.036006 2.224061 43 1 0 3.095204 -1.209224 3.239881 44 1 0 -2.900744 4.328097 -1.165715 45 1 0 5.137235 -1.017372 2.241168 46 1 0 3.057543 -0.056032 -1.396277 47 1 0 7.264151 -0.319515 1.222271 48 1 0 5.204186 0.637809 -2.437789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454870 0.000000 3 F 8.771104 4.686017 0.000000 4 O 4.545654 4.266735 6.301765 0.000000 5 N 4.998350 3.468230 6.048739 2.944710 0.000000 6 N 2.562172 5.332733 8.687257 3.058257 4.821011 7 N 5.869805 4.596592 6.344598 2.787336 1.350837 8 N 7.094572 4.644446 5.845470 4.734562 2.188144 9 N 9.345232 12.817269 15.677243 9.421890 11.092364 10 C 3.815786 2.888033 5.669550 1.409160 2.451671 11 C 2.840280 3.105434 6.373407 2.395722 3.814245 12 C 3.593743 2.916436 6.358541 2.409035 1.444788 13 C 4.998380 2.372116 4.137913 2.423563 2.826788 14 C 3.952739 4.110233 6.391109 2.829642 4.997051 15 C 1.749184 4.155659 7.834813 2.983043 4.293783 16 C 5.235000 1.353551 3.594936 3.737817 3.330740 17 C 6.233250 3.618393 3.615851 2.751132 3.589290 18 C 2.536736 6.255191 9.944587 4.298687 5.638623 19 C 6.554715 2.338541 2.347876 4.869175 4.354432 20 C 7.394370 4.115342 2.358425 4.140096 4.557676 21 C 5.883997 3.516136 5.730088 4.167396 1.340768 22 C 1.712529 6.013760 10.143937 5.040217 5.810418 23 C 7.505941 3.595314 1.342728 4.996782 4.854527 24 C 3.975737 7.623802 11.078839 5.079813 6.603821 25 C 7.016582 5.125591 6.190758 3.986437 2.087555 26 C 4.702764 8.726340 12.394301 6.453835 7.753062 27 C 4.966845 8.027545 10.984721 4.782838 6.664815 28 C 6.077139 9.994836 13.481763 7.370014 8.774266 29 C 6.285551 9.388474 12.191972 5.954152 7.825390 30 C 6.759512 10.294924 13.392418 7.157993 8.808836 31 C 8.184059 11.681285 14.638995 8.382219 10.048897 32 H 2.797432 2.360923 6.092895 3.311163 4.052528 33 H 3.241595 3.883416 7.410410 2.565919 2.075255 34 H 3.293319 2.292751 6.379819 3.357262 2.058590 35 H 4.400726 4.958617 6.931765 2.533448 5.181145 36 H 4.822404 3.917930 5.456444 3.125658 5.120324 37 H 3.893451 4.631729 7.088359 3.855001 5.911123 38 H 5.145168 4.566459 6.340628 0.976646 2.465612 39 H 6.426972 4.495221 4.501525 2.331784 3.832909 40 H 6.972897 2.577329 2.611569 5.841836 5.044315 41 H 8.347077 5.199730 2.601008 4.762147 5.369181 42 H 5.780775 3.093178 5.749182 4.832932 2.128632 43 H 2.449399 6.824883 11.106585 6.073522 6.613358 44 H 7.958272 6.126293 6.627482 4.578607 3.128740 45 H 4.435313 8.713653 12.651273 6.959315 8.009113 46 H 4.893347 7.393272 10.047551 3.846635 5.986760 47 H 6.780769 10.862213 14.484343 8.413364 9.692490 48 H 7.109454 9.856419 12.292757 6.111006 8.123526 6 7 8 9 10 6 N 0.000000 7 N 5.117054 0.000000 8 N 6.985184 2.255322 0.000000 9 N 7.602970 10.708992 12.825008 0.000000 10 C 3.191193 2.945107 4.383092 10.308058 0.000000 11 C 2.483681 4.438997 5.825802 10.025336 1.556551 12 C 3.571874 2.419615 3.596776 10.385145 1.549792 13 C 4.631423 3.311413 4.125835 11.733437 1.531781 14 C 3.005306 5.365017 6.865230 10.069487 2.546780 15 C 1.297569 4.891383 6.464187 8.861623 2.529189 16 C 5.501102 4.152247 4.297828 12.858911 2.570165 17 C 5.440792 3.592187 4.418239 12.085033 2.544930 18 C 1.375824 5.982563 7.793649 6.859205 4.382380 19 C 6.832218 5.042104 4.744781 14.146634 3.860735 20 C 6.783141 4.579427 4.853508 13.434333 3.840034 21 C 6.065425 2.199278 1.324117 12.360765 3.507280 22 C 2.314956 6.420918 7.943061 7.768022 4.753063 23 C 7.360813 5.196051 4.986820 14.384266 4.326841 24 C 2.448983 6.709304 8.678299 5.391741 5.484771 25 C 6.430923 1.323533 1.353615 11.832947 4.039369 26 C 3.734766 7.909818 9.799173 4.832231 6.781699 27 C 2.828002 6.495731 8.631885 4.832480 5.530437 28 C 4.870184 8.771796 10.742981 3.509818 7.876688 29 C 4.212112 7.515844 9.685699 3.509870 6.824016 30 C 5.063484 8.598212 10.693651 2.592090 7.897694 31 C 6.457879 9.732854 11.845661 1.163535 9.213925 32 H 3.327939 4.925406 5.933538 10.929997 2.141519 33 H 2.999290 2.717540 4.209054 9.418407 2.165570 34 H 4.022732 3.298841 3.917529 11.048324 2.202772 35 H 2.764372 5.292316 7.051413 9.268751 2.819081 36 H 4.039510 5.460185 6.747532 11.021564 2.763149 37 H 3.252156 6.374536 7.830152 10.137809 3.497059 38 H 3.752353 1.945282 4.033724 9.615219 1.929745 39 H 5.199041 3.496124 4.751792 11.357863 2.709180 40 H 7.576643 5.867172 5.274212 15.005309 4.724261 41 H 7.518819 5.168792 5.456927 13.820750 4.711589 42 H 6.403042 3.227062 2.154179 12.973122 3.908244 43 H 3.358837 7.255797 8.682529 7.738177 5.766163 44 H 7.142376 2.102566 2.149672 12.020071 4.873397 45 H 4.093863 8.330757 10.071714 5.636194 7.082052 46 H 2.452287 5.728074 7.917278 5.653432 4.738479 47 H 5.836965 9.733106 11.645935 3.491049 8.862072 48 H 4.845908 7.644525 9.863685 3.491084 7.148693 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520749 2.520325 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892027 3.854867 2.489382 0.000000 16 C 3.163009 3.070257 1.395394 3.827793 4.486792 17 C 3.560861 3.635366 1.395886 3.611260 4.890552 18 C 3.665174 4.403988 5.861181 4.277687 2.217225 19 C 4.445691 4.370796 2.449857 4.851631 5.829161 20 C 4.740685 4.792130 2.440265 4.674927 6.151899 21 C 4.803754 2.523866 3.402057 5.991561 5.401021 22 C 3.912916 4.503715 6.154435 4.781118 2.437232 23 C 5.074298 5.062674 2.795197 5.183401 6.522048 24 C 4.924530 5.527604 6.982573 5.318035 3.578027 25 C 5.570230 3.465694 4.006457 6.469729 6.135879 26 C 6.153963 6.680160 8.288251 6.583079 4.722117 27 C 5.200635 5.763037 6.971259 5.365762 4.115761 28 C 7.344215 7.806949 9.382597 7.655728 5.970264 29 C 6.562245 7.035184 8.236693 6.632461 5.501279 30 C 7.522310 7.964425 9.362817 7.679856 6.298498 31 C 8.895472 9.287146 10.656588 8.982934 7.708695 32 H 1.094783 2.806550 2.638637 2.154765 2.114112 33 H 2.845088 1.092472 3.455590 4.187977 2.617989 34 H 2.745414 1.088793 2.861045 4.219342 3.076893 35 H 2.163962 4.187655 3.522284 1.090995 2.739822 36 H 2.169374 4.235437 2.686739 1.093193 3.442198 37 H 2.165092 4.704681 4.007921 1.093087 2.733406 38 H 3.225331 2.418229 2.703099 3.786057 3.728878 39 H 3.745911 3.881400 2.131158 3.614592 4.907355 40 H 5.161783 5.049963 3.426967 5.636456 6.479494 41 H 5.623861 5.704646 3.426534 5.379731 7.006987 42 H 4.969407 2.862399 3.711519 6.238387 5.568255 43 H 4.949661 5.364066 7.153249 5.830696 3.498206 44 H 6.419484 4.448442 4.798513 7.183215 6.978370 45 H 6.339652 6.867024 8.569987 6.883394 4.849159 46 H 4.546919 5.148293 6.111356 4.615933 3.708976 47 H 8.285553 8.718855 10.374724 8.627707 6.868258 48 H 7.027533 7.462811 8.476360 6.967864 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620439 6.751668 0.000000 19 C 1.385825 2.786133 7.983540 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439788 4.090483 6.840303 4.147254 4.709985 22 C 6.648502 7.243154 1.373373 8.011340 8.523832 23 C 2.370383 2.387635 8.613827 1.388700 1.387839 24 C 7.880877 7.709711 1.467739 9.232348 9.085538 25 C 4.602840 4.080710 7.279528 5.198126 4.728723 26 C 9.106609 9.076536 2.508201 10.473379 10.449397 27 C 8.053426 7.460778 2.478558 9.350510 8.835494 28 C 10.292955 10.057098 3.777477 11.649480 11.440001 29 C 9.369715 8.619472 3.758539 10.646534 9.979855 30 C 10.414126 9.856158 4.267155 11.731507 11.230774 31 C 11.753714 11.065003 5.695684 13.054160 12.426690 32 H 2.755101 3.856960 4.315351 3.989148 4.830242 33 H 4.123337 4.468702 3.612737 5.446804 5.718628 34 H 2.909172 4.161247 4.713605 4.189135 5.156051 35 H 4.550921 3.809535 4.075187 5.572613 4.968506 36 H 3.362237 2.986490 5.339827 4.149044 3.837176 37 H 4.552827 4.616809 4.323551 5.521909 5.572776 38 H 3.982392 2.866211 4.858420 5.029621 4.178669 39 H 3.355141 1.084345 6.524327 3.870426 2.149189 40 H 2.154290 3.869942 8.651535 1.083857 3.414797 41 H 3.846535 2.167049 8.857363 3.404489 1.084607 42 H 3.347961 4.591136 7.109857 3.980629 5.090049 43 H 7.567304 8.279005 2.219688 8.921902 9.548425 44 H 5.483605 4.605676 7.994922 5.958323 5.140044 45 H 9.245778 9.484204 2.740927 10.618015 10.833707 46 H 7.274584 6.488007 2.666022 8.525467 7.850862 47 H 11.234316 11.094268 4.655302 12.600670 12.476548 48 H 9.697008 8.688896 4.628180 10.915251 10.011798 21 22 23 24 25 21 C 0.000000 22 C 6.853974 0.000000 23 C 4.711893 8.835073 0.000000 24 C 7.860181 2.536349 9.745355 0.000000 25 C 2.089820 7.649744 5.229703 8.000261 0.000000 26 C 8.956367 3.029933 11.059103 1.403614 9.169575 27 C 7.983144 3.768195 9.669890 1.403619 7.768533 28 C 10.003394 4.411562 12.148236 2.425141 10.004774 29 C 9.138997 4.951280 10.892418 2.426003 8.733000 30 C 10.088565 5.212551 12.075853 2.799651 9.808880 31 C 11.323905 6.617403 13.335199 4.228206 10.894736 32 H 4.797840 4.233773 4.857101 5.688929 5.924597 33 H 3.247296 3.775269 6.101370 4.631228 3.889946 34 H 2.645779 4.497498 5.139784 5.981675 4.132599 35 H 6.304802 4.871530 5.719368 4.864120 6.452122 36 H 5.961839 5.803186 4.322954 6.375275 6.415476 37 H 6.876179 4.697765 5.948904 5.370415 7.496873 38 H 3.671119 5.579700 5.075995 5.536522 3.129237 39 H 4.554468 7.206530 3.375028 7.309974 4.103387 40 H 4.637610 8.530730 2.164087 9.965430 5.932704 41 H 5.520026 9.390061 2.146722 9.746111 5.204135 42 H 1.080769 6.922497 4.803410 8.247739 3.149717 43 H 7.584379 1.081201 9.807961 2.945854 8.443414 44 H 3.135163 8.478644 5.778276 8.578864 1.081215 45 H 9.135361 2.738636 11.322591 2.164555 9.573058 46 H 7.325102 4.028997 8.748646 2.148144 7.001277 47 H 10.886262 5.076643 13.148501 3.409853 10.947105 48 H 9.441312 5.892842 11.027368 3.411068 8.806470 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810334 6.134393 8.076455 7.512755 8.386290 33 H 5.731777 4.911066 6.825681 6.150310 7.008184 34 H 7.024714 6.428050 8.244531 7.740914 8.563092 35 H 6.187781 4.660800 7.125649 5.841436 6.979756 36 H 7.661137 6.340333 8.715508 7.574365 8.680347 37 H 6.510408 5.573800 7.606934 6.818067 7.743796 38 H 6.874854 5.163825 7.721987 6.239834 7.448447 39 H 8.704061 6.881575 9.575424 7.946323 9.241486 40 H 11.149964 10.190624 12.375463 11.514693 12.545629 41 H 11.133064 9.363936 12.047895 10.426391 11.729323 42 H 9.279268 8.531088 10.408227 9.744887 10.622471 43 H 2.927580 4.311147 4.259460 5.312242 5.292636 44 H 9.750852 8.196780 10.477765 9.042757 10.155905 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323051 3.301020 0.000000 34 H 9.926037 2.578045 1.778474 0.000000 35 H 8.219014 3.061664 4.289490 4.727677 0.000000 36 H 9.955256 2.501204 4.743091 4.520063 1.775665 37 H 9.049660 2.483878 4.905980 4.855763 1.774301 38 H 8.613631 4.033235 2.566671 3.473944 3.486926 39 H 10.381235 4.310298 4.507693 4.621314 3.490965 40 H 13.895276 4.521075 6.125993 4.662539 6.452684 41 H 12.859438 5.808493 6.569965 6.159504 5.525944 42 H 11.905634 4.726891 3.641062 2.544242 6.711927 43 H 6.626661 5.172335 4.590749 5.262987 5.934249 44 H 11.147437 6.857694 4.779906 5.184215 7.047452 45 H 4.583085 6.842666 5.943456 7.047628 6.647620 46 H 4.597652 5.563016 4.412882 5.915800 3.817466 47 H 2.673695 8.957249 7.720597 9.090470 8.141769 48 H 2.673387 8.041580 6.636966 8.267074 6.066383 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983400 4.821882 0.000000 39 H 3.133822 4.672211 2.394670 0.000000 40 H 4.961208 6.180784 6.006823 4.954205 0.000000 41 H 4.505156 6.274346 4.731615 2.501100 4.303187 42 H 6.195801 7.016082 4.496715 5.224901 4.234244 43 H 6.849198 5.674910 6.556677 8.261231 9.376027 44 H 7.091655 8.242639 3.647983 4.460054 6.724168 45 H 7.970150 6.712373 7.409569 9.223228 11.207129 46 H 5.513655 4.974407 4.242880 5.854038 9.416258 47 H 9.700419 8.515565 8.757523 10.637819 13.290350 48 H 7.821860 7.237636 6.324749 7.910423 11.839942 41 42 43 44 45 41 H 0.000000 42 H 5.989810 0.000000 43 H 10.432954 7.587113 0.000000 44 H 5.409284 4.166865 9.274837 0.000000 45 H 11.589694 9.337767 2.281256 10.236699 0.000000 46 H 8.334651 7.935672 4.777576 7.401009 4.298872 47 H 13.105052 11.246508 4.716191 11.429255 2.459456 48 H 10.351878 10.136290 6.332083 8.995905 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484802 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1775457030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1232867824 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2985 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2948. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001124 -0.000001338 -0.000001334 2 9 0.000000723 -0.000001205 0.000001009 3 9 -0.000000886 0.000000846 0.000002611 4 8 -0.000000612 0.000000552 0.000000295 5 7 0.000000281 -0.000000407 0.000002777 6 7 -0.000000072 -0.000000054 -0.000001258 7 7 -0.000000614 -0.000000203 0.000002336 8 7 -0.000000024 -0.000000691 0.000003572 9 7 -0.000000901 0.000001200 -0.000003372 10 6 -0.000000091 -0.000000050 0.000000916 11 6 0.000000274 -0.000000313 -0.000000718 12 6 0.000000693 -0.000000739 0.000001139 13 6 -0.000000120 0.000000294 0.000000882 14 6 -0.000000432 0.000000539 -0.000001223 15 6 0.000000616 -0.000000834 -0.000001271 16 6 0.000000354 -0.000000381 0.000001534 17 6 -0.000000761 0.000001132 0.000001502 18 6 0.000000503 -0.000000515 -0.000001780 19 6 -0.000000105 -0.000000185 0.000001739 20 6 -0.000001063 0.000001312 0.000001991 21 6 0.000000997 -0.000001029 0.000003085 22 6 0.000001185 -0.000001957 -0.000001886 23 6 -0.000000161 0.000000762 0.000002325 24 6 0.000000255 -0.000000282 -0.000002234 25 6 0.000000098 0.000000927 0.000004266 26 6 0.000000740 -0.000000730 -0.000002825 27 6 -0.000000389 0.000000625 -0.000001998 28 6 0.000000195 -0.000000391 -0.000003172 29 6 -0.000000501 0.000000937 -0.000002085 30 6 -0.000000264 0.000000537 -0.000002905 31 6 -0.000000649 0.000000887 -0.000003093 32 1 0.000000588 -0.000000743 -0.000000544 33 1 0.000000557 -0.000000788 0.000000915 34 1 0.000000889 -0.000001367 0.000001072 35 1 -0.000000735 0.000001089 -0.000001307 36 1 -0.000000579 0.000000820 -0.000000905 37 1 -0.000000217 0.000000358 -0.000002120 38 1 -0.000000624 0.000000890 0.000001329 39 1 -0.000001112 0.000001625 0.000001381 40 1 0.000000510 -0.000000687 0.000002050 41 1 -0.000001468 0.000002002 0.000002276 42 1 0.000000980 -0.000001437 0.000003073 43 1 0.000001618 -0.000002125 -0.000002248 44 1 -0.000000625 0.000000720 0.000004223 45 1 0.000001057 -0.000001476 -0.000003010 46 1 -0.000000631 0.000000967 -0.000001459 47 1 0.000000582 -0.000000761 -0.000003554 48 1 -0.000001181 0.000001664 -0.000001998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004266 RMS 0.000001470 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 0.000000088 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 DE= 2.27D-11 DEPred=-1.10D-11 R=-2.07D+00 Trust test=-2.07D+00 RLast= 4.59D-05 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00141 0.00275 0.00311 0.00370 0.00635 Eigenvalues --- 0.00741 0.01029 0.01257 0.01424 0.01533 Eigenvalues --- 0.01812 0.01880 0.01918 0.02045 0.02059 Eigenvalues --- 0.02122 0.02129 0.02164 0.02166 0.02168 Eigenvalues --- 0.02179 0.02197 0.02201 0.02202 0.02222 Eigenvalues --- 0.02239 0.02245 0.02256 0.02267 0.02430 Eigenvalues --- 0.02477 0.02513 0.02769 0.03185 0.04062 Eigenvalues --- 0.04925 0.05185 0.05373 0.05617 0.05641 Eigenvalues --- 0.05688 0.05876 0.06250 0.06696 0.06754 Eigenvalues --- 0.07867 0.08398 0.08549 0.09157 0.12743 Eigenvalues --- 0.14500 0.15362 0.15867 0.15950 0.15994 Eigenvalues --- 0.16000 0.16000 0.16005 0.16005 0.16010 Eigenvalues --- 0.16035 0.16096 0.16259 0.16364 0.17150 Eigenvalues --- 0.17648 0.19338 0.20502 0.21769 0.22133 Eigenvalues --- 0.22588 0.22798 0.23278 0.23991 0.24066 Eigenvalues --- 0.24439 0.24692 0.24964 0.24993 0.25030 Eigenvalues --- 0.25298 0.25725 0.25873 0.26415 0.27526 Eigenvalues --- 0.28133 0.28702 0.30146 0.31664 0.32129 Eigenvalues --- 0.33055 0.33623 0.34283 0.34451 0.34452 Eigenvalues --- 0.34567 0.34632 0.34881 0.35287 0.35349 Eigenvalues --- 0.35353 0.35411 0.35433 0.35509 0.35546 Eigenvalues --- 0.35582 0.35900 0.35959 0.36106 0.36288 Eigenvalues --- 0.37065 0.40893 0.41557 0.42314 0.42570 Eigenvalues --- 0.43074 0.44534 0.44850 0.45496 0.46318 Eigenvalues --- 0.46537 0.46669 0.47211 0.47427 0.47656 Eigenvalues --- 0.48979 0.49539 0.49679 0.50366 0.52076 Eigenvalues --- 0.52822 0.53802 0.56192 0.56257 0.61196 Eigenvalues --- 0.65420 0.66936 1.26298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.43769024D-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= 1.41143510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 -0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 -0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 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2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12944 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09259 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.314665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632921 2.627161 2 9 0 -3.562643 -1.018286 1.751376 3 9 0 -6.953616 -0.906258 -1.480884 4 8 0 -0.769909 0.275704 -1.203494 5 7 0 -2.138935 1.986194 0.764072 6 7 0 1.556363 -1.068367 0.257618 7 7 0 -1.855380 2.696717 -0.349262 8 7 0 -3.726553 3.486154 0.631542 9 7 0 8.613719 0.927775 -1.745953 10 6 0 -1.497853 -0.216111 -0.101702 11 6 0 -0.873061 -1.582479 0.305147 12 6 0 -1.381962 0.793749 1.068174 13 6 0 -2.971752 -0.418649 -0.466329 14 6 0 -0.802274 -2.536192 -0.888771 15 6 0 0.489347 -1.405875 0.914315 16 6 0 -3.934342 -0.803522 0.467703 17 6 0 -3.417780 -0.208121 -1.772175 18 6 0 2.655957 -0.964152 1.077937 19 6 0 -5.274488 -0.974042 0.158767 20 6 0 -4.752331 -0.368052 -2.134223 21 6 0 -3.261079 2.458888 1.325333 22 6 0 2.411911 -1.233589 2.402323 23 6 0 -5.660339 -0.748621 -1.156069 24 6 0 3.943100 -0.572114 0.491572 25 6 0 -2.836260 3.584666 -0.383321 26 6 0 5.139617 -0.645059 1.221749 27 6 0 3.982972 -0.109267 -0.832940 28 6 0 6.342534 -0.258843 0.652478 29 6 0 5.180504 0.278109 -1.414062 30 6 0 6.367934 0.206279 -0.671326 31 6 0 7.605669 0.603753 -1.263608 32 1 0 -1.531022 -2.008841 1.069248 33 1 0 -0.331471 1.063787 1.198724 34 1 0 -1.765582 0.383502 2.000913 35 1 0 -0.133810 -2.135208 -1.652078 36 1 0 -1.794024 -2.674819 -1.327275 37 1 0 -0.424459 -3.511211 -0.570282 38 1 0 -0.985481 1.225347 -1.277963 39 1 0 -2.686374 0.083305 -2.517776 40 1 0 -5.988714 -1.269641 0.918535 41 1 0 -5.088771 -0.202671 -3.151980 42 1 0 -3.687189 2.036020 2.224039 43 1 0 3.095210 -1.209233 3.239881 44 1 0 -2.900723 4.328100 -1.165739 45 1 0 5.137249 -1.017478 2.241131 46 1 0 3.057523 -0.055928 -1.396239 47 1 0 7.264163 -0.319607 1.222238 48 1 0 5.204164 0.637925 -2.437748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454876 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545660 4.266736 6.301762 0.000000 5 N 4.998358 3.468230 6.048741 2.944712 0.000000 6 N 2.562172 5.332733 8.687255 3.058254 4.821003 7 N 5.869812 4.596594 6.344605 2.787340 1.350837 8 N 7.094581 4.644446 5.845474 4.734563 2.188144 9 N 9.345230 12.817264 15.677240 9.421886 11.092342 10 C 3.815790 2.888034 5.669550 1.409160 2.451673 11 C 2.840280 3.105438 6.373408 2.395722 3.814247 12 C 3.593751 2.916437 6.358541 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826791 14 C 3.952736 4.110238 6.391110 2.829640 4.997053 15 C 1.749184 4.155662 7.834813 2.983044 4.293783 16 C 5.235004 1.353551 3.594936 3.737816 3.330741 17 C 6.233252 3.618393 3.615851 2.751128 3.589292 18 C 2.536736 6.255193 9.944587 4.298689 5.638620 19 C 6.554718 2.338541 2.347876 4.869174 4.354433 20 C 7.394372 4.115342 2.358425 4.140092 4.557678 21 C 5.884006 3.516134 5.730087 4.167395 1.340768 22 C 1.712529 6.013766 10.143941 5.040225 5.810427 23 C 7.505943 3.595314 1.342728 4.996779 4.854529 24 C 3.975736 7.623802 11.078838 5.079813 6.603813 25 C 7.016590 5.125596 6.190772 3.986442 2.087555 26 C 4.702765 8.726347 12.394302 6.453845 7.753082 27 C 4.966842 8.027535 10.984716 4.782823 6.664770 28 C 6.077139 9.994842 13.481764 7.370021 8.774278 29 C 6.285549 9.388465 12.191967 5.954138 7.825344 30 C 6.759510 10.294921 13.392416 7.157990 8.808818 31 C 8.184058 11.681281 14.638993 8.382215 10.048877 32 H 2.797431 2.360928 6.092896 3.311163 4.052530 33 H 3.241603 3.883417 7.410410 2.565922 2.075255 34 H 3.293327 2.292751 6.379819 3.357263 2.058590 35 H 4.400724 4.958620 6.931765 2.533446 5.181145 36 H 4.822401 3.917935 5.456445 3.125656 5.120327 37 H 3.893445 4.631735 7.088361 3.854999 5.911124 38 H 5.145174 4.566459 6.340627 0.976646 2.465614 39 H 6.426973 4.495221 4.501525 2.331779 3.832911 40 H 6.972900 2.577329 2.611570 5.841834 5.044316 41 H 8.347078 5.199730 2.601008 4.762143 5.369183 42 H 5.780785 3.093171 5.749174 4.832931 2.128632 43 H 2.449400 6.824890 11.106589 6.073531 6.613370 44 H 7.958280 6.126299 6.627500 4.578613 3.128740 45 H 4.435314 8.713667 12.651276 6.959330 8.009157 46 H 4.893345 7.393255 10.047543 3.846605 5.986684 47 H 6.780769 10.862223 14.484346 8.413376 9.692517 48 H 7.109451 9.856404 12.292749 6.110984 8.123458 6 7 8 9 10 6 N 0.000000 7 N 5.117045 0.000000 8 N 6.985176 2.255322 0.000000 9 N 7.602971 10.708965 12.824979 0.000000 10 C 3.191189 2.945111 4.383094 10.308052 0.000000 11 C 2.483681 4.439000 5.825804 10.025337 1.556552 12 C 3.571867 2.419616 3.596777 10.385130 1.549792 13 C 4.631420 3.311419 4.125838 11.733432 1.531780 14 C 3.005310 5.365020 6.865233 10.069497 2.546780 15 C 1.297568 4.891384 6.464188 8.861623 2.529189 16 C 5.501101 4.152251 4.297830 12.858907 2.570165 17 C 5.440789 3.592194 4.418242 12.085029 2.544929 18 C 1.375824 5.982559 7.793646 6.859204 4.382380 19 C 6.832217 5.042109 4.744784 14.146631 3.860735 20 C 6.783138 4.579434 4.853512 13.434330 3.840033 21 C 6.065417 2.199277 1.324117 12.360741 3.507280 22 C 2.314956 6.420926 7.943071 7.768019 4.753068 23 C 7.360811 5.196057 4.986823 14.384263 4.326840 24 C 2.448983 6.709294 8.678289 5.391740 5.484769 25 C 6.430914 1.323533 1.353615 11.832914 4.039375 26 C 3.734762 7.909837 9.799196 4.832231 6.781706 27 C 2.828007 6.495679 8.631833 4.832480 5.530423 28 C 4.870182 8.771807 10.742995 3.509818 7.876692 29 C 4.212115 7.515792 9.685645 3.509869 6.824002 30 C 5.063485 8.598191 10.693629 2.592090 7.897689 31 C 6.457880 9.732829 11.845635 1.163535 9.213920 32 H 3.327940 4.925410 5.933542 10.929998 2.141520 33 H 2.999280 2.717540 4.209054 9.418389 2.165570 34 H 4.022726 3.298841 3.917529 11.048310 2.202772 35 H 2.764376 5.292318 7.051414 9.268762 2.819080 36 H 4.039513 5.460190 6.747535 11.021574 2.763150 37 H 3.252162 6.374539 7.830155 10.137823 3.497060 38 H 3.752346 1.945286 4.033724 9.615207 1.929745 39 H 5.199036 3.496130 4.751796 11.357858 2.709178 40 H 7.576642 5.867176 5.274213 15.005305 4.724261 41 H 7.518816 5.168800 5.456932 13.820747 4.711588 42 H 6.403035 3.227062 2.154179 12.973102 3.908242 43 H 3.358837 7.255807 8.682542 7.738171 5.766169 44 H 7.142368 2.102567 2.149672 12.020034 4.873404 45 H 4.093856 8.330801 10.071766 5.636195 7.082064 46 H 2.452297 5.727986 7.917192 5.653431 4.738453 47 H 5.836962 9.733134 11.645968 3.491049 8.862080 48 H 4.845914 7.644446 9.863602 3.491083 7.148673 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520749 2.520325 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892026 3.854867 2.489382 0.000000 16 C 3.163011 3.070257 1.395394 3.827795 4.486793 17 C 3.560860 3.635366 1.395886 3.611259 4.890551 18 C 3.665174 4.403987 5.861180 4.277688 2.217225 19 C 4.445693 4.370796 2.449857 4.851633 5.829162 20 C 4.740685 4.792130 2.440265 4.674926 6.151898 21 C 4.803754 2.523866 3.402056 5.991561 5.401021 22 C 3.912916 4.503723 6.154438 4.781115 2.437232 23 C 5.074298 5.062674 2.795197 5.183402 6.522049 24 C 4.924530 5.527598 6.982571 5.318038 3.578027 25 C 5.570236 3.465695 4.006468 6.469736 6.135880 26 C 6.153959 6.680176 8.288255 6.583065 4.722114 27 C 5.200640 5.763002 6.971249 5.365787 4.115763 28 C 7.344212 7.806958 9.382600 7.655720 5.970262 29 C 6.562249 7.035151 8.236683 6.632485 5.501281 30 C 7.522311 7.964413 9.362814 7.679864 6.298498 31 C 8.895474 9.287132 10.656584 8.982943 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187976 2.617988 34 H 2.745414 1.088793 2.861045 4.219343 3.076893 35 H 2.163962 4.187654 3.522284 1.090995 2.739822 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225331 2.418229 2.703099 3.786056 3.728878 39 H 3.745909 3.881399 2.131158 3.614589 4.907353 40 H 5.161785 5.049963 3.426966 5.636459 6.479495 41 H 5.623860 5.704646 3.426534 5.379730 7.006986 42 H 4.969406 2.862399 3.711514 6.238385 5.568256 43 H 4.949662 5.364077 7.153254 5.830692 3.498206 44 H 6.419490 4.448443 4.798525 7.183224 6.978371 45 H 6.339644 6.867058 8.569996 6.883365 4.849153 46 H 4.546929 5.148234 6.111338 4.615980 3.708981 47 H 8.285549 8.718875 10.374730 8.627689 6.868255 48 H 7.027540 7.462762 8.476345 6.967901 6.135384 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620439 6.751667 0.000000 19 C 1.385825 2.786133 7.983541 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439787 4.090483 6.840301 4.147252 4.709984 22 C 6.648506 7.243157 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613827 1.388700 1.387839 24 C 7.880876 7.709708 1.467739 9.232347 9.085536 25 C 4.602850 4.080725 7.279524 5.198137 4.728738 26 C 9.106614 9.076538 2.508201 10.473383 10.449398 27 C 8.053417 7.460769 2.478558 9.350502 8.835487 28 C 10.292958 10.057099 3.777476 11.649483 11.440002 29 C 9.369706 8.619464 3.758539 10.646527 9.979849 30 C 10.414123 9.856155 4.267154 11.731504 11.230771 31 C 11.753710 11.064999 5.695683 13.054157 12.426686 32 H 2.755103 3.856959 4.315350 3.989150 4.830243 33 H 4.123338 4.468702 3.612734 5.446804 5.718628 34 H 2.909171 4.161246 4.713604 4.189134 5.156050 35 H 4.550923 3.809533 4.075188 5.572614 4.968504 36 H 3.362240 2.986490 5.339827 4.149047 3.837176 37 H 4.552831 4.616809 4.323551 5.521913 5.572776 38 H 3.982391 2.866209 4.858419 5.029621 4.178668 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651535 1.083857 3.414797 41 H 3.846535 2.167049 8.857362 3.404489 1.084607 42 H 3.347955 4.591131 7.109857 3.980621 5.090043 43 H 7.567309 8.279008 2.219687 8.921907 9.548428 44 H 5.483616 4.605693 7.994917 5.958337 5.140064 45 H 9.245787 9.484208 2.740926 10.618022 10.833710 46 H 7.274569 6.487992 2.666022 8.525455 7.850851 47 H 11.234323 11.094272 4.655301 12.600676 12.476551 48 H 9.696994 8.688883 4.628180 10.915240 10.011788 21 22 23 24 25 21 C 0.000000 22 C 6.853984 0.000000 23 C 4.711892 8.835076 0.000000 24 C 7.860173 2.536349 9.745354 0.000000 25 C 2.089820 7.649751 5.229717 8.000249 0.000000 26 C 8.956389 3.029935 11.059105 1.403614 9.169594 27 C 7.983097 3.768191 9.669884 1.403619 7.768477 28 C 10.003408 4.411563 12.148238 2.425141 10.004784 29 C 9.138950 4.951277 10.892411 2.426002 8.732941 30 C 10.088547 5.212548 12.075850 2.799651 9.808855 31 C 11.323883 6.617401 13.335196 4.228206 10.894706 32 H 4.797841 4.233772 4.857103 5.688929 5.924604 33 H 3.247297 3.775279 6.101370 4.631220 3.889945 34 H 2.645779 4.497506 5.139783 5.981670 4.132600 35 H 6.304800 4.871528 5.719368 4.864124 6.452127 36 H 5.961840 5.803183 4.322956 6.375278 6.415486 37 H 6.876180 4.697759 5.948906 5.370419 7.496880 38 H 3.671119 5.579708 5.075993 5.536518 3.129241 39 H 4.554467 7.206531 3.375028 7.309971 4.103401 40 H 4.637608 8.530734 2.164087 9.965429 5.932714 41 H 5.520026 9.390064 2.146722 9.746109 5.204152 42 H 1.080769 6.922509 4.803403 8.247734 3.149717 43 H 7.584393 1.081201 9.807965 2.945852 8.443424 44 H 3.135163 8.478651 5.778293 8.578851 1.081215 45 H 9.135410 2.738641 11.322595 2.164555 9.573105 46 H 7.325024 4.028992 8.748636 2.148144 7.001186 47 H 10.886293 5.076645 13.148504 3.409853 10.947133 48 H 9.441240 5.892837 11.027359 3.411068 8.806382 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810329 6.134398 8.076452 7.512760 8.386290 33 H 5.731796 4.911022 6.825692 6.150269 7.008169 34 H 7.024729 6.428019 8.244539 7.740884 8.563081 35 H 6.187767 4.660829 7.125641 5.841463 6.979764 36 H 7.661124 6.340356 8.715500 7.574389 8.680354 37 H 6.510387 5.573837 7.606919 6.818103 7.743806 38 H 6.874868 5.163794 7.721996 6.239804 7.448437 39 H 8.704062 6.881565 9.575424 7.946314 9.241482 40 H 11.149968 10.190617 12.375466 11.514686 12.545627 41 H 11.133065 9.363931 12.047895 10.426386 11.729321 42 H 9.279292 8.531046 10.408243 9.744845 10.622456 43 H 2.927584 4.311139 4.259461 5.312234 5.292631 44 H 9.750870 8.196721 10.477774 9.042694 10.155877 45 H 1.085283 3.406921 2.133555 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323034 3.301020 0.000000 34 H 9.926024 2.578046 1.778474 0.000000 35 H 8.219024 3.061664 4.289489 4.727677 0.000000 36 H 9.955265 2.501204 4.743091 4.520064 1.775665 37 H 9.049673 2.483879 4.905979 4.855764 1.774301 38 H 8.613619 4.033235 2.566673 3.473944 3.486924 39 H 10.381231 4.310296 4.507692 4.621313 3.490961 40 H 13.895272 4.521078 6.125993 4.662538 6.452686 41 H 12.859435 5.808493 6.569965 6.159504 5.525942 42 H 11.905616 4.726891 3.641064 2.544243 6.711924 43 H 6.626656 5.172335 4.590761 5.262998 5.934246 44 H 11.147403 6.857701 4.779904 5.184215 7.047459 45 H 4.583086 6.842657 5.943498 7.047661 6.647591 46 H 4.597651 5.563025 4.412808 5.915749 3.817521 47 H 2.673696 8.957244 7.720621 9.090490 8.141752 48 H 2.673387 8.041587 6.636907 8.267031 6.066425 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983400 4.821881 0.000000 39 H 3.133820 4.672209 2.394668 0.000000 40 H 4.961211 6.180789 6.006822 4.954205 0.000000 41 H 4.505155 6.274345 4.731613 2.501101 4.303187 42 H 6.195798 7.016082 4.496713 5.224896 4.234236 43 H 6.849195 5.674902 6.556686 8.261234 9.376032 44 H 7.091668 8.242647 3.647988 4.460071 6.724180 45 H 7.970122 6.712327 7.409596 9.223231 11.207136 46 H 5.513697 4.974473 4.242822 5.854023 9.416246 47 H 9.700402 8.515537 8.757541 10.637821 13.290356 48 H 7.821896 7.237689 6.324703 7.910410 11.839931 41 42 43 44 45 41 H 0.000000 42 H 5.989804 0.000000 43 H 10.432957 7.587129 0.000000 44 H 5.409305 4.166865 9.274845 0.000000 45 H 11.589695 9.337818 2.281271 10.236745 0.000000 46 H 8.334642 7.935603 4.777567 7.400913 4.298872 47 H 13.105054 11.246541 4.716194 11.429284 2.459457 48 H 10.351871 10.136226 6.332073 8.995809 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1774561218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1231972173 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1354. Iteration 1 A*A^-1 deviation from orthogonality is 4.24D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2449. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3358 2802. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001282 -0.000002035 -0.000001392 2 9 0.000000855 -0.000001221 0.000000994 3 9 -0.000000706 0.000000872 0.000002674 4 8 -0.000000409 0.000000921 0.000000533 5 7 0.000000198 -0.000000739 0.000002144 6 7 0.000000142 -0.000000253 -0.000001340 7 7 0.000000237 0.000000528 0.000002869 8 7 0.000000503 -0.000000240 0.000004355 9 7 -0.000000866 0.000001211 -0.000003383 10 6 -0.000000134 0.000000011 0.000000668 11 6 0.000000133 -0.000000071 -0.000000648 12 6 0.000000558 -0.000000777 0.000001158 13 6 -0.000000291 0.000000278 0.000001158 14 6 -0.000000376 0.000000517 -0.000001280 15 6 0.000000527 -0.000000377 -0.000001120 16 6 0.000000221 -0.000000381 0.000001411 17 6 -0.000000887 0.000001108 0.000001410 18 6 0.000000526 -0.000000889 -0.000001927 19 6 0.000000090 -0.000000184 0.000001851 20 6 -0.000001008 0.000001336 0.000002030 21 6 0.000000569 -0.000000949 0.000003165 22 6 0.000001069 -0.000001322 -0.000001864 23 6 -0.000000452 0.000000717 0.000002162 24 6 0.000000287 -0.000000316 -0.000002170 25 6 -0.000000602 -0.000000273 0.000003391 26 6 0.000000624 -0.000000732 -0.000002804 27 6 -0.000000406 0.000000590 -0.000001988 28 6 0.000000221 -0.000000431 -0.000002976 29 6 -0.000000689 0.000000934 -0.000002192 30 6 -0.000000311 0.000000527 -0.000002895 31 6 -0.000000485 0.000000923 -0.000003164 32 1 0.000000516 -0.000000741 -0.000000551 33 1 0.000000531 -0.000000763 0.000000877 34 1 0.000000914 -0.000001403 0.000001103 35 1 -0.000000736 0.000001076 -0.000001303 36 1 -0.000000572 0.000000841 -0.000000874 37 1 -0.000000223 0.000000373 -0.000002083 38 1 -0.000000544 0.000000800 0.000001321 39 1 -0.000001180 0.000001594 0.000001367 40 1 0.000000464 -0.000000690 0.000002011 41 1 -0.000001477 0.000002008 0.000002273 42 1 0.000001000 -0.000001485 0.000003070 43 1 0.000001546 -0.000002060 -0.000002211 44 1 -0.000000573 0.000000737 0.000004236 45 1 0.000001075 -0.000001405 -0.000003041 46 1 -0.000000622 0.000000921 -0.000001447 47 1 0.000000608 -0.000000728 -0.000003558 48 1 -0.000001147 0.000001641 -0.000002024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004355 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000061 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 DE= -4.14D-11 DEPred=-2.31D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 1.01D-04 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00126 0.00241 0.00345 0.00368 0.00638 Eigenvalues --- 0.00730 0.01034 0.01265 0.01424 0.01532 Eigenvalues --- 0.01812 0.01890 0.01918 0.02044 0.02059 Eigenvalues --- 0.02122 0.02129 0.02164 0.02166 0.02168 Eigenvalues --- 0.02180 0.02197 0.02201 0.02203 0.02223 Eigenvalues --- 0.02239 0.02245 0.02256 0.02267 0.02434 Eigenvalues --- 0.02482 0.02514 0.02804 0.03309 0.04075 Eigenvalues --- 0.04925 0.05200 0.05366 0.05616 0.05645 Eigenvalues --- 0.05686 0.05881 0.06311 0.06701 0.06733 Eigenvalues --- 0.07887 0.08421 0.08570 0.09162 0.12776 Eigenvalues --- 0.14584 0.15432 0.15875 0.15945 0.15994 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16010 Eigenvalues --- 0.16040 0.16098 0.16258 0.16377 0.17153 Eigenvalues --- 0.17609 0.19379 0.20488 0.21848 0.22157 Eigenvalues --- 0.22622 0.22800 0.23284 0.23964 0.24079 Eigenvalues --- 0.24467 0.24660 0.24957 0.24993 0.25032 Eigenvalues --- 0.25305 0.25722 0.25885 0.26440 0.27598 Eigenvalues --- 0.28103 0.28678 0.30158 0.31738 0.32158 Eigenvalues --- 0.33097 0.33653 0.34282 0.34452 0.34463 Eigenvalues --- 0.34594 0.34641 0.34880 0.35324 0.35350 Eigenvalues --- 0.35364 0.35412 0.35439 0.35510 0.35555 Eigenvalues --- 0.35583 0.35901 0.35959 0.36168 0.36301 Eigenvalues --- 0.37128 0.41039 0.41587 0.42322 0.42630 Eigenvalues --- 0.43141 0.44561 0.44847 0.45464 0.46326 Eigenvalues --- 0.46532 0.46758 0.47215 0.47429 0.47687 Eigenvalues --- 0.49006 0.49626 0.49668 0.50814 0.52120 Eigenvalues --- 0.52856 0.53823 0.55928 0.56247 0.61320 Eigenvalues --- 0.65530 0.66747 1.26272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-8.90538220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48836 0.51164 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 -0.00000 0.00000 0.00000 3.30548 R2 3.23621 0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 -0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 -0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 -0.00000 0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 -0.00000 0.00000 0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 0.00000 0.00000 2.50222 R14 2.55796 0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 0.00000 -0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 -0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 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-0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 -0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.545035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632916 2.627160 2 9 0 -3.562644 -1.018300 1.751370 3 9 0 -6.953614 -0.906258 -1.480893 4 8 0 -0.769908 0.275714 -1.203488 5 7 0 -2.138941 1.986192 0.764082 6 7 0 1.556364 -1.068367 0.257616 7 7 0 -1.855386 2.696719 -0.349250 8 7 0 -3.726558 3.486153 0.631558 9 7 0 8.613724 0.927757 -1.745962 10 6 0 -1.497854 -0.216108 -0.101700 11 6 0 -0.873060 -1.582476 0.305144 12 6 0 -1.381967 0.793746 1.068181 13 6 0 -2.971751 -0.418647 -0.466331 14 6 0 -0.802271 -2.536186 -0.888777 15 6 0 0.489348 -1.405872 0.914313 16 6 0 -3.934342 -0.803528 0.467698 17 6 0 -3.417779 -0.208111 -1.772176 18 6 0 2.655958 -0.964149 1.077936 19 6 0 -5.274487 -0.974049 0.158759 20 6 0 -4.752329 -0.368043 -2.134226 21 6 0 -3.261084 2.458885 1.325345 22 6 0 2.411910 -1.233582 2.402323 23 6 0 -5.660338 -0.748620 -1.156075 24 6 0 3.943102 -0.572114 0.491570 25 6 0 -2.836267 3.584667 -0.383307 26 6 0 5.139614 -0.645030 1.221758 27 6 0 3.982979 -0.109300 -0.832953 28 6 0 6.342531 -0.258818 0.652485 29 6 0 5.180512 0.278071 -1.414077 30 6 0 6.367937 0.206269 -0.671331 31 6 0 7.605673 0.603738 -1.263614 32 1 0 -1.531020 -2.008842 1.069244 33 1 0 -0.331477 1.063786 1.198735 34 1 0 -1.765590 0.383494 2.000917 35 1 0 -0.133808 -2.135197 -1.652083 36 1 0 -1.794021 -2.674813 -1.327282 37 1 0 -0.424454 -3.511204 -0.570291 38 1 0 -0.985482 1.225357 -1.277953 39 1 0 -2.686373 0.083320 -2.517774 40 1 0 -5.988713 -1.269655 0.918525 41 1 0 -5.088768 -0.202656 -3.151982 42 1 0 -3.687194 2.036014 2.224051 43 1 0 3.095208 -1.209225 3.239882 44 1 0 -2.900730 4.328103 -1.165722 45 1 0 5.137243 -1.017421 2.241150 46 1 0 3.057533 -0.055983 -1.396260 47 1 0 7.264158 -0.319559 1.222254 48 1 0 5.204175 0.637861 -2.437771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545655 4.266736 6.301764 0.000000 5 N 4.998352 3.468233 6.048740 2.944711 0.000000 6 N 2.562172 5.332734 8.687256 3.058255 4.821008 7 N 5.869805 4.596597 6.344603 2.787338 1.350837 8 N 7.094575 4.644454 5.845478 4.734564 2.188144 9 N 9.345231 12.817270 15.677240 9.421888 11.092358 10 C 3.815787 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105435 6.373409 2.395722 3.814246 12 C 3.593746 2.916438 6.358540 2.409036 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952739 4.110232 6.391109 2.829641 4.997052 15 C 1.749184 4.155661 7.834814 2.983042 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330743 17 C 6.233251 3.618393 3.615851 2.751130 3.589289 18 C 2.536736 6.255194 9.944587 4.298687 5.638623 19 C 6.554718 2.338541 2.347876 4.869174 4.354434 20 C 7.394372 4.115342 2.358425 4.140094 4.557676 21 C 5.884000 3.516142 5.730090 4.167396 1.340768 22 C 1.712529 6.013766 10.143941 5.040220 5.810424 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623805 11.078839 5.079813 6.603820 25 C 7.016584 5.125600 6.190771 3.986441 2.087555 26 C 4.702765 8.726346 12.394302 6.453839 7.753075 27 C 4.966844 8.027543 10.984718 4.782831 6.664797 28 C 6.077139 9.994842 13.481764 7.370017 8.774275 29 C 6.285550 9.388472 12.191969 5.954146 7.825372 30 C 6.759511 10.294926 13.392416 7.157992 8.808832 31 C 8.184059 11.681286 14.638993 8.382217 10.048892 32 H 2.797431 2.360924 6.092898 3.311163 4.052529 33 H 3.241595 3.883417 7.410410 2.565923 2.075255 34 H 3.293324 2.292751 6.379816 3.357263 2.058590 35 H 4.400726 4.958615 6.931763 2.533447 5.181145 36 H 4.822403 3.917928 5.456444 3.125659 5.120326 37 H 3.893449 4.631729 7.088361 3.855000 5.911124 38 H 5.145168 4.566460 6.340628 0.976646 2.465612 39 H 6.426972 4.495221 4.501525 2.331780 3.832908 40 H 6.972900 2.577328 2.611570 5.841835 5.044317 41 H 8.347078 5.199730 2.601008 4.762144 5.369180 42 H 5.780781 3.093182 5.749180 4.832932 2.128633 43 H 2.449400 6.824890 11.106589 6.073525 6.613365 44 H 7.958273 6.126303 6.627498 4.578612 3.128740 45 H 4.435313 8.713662 12.651275 6.959321 8.009137 46 H 4.893346 7.393266 10.047547 3.846621 5.986727 47 H 6.780769 10.862221 14.484345 8.413369 9.692506 48 H 7.109452 9.856414 12.292752 6.110996 8.123498 6 7 8 9 10 6 N 0.000000 7 N 5.117050 0.000000 8 N 6.985181 2.255322 0.000000 9 N 7.602970 10.708982 12.824997 0.000000 10 C 3.191192 2.945109 4.383096 10.308056 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556551 12 C 3.571872 2.419616 3.596777 10.385143 1.549792 13 C 4.631422 3.311418 4.125841 11.733435 1.531781 14 C 3.005307 5.365019 6.865234 10.069490 2.546780 15 C 1.297568 4.891383 6.464189 8.861623 2.529189 16 C 5.501102 4.152251 4.297836 12.858911 2.570165 17 C 5.440790 3.592190 4.418243 12.085030 2.544930 18 C 1.375824 5.982561 7.793648 6.859204 4.382380 19 C 6.832218 5.042109 4.744789 14.146633 3.860735 20 C 6.783139 4.579431 4.853514 13.434330 3.840033 21 C 6.065423 2.199277 1.324117 12.360758 3.507281 22 C 2.314956 6.420921 7.943066 7.768021 4.753066 23 C 7.360812 5.196055 4.986827 14.384263 4.326840 24 C 2.448983 6.709300 8.678296 5.391741 5.484771 25 C 6.430919 1.323533 1.353615 11.832933 4.039374 26 C 3.734764 7.909828 9.799185 4.832231 6.781703 27 C 2.828005 6.495708 8.631862 4.832480 5.530432 28 C 4.870183 8.771803 10.742989 3.509818 7.876691 29 C 4.212113 7.515822 9.685676 3.509869 6.824011 30 C 5.063484 8.598204 10.693643 2.592090 7.897693 31 C 6.457880 9.732845 11.845651 1.163535 9.213924 32 H 3.327939 4.925408 5.933543 10.929997 2.141520 33 H 2.999287 2.717541 4.209053 9.418405 2.165570 34 H 4.022733 3.298842 3.917529 11.048325 2.202772 35 H 2.764374 5.292317 7.051415 9.268755 2.819080 36 H 4.039512 5.460189 6.747537 11.021568 2.763150 37 H 3.252158 6.374538 7.830156 10.137812 3.497060 38 H 3.752349 1.945284 4.033724 9.615214 1.929745 39 H 5.199038 3.496125 4.751795 11.357858 2.709179 40 H 7.576643 5.867177 5.274221 15.005308 4.724261 41 H 7.518817 5.168795 5.456932 13.820746 4.711589 42 H 6.403042 3.227062 2.154179 12.973119 3.908245 43 H 3.358837 7.255801 8.682536 7.738174 5.766166 44 H 7.142372 2.102567 2.149672 12.020053 4.873403 45 H 4.093860 8.330778 10.071739 5.636195 7.082059 46 H 2.452292 5.728034 7.917239 5.653431 4.738468 47 H 5.836963 9.733120 11.645952 3.491049 8.862077 48 H 4.845911 7.644490 9.863648 3.491083 7.148685 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892027 3.854867 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827792 4.486794 17 C 3.560861 3.635364 1.395886 3.611261 4.890552 18 C 3.665174 4.403990 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851631 5.829162 20 C 4.740686 4.792129 2.440265 4.674927 6.151899 21 C 4.803756 2.523866 3.402059 5.991563 5.401022 22 C 3.912916 4.503720 6.154437 4.781116 2.437232 23 C 5.074299 5.062673 2.795197 5.183401 6.522049 24 C 4.924530 5.527605 6.982573 5.318036 3.578027 25 C 5.570235 3.465695 4.006467 6.469736 6.135880 26 C 6.153961 6.680171 8.288253 6.583071 4.722115 27 C 5.200637 5.763025 6.971255 5.365773 4.115762 28 C 7.344213 7.806957 9.382599 7.655723 5.970263 29 C 6.562247 7.035173 8.236689 6.632471 5.501280 30 C 7.522310 7.964424 9.362816 7.679859 6.298498 31 C 8.895473 9.287144 10.656587 8.982936 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617988 34 H 2.745414 1.088793 2.861043 4.219342 3.076896 35 H 2.163962 4.187654 3.522282 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225331 2.418229 2.703100 3.786057 3.728876 39 H 3.745911 3.881398 2.131158 3.614593 4.907354 40 H 5.161783 5.049963 3.426966 5.636455 6.479495 41 H 5.623862 5.704644 3.426534 5.379732 7.006987 42 H 4.969409 2.862400 3.711519 6.238388 5.568258 43 H 4.949662 5.364073 7.153253 5.830694 3.498206 44 H 6.419489 4.448443 4.798524 7.183223 6.978370 45 H 6.339648 6.867043 8.569992 6.883379 4.849156 46 H 4.546924 5.148269 6.111348 4.615955 3.708979 47 H 8.285551 8.718868 10.374728 8.627697 6.868256 48 H 7.027536 7.462793 8.476353 6.967880 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620441 6.751667 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439793 4.090484 6.840304 4.147258 4.709985 22 C 6.648505 7.243156 1.373373 8.011344 8.523834 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880878 7.709709 1.467739 9.232349 9.085536 25 C 4.602851 4.080721 7.279526 5.198138 4.728734 26 C 9.106613 9.076537 2.508201 10.473382 10.449397 27 C 8.053423 7.460773 2.478558 9.350507 8.835490 28 C 10.292958 10.057098 3.777476 11.649483 11.440001 29 C 9.369712 8.619467 3.758539 10.646531 9.979851 30 C 10.414126 9.856156 4.267155 11.731507 11.230771 31 C 11.753713 11.065000 5.695683 13.054159 12.426687 32 H 2.755103 3.856962 4.315350 3.989151 4.830245 33 H 4.123337 4.468702 3.612738 5.446804 5.718627 34 H 2.909169 4.161244 4.713610 4.189132 5.156047 35 H 4.550919 3.809534 4.075188 5.572611 4.968504 36 H 3.362236 2.986493 5.339827 4.149043 3.837178 37 H 4.552828 4.616811 4.323549 5.521910 5.572778 38 H 3.982392 2.866210 4.858418 5.029622 4.178668 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651536 1.083857 3.414797 41 H 3.846535 2.167049 8.857362 3.404489 1.084607 42 H 3.347963 4.591134 7.109861 3.980629 5.090047 43 H 7.567309 8.279007 2.219687 8.921907 9.548427 44 H 5.483617 4.605688 7.994918 5.958338 5.140059 45 H 9.245784 9.484206 2.740927 10.618020 10.833708 46 H 7.274578 6.487999 2.666022 8.525462 7.850855 47 H 11.234321 11.094269 4.655302 12.600674 12.476549 48 H 9.697002 8.688889 4.628180 10.915246 10.011791 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711895 8.835076 0.000000 24 C 7.860180 2.536349 9.745355 0.000000 25 C 2.089820 7.649746 5.229716 8.000255 0.000000 26 C 8.956380 3.029934 11.059104 1.403614 9.169583 27 C 7.983125 3.768193 9.669886 1.403619 7.768507 28 C 10.003404 4.411563 12.148237 2.425141 10.004779 29 C 9.138979 4.951279 10.892414 2.426003 8.732973 30 C 10.088560 5.212550 12.075851 2.799651 9.808869 31 C 11.323899 6.617403 13.335197 4.228206 10.894723 32 H 4.797843 4.233772 4.857104 5.688929 5.924603 33 H 3.247296 3.775274 6.101369 4.631228 3.889945 34 H 2.645779 4.497507 5.139780 5.981678 4.132600 35 H 6.304802 4.871530 5.719366 4.864121 6.452126 36 H 5.961842 5.803184 4.322954 6.375276 6.415486 37 H 6.876181 4.697761 5.948906 5.370414 7.496879 38 H 3.671119 5.579702 5.075994 5.536519 3.129240 39 H 4.554467 7.206530 3.375028 7.309971 4.103395 40 H 4.637615 8.530734 2.164087 9.965431 5.932716 41 H 5.520026 9.390063 2.146722 9.746109 5.204146 42 H 1.080769 6.922507 4.803409 8.247741 3.149717 43 H 7.584388 1.081201 9.807965 2.945853 8.443418 44 H 3.135163 8.478646 5.778291 8.578857 1.081215 45 H 9.135387 2.738639 11.322594 2.164555 9.573079 46 H 7.325068 4.028995 8.748641 2.148144 7.001235 47 H 10.886280 5.076644 13.148503 3.409853 10.947118 48 H 9.441281 5.892840 11.027362 3.411068 8.806430 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134396 8.076453 7.512757 8.386290 33 H 5.731790 4.911051 6.825691 6.150298 7.008183 34 H 7.024727 6.428041 8.244542 7.740906 8.563094 35 H 6.187774 4.660813 7.125645 5.841448 6.979759 36 H 7.661130 6.340343 8.715503 7.574376 8.680349 37 H 6.510396 5.573815 7.606924 6.818081 7.743797 38 H 6.874860 5.163810 7.721991 6.239820 7.448442 39 H 8.704060 6.881569 9.575422 7.946317 9.241482 40 H 11.149968 10.190621 12.375466 11.514690 12.545629 41 H 11.133064 9.363932 12.047894 10.426386 11.729320 42 H 9.279285 8.531072 10.408240 9.744873 10.622470 43 H 2.927582 4.311143 4.259460 5.312238 5.292633 44 H 9.750859 8.196752 10.477768 9.042727 10.155891 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323050 3.301018 0.000000 34 H 9.926038 2.578044 1.778475 0.000000 35 H 8.219017 3.061664 4.289491 4.727677 0.000000 36 H 9.955260 2.501204 4.743092 4.520062 1.775665 37 H 9.049662 2.483879 4.905980 4.855763 1.774301 38 H 8.613626 4.033235 2.566673 3.473944 3.486925 39 H 10.381231 4.310299 4.507692 4.621311 3.490963 40 H 13.895275 4.521077 6.125993 4.662536 6.452682 41 H 12.859434 5.808496 6.569965 6.159501 5.525943 42 H 11.905631 4.726894 3.641062 2.544243 6.711927 43 H 6.626658 5.172335 4.590755 5.262998 5.934248 44 H 11.147420 6.857700 4.779905 5.184215 7.047457 45 H 4.583085 6.842661 5.943479 7.047650 6.647606 46 H 4.597651 5.563020 4.412853 5.915781 3.817492 47 H 2.673696 8.957246 7.720613 9.090486 8.141760 48 H 2.673387 8.041583 6.636945 8.267060 6.066402 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983402 4.821882 0.000000 39 H 3.133826 4.672213 2.394668 0.000000 40 H 4.961206 6.180785 6.006823 4.954205 0.000000 41 H 4.505159 6.274348 4.731614 2.501101 4.303187 42 H 6.195801 7.016085 4.496714 5.224898 4.234245 43 H 6.849196 5.674905 6.556679 8.261232 9.376032 44 H 7.091667 8.242646 3.647987 4.460064 6.724182 45 H 7.970136 6.712349 7.409580 9.223228 11.207134 46 H 5.513675 4.974436 4.242853 5.854029 9.416253 47 H 9.700410 8.515549 8.757531 10.637818 13.290355 48 H 7.821876 7.237658 6.324728 7.910415 11.839937 41 42 43 44 45 41 H 0.000000 42 H 5.989806 0.000000 43 H 10.432956 7.587125 0.000000 44 H 5.409299 4.166865 9.274839 0.000000 45 H 11.589694 9.337796 2.281263 10.236719 0.000000 46 H 8.334645 7.935644 4.777572 7.400964 4.298872 47 H 13.105052 11.246529 4.716192 11.429267 2.459457 48 H 10.351872 10.136265 6.332078 8.995860 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772231817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1229642930 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2985 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1538 434. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001279 -0.000001800 -0.000001452 2 9 0.000000825 -0.000001200 0.000001003 3 9 -0.000000702 0.000000881 0.000002677 4 8 -0.000000552 0.000000807 0.000000516 5 7 0.000000353 -0.000000579 0.000002304 6 7 0.000000115 -0.000000219 -0.000001401 7 7 -0.000000068 0.000000227 0.000002804 8 7 0.000000327 -0.000000317 0.000004054 9 7 -0.000000831 0.000001227 -0.000003391 10 6 -0.000000062 0.000000020 0.000000647 11 6 0.000000199 -0.000000197 -0.000000573 12 6 0.000000475 -0.000000666 0.000001176 13 6 -0.000000233 0.000000241 0.000001141 14 6 -0.000000391 0.000000550 -0.000001264 15 6 0.000000354 -0.000000564 -0.000001096 16 6 0.000000250 -0.000000378 0.000001358 17 6 -0.000000836 0.000001117 0.000001474 18 6 0.000000652 -0.000000729 -0.000001737 19 6 0.000000101 -0.000000172 0.000001865 20 6 -0.000000999 0.000001337 0.000002009 21 6 0.000000680 -0.000001026 0.000003123 22 6 0.000001122 -0.000001503 -0.000001950 23 6 -0.000000482 0.000000691 0.000002182 24 6 0.000000200 -0.000000301 -0.000002231 25 6 -0.000000390 0.000000103 0.000003665 26 6 0.000000597 -0.000000765 -0.000002797 27 6 -0.000000385 0.000000584 -0.000001930 28 6 0.000000309 -0.000000439 -0.000002975 29 6 -0.000000778 0.000000969 -0.000002233 30 6 -0.000000358 0.000000491 -0.000002816 31 6 -0.000000437 0.000000940 -0.000003199 32 1 0.000000548 -0.000000742 -0.000000598 33 1 0.000000527 -0.000000789 0.000000877 34 1 0.000000948 -0.000001350 0.000001095 35 1 -0.000000729 0.000001076 -0.000001326 36 1 -0.000000575 0.000000840 -0.000000883 37 1 -0.000000220 0.000000365 -0.000002085 38 1 -0.000000558 0.000000801 0.000001294 39 1 -0.000001158 0.000001605 0.000001352 40 1 0.000000456 -0.000000685 0.000002005 41 1 -0.000001473 0.000002003 0.000002269 42 1 0.000000997 -0.000001501 0.000003117 43 1 0.000001546 -0.000002095 -0.000002234 44 1 -0.000000573 0.000000711 0.000004240 45 1 0.000001077 -0.000001438 -0.000003046 46 1 -0.000000619 0.000000949 -0.000001436 47 1 0.000000606 -0.000000745 -0.000003582 48 1 -0.000001133 0.000001665 -0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004240 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000029 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 25 DE= 5.00D-12 DEPred=-1.55D-11 R=-3.24D-01 Trust test=-3.24D-01 RLast= 5.45D-05 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00151 0.00271 0.00322 0.00367 0.00629 Eigenvalues --- 0.00733 0.01032 0.01260 0.01428 0.01531 Eigenvalues --- 0.01812 0.01892 0.01916 0.02044 0.02059 Eigenvalues --- 0.02122 0.02129 0.02162 0.02166 0.02168 Eigenvalues --- 0.02180 0.02197 0.02201 0.02203 0.02222 Eigenvalues --- 0.02241 0.02245 0.02256 0.02268 0.02433 Eigenvalues --- 0.02482 0.02514 0.02770 0.03248 0.04063 Eigenvalues --- 0.04924 0.05162 0.05373 0.05617 0.05641 Eigenvalues --- 0.05684 0.05894 0.06281 0.06697 0.06741 Eigenvalues --- 0.07878 0.08443 0.08535 0.09151 0.12761 Eigenvalues --- 0.14275 0.15391 0.15763 0.15949 0.15994 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16047 0.16097 0.16224 0.16358 0.17171 Eigenvalues --- 0.17570 0.19387 0.20506 0.21781 0.22157 Eigenvalues --- 0.22577 0.22804 0.23165 0.23936 0.24080 Eigenvalues --- 0.24385 0.24688 0.24966 0.24993 0.25031 Eigenvalues --- 0.25310 0.25726 0.25865 0.26476 0.27546 Eigenvalues --- 0.28109 0.28707 0.30155 0.31733 0.32121 Eigenvalues --- 0.33115 0.33669 0.34277 0.34451 0.34452 Eigenvalues --- 0.34547 0.34645 0.34891 0.35227 0.35347 Eigenvalues --- 0.35352 0.35419 0.35445 0.35510 0.35549 Eigenvalues --- 0.35587 0.35896 0.35958 0.36132 0.36302 Eigenvalues --- 0.37048 0.40849 0.41572 0.42300 0.42341 Eigenvalues --- 0.43076 0.44545 0.44847 0.45421 0.46331 Eigenvalues --- 0.46533 0.46619 0.47223 0.47427 0.47649 Eigenvalues --- 0.48991 0.49596 0.49656 0.50256 0.52083 Eigenvalues --- 0.52821 0.53748 0.55824 0.56264 0.61296 Eigenvalues --- 0.65391 0.66841 1.26145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.10016225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51129408D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 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2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 0.00000 0.00000 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1.06832 -0.00000 0.00000 -0.00000 -0.00000 1.06832 D12 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D13 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 D14 -2.25603 -0.00000 0.00000 -0.00000 -0.00000 -2.25603 D15 -0.18820 0.00000 0.00000 -0.00000 -0.00000 -0.18820 D16 -0.02038 0.00000 0.00000 0.00000 0.00000 -0.02038 D17 3.12989 0.00000 0.00000 0.00000 0.00000 3.12989 D18 -2.99385 0.00000 0.00000 0.00000 0.00000 -2.99384 D19 0.15642 0.00000 0.00000 0.00000 0.00000 0.15642 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.12690 0.00000 0.00000 0.00000 0.00000 3.12690 D22 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D23 -3.12778 0.00000 0.00000 0.00000 0.00000 -3.12778 D24 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D25 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D26 0.01768 0.00000 0.00000 0.00000 0.00000 0.01768 D27 -3.13304 0.00000 0.00000 0.00000 0.00000 -3.13304 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.93661 0.00000 0.00000 0.00000 0.00000 -0.93661 D31 1.22120 -0.00000 0.00000 0.00000 0.00000 1.22120 D32 -3.01189 0.00000 0.00000 0.00000 0.00000 -3.01189 D33 -3.00727 0.00000 0.00000 0.00000 0.00000 -3.00727 D34 -0.84946 -0.00000 0.00000 0.00000 0.00000 -0.84946 D35 1.20064 0.00000 0.00000 0.00000 0.00000 1.20064 D36 1.16884 0.00000 0.00000 0.00000 0.00000 1.16884 D37 -2.95654 -0.00000 0.00000 0.00000 0.00000 -2.95653 D38 -0.90643 0.00000 0.00000 0.00000 0.00000 -0.90643 D39 1.23629 -0.00000 0.00000 -0.00000 -0.00000 1.23629 D40 -0.84481 0.00000 0.00000 -0.00000 -0.00000 -0.84481 D41 -2.95508 0.00000 0.00000 -0.00000 -0.00000 -2.95508 D42 -2.98969 -0.00000 0.00000 -0.00000 -0.00000 -2.98970 D43 1.21239 0.00000 0.00000 -0.00000 -0.00000 1.21239 D44 -0.89788 -0.00000 0.00000 -0.00000 -0.00000 -0.89788 D45 -0.88608 -0.00000 0.00000 -0.00000 -0.00000 -0.88608 D46 -2.96718 -0.00000 0.00000 -0.00000 -0.00000 -2.96718 D47 1.20573 -0.00000 0.00000 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0.00001 0.00001 -2.23766 D66 0.91503 -0.00000 0.00000 0.00000 0.00000 0.91504 D67 -0.15531 0.00000 0.00000 0.00001 0.00001 -0.15530 D68 2.99739 -0.00000 0.00000 0.00000 0.00000 2.99739 D69 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D70 3.12620 -0.00000 0.00000 0.00000 0.00000 3.12620 D71 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D73 -3.12841 -0.00000 0.00000 -0.00000 -0.00000 -3.12841 D74 0.01975 0.00000 0.00000 -0.00000 -0.00000 0.01975 D75 0.00249 0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13253 0.00000 0.00000 0.00000 0.00000 -3.13253 D77 3.13663 -0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D80 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D81 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D82 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13572 -0.00000 0.00000 -0.00000 -0.00000 3.13572 D84 -0.00595 -0.00000 0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12642 D87 3.13051 0.00000 0.00000 -0.00000 -0.00000 3.13051 D88 0.00113 0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96778 0.00000 0.00000 0.00003 0.00003 -2.96775 D90 0.17585 0.00000 0.00000 0.00003 0.00003 0.17588 D91 0.18837 0.00000 0.00000 0.00003 0.00003 0.18840 D92 -2.95119 0.00000 0.00000 0.00003 0.00003 -2.95115 D93 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13173 -0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02244 0.00000 0.00000 0.00000 0.00000 0.02244 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.410518D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632921 2.627162 2 9 0 -3.562642 -1.018294 1.751375 3 9 0 -6.953616 -0.906261 -1.480883 4 8 0 -0.769908 0.275705 -1.203493 5 7 0 -2.138936 1.986195 0.764071 6 7 0 1.556363 -1.068368 0.257619 7 7 0 -1.855378 2.696716 -0.349264 8 7 0 -3.726550 3.486158 0.631538 9 7 0 8.613719 0.927774 -1.745954 10 6 0 -1.497854 -0.216110 -0.101701 11 6 0 -0.873061 -1.582478 0.305148 12 6 0 -1.381964 0.793749 1.068175 13 6 0 -2.971752 -0.418650 -0.466329 14 6 0 -0.802274 -2.536192 -0.888770 15 6 0 0.489347 -1.405874 0.914316 16 6 0 -3.934341 -0.803527 0.467703 17 6 0 -3.417782 -0.208119 -1.772175 18 6 0 2.655957 -0.964151 1.077938 19 6 0 -5.274487 -0.974047 0.158767 20 6 0 -4.752333 -0.368051 -2.134221 21 6 0 -3.261078 2.458892 1.325330 22 6 0 2.411910 -1.233585 2.402325 23 6 0 -5.660340 -0.748624 -1.156068 24 6 0 3.943100 -0.572114 0.491572 25 6 0 -2.836259 3.584665 -0.383327 26 6 0 5.139618 -0.645066 1.221748 27 6 0 3.982972 -0.109261 -0.832937 28 6 0 6.342535 -0.258850 0.652476 29 6 0 5.180503 0.278115 -1.414060 30 6 0 6.367934 0.206278 -0.671326 31 6 0 7.605669 0.603752 -1.263608 32 1 0 -1.531022 -2.008841 1.069249 33 1 0 -0.331473 1.063787 1.198727 34 1 0 -1.765587 0.383502 2.000913 35 1 0 -0.133811 -2.135207 -1.652078 36 1 0 -1.794024 -2.674820 -1.327274 37 1 0 -0.424457 -3.511209 -0.570281 38 1 0 -0.985479 1.225349 -1.277960 39 1 0 -2.686376 0.083309 -2.517775 40 1 0 -5.988712 -1.269649 0.918535 41 1 0 -5.088773 -0.202667 -3.151978 42 1 0 -3.687189 2.036026 2.224038 43 1 0 3.095210 -1.209226 3.239883 44 1 0 -2.900720 4.328097 -1.165746 45 1 0 5.137251 -1.017489 2.241127 46 1 0 3.057521 -0.055917 -1.396235 47 1 0 7.264165 -0.319618 1.222234 48 1 0 5.204162 0.637935 -2.437744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545660 4.266736 6.301764 0.000000 5 N 4.998360 3.468236 6.048741 2.944710 0.000000 6 N 2.562172 5.332731 8.687256 3.058254 4.821004 7 N 5.869812 4.596600 6.344607 2.787337 1.350837 8 N 7.094584 4.644458 5.845480 4.734562 2.188144 9 N 9.345230 12.817264 15.677241 9.421885 11.092343 10 C 3.815791 2.888033 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373408 2.395722 3.814246 12 C 3.593753 2.916439 6.358541 2.409036 1.444788 13 C 4.998384 2.372116 4.137913 2.423563 2.826791 14 C 3.952736 4.110232 6.391110 2.829640 4.997052 15 C 1.749184 4.155659 7.834813 2.983044 4.293783 16 C 5.235004 1.353551 3.594936 3.737816 3.330745 17 C 6.233254 3.618393 3.615851 2.751130 3.589289 18 C 2.536736 6.255191 9.944587 4.298689 5.638621 19 C 6.554718 2.338541 2.347876 4.869175 4.354436 20 C 7.394373 4.115342 2.358425 4.140094 4.557676 21 C 5.884009 3.516145 5.730090 4.167395 1.340768 22 C 1.712529 6.013764 10.143941 5.040223 5.810427 23 C 7.505943 3.595314 1.342728 4.996781 4.854529 24 C 3.975736 7.623801 11.078839 5.079812 6.603814 25 C 7.016591 5.125604 6.190774 3.986438 2.087555 26 C 4.702765 8.726347 12.394303 6.453845 7.753086 27 C 4.966842 8.027533 10.984717 4.782821 6.664767 28 C 6.077139 9.994841 13.481765 7.370022 8.774282 29 C 6.285549 9.388463 12.191968 5.954137 7.825342 30 C 6.759510 10.294920 13.392417 7.157990 8.808819 31 C 8.184058 11.681281 14.638994 8.382215 10.048878 32 H 2.797431 2.360923 6.092896 3.311163 4.052530 33 H 3.241603 3.883417 7.410410 2.565923 2.075255 34 H 3.293331 2.292751 6.379815 3.357263 2.058590 35 H 4.400724 4.958615 6.931765 2.533445 5.181143 36 H 4.822400 3.917929 5.456445 3.125657 5.120326 37 H 3.893444 4.631729 7.088362 3.854999 5.911124 38 H 5.145173 4.566462 6.340631 0.976646 2.465611 39 H 6.426975 4.495221 4.501525 2.331781 3.832907 40 H 6.972899 2.577328 2.611570 5.841835 5.044320 41 H 8.347080 5.199730 2.601008 4.762145 5.369180 42 H 5.780790 3.093185 5.749177 4.832931 2.128633 43 H 2.449400 6.824888 11.106589 6.073528 6.613368 44 H 7.958280 6.126307 6.627503 4.578609 3.128740 45 H 4.435314 8.713667 12.651277 6.959331 8.009164 46 H 4.893345 7.393252 10.047543 3.846601 5.986678 47 H 6.780769 10.862223 14.484347 8.413377 9.692523 48 H 7.109451 9.856402 12.292750 6.110982 8.123454 6 7 8 9 10 6 N 0.000000 7 N 5.117044 0.000000 8 N 6.985176 2.255322 0.000000 9 N 7.602971 10.708963 12.824977 0.000000 10 C 3.191190 2.945109 4.383095 10.308053 0.000000 11 C 2.483680 4.438998 5.825805 10.025337 1.556552 12 C 3.571869 2.419615 3.596777 10.385132 1.549792 13 C 4.631421 3.311420 4.125841 11.733433 1.531781 14 C 3.005309 5.365018 6.865233 10.069496 2.546780 15 C 1.297568 4.891382 6.464188 8.861623 2.529189 16 C 5.501101 4.152255 4.297839 12.858907 2.570165 17 C 5.440791 3.592192 4.418241 12.085030 2.544930 18 C 1.375824 5.982558 7.793646 6.859204 4.382380 19 C 6.832217 5.042114 4.744793 14.146631 3.860735 20 C 6.783140 4.579434 4.853513 13.434331 3.840033 21 C 6.065419 2.199277 1.324118 12.360741 3.507281 22 C 2.314956 6.420923 7.943069 7.768020 4.753068 23 C 7.360811 5.196060 4.986829 14.384263 4.326840 24 C 2.448983 6.709292 8.678289 5.391741 5.484769 25 C 6.430913 1.323533 1.353615 11.832912 4.039373 26 C 3.734762 7.909839 9.799198 4.832231 6.781707 27 C 2.828008 6.495673 8.631828 4.832480 5.530422 28 C 4.870182 8.771809 10.742997 3.509818 7.876694 29 C 4.212116 7.515787 9.685639 3.509869 6.824002 30 C 5.063485 8.598190 10.693628 2.592090 7.897690 31 C 6.457880 9.732828 11.845633 1.163535 9.213921 32 H 3.327939 4.925409 5.933544 10.929998 2.141520 33 H 2.999282 2.717539 4.209053 9.418393 2.165570 34 H 4.022729 3.298841 3.917530 11.048314 2.202772 35 H 2.764376 5.292315 7.051412 9.268762 2.819080 36 H 4.039513 5.460189 6.747537 11.021574 2.763150 37 H 3.252160 6.374537 7.830156 10.137821 3.497059 38 H 3.752345 1.945282 4.033722 9.615205 1.929745 39 H 5.199039 3.496126 4.751791 11.357860 2.709179 40 H 7.576641 5.867182 5.274225 15.005305 4.724260 41 H 7.518818 5.168798 5.456930 13.820749 4.711589 42 H 6.403039 3.227062 2.154179 12.973103 3.908244 43 H 3.358837 7.255803 8.682540 7.738171 5.766168 44 H 7.142366 2.102567 2.149672 12.020031 4.873402 45 H 4.093855 8.330805 10.071771 5.636195 7.082067 46 H 2.452298 5.727977 7.917183 5.653431 4.738452 47 H 5.836961 9.733137 11.645972 3.491050 8.862082 48 H 4.845914 7.644438 9.863594 3.491083 7.148671 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520749 2.520325 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892027 3.854867 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827792 4.486792 17 C 3.560862 3.635364 1.395886 3.611262 4.890553 18 C 3.665174 4.403989 5.861181 4.277687 2.217225 19 C 4.445691 4.370796 2.449857 4.851631 5.829161 20 C 4.740686 4.792129 2.440265 4.674928 6.151899 21 C 4.803756 2.523866 3.402058 5.991563 5.401022 22 C 3.912916 4.503723 6.154439 4.781115 2.437232 23 C 5.074298 5.062674 2.795197 5.183402 6.522049 24 C 4.924530 5.527600 6.982572 5.318037 3.578027 25 C 5.570234 3.465695 4.006467 6.469734 6.135879 26 C 6.153958 6.680180 8.288256 6.583063 4.722114 27 C 5.200640 5.763002 6.971248 5.365788 4.115763 28 C 7.344212 7.806962 9.382601 7.655718 5.970262 29 C 6.562250 7.035151 8.236683 6.632486 5.501281 30 C 7.522311 7.964415 9.362815 7.679863 6.298498 31 C 8.895474 9.287134 10.656585 8.982942 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187976 2.617988 34 H 2.745414 1.088793 2.861043 4.219342 3.076896 35 H 2.163962 4.187653 3.522283 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165093 4.704681 4.007922 1.093087 2.733406 38 H 3.225331 2.418228 2.703102 3.786056 3.728876 39 H 3.745911 3.881398 2.131158 3.614594 4.907355 40 H 5.161782 5.049963 3.426966 5.636455 6.479493 41 H 5.623862 5.704644 3.426534 5.379733 7.006988 42 H 4.969409 2.862400 3.711517 6.238388 5.568259 43 H 4.949662 5.364076 7.153254 5.830693 3.498206 44 H 6.419488 4.448442 4.798525 7.183220 6.978369 45 H 6.339643 6.867064 8.569998 6.883361 4.849152 46 H 4.546929 5.148231 6.111337 4.615983 3.708982 47 H 8.285548 8.718881 10.374732 8.627687 6.868255 48 H 7.027540 7.462761 8.476345 6.967903 6.135384 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620439 6.751668 0.000000 19 C 1.385825 2.786133 7.983541 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090482 6.840302 4.147259 4.709984 22 C 6.648505 7.243158 1.373373 8.011343 8.523836 23 C 2.370383 2.387635 8.613827 1.388700 1.387839 24 C 7.880876 7.709710 1.467739 9.232347 9.085537 25 C 4.602854 4.080720 7.279523 5.198142 4.728735 26 C 9.106614 9.076540 2.508200 10.473383 10.449400 27 C 8.053416 7.460770 2.478558 9.350501 8.835488 28 C 10.292958 10.057101 3.777476 11.649483 11.440004 29 C 9.369705 8.619465 3.758539 10.646526 9.979850 30 C 10.414123 9.856157 4.267154 11.731504 11.230772 31 C 11.753710 11.065001 5.695683 13.054157 12.426688 32 H 2.755101 3.856961 4.315350 3.989149 4.830244 33 H 4.123338 4.468702 3.612736 5.446804 5.718628 34 H 2.909169 4.161244 4.713608 4.189132 5.156047 35 H 4.550920 3.809535 4.075188 5.572612 4.968506 36 H 3.362237 2.986493 5.339827 4.149045 3.837179 37 H 4.552828 4.616811 4.323550 5.521910 5.572779 38 H 3.982394 2.866213 4.858417 5.029624 4.178672 39 H 3.355141 1.084345 6.524328 3.870426 2.149189 40 H 2.154289 3.869942 8.651534 1.083857 3.414797 41 H 3.846535 2.167049 8.857364 3.404489 1.084607 42 H 3.347963 4.591131 7.109860 3.980628 5.090043 43 H 7.567308 8.279009 2.219687 8.921906 9.548429 44 H 5.483620 4.605688 7.994915 5.958342 5.140061 45 H 9.245788 9.484211 2.740926 10.618023 10.833712 46 H 7.274567 6.487992 2.666023 8.525454 7.850852 47 H 11.234324 11.094274 4.655301 12.600677 12.476553 48 H 9.696993 8.688884 4.628180 10.915239 10.011789 21 22 23 24 25 21 C 0.000000 22 C 6.853984 0.000000 23 C 4.711895 8.835076 0.000000 24 C 7.860174 2.536349 9.745354 0.000000 25 C 2.089820 7.649749 5.229718 8.000248 0.000000 26 C 8.956393 3.029935 11.059106 1.403614 9.169596 27 C 7.983094 3.768190 9.669884 1.403619 7.768471 28 C 10.003411 4.411563 12.148239 2.425141 10.004786 29 C 9.138947 4.951276 10.892412 2.426002 8.732935 30 C 10.088547 5.212548 12.075851 2.799651 9.808853 31 C 11.323884 6.617401 13.335197 4.228206 10.894705 32 H 4.797844 4.233772 4.857102 5.688929 5.924603 33 H 3.247296 3.775277 6.101369 4.631222 3.889945 34 H 2.645780 4.497509 5.139780 5.981674 4.132600 35 H 6.304800 4.871529 5.719367 4.864123 6.452122 36 H 5.961842 5.803183 4.322955 6.375277 6.415484 37 H 6.876182 4.697759 5.948907 5.370417 7.496877 38 H 3.671117 5.579704 5.075998 5.536516 3.129238 39 H 4.554463 7.206533 3.375028 7.309973 4.103392 40 H 4.637617 8.530732 2.164087 9.965428 5.932721 41 H 5.520023 9.390065 2.146722 9.746111 5.204146 42 H 1.080769 6.922511 4.803406 8.247736 3.149717 43 H 7.584392 1.081201 9.807965 2.945852 8.443421 44 H 3.135163 8.478648 5.778295 8.578849 1.081215 45 H 9.135417 2.738643 11.322596 2.164555 9.573110 46 H 7.325018 4.028992 8.748636 2.148144 7.001176 47 H 10.886299 5.076645 13.148506 3.409853 10.947138 48 H 9.441234 5.892836 11.027358 3.411068 8.806373 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428556 32 H 6.810329 6.134398 8.076451 7.512760 8.386290 33 H 5.731801 4.911022 6.825697 6.150270 7.008172 34 H 7.024735 6.428021 8.244546 7.740886 8.563086 35 H 6.187765 4.660831 7.125639 5.841464 6.979764 36 H 7.661122 6.340358 8.715498 7.574390 8.680354 37 H 6.510382 5.573838 7.606915 6.818103 7.743804 38 H 6.874867 5.163790 7.721995 6.239800 7.448435 39 H 8.704065 6.881567 9.575427 7.946316 9.241484 40 H 11.149968 10.190615 12.375466 11.514684 12.545626 41 H 11.133067 9.363932 12.047897 10.426387 11.729323 42 H 9.279298 8.531045 10.408248 9.744844 10.622458 43 H 2.927585 4.311138 4.259461 5.312233 5.292630 44 H 9.750872 8.196714 10.477775 9.042687 10.155874 45 H 1.085283 3.406921 2.133555 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323038 3.301018 0.000000 34 H 9.926029 2.578046 1.778475 0.000000 35 H 8.219024 3.061664 4.289489 4.727677 0.000000 36 H 9.955265 2.501203 4.743091 4.520063 1.775665 37 H 9.049670 2.483879 4.905979 4.855764 1.774301 38 H 8.613617 4.033236 2.566672 3.473943 3.486923 39 H 10.381233 4.310299 4.507693 4.621310 3.490965 40 H 13.895272 4.521075 6.125993 4.662536 6.452683 41 H 12.859437 5.808495 6.569965 6.159500 5.525944 42 H 11.905618 4.726895 3.641063 2.544244 6.711926 43 H 6.626655 5.172335 4.590758 5.263000 5.934247 44 H 11.147400 6.857700 4.779904 5.184215 7.047453 45 H 4.583086 6.842656 5.943505 7.047670 6.647588 46 H 4.597652 5.563026 4.412806 5.915749 3.817525 47 H 2.673696 8.957243 7.720628 9.090498 8.141749 48 H 2.673387 8.041587 6.636906 8.267031 6.066427 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983402 4.821881 0.000000 39 H 3.133826 4.672213 2.394671 0.000000 40 H 4.961207 6.180785 6.006826 4.954205 0.000000 41 H 4.505159 6.274349 4.731617 2.501101 4.303187 42 H 6.195802 7.016086 4.496713 5.224894 4.234246 43 H 6.849196 5.674903 6.556682 8.261235 9.376030 44 H 7.091665 8.242644 3.647984 4.460062 6.724187 45 H 7.970119 6.712321 7.409596 9.223234 11.207136 46 H 5.513701 4.974477 4.242815 5.854024 9.416244 47 H 9.700400 8.515532 8.757541 10.637824 13.290356 48 H 7.821898 7.237691 6.324698 7.910411 11.839929 41 42 43 44 45 41 H 0.000000 42 H 5.989802 0.000000 43 H 10.432958 7.587130 0.000000 44 H 5.409300 4.166865 9.274842 0.000000 45 H 11.589697 9.337826 2.281273 10.236750 0.000000 46 H 8.334644 7.935599 4.777565 7.400902 4.298872 47 H 13.105056 11.246548 4.716195 11.429287 2.459458 48 H 10.351872 10.136222 6.332071 8.995798 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1773243765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230654822 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3371 440. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2250 2165. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001188 -0.000001659 -0.000001280 2 9 0.000000829 -0.000001210 0.000001071 3 9 -0.000000607 0.000000887 0.000002706 4 8 -0.000000603 0.000000660 0.000000597 5 7 0.000000388 -0.000000505 0.000002413 6 7 0.000000133 -0.000000108 -0.000001369 7 7 -0.000000223 0.000000151 0.000002450 8 7 0.000000185 -0.000000664 0.000004078 9 7 -0.000000833 0.000001222 -0.000003395 10 6 0.000000040 0.000000025 0.000000566 11 6 0.000000104 -0.000000187 -0.000000623 12 6 0.000000540 -0.000000774 0.000001199 13 6 -0.000000157 0.000000291 0.000001088 14 6 -0.000000369 0.000000516 -0.000001328 15 6 0.000000651 -0.000000664 -0.000001200 16 6 0.000000167 -0.000000371 0.000001353 17 6 -0.000000852 0.000001126 0.000001456 18 6 0.000000324 -0.000000702 -0.000001987 19 6 0.000000163 -0.000000182 0.000001920 20 6 -0.000000938 0.000001346 0.000002033 21 6 0.000000470 -0.000000805 0.000003179 22 6 0.000001178 -0.000001644 -0.000001873 23 6 -0.000000612 0.000000697 0.000002104 24 6 0.000000337 -0.000000277 -0.000002116 25 6 -0.000000090 0.000000332 0.000003881 26 6 0.000000627 -0.000000761 -0.000002786 27 6 -0.000000391 0.000000609 -0.000002030 28 6 0.000000275 -0.000000382 -0.000003045 29 6 -0.000000627 0.000000942 -0.000002207 30 6 -0.000000299 0.000000520 -0.000002876 31 6 -0.000000623 0.000000877 -0.000003097 32 1 0.000000558 -0.000000739 -0.000000581 33 1 0.000000573 -0.000000813 0.000000892 34 1 0.000000927 -0.000001363 0.000001113 35 1 -0.000000742 0.000001069 -0.000001300 36 1 -0.000000574 0.000000843 -0.000000876 37 1 -0.000000226 0.000000371 -0.000002071 38 1 -0.000000631 0.000000855 0.000001309 39 1 -0.000001152 0.000001619 0.000001356 40 1 0.000000443 -0.000000689 0.000001994 41 1 -0.000001473 0.000002005 0.000002269 42 1 0.000001063 -0.000001479 0.000003051 43 1 0.000001553 -0.000002119 -0.000002191 44 1 -0.000000575 0.000000718 0.000004217 45 1 0.000001064 -0.000001403 -0.000003058 46 1 -0.000000633 0.000000912 -0.000001429 47 1 0.000000592 -0.000000724 -0.000003573 48 1 -0.000001142 0.000001630 -0.000002004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004217 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000042 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 26 DE= 6.37D-12 DEPred=-4.41D-12 R=-1.44D+00 Trust test=-1.44D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00135 0.00233 0.00349 0.00367 0.00638 Eigenvalues --- 0.00724 0.01036 0.01261 0.01432 0.01533 Eigenvalues --- 0.01811 0.01892 0.01917 0.02044 0.02060 Eigenvalues --- 0.02122 0.02129 0.02164 0.02168 0.02171 Eigenvalues --- 0.02181 0.02197 0.02203 0.02203 0.02223 Eigenvalues --- 0.02241 0.02245 0.02256 0.02268 0.02429 Eigenvalues --- 0.02479 0.02512 0.02777 0.03230 0.04067 Eigenvalues --- 0.04922 0.05166 0.05392 0.05622 0.05640 Eigenvalues --- 0.05683 0.05876 0.06281 0.06703 0.06742 Eigenvalues --- 0.07881 0.08465 0.08553 0.09158 0.12765 Eigenvalues --- 0.14574 0.15444 0.15795 0.15946 0.15994 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16011 Eigenvalues --- 0.16048 0.16100 0.16237 0.16356 0.17176 Eigenvalues --- 0.17710 0.19456 0.20507 0.21820 0.22143 Eigenvalues --- 0.22602 0.22799 0.23259 0.23952 0.24094 Eigenvalues --- 0.24547 0.24643 0.24958 0.24995 0.25034 Eigenvalues --- 0.25299 0.25717 0.25881 0.26519 0.27527 Eigenvalues --- 0.28090 0.28683 0.30207 0.31828 0.32148 Eigenvalues --- 0.33159 0.33694 0.34276 0.34452 0.34464 Eigenvalues --- 0.34598 0.34648 0.34888 0.35301 0.35349 Eigenvalues --- 0.35352 0.35419 0.35450 0.35510 0.35558 Eigenvalues --- 0.35587 0.35898 0.35956 0.36199 0.36299 Eigenvalues --- 0.37100 0.40907 0.41572 0.42309 0.42431 Eigenvalues --- 0.43079 0.44569 0.44856 0.45476 0.46323 Eigenvalues --- 0.46539 0.46794 0.47303 0.47434 0.47689 Eigenvalues --- 0.49013 0.49677 0.49736 0.50864 0.52121 Eigenvalues --- 0.52870 0.53831 0.55884 0.56276 0.61459 Eigenvalues --- 0.65333 0.66980 1.26181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.17674332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35182421D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53369 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 -0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 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-3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00001 -0.00001 0.02243 D103 0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00001 -0.00001 -3.12119 D105 3.13345 0.00000 0.00000 0.00001 0.00001 3.13345 D106 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00001 0.00001 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000443 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-2.547599D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632874 2.627162 2 9 0 -3.562651 -1.018323 1.751356 3 9 0 -6.953600 -0.906265 -1.480929 4 8 0 -0.769904 0.275749 -1.203464 5 7 0 -2.138968 1.986189 0.764117 6 7 0 1.556373 -1.068363 0.257613 7 7 0 -1.855411 2.696734 -0.349202 8 7 0 -3.726610 3.486124 0.631592 9 7 0 8.613747 0.927678 -1.745992 10 6 0 -1.497855 -0.216093 -0.101689 11 6 0 -0.873053 -1.582463 0.305141 12 6 0 -1.381984 0.793747 1.068206 13 6 0 -2.971748 -0.418638 -0.466332 14 6 0 -0.802260 -2.536159 -0.888790 15 6 0 0.489354 -1.405856 0.914310 16 6 0 -3.934342 -0.803538 0.467685 17 6 0 -3.417769 -0.208087 -1.772178 18 6 0 2.655963 -0.964133 1.077935 19 6 0 -5.274484 -0.974065 0.158734 20 6 0 -4.752315 -0.368024 -2.134239 21 6 0 -3.261127 2.458855 1.325372 22 6 0 2.411910 -1.233544 2.402325 23 6 0 -5.660327 -0.748623 -1.156100 24 6 0 3.943111 -0.572113 0.491565 25 6 0 -2.836307 3.584666 -0.383260 26 6 0 5.139614 -0.644969 1.221774 27 6 0 3.983002 -0.109377 -0.832985 28 6 0 6.342534 -0.258777 0.652495 29 6 0 5.180537 0.277973 -1.414116 30 6 0 6.367953 0.206231 -0.671350 31 6 0 7.605693 0.603678 -1.263639 32 1 0 -1.531012 -2.008840 1.069236 33 1 0 -0.331497 1.063796 1.198768 34 1 0 -1.765606 0.383481 2.000936 35 1 0 -0.133803 -2.135158 -1.652094 36 1 0 -1.794010 -2.674790 -1.327294 37 1 0 -0.424434 -3.511178 -0.570315 38 1 0 -0.985486 1.225391 -1.277919 39 1 0 -2.686360 0.083360 -2.517768 40 1 0 -5.988713 -1.269687 0.918491 41 1 0 -5.088748 -0.202625 -3.151995 42 1 0 -3.687240 2.035964 2.224066 43 1 0 3.095205 -1.209178 3.239886 44 1 0 -2.900772 4.328111 -1.165667 45 1 0 5.137233 -1.017294 2.241189 46 1 0 3.057563 -0.056106 -1.396308 47 1 0 7.264153 -0.319470 1.222280 48 1 0 5.204211 0.637701 -2.437832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454875 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545633 4.266734 6.301764 0.000000 5 N 4.998323 3.468228 6.048735 2.944710 0.000000 6 N 2.562172 5.332746 8.687257 3.058259 4.821035 7 N 5.869774 4.596593 6.344599 2.787339 1.350837 8 N 7.094547 4.644437 5.845450 4.734558 2.188144 9 N 9.345233 12.817294 15.677241 9.421904 11.092429 10 C 3.815771 2.888032 5.669549 1.409160 2.451671 11 C 2.840281 3.105435 6.373408 2.395721 3.814246 12 C 3.593718 2.916436 6.358540 2.409035 1.444788 13 C 4.998374 2.372115 4.137913 2.423562 2.826786 14 C 3.952752 4.110226 6.391100 2.829646 4.997051 15 C 1.749184 4.155667 7.834814 2.983035 4.293787 16 C 5.235002 1.353551 3.594936 3.737815 3.330738 17 C 6.233243 3.618393 3.615851 2.751130 3.589286 18 C 2.536737 6.255206 9.944588 4.298681 5.638639 19 C 6.554720 2.338542 2.347876 4.869174 4.354429 20 C 7.394367 4.115342 2.358425 4.140094 4.557672 21 C 5.883974 3.516127 5.730071 4.167392 1.340768 22 C 1.712529 6.013772 10.143941 5.040200 5.810412 23 C 7.505943 3.595314 1.342728 4.996781 4.854523 24 C 3.975737 7.623820 11.078839 5.079813 6.603853 25 C 7.016553 5.125590 6.190754 3.986437 2.087555 26 C 4.702765 8.726354 12.394300 6.453829 7.753076 27 C 4.966846 8.027569 10.984721 4.782854 6.664882 28 C 6.077140 9.994854 13.481762 7.370013 8.774293 29 C 6.285553 9.388500 12.191971 5.954170 7.825463 30 C 6.759513 10.294947 13.392417 7.158002 8.808889 31 C 8.184061 11.681309 14.638994 8.382230 10.048958 32 H 2.797435 2.360925 6.092903 3.311163 4.052526 33 H 3.241561 3.883417 7.410409 2.565918 2.075255 34 H 3.293299 2.292753 6.379820 3.357262 2.058590 35 H 4.400738 4.958608 6.931746 2.533450 5.181146 36 H 4.822413 3.917915 5.456432 3.125669 5.120324 37 H 3.893473 4.631726 7.088355 3.855002 5.911123 38 H 5.145141 4.566458 6.340627 0.976646 2.465613 39 H 6.426961 4.495221 4.501525 2.331782 3.832905 40 H 6.972905 2.577329 2.611570 5.841835 5.044313 41 H 8.347073 5.199730 2.601008 4.762145 5.369176 42 H 5.780757 3.093161 5.749157 4.832926 2.128632 43 H 2.449398 6.824895 11.106589 6.073503 6.613348 44 H 7.958242 6.126293 6.627481 4.578610 3.128740 45 H 4.435313 8.713663 12.651274 6.959301 8.009105 46 H 4.893349 7.393299 10.047552 3.846663 5.986847 47 H 6.780769 10.862228 14.484342 8.413358 9.692506 48 H 7.109455 9.856448 12.292756 6.111033 8.123618 6 7 8 9 10 6 N 0.000000 7 N 5.117074 0.000000 8 N 6.985206 2.255322 0.000000 9 N 7.602970 10.709054 12.825091 0.000000 10 C 3.191202 2.945110 4.383087 10.308077 0.000000 11 C 2.483680 4.438999 5.825798 10.025335 1.556552 12 C 3.571898 2.419615 3.596776 10.385196 1.549792 13 C 4.631427 3.311416 4.125823 11.733448 1.531780 14 C 3.005298 5.365021 6.865222 10.069467 2.546780 15 C 1.297568 4.891384 6.464190 8.861623 2.529188 16 C 5.501110 4.152248 4.297816 12.858927 2.570164 17 C 5.440791 3.592187 4.418222 12.085033 2.544929 18 C 1.375824 5.982572 7.793667 6.859205 4.382383 19 C 6.832223 5.042106 4.744765 14.146645 3.860734 20 C 6.783138 4.579428 4.853488 13.434329 3.840033 21 C 6.065449 2.199278 1.324117 12.360842 3.507274 22 C 2.314956 6.420904 7.943059 7.768024 4.753057 23 C 7.360813 5.196052 4.986801 14.384268 4.326840 24 C 2.448983 6.709329 8.678335 5.391742 5.484780 25 C 6.430943 1.323533 1.353615 11.833020 4.039369 26 C 3.734767 7.909824 9.799192 4.832231 6.781702 27 C 2.828000 6.495796 8.631959 4.832481 5.530459 28 C 4.870185 8.771815 10.743015 3.509818 7.876695 29 C 4.212110 7.515917 9.685784 3.509870 6.824038 30 C 5.063484 8.598261 10.693716 2.592091 7.897709 31 C 6.457879 9.732911 11.845737 1.163535 9.213943 32 H 3.327938 4.925407 5.933533 10.929995 2.141520 33 H 2.999320 2.717538 4.209056 9.418467 2.165570 34 H 4.022756 3.298841 3.917529 11.048375 2.202773 35 H 2.764367 5.292320 7.051404 9.268733 2.819080 36 H 4.039505 5.460193 6.747521 11.021547 2.763152 37 H 3.252139 6.374540 7.830145 10.137770 3.497060 38 H 3.752360 1.945286 4.033721 9.615248 1.929745 39 H 5.199037 3.496123 4.751777 11.357858 2.709179 40 H 7.576649 5.867174 5.274197 15.005324 4.724260 41 H 7.518813 5.168792 5.456906 13.820739 4.711588 42 H 6.403066 3.227062 2.154180 12.973201 3.908235 43 H 3.358838 7.255777 8.682524 7.738181 5.766155 44 H 7.142394 2.102567 2.149672 12.020145 4.873399 45 H 4.093867 8.330739 10.071708 5.636194 7.082048 46 H 2.452282 5.728164 7.917371 5.653433 4.738509 47 H 5.836967 9.733113 11.645957 3.491049 8.862075 48 H 4.845905 7.644622 9.863794 3.491084 7.148722 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060890 0.000000 15 C 1.502808 2.892031 3.854867 2.489382 0.000000 16 C 3.163010 3.070257 1.395393 3.827784 4.486797 17 C 3.560861 3.635364 1.395886 3.611257 4.890549 18 C 3.665174 4.404005 5.861183 4.277684 2.217226 19 C 4.445692 4.370796 2.449857 4.851621 5.829165 20 C 4.740686 4.792128 2.440265 4.674921 6.151897 21 C 4.803750 2.523865 3.402045 5.991553 5.401025 22 C 3.912916 4.503711 6.154433 4.781122 2.437232 23 C 5.074298 5.062673 2.795197 5.183393 6.522050 24 C 4.924530 5.527633 6.982578 5.318026 3.578027 25 C 5.570231 3.465694 4.006456 6.469730 6.135880 26 C 6.153964 6.680174 8.288252 6.583080 4.722118 27 C 5.200633 5.763092 6.971271 5.365735 4.115759 28 C 7.344216 7.806972 9.382600 7.655724 5.970265 29 C 6.562242 7.035242 8.236706 6.632434 5.501278 30 C 7.522309 7.964468 9.362826 7.679840 6.298498 31 C 8.895472 9.287194 10.656598 8.982915 7.708695 32 H 1.094783 2.806547 2.638643 2.154765 2.114112 33 H 2.845090 1.092472 3.455589 4.187981 2.617994 34 H 2.745415 1.088793 2.861046 4.219342 3.076902 35 H 2.163962 4.187658 3.522273 1.090995 2.739824 36 H 2.169374 4.235438 2.686735 1.093193 3.442199 37 H 2.165092 4.704682 4.007920 1.093087 2.733405 38 H 3.225331 2.418229 2.703099 3.786060 3.728871 39 H 3.745912 3.881398 2.131158 3.614593 4.907350 40 H 5.161783 5.049963 3.426966 5.636445 6.479499 41 H 5.623862 5.704643 3.426534 5.379726 7.006984 42 H 4.969399 2.862398 3.711501 6.238372 5.568260 43 H 4.949661 5.364059 7.153246 5.830701 3.498206 44 H 6.419486 4.448442 4.798514 7.183218 6.978370 45 H 6.339657 6.867020 8.569985 6.883408 4.849162 46 H 4.546915 5.148364 6.111372 4.615893 3.708973 47 H 8.285555 8.718869 10.374725 8.627708 6.868259 48 H 7.027529 7.462882 8.476377 6.967827 6.135378 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620447 6.751664 0.000000 19 C 1.385825 2.786133 7.983547 0.000000 20 C 2.762021 1.392007 8.096665 2.428512 0.000000 21 C 3.439775 4.090468 6.840324 4.147239 4.709967 22 C 6.648507 7.243147 1.373373 8.011347 8.523828 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880887 7.709707 1.467739 9.232356 9.085534 25 C 4.602839 4.080707 7.279539 5.198125 4.728718 26 C 9.106616 9.076530 2.508201 10.473385 10.449391 27 C 8.053442 7.460779 2.478558 9.350520 8.835492 28 C 10.292964 10.057093 3.777477 11.649487 11.439996 29 C 9.369731 8.619474 3.758539 10.646546 9.979852 30 C 10.414140 9.856157 4.267155 11.731517 11.230769 31 C 11.753729 11.065002 5.695684 13.054171 12.426685 32 H 2.755106 3.856967 4.315351 3.989155 4.830251 33 H 4.123337 4.468699 3.612757 5.446804 5.718625 34 H 2.909173 4.161248 4.713626 4.189137 5.156051 35 H 4.550909 3.809522 4.075187 5.572597 4.968489 36 H 3.362224 2.986492 5.339825 4.149029 3.837173 37 H 4.552824 4.616809 4.323542 5.521905 5.572775 38 H 3.982391 2.866208 4.858417 5.029621 4.178667 39 H 3.355141 1.084345 6.524319 3.870426 2.149189 40 H 2.154290 3.869942 8.651544 1.083857 3.414797 41 H 3.846535 2.167048 8.857356 3.404489 1.084607 42 H 3.347941 4.591116 7.109883 3.980605 5.090026 43 H 7.567309 8.278997 2.219688 8.921909 9.548420 44 H 5.483606 4.605674 7.994930 5.958324 5.140042 45 H 9.245782 9.484197 2.740928 10.618020 10.833702 46 H 7.274603 6.488011 2.666021 8.525480 7.850861 47 H 11.234323 11.094261 4.655302 12.600676 12.476541 48 H 9.697027 8.688900 4.628180 10.915264 10.011796 21 22 23 24 25 21 C 0.000000 22 C 6.853976 0.000000 23 C 4.711876 8.835075 0.000000 24 C 7.860219 2.536350 9.745357 0.000000 25 C 2.089820 7.649732 5.229700 8.000289 0.000000 26 C 8.956389 3.029932 11.059103 1.403614 9.169583 27 C 7.983215 3.768197 9.669893 1.403619 7.768602 28 C 10.003429 4.411563 12.148236 2.425142 10.004797 29 C 9.139078 4.951283 10.892420 2.426003 8.733079 30 C 10.088627 5.212552 12.075854 2.799652 9.808936 31 C 11.323976 6.617406 13.335201 4.228207 10.894802 32 H 4.797833 4.233774 4.857110 5.688928 5.924597 33 H 3.247299 3.775261 6.101368 4.631264 3.889945 34 H 2.645779 4.497501 5.139785 5.981706 4.132599 35 H 6.304793 4.871537 5.719350 4.864114 6.452120 36 H 5.961827 5.803189 4.322943 6.375268 6.415479 37 H 6.876172 4.697771 5.948901 5.370395 7.496874 38 H 3.671117 5.579682 5.075994 5.536529 3.129238 39 H 4.554454 7.206518 3.375028 7.309966 4.103382 40 H 4.637596 8.530741 2.164087 9.965440 5.932703 41 H 5.520008 9.390055 2.146722 9.746103 5.204129 42 H 1.080769 6.922506 4.803386 8.247780 3.149717 43 H 7.584378 1.081201 9.807963 2.945856 8.443398 44 H 3.135163 8.478630 5.778275 8.578889 1.081215 45 H 9.135360 2.738634 11.322591 2.164556 9.573041 46 H 7.325190 4.028999 8.748650 2.148144 7.001370 47 H 10.886287 5.076643 13.148500 3.409853 10.947115 48 H 9.441411 5.892845 11.027371 3.411069 8.806576 26 27 28 29 30 26 C 0.000000 27 C 2.417983 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717231 2.451727 2.451552 1.428556 32 H 6.810335 6.134391 8.076455 7.512752 8.386288 33 H 5.731793 4.911135 6.825709 6.150382 7.008237 34 H 7.024732 6.428103 8.244557 7.740970 8.563137 35 H 6.187786 4.660773 7.125649 5.841408 6.979741 36 H 7.661139 6.340311 8.715505 7.574342 8.680333 37 H 6.510405 5.573754 7.606921 6.818018 7.743763 38 H 6.874849 5.163859 7.721990 6.239871 7.448468 39 H 8.704051 6.881571 9.575414 7.946320 9.241480 40 H 11.149974 10.190637 12.375474 11.514707 12.545642 41 H 11.133055 9.363928 12.047884 10.426381 11.729312 42 H 9.279296 8.531158 10.408268 9.744967 10.622536 43 H 2.927578 4.311151 4.259461 5.312247 5.292639 44 H 9.750856 8.196848 10.477784 9.042837 10.155960 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876816 2.149174 3.398981 47 H 2.149330 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323109 3.301016 0.000000 34 H 9.926086 2.578042 1.778474 0.000000 35 H 8.218997 3.061665 4.289499 4.727680 0.000000 36 H 9.955241 2.501202 4.743095 4.520060 1.775665 37 H 9.049623 2.483880 4.905983 4.855764 1.774300 38 H 8.613657 4.033235 2.566669 3.473945 3.486927 39 H 10.381229 4.310305 4.507690 4.621314 3.490955 40 H 13.895289 4.521081 6.125993 4.662541 6.452669 41 H 12.859426 5.808502 6.569962 6.159504 5.525927 42 H 11.905707 4.726880 3.641066 2.544242 6.711915 43 H 6.626665 5.172336 4.590736 5.262988 5.934256 44 H 11.147502 6.857696 4.779904 5.184215 7.047452 45 H 4.583085 6.842670 5.943449 7.047630 6.647638 46 H 4.597652 5.563011 4.412972 5.915865 3.817420 47 H 2.673695 8.957250 7.720614 9.090489 8.141775 48 H 2.673388 8.041575 6.637053 8.267142 6.066343 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983410 4.821884 0.000000 39 H 3.133833 4.672214 2.394667 0.000000 40 H 4.961190 6.180779 6.006822 4.954205 0.000000 41 H 4.505156 6.274345 4.731612 2.501100 4.303187 42 H 6.195779 7.016071 4.496711 5.224884 4.234221 43 H 6.849202 5.674918 6.556655 8.261218 9.376039 44 H 7.091662 8.242642 3.647985 4.460052 6.724168 45 H 7.970163 6.712389 7.409551 9.223217 11.207137 46 H 5.513622 4.974343 4.242934 5.854039 9.416272 47 H 9.700421 8.515561 8.757519 10.637807 13.290360 48 H 7.821827 7.237573 6.324802 7.910423 11.839957 41 42 43 44 45 41 H 0.000000 42 H 5.989786 0.000000 43 H 10.432947 7.587121 0.000000 44 H 5.409281 4.166865 9.274816 0.000000 45 H 11.589686 9.337774 2.281249 10.236677 0.000000 46 H 8.334644 7.935756 4.777582 7.401102 4.298872 47 H 13.105041 11.246540 4.716190 11.429261 2.459456 48 H 10.351869 10.136387 6.332089 8.996015 4.963540 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484802 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865710 0.0628040 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772567799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1229978135 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1487. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 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 0.000001088 -0.000001812 -0.000001622 2 9 0.000000684 -0.000001231 0.000000904 3 9 -0.000000870 0.000000838 0.000002648 4 8 -0.000000414 0.000000701 0.000000180 5 7 0.000000382 -0.000000803 0.000002503 6 7 0.000000276 -0.000000147 -0.000001205 7 7 -0.000000106 0.000000225 0.000002715 8 7 0.000000549 -0.000000136 0.000003768 9 7 -0.000000897 0.000001232 -0.000003390 10 6 -0.000000004 -0.000000177 0.000000979 11 6 0.000000193 -0.000000105 -0.000000714 12 6 0.000000690 -0.000000526 0.000001185 13 6 -0.000000227 0.000000276 0.000000777 14 6 -0.000000435 0.000000395 -0.000001231 15 6 0.000000431 -0.000000550 -0.000000817 16 6 0.000000148 -0.000000492 0.000001774 17 6 -0.000000871 0.000001108 0.000001388 18 6 0.000000304 -0.000000761 -0.000001936 19 6 0.000000078 -0.000000166 0.000001860 20 6 -0.000001191 0.000001277 0.000002082 21 6 0.000000890 -0.000001127 0.000003033 22 6 0.000001274 -0.000001551 -0.000001844 23 6 -0.000000110 0.000000831 0.000002084 24 6 0.000000316 -0.000000314 -0.000002215 25 6 -0.000000814 0.000000298 0.000003929 26 6 0.000000821 -0.000000699 -0.000002819 27 6 -0.000000419 0.000000659 -0.000002165 28 6 0.000000151 -0.000000543 -0.000002900 29 6 -0.000000713 0.000000946 -0.000002052 30 6 -0.000000296 0.000000562 -0.000002978 31 6 -0.000000546 0.000000895 -0.000003111 32 1 0.000000565 -0.000000745 -0.000000561 33 1 0.000000485 -0.000000725 0.000000921 34 1 0.000000864 -0.000001431 0.000001035 35 1 -0.000000683 0.000001143 -0.000001340 36 1 -0.000000573 0.000000848 -0.000000879 37 1 -0.000000241 0.000000411 -0.000002098 38 1 -0.000000579 0.000000886 0.000001342 39 1 -0.000001109 0.000001582 0.000001420 40 1 0.000000477 -0.000000692 0.000002050 41 1 -0.000001481 0.000002005 0.000002265 42 1 0.000000916 -0.000001419 0.000003129 43 1 0.000001630 -0.000002080 -0.000002271 44 1 -0.000000559 0.000000682 0.000004243 45 1 0.000001056 -0.000001478 -0.000003021 46 1 -0.000000566 0.000000974 -0.000001428 47 1 0.000000619 -0.000000756 -0.000003554 48 1 -0.000001179 0.000001688 -0.000002062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004243 RMS 0.000001468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000497 RMS 0.000000092 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 27 DE= 5.91D-11 DEPred=-2.55D-11 R=-2.32D+00 Trust test=-2.32D+00 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00144 0.00274 0.00333 0.00372 0.00631 Eigenvalues --- 0.00724 0.01031 0.01238 0.01442 0.01533 Eigenvalues --- 0.01814 0.01894 0.01914 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02163 0.02167 0.02170 Eigenvalues --- 0.02181 0.02197 0.02203 0.02204 0.02222 Eigenvalues --- 0.02241 0.02245 0.02256 0.02269 0.02426 Eigenvalues --- 0.02480 0.02512 0.02775 0.03206 0.04062 Eigenvalues --- 0.04920 0.05127 0.05384 0.05613 0.05641 Eigenvalues --- 0.05683 0.05891 0.06292 0.06698 0.06760 Eigenvalues --- 0.07890 0.08470 0.08512 0.09147 0.12762 Eigenvalues --- 0.14238 0.15357 0.15729 0.15948 0.15995 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16053 0.16100 0.16213 0.16351 0.17177 Eigenvalues --- 0.17619 0.19509 0.20526 0.21684 0.22146 Eigenvalues --- 0.22554 0.22797 0.23169 0.23938 0.24080 Eigenvalues --- 0.24438 0.24674 0.24971 0.24998 0.25033 Eigenvalues --- 0.25301 0.25714 0.25856 0.26542 0.27503 Eigenvalues --- 0.28073 0.28684 0.30198 0.31737 0.32114 Eigenvalues --- 0.33148 0.33657 0.34274 0.34451 0.34453 Eigenvalues --- 0.34565 0.34653 0.34893 0.35222 0.35346 Eigenvalues --- 0.35353 0.35415 0.35445 0.35509 0.35541 Eigenvalues --- 0.35586 0.35895 0.35956 0.36159 0.36302 Eigenvalues --- 0.37055 0.40765 0.41568 0.42328 0.42411 Eigenvalues --- 0.43090 0.44528 0.44833 0.45431 0.46303 Eigenvalues --- 0.46534 0.46625 0.47225 0.47430 0.47657 Eigenvalues --- 0.49001 0.49655 0.49722 0.50049 0.52087 Eigenvalues --- 0.52829 0.53765 0.55697 0.56265 0.61332 Eigenvalues --- 0.65074 0.66926 1.26063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.06603991D-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: 0.41903 0.58097 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 -0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 -0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.923944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632914 2.627159 2 9 0 -3.562644 -1.018306 1.751369 3 9 0 -6.953614 -0.906258 -1.480894 4 8 0 -0.769908 0.275716 -1.203487 5 7 0 -2.138943 1.986192 0.764084 6 7 0 1.556365 -1.068366 0.257616 7 7 0 -1.855387 2.696720 -0.349247 8 7 0 -3.726560 3.486153 0.631560 9 7 0 8.613726 0.927752 -1.745963 10 6 0 -1.497855 -0.216107 -0.101699 11 6 0 -0.873059 -1.582475 0.305143 12 6 0 -1.381969 0.793746 1.068183 13 6 0 -2.971752 -0.418647 -0.466331 14 6 0 -0.802270 -2.536183 -0.888779 15 6 0 0.489349 -1.405871 0.914312 16 6 0 -3.934342 -0.803531 0.467697 17 6 0 -3.417780 -0.208108 -1.772175 18 6 0 2.655958 -0.964148 1.077936 19 6 0 -5.274487 -0.974052 0.158758 20 6 0 -4.752330 -0.368040 -2.134226 21 6 0 -3.261087 2.458884 1.325347 22 6 0 2.411909 -1.233579 2.402323 23 6 0 -5.660338 -0.748620 -1.156076 24 6 0 3.943102 -0.572114 0.491570 25 6 0 -2.836269 3.584667 -0.383304 26 6 0 5.139614 -0.645023 1.221760 27 6 0 3.982982 -0.109308 -0.832956 28 6 0 6.342531 -0.258813 0.652487 29 6 0 5.180515 0.278061 -1.414080 30 6 0 6.367939 0.206267 -0.671332 31 6 0 7.605675 0.603734 -1.263615 32 1 0 -1.531020 -2.008843 1.069242 33 1 0 -0.331479 1.063786 1.198738 34 1 0 -1.765592 0.383493 2.000918 35 1 0 -0.133807 -2.135193 -1.652085 36 1 0 -1.794019 -2.674811 -1.327284 37 1 0 -0.424452 -3.511202 -0.570295 38 1 0 -0.985482 1.225359 -1.277950 39 1 0 -2.686374 0.083326 -2.517773 40 1 0 -5.988713 -1.269660 0.918523 41 1 0 -5.088769 -0.202650 -3.151981 42 1 0 -3.687197 2.036012 2.224052 43 1 0 3.095208 -1.209222 3.239882 44 1 0 -2.900731 4.328104 -1.165719 45 1 0 5.137241 -1.017407 2.241154 46 1 0 3.057537 -0.055996 -1.396265 47 1 0 7.264157 -0.319548 1.222258 48 1 0 5.204179 0.637845 -2.437777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545654 4.266736 6.301764 0.000000 5 N 4.998350 3.468236 6.048739 2.944711 0.000000 6 N 2.562172 5.332735 8.687257 3.058256 4.821010 7 N 5.869803 4.596600 6.344603 2.787337 1.350837 8 N 7.094574 4.644458 5.845477 4.734564 2.188144 9 N 9.345231 12.817271 15.677242 9.421890 11.092363 10 C 3.815786 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105435 6.373409 2.395721 3.814246 12 C 3.593744 2.916439 6.358540 2.409036 1.444788 13 C 4.998381 2.372116 4.137913 2.423562 2.826790 14 C 3.952740 4.110231 6.391110 2.829641 4.997052 15 C 1.749184 4.155661 7.834814 2.983042 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233251 3.618393 3.615851 2.751130 3.589288 18 C 2.536736 6.255194 9.944588 4.298688 5.638624 19 C 6.554718 2.338541 2.347876 4.869175 4.354434 20 C 7.394372 4.115342 2.358425 4.140094 4.557674 21 C 5.883999 3.516146 5.730089 4.167396 1.340768 22 C 1.712529 6.013765 10.143941 5.040219 5.810423 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623805 11.078840 5.079813 6.603822 25 C 7.016581 5.125603 6.190771 3.986440 2.087555 26 C 4.702764 8.726346 12.394302 6.453839 7.753073 27 C 4.966844 8.027545 10.984720 4.782834 6.664805 28 C 6.077139 9.994842 13.481764 7.370018 8.774275 29 C 6.285551 9.388475 12.191971 5.954149 7.825380 30 C 6.759511 10.294927 13.392418 7.157994 8.808836 31 C 8.184059 11.681288 14.638995 8.382219 10.048897 32 H 2.797432 2.360923 6.092899 3.311163 4.052530 33 H 3.241592 3.883418 7.410409 2.565923 2.075255 34 H 3.293323 2.292751 6.379815 3.357263 2.058590 35 H 4.400727 4.958614 6.931764 2.533446 5.181145 36 H 4.822404 3.917926 5.456445 3.125659 5.120326 37 H 3.893451 4.631728 7.088362 3.855000 5.911124 38 H 5.145166 4.566461 6.340629 0.976646 2.465612 39 H 6.426972 4.495221 4.501525 2.331780 3.832906 40 H 6.972900 2.577328 2.611570 5.841835 5.044319 41 H 8.347079 5.199730 2.601008 4.762145 5.369178 42 H 5.780780 3.093186 5.749179 4.832933 2.128633 43 H 2.449400 6.824889 11.106589 6.073524 6.613364 44 H 7.958271 6.126306 6.627498 4.578611 3.128740 45 H 4.435313 8.713661 12.651275 6.959320 8.009132 46 H 4.893347 7.393269 10.047549 3.846626 5.986739 47 H 6.780769 10.862220 14.484345 8.413369 9.692505 48 H 7.109453 9.856417 12.292754 6.111001 8.123509 6 7 8 9 10 6 N 0.000000 7 N 5.117051 0.000000 8 N 6.985183 2.255322 0.000000 9 N 7.602970 10.708986 12.825003 0.000000 10 C 3.191193 2.945110 4.383096 10.308059 0.000000 11 C 2.483680 4.438998 5.825806 10.025336 1.556551 12 C 3.571875 2.419616 3.596777 10.385148 1.549792 13 C 4.631423 3.311418 4.125841 11.733437 1.531781 14 C 3.005306 5.365019 6.865234 10.069488 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501103 4.152253 4.297838 12.858912 2.570165 17 C 5.440792 3.592189 4.418241 12.085032 2.544930 18 C 1.375824 5.982561 7.793649 6.859204 4.382381 19 C 6.832219 5.042110 4.744791 14.146635 3.860735 20 C 6.783141 4.579430 4.853511 13.434332 3.840033 21 C 6.065425 2.199277 1.324117 12.360764 3.507282 22 C 2.314956 6.420920 7.943065 7.768021 4.753066 23 C 7.360813 5.196055 4.986827 14.384265 4.326840 24 C 2.448983 6.709302 8.678298 5.391741 5.484772 25 C 6.430920 1.323533 1.353615 11.832938 4.039374 26 C 3.734764 7.909826 9.799183 4.832231 6.781703 27 C 2.828004 6.495715 8.631870 4.832480 5.530435 28 C 4.870183 8.771802 10.742989 3.509818 7.876692 29 C 4.212113 7.515830 9.685684 3.509869 6.824014 30 C 5.063484 8.598208 10.693647 2.592090 7.897695 31 C 6.457880 9.732849 11.845657 1.163535 9.213926 32 H 3.327939 4.925408 5.933544 10.929997 2.141520 33 H 2.999290 2.717540 4.209053 9.418411 2.165571 34 H 4.022735 3.298842 3.917529 11.048329 2.202771 35 H 2.764373 5.292316 7.051414 9.268753 2.819080 36 H 4.039511 5.460190 6.747538 11.021566 2.763150 37 H 3.252156 6.374538 7.830156 10.137808 3.497059 38 H 3.752349 1.945283 4.033724 9.615217 1.929745 39 H 5.199039 3.496123 4.751791 11.357860 2.709179 40 H 7.576643 5.867179 5.274224 15.005310 4.724261 41 H 7.518818 5.168793 5.456928 13.820748 4.711589 42 H 6.403045 3.227062 2.154179 12.973124 3.908245 43 H 3.358837 7.255799 8.682535 7.738174 5.766165 44 H 7.142373 2.102566 2.149672 12.020058 4.873403 45 H 4.093860 8.330772 10.071734 5.636195 7.082057 46 H 2.452291 5.728046 7.917251 5.653431 4.738473 47 H 5.836964 9.733118 11.645950 3.491050 8.862077 48 H 4.845910 7.644501 9.863661 3.491083 7.148689 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163010 3.070258 1.395394 3.827791 4.486793 17 C 3.560862 3.635364 1.395886 3.611262 4.890553 18 C 3.665174 4.403992 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851630 5.829162 20 C 4.740687 4.792128 2.440265 4.674929 6.151900 21 C 4.803757 2.523866 3.402059 5.991563 5.401023 22 C 3.912916 4.503720 6.154437 4.781117 2.437232 23 C 5.074299 5.062673 2.795197 5.183402 6.522050 24 C 4.924530 5.527607 6.982574 5.318034 3.578027 25 C 5.570235 3.465695 4.006467 6.469735 6.135880 26 C 6.153961 6.680171 8.288254 6.583072 4.722116 27 C 5.200637 5.763031 6.971257 5.365769 4.115762 28 C 7.344214 7.806958 9.382599 7.655723 5.970263 29 C 6.562247 7.035180 8.236691 6.632468 5.501280 30 C 7.522310 7.964428 9.362818 7.679857 6.298498 31 C 8.895473 9.287148 10.656588 8.982935 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617989 34 H 2.745414 1.088793 2.861042 4.219342 3.076897 35 H 2.163962 4.187654 3.522282 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225331 2.418229 2.703100 3.786057 3.728876 39 H 3.745912 3.881397 2.131158 3.614595 4.907355 40 H 5.161783 5.049963 3.426966 5.636455 6.479495 41 H 5.623863 5.704643 3.426534 5.379734 7.006988 42 H 4.969410 2.862400 3.711519 6.238389 5.568259 43 H 4.949662 5.364072 7.153252 5.830695 3.498206 44 H 6.419489 4.448443 4.798524 7.183222 6.978370 45 H 6.339649 6.867040 8.569991 6.883382 4.849156 46 H 4.546923 5.148279 6.111351 4.615948 3.708978 47 H 8.285551 8.718868 10.374728 8.627699 6.868257 48 H 7.027536 7.462802 8.476357 6.967875 6.135381 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620441 6.751668 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439794 4.090482 6.840305 4.147259 4.709983 22 C 6.648505 7.243156 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880879 7.709710 1.467739 9.232349 9.085537 25 C 4.602853 4.080719 7.279526 5.198140 4.728732 26 C 9.106613 9.076537 2.508201 10.473382 10.449397 27 C 8.053425 7.460775 2.478558 9.350508 8.835492 28 C 10.292958 10.057099 3.777476 11.649483 11.440002 29 C 9.369714 8.619470 3.758539 10.646533 9.979853 30 C 10.414128 9.856158 4.267155 11.731508 11.230773 31 C 11.753715 11.065002 5.695684 13.054161 12.426688 32 H 2.755102 3.856963 4.315350 3.989151 4.830246 33 H 4.123338 4.468702 3.612740 5.446804 5.718627 34 H 2.909169 4.161243 4.713612 4.189131 5.156046 35 H 4.550919 3.809534 4.075187 5.572611 4.968505 36 H 3.362235 2.986495 5.339827 4.149043 3.837180 37 H 4.552827 4.616812 4.323548 5.521910 5.572780 38 H 3.982393 2.866210 4.858418 5.029623 4.178669 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651537 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347965 4.591132 7.109863 3.980630 5.090045 43 H 7.567308 8.279007 2.219687 8.921907 9.548427 44 H 5.483619 4.605687 7.994918 5.958340 5.140057 45 H 9.245783 9.484206 2.740927 10.618019 10.833708 46 H 7.274581 6.488002 2.666022 8.525464 7.850858 47 H 11.234321 11.094269 4.655302 12.600674 12.476549 48 H 9.697005 8.688892 4.628180 10.915249 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853980 0.000000 23 C 4.711894 8.835076 0.000000 24 C 7.860183 2.536349 9.745356 0.000000 25 C 2.089819 7.649745 5.229716 8.000257 0.000000 26 C 8.956380 3.029933 11.059104 1.403614 9.169581 27 C 7.983133 3.768194 9.669888 1.403619 7.768515 28 C 10.003404 4.411562 12.148238 2.425141 10.004778 29 C 9.138987 4.951279 10.892416 2.426003 8.732981 30 C 10.088565 5.212550 12.075853 2.799651 9.808873 31 C 11.323904 6.617403 13.335198 4.228206 10.894728 32 H 4.797844 4.233772 4.857105 5.688929 5.924604 33 H 3.247296 3.775273 6.101369 4.631231 3.889945 34 H 2.645779 4.497507 5.139779 5.981681 4.132600 35 H 6.304801 4.871530 5.719366 4.864120 6.452125 36 H 5.961842 5.803185 4.322955 6.375275 6.415486 37 H 6.876182 4.697762 5.948907 5.370412 7.496879 38 H 3.671119 5.579700 5.075995 5.536520 3.129240 39 H 4.554464 7.206530 3.375028 7.309972 4.103392 40 H 4.637617 8.530734 2.164087 9.965431 5.932719 41 H 5.520023 9.390063 2.146722 9.746111 5.204143 42 H 1.080769 6.922507 4.803408 8.247744 3.149717 43 H 7.584387 1.081201 9.807965 2.945853 8.443416 44 H 3.135163 8.478644 5.778291 8.578858 1.081215 45 H 9.135382 2.738638 11.322594 2.164555 9.573073 46 H 7.325080 4.028996 8.748643 2.148144 7.001247 47 H 10.886279 5.076643 13.148503 3.409853 10.947115 48 H 9.441293 5.892840 11.027365 3.411068 8.806443 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810331 6.134395 8.076453 7.512757 8.386289 33 H 5.731790 4.911059 6.825692 6.150306 7.008188 34 H 7.024728 6.428048 8.244543 7.740913 8.563098 35 H 6.187775 4.660809 7.125645 5.841444 6.979757 36 H 7.661131 6.340340 8.715503 7.574372 8.680348 37 H 6.510396 5.573809 7.606923 6.818074 7.743794 38 H 6.874858 5.163815 7.721990 6.239825 7.448444 39 H 8.704061 6.881571 9.575423 7.946319 9.241484 40 H 11.149968 10.190623 12.375467 11.514692 12.545630 41 H 11.133064 9.363934 12.047895 10.426388 11.729322 42 H 9.279285 8.531080 10.408241 9.744881 10.622475 43 H 2.927581 4.311144 4.259460 5.312239 5.292633 44 H 9.750856 8.196759 10.477766 9.042736 10.155895 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323055 3.301018 0.000000 34 H 9.926043 2.578045 1.778475 0.000000 35 H 8.219016 3.061664 4.289491 4.727677 0.000000 36 H 9.955258 2.501203 4.743092 4.520062 1.775665 37 H 9.049659 2.483879 4.905980 4.855763 1.774301 38 H 8.613628 4.033235 2.566673 3.473944 3.486924 39 H 10.381233 4.310300 4.507692 4.621310 3.490965 40 H 13.895277 4.521077 6.125993 4.662536 6.452681 41 H 12.859436 5.808497 6.569964 6.159500 5.525944 42 H 11.905637 4.726895 3.641062 2.544243 6.711927 43 H 6.626659 5.172335 4.590753 5.262998 5.934248 44 H 11.147425 6.857701 4.779904 5.184215 7.047456 45 H 4.583086 6.842662 5.943475 7.047648 6.647609 46 H 4.597652 5.563019 4.412865 5.915790 3.817484 47 H 2.673696 8.957246 7.720612 9.090487 8.141762 48 H 2.673387 8.041582 6.636956 8.267069 6.066396 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133828 4.672215 2.394668 0.000000 40 H 4.961205 6.180784 6.006824 4.954205 0.000000 41 H 4.505161 6.274351 4.731614 2.501101 4.303187 42 H 6.195802 7.016086 4.496714 5.224896 4.234247 43 H 6.849197 5.674906 6.556677 8.261232 9.376032 44 H 7.091667 8.242646 3.647986 4.460061 6.724185 45 H 7.970139 6.712353 7.409577 9.223228 11.207133 46 H 5.513669 4.974426 4.242861 5.854032 9.416255 47 H 9.700411 8.515550 8.757529 10.637819 13.290354 48 H 7.821871 7.237649 6.324735 7.910418 11.839939 41 42 43 44 45 41 H 0.000000 42 H 5.989803 0.000000 43 H 10.432957 7.587125 0.000000 44 H 5.409296 4.166864 9.274836 0.000000 45 H 11.589695 9.337792 2.281260 10.236712 0.000000 46 H 8.334647 7.935655 4.777573 7.400976 4.298872 47 H 13.105053 11.246528 4.716191 11.429263 2.459457 48 H 10.351875 10.136276 6.332079 8.995872 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1770930116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228341290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2400. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2400. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2985 210. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001300 -0.000001762 -0.000001408 2 9 0.000000848 -0.000001211 0.000001046 3 9 -0.000000687 0.000000883 0.000002678 4 8 -0.000000551 0.000000782 0.000000558 5 7 0.000000183 -0.000000524 0.000002413 6 7 0.000000099 -0.000000203 -0.000001444 7 7 -0.000000055 0.000000266 0.000002678 8 7 0.000000258 -0.000000519 0.000004217 9 7 -0.000000828 0.000001207 -0.000003389 10 6 -0.000000073 0.000000030 0.000000604 11 6 0.000000152 -0.000000227 -0.000000616 12 6 0.000000522 -0.000000772 0.000001191 13 6 -0.000000236 0.000000254 0.000001156 14 6 -0.000000376 0.000000584 -0.000001266 15 6 0.000000436 -0.000000562 -0.000001134 16 6 0.000000252 -0.000000338 0.000001246 17 6 -0.000000783 0.000001115 0.000001543 18 6 0.000000553 -0.000000717 -0.000001847 19 6 0.000000093 -0.000000180 0.000001855 20 6 -0.000000972 0.000001344 0.000001993 21 6 0.000000623 -0.000000943 0.000003144 22 6 0.000001099 -0.000001539 -0.000001831 23 6 -0.000000532 0.000000667 0.000002239 24 6 0.000000295 -0.000000287 -0.000002189 25 6 -0.000000214 0.000000150 0.000003581 26 6 0.000000578 -0.000000751 -0.000002787 27 6 -0.000000390 0.000000559 -0.000001901 28 6 0.000000310 -0.000000359 -0.000003119 29 6 -0.000000608 0.000000967 -0.000002223 30 6 -0.000000307 0.000000497 -0.000002830 31 6 -0.000000587 0.000000911 -0.000003136 32 1 0.000000542 -0.000000739 -0.000000572 33 1 0.000000555 -0.000000797 0.000000882 34 1 0.000000951 -0.000001337 0.000001089 35 1 -0.000000749 0.000001061 -0.000001305 36 1 -0.000000572 0.000000840 -0.000000886 37 1 -0.000000218 0.000000352 -0.000002083 38 1 -0.000000580 0.000000815 0.000001293 39 1 -0.000001177 0.000001612 0.000001339 40 1 0.000000459 -0.000000685 0.000001992 41 1 -0.000001471 0.000002006 0.000002264 42 1 0.000001046 -0.000001496 0.000003041 43 1 0.000001537 -0.000002103 -0.000002228 44 1 -0.000000585 0.000000745 0.000004213 45 1 0.000001069 -0.000001420 -0.000003047 46 1 -0.000000657 0.000000927 -0.000001452 47 1 0.000000589 -0.000000731 -0.000003575 48 1 -0.000001139 0.000001627 -0.000001988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004217 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000026 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 28 DE= -3.27D-11 DEPred=-3.92D-11 R= 8.34D-01 Trust test= 8.34D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00104 0.00230 0.00357 0.00369 0.00641 Eigenvalues --- 0.00719 0.01036 0.01272 0.01436 0.01533 Eigenvalues --- 0.01811 0.01894 0.01915 0.02044 0.02060 Eigenvalues --- 0.02122 0.02129 0.02165 0.02168 0.02172 Eigenvalues --- 0.02182 0.02197 0.02204 0.02205 0.02223 Eigenvalues --- 0.02241 0.02245 0.02256 0.02269 0.02429 Eigenvalues --- 0.02484 0.02514 0.02776 0.03195 0.04070 Eigenvalues --- 0.04919 0.05182 0.05401 0.05621 0.05644 Eigenvalues --- 0.05682 0.05895 0.06295 0.06706 0.06748 Eigenvalues --- 0.07884 0.08494 0.08551 0.09159 0.12798 Eigenvalues --- 0.14600 0.15491 0.15813 0.15950 0.15994 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16056 0.16102 0.16268 0.16346 0.17231 Eigenvalues --- 0.17758 0.19516 0.20534 0.21906 0.22160 Eigenvalues --- 0.22625 0.22790 0.23262 0.23957 0.24096 Eigenvalues --- 0.24560 0.24665 0.24966 0.24997 0.25042 Eigenvalues --- 0.25311 0.25766 0.25880 0.26553 0.27533 Eigenvalues --- 0.28047 0.28730 0.30220 0.31878 0.32207 Eigenvalues --- 0.33181 0.33706 0.34271 0.34451 0.34465 Eigenvalues --- 0.34601 0.34657 0.34890 0.35300 0.35347 Eigenvalues --- 0.35353 0.35421 0.35466 0.35510 0.35568 Eigenvalues --- 0.35587 0.35898 0.35957 0.36235 0.36309 Eigenvalues --- 0.37077 0.40908 0.41574 0.42330 0.42635 Eigenvalues --- 0.43105 0.44623 0.44900 0.45502 0.46314 Eigenvalues --- 0.46534 0.46841 0.47318 0.47445 0.47685 Eigenvalues --- 0.49031 0.49664 0.49722 0.50935 0.52145 Eigenvalues --- 0.53040 0.53875 0.56016 0.56322 0.61573 Eigenvalues --- 0.64934 0.67322 1.26131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.69608927D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68753 0.31247 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R4 2.53739 0.00000 -0.00000 0.00000 -0.00000 2.53739 R5 2.66293 0.00000 -0.00000 0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 -0.00000 0.00000 -0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 -0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 0.00000 2.62264 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 -0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 -0.00000 0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 -0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 0.00000 2.04982 R47 2.65198 -0.00000 -0.00000 0.00000 -0.00000 2.65198 R48 2.05078 0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 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2.10859 A73 2.07375 -0.00000 -0.00000 0.00000 -0.00000 2.07375 A74 2.10084 0.00000 -0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 -0.00000 -0.00000 -0.00000 2.10125 A77 2.09259 -0.00000 -0.00000 0.00000 -0.00000 2.09259 A78 2.08873 -0.00000 -0.00000 0.00000 -0.00000 2.08873 A79 2.10232 -0.00000 0.00000 -0.00000 0.00000 2.10232 A80 2.09214 0.00000 -0.00000 0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 -0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 -0.00000 0.00000 0.00000 2.09323 A83 2.09413 0.00000 0.00000 -0.00000 0.00000 2.09413 A84 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12651 0.00000 0.00000 -0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00000 0.00000 3.12622 D5 -2.85312 0.00000 -0.00000 0.00000 -0.00000 -2.85312 D6 -0.76855 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0.00095 D114 -3.13838 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.333138D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632901 2.627161 2 9 0 -3.562646 -1.018315 1.751364 3 9 0 -6.953609 -0.906263 -1.480906 4 8 0 -0.769907 0.275728 -1.203479 5 7 0 -2.138953 1.986192 0.764095 6 7 0 1.556368 -1.068364 0.257615 7 7 0 -1.855396 2.696725 -0.349232 8 7 0 -3.726577 3.486146 0.631570 9 7 0 8.613734 0.927725 -1.745973 10 6 0 -1.497855 -0.216102 -0.101696 11 6 0 -0.873057 -1.582470 0.305143 12 6 0 -1.381976 0.793747 1.068191 13 6 0 -2.971751 -0.418645 -0.466331 14 6 0 -0.802266 -2.536174 -0.888782 15 6 0 0.489351 -1.405865 0.914312 16 6 0 -3.934342 -0.803536 0.467693 17 6 0 -3.417777 -0.208101 -1.772176 18 6 0 2.655960 -0.964142 1.077936 19 6 0 -5.274486 -0.974059 0.158750 20 6 0 -4.752326 -0.368035 -2.134230 21 6 0 -3.261101 2.458876 1.325354 22 6 0 2.411910 -1.233567 2.402324 23 6 0 -5.660335 -0.748623 -1.156084 24 6 0 3.943106 -0.572113 0.491568 25 6 0 -2.836282 3.584668 -0.383290 26 6 0 5.139614 -0.645007 1.221765 27 6 0 3.982989 -0.109330 -0.832965 28 6 0 6.342533 -0.258803 0.652489 29 6 0 5.180523 0.278032 -1.414092 30 6 0 6.367944 0.206254 -0.671338 31 6 0 7.605682 0.603714 -1.263624 32 1 0 -1.531017 -2.008841 1.069241 33 1 0 -0.331487 1.063790 1.198749 34 1 0 -1.765600 0.383489 2.000923 35 1 0 -0.133805 -2.135180 -1.652087 36 1 0 -1.794015 -2.674804 -1.327287 37 1 0 -0.424444 -3.511192 -0.570301 38 1 0 -0.985483 1.225371 -1.277939 39 1 0 -2.686370 0.083339 -2.517771 40 1 0 -5.988713 -1.269673 0.918512 41 1 0 -5.088763 -0.202641 -3.151985 42 1 0 -3.687213 2.035999 2.224056 43 1 0 3.095208 -1.209208 3.239883 44 1 0 -2.900745 4.328108 -1.165703 45 1 0 5.137239 -1.017371 2.241165 46 1 0 3.057546 -0.056031 -1.396279 47 1 0 7.264156 -0.319525 1.222264 48 1 0 5.204190 0.637798 -2.437795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545648 4.266736 6.301764 0.000000 5 N 4.998343 3.468237 6.048738 2.944710 0.000000 6 N 2.562172 5.332738 8.687257 3.058257 4.821019 7 N 5.869795 4.596601 6.344603 2.787338 1.350837 8 N 7.094568 4.644457 5.845472 4.734562 2.188144 9 N 9.345232 12.817280 15.677243 9.421896 11.092388 10 C 3.815782 2.888034 5.669550 1.409160 2.451672 11 C 2.840281 3.105434 6.373409 2.395721 3.814246 12 C 3.593737 2.916440 6.358539 2.409036 1.444788 13 C 4.998380 2.372116 4.137913 2.423563 2.826789 14 C 3.952743 4.110227 6.391107 2.829642 4.997052 15 C 1.749184 4.155662 7.834815 2.983040 4.293785 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233250 3.618393 3.615851 2.751130 3.589287 18 C 2.536737 6.255198 9.944589 4.298686 5.638631 19 C 6.554719 2.338541 2.347876 4.869175 4.354434 20 C 7.394372 4.115342 2.358425 4.140094 4.557673 21 C 5.883994 3.516145 5.730085 4.167395 1.340768 22 C 1.712529 6.013768 10.143942 5.040214 5.810422 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623811 11.078841 5.079814 6.603835 25 C 7.016574 5.125603 6.190768 3.986439 2.087555 26 C 4.702764 8.726349 12.394303 6.453837 7.753077 27 C 4.966845 8.027554 10.984721 4.782842 6.664832 28 C 6.077139 9.994847 13.481765 7.370017 8.774284 29 C 6.285552 9.388484 12.191972 5.954157 7.825409 30 C 6.759512 10.294935 13.392419 7.157997 8.808856 31 C 8.184060 11.681296 14.638995 8.382224 10.048920 32 H 2.797433 2.360922 6.092901 3.311163 4.052529 33 H 3.241583 3.883418 7.410409 2.565922 2.075255 34 H 3.293319 2.292752 6.379815 3.357263 2.058590 35 H 4.400730 4.958611 6.931758 2.533447 5.181144 36 H 4.822406 3.917920 5.456441 3.125662 5.120326 37 H 3.893457 4.631725 7.088361 3.855000 5.911124 38 H 5.145158 4.566462 6.340630 0.976646 2.465612 39 H 6.426970 4.495221 4.501525 2.331781 3.832904 40 H 6.972902 2.577328 2.611570 5.841835 5.044319 41 H 8.347078 5.199730 2.601008 4.762145 5.369176 42 H 5.780776 3.093185 5.749173 4.832931 2.128633 43 H 2.449399 6.824892 11.106591 6.073518 6.613361 44 H 7.958263 6.126306 6.627496 4.578610 3.128740 45 H 4.435313 8.713662 12.651276 6.959315 8.009126 46 H 4.893348 7.393280 10.047551 3.846639 5.986776 47 H 6.780769 10.862224 14.484345 8.413367 9.692508 48 H 7.109454 9.856429 12.292756 6.111012 8.123547 6 7 8 9 10 6 N 0.000000 7 N 5.117059 0.000000 8 N 6.985191 2.255322 0.000000 9 N 7.602970 10.709011 12.825034 0.000000 10 C 3.191196 2.945110 4.383094 10.308066 0.000000 11 C 2.483680 4.438999 5.825804 10.025335 1.556552 12 C 3.571883 2.419616 3.596776 10.385166 1.549792 13 C 4.631425 3.311418 4.125838 11.733442 1.531781 14 C 3.005303 5.365020 6.865232 10.069479 2.546780 15 C 1.297568 4.891383 6.464190 8.861623 2.529189 16 C 5.501105 4.152254 4.297835 12.858918 2.570165 17 C 5.440792 3.592189 4.418236 12.085033 2.544930 18 C 1.375824 5.982566 7.793657 6.859205 4.382383 19 C 6.832220 5.042111 4.744788 14.146639 3.860735 20 C 6.783141 4.579429 4.853506 13.434332 3.840033 21 C 6.065434 2.199277 1.324117 12.360792 3.507280 22 C 2.314956 6.420916 7.943065 7.768022 4.753064 23 C 7.360813 5.196056 4.986822 14.384267 4.326840 24 C 2.448983 6.709312 8.678312 5.391741 5.484776 25 C 6.430928 1.323533 1.353615 11.832967 4.039373 26 C 3.734765 7.909827 9.799188 4.832231 6.781704 27 C 2.828003 6.495743 8.631901 4.832480 5.530444 28 C 4.870184 8.771809 10.743000 3.509818 7.876694 29 C 4.212112 7.515860 9.685719 3.509869 6.824023 30 C 5.063484 8.598228 10.693672 2.592090 7.897701 31 C 6.457880 9.732872 11.845685 1.163535 9.213933 32 H 3.327939 4.925408 5.933542 10.929996 2.141520 33 H 2.999301 2.717540 4.209054 9.418433 2.165571 34 H 4.022744 3.298841 3.917529 11.048348 2.202772 35 H 2.764371 5.292317 7.051411 9.268745 2.819080 36 H 4.039509 5.460191 6.747534 11.021558 2.763150 37 H 3.252149 6.374538 7.830154 10.137793 3.497060 38 H 3.752353 1.945284 4.033723 9.615228 1.929745 39 H 5.199039 3.496122 4.751786 11.357861 2.709179 40 H 7.576645 5.867180 5.274221 15.005315 4.724260 41 H 7.518818 5.168793 5.456922 13.820746 4.711589 42 H 6.403053 3.227062 2.154179 12.973153 3.908243 43 H 3.358837 7.255794 8.682534 7.738177 5.766163 44 H 7.142380 2.102567 2.149672 12.020088 4.873402 45 H 4.093863 8.330763 10.071728 5.636195 7.082056 46 H 2.452288 5.728085 7.917291 5.653431 4.738486 47 H 5.836965 9.733119 11.645955 3.491050 8.862078 48 H 4.845909 7.644542 9.863705 3.491083 7.148700 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060893 0.000000 15 C 1.502808 2.892029 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827788 4.486794 17 C 3.560863 3.635363 1.395886 3.611262 4.890552 18 C 3.665174 4.403998 5.861183 4.277685 2.217225 19 C 4.445692 4.370796 2.449857 4.851627 5.829163 20 C 4.740687 4.792128 2.440265 4.674927 6.151900 21 C 4.803755 2.523866 3.402056 5.991561 5.401024 22 C 3.912916 4.503719 6.154437 4.781118 2.437232 23 C 5.074299 5.062673 2.795197 5.183399 6.522050 24 C 4.924530 5.527618 6.982576 5.318031 3.578027 25 C 5.570234 3.465695 4.006465 6.469734 6.135880 26 C 6.153962 6.680175 8.288254 6.583074 4.722117 27 C 5.200636 5.763054 6.971263 5.365757 4.115761 28 C 7.344214 7.806965 9.382601 7.655722 5.970264 29 C 6.562245 7.035203 8.236697 6.632455 5.501279 30 C 7.522310 7.964444 9.362822 7.679850 6.298498 31 C 8.895473 9.287166 10.656593 8.982927 7.708695 32 H 1.094783 2.806549 2.638641 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187979 2.617990 34 H 2.745415 1.088793 2.861043 4.219342 3.076900 35 H 2.163962 4.187655 3.522279 1.090995 2.739823 36 H 2.169374 4.235438 2.686738 1.093193 3.442199 37 H 2.165092 4.704681 4.007921 1.093087 2.733405 38 H 3.225330 2.418229 2.703101 3.786058 3.728874 39 H 3.745913 3.881397 2.131158 3.614596 4.907354 40 H 5.161783 5.049964 3.426966 5.636450 6.479496 41 H 5.623864 5.704643 3.426534 5.379733 7.006988 42 H 4.969408 2.862400 3.711515 6.238385 5.568261 43 H 4.949662 5.364071 7.153252 5.830696 3.498206 44 H 6.419488 4.448443 4.798522 7.183221 6.978370 45 H 6.339651 6.867036 8.569991 6.883389 4.849158 46 H 4.546921 5.148309 6.111359 4.615930 3.708977 47 H 8.285553 8.718871 10.374728 8.627700 6.868258 48 H 7.027534 7.462830 8.476365 6.967858 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620443 6.751668 0.000000 19 C 1.385825 2.786133 7.983544 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439792 4.090478 6.840313 4.147256 4.709979 22 C 6.648507 7.243154 1.373373 8.011346 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880882 7.709710 1.467739 9.232352 9.085537 25 C 4.602852 4.080715 7.279532 5.198138 4.728728 26 C 9.106615 9.076536 2.508201 10.473384 10.449397 27 C 8.053431 7.460778 2.478558 9.350513 8.835493 28 C 10.292961 10.057098 3.777476 11.649485 11.440001 29 C 9.369720 8.619472 3.758539 10.646538 9.979854 30 C 10.414133 9.856159 4.267155 11.731512 11.230773 31 C 11.753721 11.065003 5.695684 13.054165 12.426689 32 H 2.755103 3.856965 4.315350 3.989152 4.830249 33 H 4.123338 4.468701 3.612748 5.446804 5.718626 34 H 2.909169 4.161243 4.713620 4.189132 5.156046 35 H 4.550915 3.809531 4.075187 5.572606 4.968501 36 H 3.362230 2.986495 5.339826 4.149038 3.837179 37 H 4.552825 4.616812 4.323545 5.521908 5.572779 38 H 3.982394 2.866211 4.858418 5.029624 4.178669 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651540 1.083857 3.414797 41 H 3.846535 2.167049 8.857362 3.404489 1.084607 42 H 3.347961 4.591127 7.109872 3.980626 5.090039 43 H 7.567310 8.279005 2.219688 8.921909 9.548426 44 H 5.483618 4.605683 7.994923 5.958338 5.140053 45 H 9.245784 9.484204 2.740927 10.618020 10.833707 46 H 7.274589 6.488006 2.666022 8.525470 7.850860 47 H 11.234323 11.094268 4.655302 12.600676 12.476548 48 H 9.697013 8.688896 4.628180 10.915255 10.011796 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711890 8.835076 0.000000 24 C 7.860197 2.536349 9.745357 0.000000 25 C 2.089820 7.649742 5.229713 8.000269 0.000000 26 C 8.956385 3.029933 11.059105 1.403614 9.169584 27 C 7.983161 3.768195 9.669891 1.403619 7.768544 28 C 10.003415 4.411562 12.148238 2.425141 10.004787 29 C 9.139018 4.951280 10.892418 2.426003 8.733015 30 C 10.088588 5.212551 12.075854 2.799651 9.808896 31 C 11.323930 6.617404 13.335200 4.228206 10.894754 32 H 4.797842 4.233773 4.857107 5.688929 5.924602 33 H 3.247296 3.775271 6.101369 4.631245 3.889945 34 H 2.645779 4.497509 5.139779 5.981693 4.132600 35 H 6.304799 4.871532 5.719361 4.864117 6.452123 36 H 5.961838 5.803186 4.322952 6.375272 6.415484 37 H 6.876180 4.697764 5.948906 5.370405 7.496877 38 H 3.671118 5.579695 5.075996 5.536524 3.129239 39 H 4.554460 7.206527 3.375028 7.309972 4.103387 40 H 4.637615 8.530737 2.164087 9.965435 5.932718 41 H 5.520018 9.390062 2.146722 9.746110 5.204138 42 H 1.080769 6.922510 4.803402 8.247759 3.149717 43 H 7.584387 1.081201 9.807966 2.945854 8.443412 44 H 3.135163 8.478640 5.778289 8.578869 1.081215 45 H 9.135378 2.738637 11.322594 2.164555 9.573065 46 H 7.325117 4.028997 8.748646 2.148144 7.001288 47 H 10.886284 5.076643 13.148503 3.409853 10.947118 48 H 9.441333 5.892842 11.027368 3.411068 8.806487 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810332 6.134394 8.076453 7.512755 8.386289 33 H 5.731794 4.911087 6.825701 6.150334 7.008208 34 H 7.024733 6.428069 8.244552 7.740935 8.563115 35 H 6.187778 4.660796 7.125645 5.841431 6.979751 36 H 7.661133 6.340330 8.715503 7.574362 8.680342 37 H 6.510397 5.573789 7.606920 6.818054 7.743782 38 H 6.874856 5.163830 7.721991 6.239841 7.448453 39 H 8.704059 6.881572 9.575422 7.946321 9.241484 40 H 11.149970 10.190628 12.375470 11.514698 12.545635 41 H 11.133063 9.363933 12.047893 10.426388 11.729320 42 H 9.279292 8.531108 10.408253 9.744912 10.622498 43 H 2.927580 4.311146 4.259460 5.312241 5.292635 44 H 9.750858 8.196789 10.477774 9.042770 10.155918 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323076 3.301016 0.000000 34 H 9.926061 2.578044 1.778475 0.000000 35 H 8.219008 3.061664 4.289494 4.727678 0.000000 36 H 9.955251 2.501203 4.743093 4.520060 1.775665 37 H 9.049645 2.483880 4.905981 4.855764 1.774301 38 H 8.613639 4.033235 2.566672 3.473944 3.486925 39 H 10.381233 4.310303 4.507691 4.621310 3.490963 40 H 13.895282 4.521078 6.125993 4.662536 6.452676 41 H 12.859434 5.808500 6.569964 6.159499 5.525940 42 H 11.905663 4.726893 3.641063 2.544243 6.711924 43 H 6.626661 5.172336 4.590750 5.262999 5.934250 44 H 11.147452 6.857700 4.779904 5.184215 7.047454 45 H 4.583085 6.842664 5.943470 7.047646 6.647618 46 H 4.597652 5.563017 4.412903 5.915817 3.817462 47 H 2.673696 8.957247 7.720616 9.090492 8.141765 48 H 2.673387 8.041580 6.636991 8.267095 6.066377 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983406 4.821882 0.000000 39 H 3.133832 4.672216 2.394668 0.000000 40 H 4.961199 6.180781 6.006825 4.954205 0.000000 41 H 4.505161 6.274351 4.731615 2.501101 4.303187 42 H 6.195796 7.016083 4.496713 5.224891 4.234243 43 H 6.849198 5.674909 6.556671 8.261229 9.376035 44 H 7.091666 8.242645 3.647986 4.460057 6.724184 45 H 7.970145 6.712362 7.409569 9.223226 11.207135 46 H 5.513653 4.974398 4.242885 5.854036 9.416261 47 H 9.700413 8.515551 8.757527 10.637817 13.290357 48 H 7.821856 7.237622 6.324758 7.910421 11.839946 41 42 43 44 45 41 H 0.000000 42 H 5.989798 0.000000 43 H 10.432955 7.587127 0.000000 44 H 5.409291 4.166864 9.274831 0.000000 45 H 11.589693 9.337790 2.281256 10.236703 0.000000 46 H 8.334648 7.935690 4.777576 7.401017 4.298872 47 H 13.105051 11.246536 4.716190 11.429265 2.459456 48 H 10.351874 10.136314 6.332082 8.995920 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1768664189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1226075279 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2579. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2406 904. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1855. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001219 -0.000001694 -0.000001424 2 9 0.000000831 -0.000001201 0.000001036 3 9 -0.000000671 0.000000885 0.000002690 4 8 -0.000000600 0.000000727 0.000000508 5 7 0.000000374 -0.000000557 0.000002371 6 7 0.000000128 -0.000000128 -0.000001394 7 7 -0.000000218 0.000000152 0.000002605 8 7 0.000000242 -0.000000458 0.000003997 9 7 -0.000000770 0.000001247 -0.000003418 10 6 0.000000013 0.000000016 0.000000654 11 6 0.000000184 -0.000000189 -0.000000599 12 6 0.000000507 -0.000000716 0.000001187 13 6 -0.000000161 0.000000276 0.000001093 14 6 -0.000000373 0.000000542 -0.000001278 15 6 0.000000473 -0.000000675 -0.000001101 16 6 0.000000212 -0.000000382 0.000001410 17 6 -0.000000856 0.000001120 0.000001444 18 6 0.000000494 -0.000000707 -0.000001858 19 6 0.000000082 -0.000000171 0.000001850 20 6 -0.000000994 0.000001329 0.000002029 21 6 0.000000632 -0.000000924 0.000003156 22 6 0.000001153 -0.000001608 -0.000001889 23 6 -0.000000495 0.000000701 0.000002152 24 6 0.000000254 -0.000000283 -0.000002197 25 6 -0.000000205 0.000000258 0.000003812 26 6 0.000000657 -0.000000767 -0.000002789 27 6 -0.000000368 0.000000612 -0.000001981 28 6 0.000000315 -0.000000353 -0.000003189 29 6 -0.000000553 0.000000965 -0.000002141 30 6 -0.000000220 0.000000540 -0.000002883 31 6 -0.000000834 0.000000815 -0.000003015 32 1 0.000000543 -0.000000735 -0.000000578 33 1 0.000000550 -0.000000804 0.000000884 34 1 0.000000934 -0.000001362 0.000001102 35 1 -0.000000740 0.000001071 -0.000001309 36 1 -0.000000584 0.000000839 -0.000000887 37 1 -0.000000222 0.000000361 -0.000002081 38 1 -0.000000595 0.000000830 0.000001306 39 1 -0.000001146 0.000001609 0.000001351 40 1 0.000000459 -0.000000682 0.000002006 41 1 -0.000001462 0.000001999 0.000002278 42 1 0.000001016 -0.000001500 0.000003107 43 1 0.000001558 -0.000002104 -0.000002217 44 1 -0.000000580 0.000000712 0.000004228 45 1 0.000001062 -0.000001451 -0.000003041 46 1 -0.000000645 0.000000946 -0.000001433 47 1 0.000000566 -0.000000756 -0.000003579 48 1 -0.000001162 0.000001653 -0.000001975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004228 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000027 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 29 DE= 3.73D-11 DEPred=-7.33D-12 R=-5.09D+00 Trust test=-5.09D+00 RLast= 3.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00135 0.00267 0.00333 0.00366 0.00627 Eigenvalues --- 0.00720 0.01031 0.01236 0.01436 0.01534 Eigenvalues --- 0.01813 0.01892 0.01913 0.02045 0.02059 Eigenvalues --- 0.02122 0.02129 0.02162 0.02167 0.02169 Eigenvalues --- 0.02182 0.02197 0.02204 0.02204 0.02222 Eigenvalues --- 0.02242 0.02245 0.02256 0.02269 0.02426 Eigenvalues --- 0.02482 0.02512 0.02775 0.03222 0.04061 Eigenvalues --- 0.04919 0.05137 0.05383 0.05613 0.05641 Eigenvalues --- 0.05681 0.05893 0.06288 0.06698 0.06776 Eigenvalues --- 0.07884 0.08506 0.08513 0.09152 0.12749 Eigenvalues --- 0.14130 0.15395 0.15667 0.15950 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16011 Eigenvalues --- 0.16057 0.16103 0.16236 0.16340 0.17204 Eigenvalues --- 0.17645 0.19528 0.20526 0.21764 0.22143 Eigenvalues --- 0.22573 0.22782 0.23130 0.23933 0.24098 Eigenvalues --- 0.24435 0.24647 0.24966 0.25000 0.25046 Eigenvalues --- 0.25308 0.25702 0.25851 0.26575 0.27478 Eigenvalues --- 0.28059 0.28714 0.30234 0.31778 0.32112 Eigenvalues --- 0.33169 0.33687 0.34266 0.34451 0.34455 Eigenvalues --- 0.34566 0.34661 0.34894 0.35215 0.35345 Eigenvalues --- 0.35355 0.35408 0.35455 0.35513 0.35552 Eigenvalues --- 0.35587 0.35896 0.35956 0.36199 0.36310 Eigenvalues --- 0.37115 0.40635 0.41566 0.42332 0.42383 Eigenvalues --- 0.43096 0.44529 0.44840 0.45459 0.46291 Eigenvalues --- 0.46535 0.46644 0.47247 0.47430 0.47662 Eigenvalues --- 0.49001 0.49655 0.49707 0.50143 0.52124 Eigenvalues --- 0.52892 0.53770 0.55611 0.56270 0.61414 Eigenvalues --- 0.64730 0.67009 1.25973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.40841222D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35086710D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 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2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09259 0.00000 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-0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.030098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632924 2.627161 2 9 0 -3.562641 -1.018296 1.751375 3 9 0 -6.953619 -0.906255 -1.480879 4 8 0 -0.769910 0.275701 -1.203497 5 7 0 -2.138932 1.986193 0.764068 6 7 0 1.556362 -1.068370 0.257618 7 7 0 -1.855374 2.696714 -0.349267 8 7 0 -3.726542 3.486161 0.631538 9 7 0 8.613717 0.927782 -1.745951 10 6 0 -1.497854 -0.216114 -0.101703 11 6 0 -0.873061 -1.582481 0.305146 12 6 0 -1.381962 0.793746 1.068172 13 6 0 -2.971753 -0.418652 -0.466329 14 6 0 -0.802275 -2.536196 -0.888771 15 6 0 0.489347 -1.405877 0.914314 16 6 0 -3.934341 -0.803527 0.467704 17 6 0 -3.417784 -0.208119 -1.772174 18 6 0 2.655956 -0.964153 1.077937 19 6 0 -5.274488 -0.974045 0.158769 20 6 0 -4.752335 -0.368048 -2.134219 21 6 0 -3.261072 2.458893 1.325330 22 6 0 2.411909 -1.233588 2.402324 23 6 0 -5.660342 -0.748620 -1.156065 24 6 0 3.943099 -0.572113 0.491572 25 6 0 -2.836251 3.584666 -0.383327 26 6 0 5.139616 -0.645061 1.221749 27 6 0 3.982971 -0.109263 -0.832938 28 6 0 6.342532 -0.258843 0.652479 29 6 0 5.180502 0.278115 -1.414060 30 6 0 6.367932 0.206282 -0.671325 31 6 0 7.605667 0.603758 -1.263605 32 1 0 -1.531023 -2.008843 1.069248 33 1 0 -0.331471 1.063783 1.198724 34 1 0 -1.765585 0.383500 2.000911 35 1 0 -0.133812 -2.135211 -1.652079 36 1 0 -1.794025 -2.674824 -1.327275 37 1 0 -0.424459 -3.511214 -0.570282 38 1 0 -0.985477 1.225345 -1.277962 39 1 0 -2.686378 0.083309 -2.517775 40 1 0 -5.988713 -1.269647 0.918538 41 1 0 -5.088777 -0.202663 -3.151975 42 1 0 -3.687184 2.036028 2.224037 43 1 0 3.095208 -1.209228 3.239882 44 1 0 -2.900711 4.328099 -1.165746 45 1 0 5.137248 -1.017483 2.241129 46 1 0 3.057521 -0.055922 -1.396237 47 1 0 7.264162 -0.319608 1.222238 48 1 0 5.204161 0.637934 -2.437744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771106 4.686017 0.000000 4 O 4.545661 4.266737 6.301763 0.000000 5 N 4.998358 3.468238 6.048740 2.944710 0.000000 6 N 2.562172 5.332730 8.687257 3.058255 4.821000 7 N 5.869811 4.596602 6.344607 2.787337 1.350837 8 N 7.094582 4.644462 5.845481 4.734563 2.188144 9 N 9.345230 12.817261 15.677241 9.421885 11.092334 10 C 3.815790 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395722 3.814246 12 C 3.593751 2.916439 6.358540 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826791 14 C 3.952736 4.110232 6.391114 2.829640 4.997052 15 C 1.749184 4.155658 7.834814 2.983045 4.293782 16 C 5.235002 1.353551 3.594936 3.737816 3.330745 17 C 6.233253 3.618393 3.615851 2.751129 3.589288 18 C 2.536736 6.255189 9.944587 4.298689 5.638617 19 C 6.554716 2.338541 2.347876 4.869174 4.354436 20 C 7.394373 4.115342 2.358425 4.140093 4.557675 21 C 5.884007 3.516148 5.730090 4.167395 1.340768 22 C 1.712529 6.013761 10.143940 5.040224 5.810423 23 C 7.505942 3.595314 1.342728 4.996780 4.854528 24 C 3.975737 7.623799 11.078839 5.079812 6.603808 25 C 7.016589 5.125607 6.190776 3.986439 2.087555 26 C 4.702765 8.726344 12.394303 6.453845 7.753079 27 C 4.966842 8.027532 10.984718 4.782821 6.664762 28 C 6.077139 9.994838 13.481765 7.370021 8.774273 29 C 6.285549 9.388462 12.191969 5.954137 7.825337 30 C 6.759510 10.294918 13.392417 7.157989 8.808812 31 C 8.184058 11.681278 14.638994 8.382214 10.048870 32 H 2.797430 2.360922 6.092897 3.311163 4.052531 33 H 3.241601 3.883418 7.410410 2.565924 2.075255 34 H 3.293329 2.292751 6.379814 3.357263 2.058590 35 H 4.400724 4.958615 6.931768 2.533445 5.181143 36 H 4.822400 3.917929 5.456449 3.125656 5.120327 37 H 3.893444 4.631729 7.088366 3.854999 5.911124 38 H 5.145172 4.566462 6.340632 0.976647 2.465611 39 H 6.426975 4.495221 4.501525 2.331779 3.832905 40 H 6.972897 2.577328 2.611571 5.841835 5.044320 41 H 8.347080 5.199730 2.601008 4.762144 5.369178 42 H 5.780788 3.093188 5.749177 4.832932 2.128633 43 H 2.449401 6.824885 11.106588 6.073530 6.613365 44 H 7.958279 6.126311 6.627506 4.578610 3.128740 45 H 4.435313 8.713663 12.651276 6.959331 8.009156 46 H 4.893345 7.393252 10.047545 3.846602 5.986675 47 H 6.780769 10.862219 14.484347 8.413376 9.692514 48 H 7.109451 9.856401 12.292751 6.110982 8.123449 6 7 8 9 10 6 N 0.000000 7 N 5.117041 0.000000 8 N 6.985173 2.255322 0.000000 9 N 7.602971 10.708954 12.824966 0.000000 10 C 3.191189 2.945110 4.383096 10.308051 0.000000 11 C 2.483681 4.438998 5.825806 10.025337 1.556551 12 C 3.571865 2.419616 3.596777 10.385126 1.549792 13 C 4.631421 3.311421 4.125843 11.733432 1.531781 14 C 3.005310 5.365019 6.865236 10.069498 2.546780 15 C 1.297568 4.891381 6.464187 8.861623 2.529189 16 C 5.501100 4.152256 4.297842 12.858906 2.570165 17 C 5.440791 3.592192 4.418242 12.085030 2.544930 18 C 1.375824 5.982554 7.793641 6.859204 4.382379 19 C 6.832217 5.042114 4.744796 14.146630 3.860735 20 C 6.783141 4.579433 4.853514 13.434332 3.840033 21 C 6.065416 2.199277 1.324118 12.360731 3.507282 22 C 2.314956 6.420920 7.943065 7.768019 4.753067 23 C 7.360812 5.196059 4.986830 14.384263 4.326840 24 C 2.448983 6.709286 8.678282 5.391740 5.484768 25 C 6.430910 1.323533 1.353615 11.832901 4.039375 26 C 3.734762 7.909831 9.799189 4.832231 6.781705 27 C 2.828008 6.495668 8.631822 4.832480 5.530421 28 C 4.870182 8.771800 10.742986 3.509818 7.876692 29 C 4.212116 7.515781 9.685632 3.509869 6.824001 30 C 5.063485 8.598182 10.693618 2.592090 7.897688 31 C 6.457880 9.732819 11.845622 1.163535 9.213918 32 H 3.327939 4.925409 5.933546 10.929998 2.141520 33 H 2.999278 2.717539 4.209053 9.418386 2.165571 34 H 4.022727 3.298841 3.917530 11.048309 2.202771 35 H 2.764377 5.292315 7.051414 9.268765 2.819080 36 H 4.039514 5.460190 6.747540 11.021576 2.763150 37 H 3.252162 6.374538 7.830158 10.137825 3.497060 38 H 3.752343 1.945282 4.033723 9.615201 1.929746 39 H 5.199040 3.496124 4.751791 11.357861 2.709178 40 H 7.576641 5.867183 5.274229 15.005304 4.724260 41 H 7.518819 5.168797 5.456930 13.820750 4.711589 42 H 6.403036 3.227062 2.154179 12.973094 3.908245 43 H 3.358837 7.255800 8.682535 7.738170 5.766167 44 H 7.142363 2.102567 2.149672 12.020019 4.873404 45 H 4.093855 8.330797 10.071761 5.636195 7.082064 46 H 2.452298 5.727974 7.917180 5.653431 4.738451 47 H 5.836961 9.733127 11.645960 3.491050 8.862080 48 H 4.845914 7.644433 9.863587 3.491083 7.148671 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905659 3.060896 0.000000 15 C 1.502808 2.892025 3.854867 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827793 4.486792 17 C 3.560863 3.635364 1.395886 3.611264 4.890553 18 C 3.665174 4.403985 5.861180 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851633 5.829161 20 C 4.740687 4.792128 2.440265 4.674931 6.151900 21 C 4.803757 2.523866 3.402060 5.991564 5.401021 22 C 3.912916 4.503720 6.154438 4.781116 2.437232 23 C 5.074299 5.062673 2.795197 5.183405 6.522049 24 C 4.924530 5.527596 6.982571 5.318039 3.578027 25 C 5.570235 3.465695 4.006470 6.469736 6.135878 26 C 6.153959 6.680174 8.288255 6.583065 4.722114 27 C 5.200640 5.762998 6.971248 5.365790 4.115763 28 C 7.344212 7.806956 9.382600 7.655720 5.970262 29 C 6.562250 7.035147 8.236683 6.632488 5.501281 30 C 7.522311 7.964410 9.362814 7.679866 6.298498 31 C 8.895474 9.287128 10.656584 8.982945 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187975 2.617986 34 H 2.745414 1.088793 2.861042 4.219342 3.076894 35 H 2.163962 4.187653 3.522284 1.090995 2.739823 36 H 2.169374 4.235438 2.686742 1.093193 3.442199 37 H 2.165093 4.704681 4.007924 1.093087 2.733406 38 H 3.225331 2.418228 2.703102 3.786056 3.728875 39 H 3.745912 3.881397 2.131157 3.614596 4.907356 40 H 5.161783 5.049963 3.426966 5.636457 6.479493 41 H 5.623864 5.704643 3.426534 5.379737 7.006989 42 H 4.969411 2.862401 3.711518 6.238390 5.568258 43 H 4.949662 5.364073 7.153253 5.830694 3.498206 44 H 6.419490 4.448443 4.798528 7.183223 6.978369 45 H 6.339643 6.867058 8.569996 6.883364 4.849152 46 H 4.546930 5.148229 6.111337 4.615984 3.708982 47 H 8.285549 8.718874 10.374730 8.627690 6.868255 48 H 7.027540 7.462758 8.476345 6.967904 6.135384 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620438 6.751669 0.000000 19 C 1.385825 2.786133 7.983540 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439796 4.090482 6.840297 4.147261 4.709983 22 C 6.648503 7.243158 1.373373 8.011342 8.523836 23 C 2.370383 2.387635 8.613827 1.388700 1.387839 24 C 7.880875 7.709710 1.467739 9.232346 9.085538 25 C 4.602857 4.080722 7.279518 5.198145 4.728737 26 C 9.106612 9.076540 2.508200 10.473381 10.449400 27 C 8.053415 7.460771 2.478558 9.350501 8.835489 28 C 10.292956 10.057101 3.777476 11.649482 11.440004 29 C 9.369704 8.619466 3.758539 10.646526 9.979851 30 C 10.414122 9.856157 4.267154 11.731504 11.230773 31 C 11.753708 11.065001 5.695683 13.054156 12.426689 32 H 2.755101 3.856962 4.315350 3.989149 4.830245 33 H 4.123337 4.468702 3.612732 5.446804 5.718627 34 H 2.909168 4.161242 4.713605 4.189130 5.156045 35 H 4.550921 3.809538 4.075189 5.572614 4.968509 36 H 3.362239 2.986496 5.339828 4.149048 3.837183 37 H 4.552829 4.616814 4.323551 5.521913 5.572782 38 H 3.982395 2.866213 4.858415 5.029625 4.178672 39 H 3.355141 1.084345 6.524328 3.870426 2.149189 40 H 2.154289 3.869942 8.651533 1.083857 3.414797 41 H 3.846535 2.167049 8.857365 3.404489 1.084607 42 H 3.347965 4.591130 7.109856 3.980630 5.090043 43 H 7.567306 8.279009 2.219687 8.921905 9.548428 44 H 5.483624 4.605691 7.994910 5.958346 5.140063 45 H 9.245785 9.484210 2.740926 10.618021 10.833711 46 H 7.274567 6.487994 2.666023 8.525454 7.850853 47 H 11.234321 11.094273 4.655301 12.600675 12.476553 48 H 9.696992 8.688885 4.628180 10.915239 10.011791 21 22 23 24 25 21 C 0.000000 22 C 6.853980 0.000000 23 C 4.711895 8.835075 0.000000 24 C 7.860168 2.536349 9.745354 0.000000 25 C 2.089820 7.649745 5.229721 8.000241 0.000000 26 C 8.956385 3.029935 11.059105 1.403614 9.169587 27 C 7.983089 3.768191 9.669884 1.403619 7.768465 28 C 10.003402 4.411563 12.148238 2.425141 10.004775 29 C 9.138941 4.951276 10.892412 2.426002 8.732928 30 C 10.088539 5.212548 12.075851 2.799651 9.808844 31 C 11.323874 6.617401 13.335197 4.228206 10.894694 32 H 4.797845 4.233772 4.857103 5.688929 5.924605 33 H 3.247295 3.775274 6.101369 4.631216 3.889944 34 H 2.645780 4.497506 5.139778 5.981670 4.132600 35 H 6.304801 4.871530 5.719370 4.864125 6.452124 36 H 5.961844 5.803184 4.322959 6.375279 6.415488 37 H 6.876183 4.697760 5.948910 5.370419 7.496879 38 H 3.671118 5.579703 5.075998 5.536512 3.129239 39 H 4.554463 7.206533 3.375028 7.309974 4.103393 40 H 4.637619 8.530730 2.164087 9.965427 5.932724 41 H 5.520022 9.390065 2.146722 9.746113 5.204147 42 H 1.080769 6.922507 4.803406 8.247730 3.149717 43 H 7.584387 1.081201 9.807964 2.945852 8.443416 44 H 3.135163 8.478644 5.778298 8.578841 1.081215 45 H 9.135408 2.738642 11.322595 2.164555 9.573100 46 H 7.325015 4.028992 8.748637 2.148145 7.001173 47 H 10.886288 5.076645 13.148505 3.409852 10.947125 48 H 9.441229 5.892837 11.027359 3.411068 8.806367 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810329 6.134398 8.076451 7.512760 8.386290 33 H 5.731794 4.911017 6.825690 6.150265 7.008166 34 H 7.024730 6.428017 8.244540 7.740883 8.563081 35 H 6.187768 4.660832 7.125642 5.841467 6.979767 36 H 7.661125 6.340359 8.715500 7.574392 8.680356 37 H 6.510386 5.573840 7.606920 6.818105 7.743808 38 H 6.874863 5.163787 7.721991 6.239797 7.448431 39 H 8.704065 6.881568 9.575427 7.946317 9.241485 40 H 11.149966 10.190615 12.375464 11.514684 12.545625 41 H 11.133068 9.363934 12.047898 10.426389 11.729324 42 H 9.279290 8.531040 10.408239 9.744838 10.622450 43 H 2.927584 4.311138 4.259460 5.312233 5.292630 44 H 9.750862 8.196708 10.477764 9.042679 10.155864 45 H 1.085283 3.406921 2.133555 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323031 3.301018 0.000000 34 H 9.926023 2.578046 1.778475 0.000000 35 H 8.219026 3.061664 4.289488 4.727676 0.000000 36 H 9.955268 2.501204 4.743091 4.520063 1.775665 37 H 9.049674 2.483880 4.905978 4.855764 1.774301 38 H 8.613613 4.033235 2.566672 3.473943 3.486923 39 H 10.381233 4.310299 4.507692 4.621309 3.490968 40 H 13.895271 4.521075 6.125992 4.662534 6.452684 41 H 12.859438 5.808496 6.569964 6.159499 5.525949 42 H 11.905609 4.726897 3.641063 2.544244 6.711927 43 H 6.626655 5.172335 4.590755 5.262998 5.934248 44 H 11.147388 6.857702 4.779903 5.184215 7.047455 45 H 4.583086 6.842656 5.943498 7.047664 6.647591 46 H 4.597651 5.563026 4.412803 5.915747 3.817526 47 H 2.673696 8.957243 7.720620 9.090491 8.141753 48 H 2.673387 8.041587 6.636902 8.267028 6.066429 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983402 4.821881 0.000000 39 H 3.133828 4.672216 2.394671 0.000000 40 H 4.961210 6.180787 6.006826 4.954205 0.000000 41 H 4.505164 6.274353 4.731617 2.501101 4.303187 42 H 6.195805 7.016088 4.496713 5.224893 4.234247 43 H 6.849196 5.674904 6.556680 8.261235 9.376028 44 H 7.091669 8.242647 3.647985 4.460063 6.724191 45 H 7.970121 6.712325 7.409592 9.223234 11.207133 46 H 5.513701 4.974478 4.242814 5.854026 9.416244 47 H 9.700403 8.515537 8.757536 10.637824 13.290354 48 H 7.821900 7.237693 6.324695 7.910413 11.839929 41 42 43 44 45 41 H 0.000000 42 H 5.989801 0.000000 43 H 10.432958 7.587125 0.000000 44 H 5.409301 4.166864 9.274837 0.000000 45 H 11.589698 9.337817 2.281272 10.236740 0.000000 46 H 8.334646 7.935597 4.777566 7.400899 4.298872 47 H 13.105057 11.246538 4.716194 11.429274 2.459457 48 H 10.351874 10.136217 6.332071 8.995791 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1774284213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1231695366 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3454 3297. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001274 -0.000001767 -0.000001362 2 9 0.000000851 -0.000001208 0.000001041 3 9 -0.000000564 0.000000893 0.000002720 4 8 -0.000000528 0.000000752 0.000000707 5 7 0.000000464 -0.000000635 0.000002305 6 7 0.000000155 -0.000000186 -0.000001430 7 7 -0.000000156 0.000000244 0.000002726 8 7 0.000000285 -0.000000537 0.000004147 9 7 -0.000000782 0.000001237 -0.000003421 10 6 0.000000010 0.000000094 0.000000457 11 6 0.000000130 -0.000000247 -0.000000589 12 6 0.000000451 -0.000000680 0.000001222 13 6 -0.000000254 0.000000241 0.000001198 14 6 -0.000000370 0.000000553 -0.000001331 15 6 0.000000427 -0.000000561 -0.000001124 16 6 0.000000166 -0.000000354 0.000001239 17 6 -0.000000825 0.000001110 0.000001510 18 6 0.000000484 -0.000000715 -0.000001852 19 6 0.000000271 -0.000000182 0.000001995 20 6 -0.000000910 0.000001359 0.000002009 21 6 0.000000475 -0.000000806 0.000003125 22 6 0.000001170 -0.000001520 -0.000001932 23 6 -0.000000749 0.000000667 0.000002082 24 6 0.000000262 -0.000000303 -0.000002148 25 6 -0.000000264 0.000000192 0.000003664 26 6 0.000000591 -0.000000751 -0.000002753 27 6 -0.000000367 0.000000579 -0.000002024 28 6 0.000000334 -0.000000395 -0.000003008 29 6 -0.000000737 0.000000952 -0.000002237 30 6 -0.000000300 0.000000513 -0.000002864 31 6 -0.000000583 0.000000883 -0.000003102 32 1 0.000000555 -0.000000747 -0.000000602 33 1 0.000000566 -0.000000821 0.000000886 34 1 0.000000957 -0.000001340 0.000001098 35 1 -0.000000743 0.000001059 -0.000001310 36 1 -0.000000570 0.000000851 -0.000000872 37 1 -0.000000226 0.000000365 -0.000002063 38 1 -0.000000625 0.000000800 0.000001280 39 1 -0.000001175 0.000001612 0.000001338 40 1 0.000000417 -0.000000688 0.000001973 41 1 -0.000001480 0.000002003 0.000002261 42 1 0.000001064 -0.000001520 0.000003076 43 1 0.000001518 -0.000002131 -0.000002204 44 1 -0.000000565 0.000000712 0.000004232 45 1 0.000001073 -0.000001396 -0.000003065 46 1 -0.000000637 0.000000915 -0.000001413 47 1 0.000000588 -0.000000726 -0.000003584 48 1 -0.000001129 0.000001631 -0.000002000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004232 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000033 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 30 DE= -2.59D-11 DEPred=-1.03D-11 R= 2.52D+00 Trust test= 2.52D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00121 0.00226 0.00355 0.00367 0.00640 Eigenvalues --- 0.00713 0.01037 0.01271 0.01431 0.01534 Eigenvalues --- 0.01812 0.01897 0.01916 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02165 0.02168 0.02170 Eigenvalues --- 0.02182 0.02197 0.02204 0.02205 0.02223 Eigenvalues --- 0.02243 0.02246 0.02256 0.02269 0.02427 Eigenvalues --- 0.02482 0.02512 0.02776 0.03211 0.04068 Eigenvalues --- 0.04914 0.05153 0.05396 0.05621 0.05643 Eigenvalues --- 0.05681 0.05892 0.06297 0.06704 0.06778 Eigenvalues --- 0.07885 0.08521 0.08544 0.09161 0.12778 Eigenvalues --- 0.14577 0.15448 0.15680 0.15952 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16011 Eigenvalues --- 0.16057 0.16106 0.16235 0.16340 0.17216 Eigenvalues --- 0.17725 0.19528 0.20532 0.21840 0.22138 Eigenvalues --- 0.22607 0.22780 0.23239 0.23971 0.24106 Eigenvalues --- 0.24511 0.24650 0.24963 0.24999 0.25052 Eigenvalues --- 0.25305 0.25699 0.25877 0.26584 0.27494 Eigenvalues --- 0.28037 0.28714 0.30250 0.31891 0.32168 Eigenvalues --- 0.33184 0.33703 0.34261 0.34452 0.34464 Eigenvalues --- 0.34609 0.34663 0.34896 0.35285 0.35345 Eigenvalues --- 0.35355 0.35418 0.35473 0.35515 0.35565 Eigenvalues --- 0.35592 0.35899 0.35959 0.36256 0.36304 Eigenvalues --- 0.37130 0.41029 0.41601 0.42332 0.42495 Eigenvalues --- 0.43111 0.44604 0.44883 0.45461 0.46291 Eigenvalues --- 0.46534 0.46799 0.47309 0.47437 0.47711 Eigenvalues --- 0.49029 0.49666 0.49710 0.50679 0.52158 Eigenvalues --- 0.52960 0.53813 0.55741 0.56320 0.61536 Eigenvalues --- 0.64585 0.67226 1.26057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.75853605D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39266 0.60734 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 0.00000 3.30548 R2 3.23621 0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 -0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 0.00000 -0.00000 0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 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-3.13838 D115 3.13886 0.00000 0.00000 -0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 -0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.615353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632913 2.627160 2 9 0 -3.562644 -1.018306 1.751369 3 9 0 -6.953614 -0.906258 -1.480894 4 8 0 -0.769908 0.275716 -1.203487 5 7 0 -2.138943 1.986192 0.764083 6 7 0 1.556365 -1.068367 0.257616 7 7 0 -1.855386 2.696720 -0.349247 8 7 0 -3.726561 3.486152 0.631557 9 7 0 8.613725 0.927752 -1.745963 10 6 0 -1.497854 -0.216107 -0.101699 11 6 0 -0.873059 -1.582475 0.305144 12 6 0 -1.381969 0.793746 1.068182 13 6 0 -2.971752 -0.418647 -0.466331 14 6 0 -0.802270 -2.536184 -0.888778 15 6 0 0.489349 -1.405871 0.914313 16 6 0 -3.934342 -0.803531 0.467698 17 6 0 -3.417780 -0.208108 -1.772175 18 6 0 2.655958 -0.964148 1.077936 19 6 0 -5.274487 -0.974052 0.158758 20 6 0 -4.752330 -0.368040 -2.134225 21 6 0 -3.261088 2.458883 1.325344 22 6 0 2.411910 -1.233578 2.402323 23 6 0 -5.660338 -0.748620 -1.156075 24 6 0 3.943103 -0.572114 0.491570 25 6 0 -2.836269 3.584667 -0.383306 26 6 0 5.139614 -0.645027 1.221759 27 6 0 3.982981 -0.109304 -0.832954 28 6 0 6.342532 -0.258817 0.652486 29 6 0 5.180514 0.278066 -1.414079 30 6 0 6.367938 0.206267 -0.671332 31 6 0 7.605674 0.603734 -1.263615 32 1 0 -1.531019 -2.008843 1.069243 33 1 0 -0.331479 1.063786 1.198738 34 1 0 -1.765593 0.383493 2.000918 35 1 0 -0.133808 -2.135194 -1.652084 36 1 0 -1.794019 -2.674812 -1.327283 37 1 0 -0.424452 -3.511202 -0.570294 38 1 0 -0.985481 1.225359 -1.277950 39 1 0 -2.686374 0.083325 -2.517773 40 1 0 -5.988713 -1.269660 0.918524 41 1 0 -5.088769 -0.202650 -3.151981 42 1 0 -3.687199 2.036012 2.224049 43 1 0 3.095208 -1.209220 3.239882 44 1 0 -2.900730 4.328103 -1.165721 45 1 0 5.137242 -1.017414 2.241152 46 1 0 3.057535 -0.055989 -1.396262 47 1 0 7.264158 -0.319555 1.222255 48 1 0 5.204178 0.637852 -2.437774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545654 4.266736 6.301764 0.000000 5 N 4.998350 3.468236 6.048739 2.944710 0.000000 6 N 2.562172 5.332734 8.687257 3.058256 4.821010 7 N 5.869803 4.596600 6.344604 2.787337 1.350837 8 N 7.094574 4.644458 5.845475 4.734563 2.188144 9 N 9.345231 12.817271 15.677241 9.421890 11.092363 10 C 3.815786 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395721 3.814246 12 C 3.593744 2.916439 6.358539 2.409037 1.444788 13 C 4.998381 2.372116 4.137913 2.423562 2.826790 14 C 3.952740 4.110231 6.391110 2.829641 4.997052 15 C 1.749184 4.155661 7.834815 2.983042 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233251 3.618393 3.615851 2.751130 3.589288 18 C 2.536736 6.255194 9.944588 4.298688 5.638624 19 C 6.554718 2.338541 2.347876 4.869175 4.354434 20 C 7.394372 4.115342 2.358425 4.140094 4.557674 21 C 5.884000 3.516145 5.730087 4.167396 1.340768 22 C 1.712529 6.013765 10.143941 5.040219 5.810422 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623805 11.078840 5.079813 6.603822 25 C 7.016581 5.125604 6.190770 3.986440 2.087555 26 C 4.702765 8.726346 12.394303 6.453840 7.753075 27 C 4.966844 8.027544 10.984720 4.782833 6.664802 28 C 6.077139 9.994842 13.481765 7.370018 8.774277 29 C 6.285551 9.388474 12.191970 5.954148 7.825378 30 C 6.759511 10.294927 13.392418 7.157993 8.808836 31 C 8.184059 11.681287 14.638994 8.382219 10.048896 32 H 2.797432 2.360923 6.092899 3.311163 4.052530 33 H 3.241592 3.883418 7.410409 2.565923 2.075255 34 H 3.293323 2.292751 6.379814 3.357263 2.058590 35 H 4.400727 4.958614 6.931764 2.533446 5.181144 36 H 4.822404 3.917926 5.456445 3.125659 5.120326 37 H 3.893451 4.631728 7.088363 3.854999 5.911124 38 H 5.145165 4.566462 6.340630 0.976646 2.465612 39 H 6.426972 4.495221 4.501525 2.331780 3.832905 40 H 6.972900 2.577328 2.611570 5.841835 5.044319 41 H 8.347079 5.199730 2.601008 4.762145 5.369177 42 H 5.780781 3.093185 5.749175 4.832932 2.128633 43 H 2.449400 6.824889 11.106589 6.073524 6.613363 44 H 7.958270 6.126307 6.627498 4.578611 3.128740 45 H 4.435313 8.713662 12.651276 6.959321 8.009136 46 H 4.893347 7.393268 10.047548 3.846624 5.986734 47 H 6.780769 10.862221 14.484345 8.413370 9.692507 48 H 7.109453 9.856416 12.292754 6.110999 8.123505 6 7 8 9 10 6 N 0.000000 7 N 5.117051 0.000000 8 N 6.985183 2.255322 0.000000 9 N 7.602970 10.708985 12.825002 0.000000 10 C 3.191193 2.945110 4.383095 10.308058 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556551 12 C 3.571875 2.419616 3.596777 10.385147 1.549792 13 C 4.631423 3.311419 4.125840 11.733437 1.531781 14 C 3.005306 5.365019 6.865233 10.069488 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501103 4.152254 4.297837 12.858912 2.570165 17 C 5.440792 3.592190 4.418239 12.085031 2.544930 18 C 1.375824 5.982561 7.793649 6.859204 4.382381 19 C 6.832219 5.042111 4.744790 14.146634 3.860735 20 C 6.783141 4.579430 4.853509 13.434331 3.840033 21 C 6.065426 2.199277 1.324117 12.360764 3.507281 22 C 2.314956 6.420919 7.943065 7.768021 4.753065 23 C 7.360813 5.196056 4.986825 14.384265 4.326840 24 C 2.448983 6.709301 8.678298 5.391741 5.484772 25 C 6.430920 1.323533 1.353615 11.832937 4.039373 26 C 3.734764 7.909827 9.799186 4.832231 6.781704 27 C 2.828005 6.495712 8.631867 4.832480 5.530434 28 C 4.870183 8.771803 10.742991 3.509818 7.876692 29 C 4.212113 7.515826 9.685682 3.509869 6.824013 30 C 5.063484 8.598207 10.693647 2.592090 7.897695 31 C 6.457880 9.732848 11.845656 1.163535 9.213926 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999290 2.717540 4.209053 9.418410 2.165571 34 H 4.022735 3.298842 3.917529 11.048329 2.202771 35 H 2.764373 5.292316 7.051413 9.268753 2.819080 36 H 4.039511 5.460190 6.747536 11.021566 2.763150 37 H 3.252155 6.374538 7.830156 10.137808 3.497059 38 H 3.752349 1.945283 4.033723 9.615215 1.929745 39 H 5.199039 3.496123 4.751789 11.357860 2.709179 40 H 7.576643 5.867180 5.274223 15.005310 4.724261 41 H 7.518818 5.168794 5.456925 13.820747 4.711589 42 H 6.403045 3.227062 2.154179 12.973125 3.908244 43 H 3.358837 7.255797 8.682535 7.738174 5.766165 44 H 7.142372 2.102567 2.149672 12.020057 4.873403 45 H 4.093860 8.330775 10.071738 5.636195 7.082058 46 H 2.452292 5.728040 7.917246 5.653431 4.738471 47 H 5.836964 9.733120 11.645954 3.491050 8.862077 48 H 4.845911 7.644496 9.863656 3.491083 7.148687 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827791 4.486793 17 C 3.560862 3.635364 1.395886 3.611263 4.890553 18 C 3.665174 4.403992 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851630 5.829162 20 C 4.740687 4.792128 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402058 5.991562 5.401023 22 C 3.912916 4.503720 6.154437 4.781117 2.437232 23 C 5.074299 5.062673 2.795197 5.183402 6.522050 24 C 4.924530 5.527607 6.982574 5.318035 3.578027 25 C 5.570235 3.465695 4.006467 6.469735 6.135879 26 C 6.153961 6.680173 8.288254 6.583071 4.722116 27 C 5.200637 5.763030 6.971256 5.365770 4.115762 28 C 7.344213 7.806959 9.382600 7.655722 5.970263 29 C 6.562247 7.035178 8.236691 6.632469 5.501280 30 C 7.522310 7.964428 9.362818 7.679857 6.298498 31 C 8.895473 9.287148 10.656588 8.982935 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617989 34 H 2.745414 1.088793 2.861042 4.219342 3.076897 35 H 2.163962 4.187654 3.522282 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786057 3.728875 39 H 3.745912 3.881397 2.131157 3.614595 4.907355 40 H 5.161783 5.049963 3.426966 5.636454 6.479495 41 H 5.623863 5.704643 3.426534 5.379735 7.006988 42 H 4.969409 2.862400 3.711517 6.238388 5.568260 43 H 4.949662 5.364072 7.153252 5.830695 3.498206 44 H 6.419489 4.448443 4.798524 7.183222 6.978369 45 H 6.339648 6.867043 8.569992 6.883380 4.849156 46 H 4.546924 5.148275 6.111350 4.615951 3.708979 47 H 8.285551 8.718870 10.374728 8.627697 6.868256 48 H 7.027536 7.462799 8.476356 6.967877 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620441 6.751668 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439793 4.090480 6.840306 4.147257 4.709981 22 C 6.648505 7.243156 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880879 7.709710 1.467739 9.232349 9.085537 25 C 4.602853 4.080718 7.279526 5.198140 4.728731 26 C 9.106613 9.076537 2.508201 10.473382 10.449398 27 C 8.053424 7.460775 2.478558 9.350508 8.835491 28 C 10.292958 10.057099 3.777476 11.649483 11.440002 29 C 9.369713 8.619469 3.758539 10.646533 9.979852 30 C 10.414128 9.856158 4.267155 11.731508 11.230773 31 C 11.753715 11.065002 5.695683 13.054161 12.426688 32 H 2.755103 3.856963 4.315350 3.989151 4.830247 33 H 4.123338 4.468701 3.612740 5.446804 5.718627 34 H 2.909169 4.161243 4.713612 4.189131 5.156046 35 H 4.550919 3.809534 4.075187 5.572610 4.968505 36 H 3.362235 2.986495 5.339827 4.149043 3.837180 37 H 4.552827 4.616813 4.323548 5.521910 5.572780 38 H 3.982394 2.866211 4.858417 5.029624 4.178670 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651537 1.083857 3.414797 41 H 3.846535 2.167049 8.857363 3.404489 1.084607 42 H 3.347963 4.591130 7.109864 3.980627 5.090042 43 H 7.567308 8.279007 2.219687 8.921907 9.548427 44 H 5.483619 4.605686 7.994917 5.958340 5.140057 45 H 9.245784 9.484206 2.740927 10.618020 10.833709 46 H 7.274580 6.488001 2.666022 8.525464 7.850857 47 H 11.234321 11.094270 4.655302 12.600675 12.476550 48 H 9.697004 8.688891 4.628180 10.915248 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711892 8.835076 0.000000 24 C 7.860183 2.536349 9.745356 0.000000 25 C 2.089819 7.649744 5.229715 8.000256 0.000000 26 C 8.956382 3.029934 11.059105 1.403614 9.169583 27 C 7.983130 3.768193 9.669888 1.403619 7.768511 28 C 10.003407 4.411562 12.148238 2.425141 10.004779 29 C 9.138985 4.951279 10.892416 2.426003 8.732978 30 C 10.088565 5.212550 12.075853 2.799651 9.808872 31 C 11.323904 6.617403 13.335198 4.228206 10.894727 32 H 4.797844 4.233772 4.857105 5.688929 5.924603 33 H 3.247296 3.775273 6.101369 4.631231 3.889945 34 H 2.645779 4.497507 5.139779 5.981682 4.132600 35 H 6.304800 4.871530 5.719366 4.864121 6.452124 36 H 5.961841 5.803185 4.322955 6.375275 6.415485 37 H 6.876181 4.697762 5.948908 5.370412 7.496878 38 H 3.671118 5.579699 5.075996 5.536519 3.129239 39 H 4.554462 7.206530 3.375028 7.309972 4.103390 40 H 4.637615 8.530734 2.164087 9.965431 5.932719 41 H 5.520020 9.390063 2.146722 9.746111 5.204142 42 H 1.080769 6.922508 4.803405 8.247745 3.149717 43 H 7.584387 1.081201 9.807965 2.945853 8.443415 44 H 3.135163 8.478643 5.778291 8.578857 1.081215 45 H 9.135387 2.738639 11.322594 2.164555 9.573077 46 H 7.325075 4.028995 8.748642 2.148144 7.001241 47 H 10.886282 5.076644 13.148503 3.409853 10.947118 48 H 9.441289 5.892840 11.027364 3.411068 8.806437 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134395 8.076453 7.512757 8.386289 33 H 5.731792 4.911057 6.825694 6.150304 7.008188 34 H 7.024729 6.428046 8.244544 7.740912 8.563098 35 H 6.187774 4.660810 7.125644 5.841445 6.979758 36 H 7.661130 6.340341 8.715502 7.574374 8.680348 37 H 6.510395 5.573811 7.606922 6.818076 7.743794 38 H 6.874858 5.163812 7.721990 6.239823 7.448443 39 H 8.704061 6.881570 9.575423 7.946319 9.241484 40 H 11.149968 10.190622 12.375467 11.514692 12.545630 41 H 11.133065 9.363934 12.047895 10.426388 11.729322 42 H 9.279288 8.531079 10.408244 9.744879 10.622475 43 H 2.927581 4.311143 4.259460 5.312238 5.292633 44 H 9.750858 8.196755 10.477768 9.042732 10.155894 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323055 3.301018 0.000000 34 H 9.926043 2.578045 1.778475 0.000000 35 H 8.219016 3.061664 4.289491 4.727677 0.000000 36 H 9.955258 2.501203 4.743092 4.520062 1.775665 37 H 9.049658 2.483879 4.905980 4.855764 1.774301 38 H 8.613627 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310301 4.507692 4.621309 3.490965 40 H 13.895276 4.521077 6.125993 4.662535 6.452681 41 H 12.859435 5.808498 6.569964 6.159499 5.525944 42 H 11.905637 4.726895 3.641063 2.544243 6.711926 43 H 6.626658 5.172335 4.590753 5.262998 5.934249 44 H 11.147423 6.857701 4.779904 5.184215 7.047455 45 H 4.583085 6.842661 5.943478 7.047651 6.647607 46 H 4.597651 5.563020 4.412861 5.915787 3.817487 47 H 2.673696 8.957246 7.720614 9.090489 8.141760 48 H 2.673387 8.041583 6.636953 8.267066 6.066398 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133829 4.672215 2.394669 0.000000 40 H 4.961205 6.180784 6.006825 4.954205 0.000000 41 H 4.505162 6.274351 4.731615 2.501101 4.303187 42 H 6.195800 7.016085 4.496714 5.224893 4.234245 43 H 6.849197 5.674907 6.556676 8.261232 9.376032 44 H 7.091666 8.242645 3.647986 4.460060 6.724185 45 H 7.970137 6.712350 7.409578 9.223229 11.207134 46 H 5.513672 4.974430 4.242856 5.854031 9.416254 47 H 9.700410 8.515548 8.757529 10.637819 13.290355 48 H 7.821873 7.237652 6.324732 7.910417 11.839939 41 42 43 44 45 41 H 0.000000 42 H 5.989800 0.000000 43 H 10.432956 7.587126 0.000000 44 H 5.409295 4.166864 9.274835 0.000000 45 H 11.589695 9.337797 2.281262 10.236716 0.000000 46 H 8.334647 7.935651 4.777572 7.400969 4.298872 47 H 13.105053 11.246533 4.716192 11.429266 2.459457 48 H 10.351874 10.136273 6.332078 8.995866 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1771586251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228997356 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3473 3270. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001246 -0.000001747 -0.000001422 2 9 0.000000847 -0.000001205 0.000001025 3 9 -0.000000642 0.000000887 0.000002697 4 8 -0.000000562 0.000000780 0.000000574 5 7 0.000000486 -0.000000510 0.000002142 6 7 0.000000179 -0.000000168 -0.000001375 7 7 -0.000000294 0.000000220 0.000002777 8 7 0.000000204 -0.000000326 0.000004009 9 7 -0.000000835 0.000001225 -0.000003383 10 6 0.000000008 0.000000057 0.000000592 11 6 0.000000208 -0.000000220 -0.000000584 12 6 0.000000476 -0.000000699 0.000001209 13 6 -0.000000153 0.000000263 0.000001143 14 6 -0.000000378 0.000000557 -0.000001260 15 6 0.000000387 -0.000000611 -0.000001111 16 6 0.000000206 -0.000000388 0.000001422 17 6 -0.000000874 0.000001119 0.000001413 18 6 0.000000612 -0.000000685 -0.000001829 19 6 0.000000054 -0.000000171 0.000001812 20 6 -0.000001012 0.000001325 0.000002045 21 6 0.000000608 -0.000001002 0.000003240 22 6 0.000001163 -0.000001539 -0.000001987 23 6 -0.000000504 0.000000695 0.000002154 24 6 0.000000199 -0.000000304 -0.000002203 25 6 -0.000000092 0.000000084 0.000003680 26 6 0.000000501 -0.000000777 -0.000002828 27 6 -0.000000392 0.000000553 -0.000001821 28 6 0.000000317 -0.000000433 -0.000002975 29 6 -0.000000815 0.000000980 -0.000002277 30 6 -0.000000370 0.000000475 -0.000002778 31 6 -0.000000361 0.000000967 -0.000003242 32 1 0.000000524 -0.000000736 -0.000000579 33 1 0.000000545 -0.000000815 0.000000882 34 1 0.000000937 -0.000001361 0.000001117 35 1 -0.000000737 0.000001073 -0.000001319 36 1 -0.000000594 0.000000838 -0.000000896 37 1 -0.000000220 0.000000354 -0.000002081 38 1 -0.000000599 0.000000807 0.000001298 39 1 -0.000001161 0.000001609 0.000001342 40 1 0.000000458 -0.000000681 0.000002000 41 1 -0.000001452 0.000002000 0.000002290 42 1 0.000000994 -0.000001537 0.000003150 43 1 0.000001532 -0.000002113 -0.000002216 44 1 -0.000000597 0.000000727 0.000004240 45 1 0.000001084 -0.000001442 -0.000003055 46 1 -0.000000624 0.000000952 -0.000001439 47 1 0.000000616 -0.000000748 -0.000003587 48 1 -0.000001119 0.000001670 -0.000002007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004240 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000034 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 31 DE= -2.18D-11 DEPred=-1.62D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00154 0.00271 0.00324 0.00365 0.00626 Eigenvalues --- 0.00718 0.01031 0.01245 0.01438 0.01534 Eigenvalues --- 0.01813 0.01896 0.01914 0.02045 0.02059 Eigenvalues --- 0.02122 0.02129 0.02161 0.02167 0.02170 Eigenvalues --- 0.02182 0.02197 0.02204 0.02205 0.02222 Eigenvalues --- 0.02243 0.02246 0.02256 0.02269 0.02426 Eigenvalues --- 0.02481 0.02512 0.02773 0.03223 0.04057 Eigenvalues --- 0.04913 0.05108 0.05383 0.05612 0.05642 Eigenvalues --- 0.05681 0.05901 0.06287 0.06697 0.06795 Eigenvalues --- 0.07881 0.08511 0.08538 0.09156 0.12733 Eigenvalues --- 0.14083 0.15364 0.15598 0.15952 0.15995 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16011 Eigenvalues --- 0.16059 0.16105 0.16215 0.16337 0.17216 Eigenvalues --- 0.17639 0.19530 0.20538 0.21748 0.22133 Eigenvalues --- 0.22569 0.22775 0.23083 0.23905 0.24117 Eigenvalues --- 0.24402 0.24647 0.24967 0.25001 0.25055 Eigenvalues --- 0.25308 0.25654 0.25850 0.26593 0.27440 Eigenvalues --- 0.28045 0.28717 0.30251 0.31824 0.32087 Eigenvalues --- 0.33170 0.33664 0.34258 0.34449 0.34453 Eigenvalues --- 0.34559 0.34666 0.34900 0.35210 0.35345 Eigenvalues --- 0.35354 0.35415 0.35460 0.35516 0.35548 Eigenvalues --- 0.35592 0.35897 0.35955 0.36215 0.36290 Eigenvalues --- 0.37066 0.40769 0.41600 0.42155 0.42337 Eigenvalues --- 0.43106 0.44564 0.44824 0.45419 0.46285 Eigenvalues --- 0.46532 0.46680 0.47228 0.47432 0.47661 Eigenvalues --- 0.49011 0.49610 0.49693 0.49925 0.52109 Eigenvalues --- 0.52770 0.53727 0.55377 0.56286 0.61367 Eigenvalues --- 0.64389 0.66968 1.25937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.35302668D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54360203D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 -0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 -0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 -0.00000 -0.00000 3.12621 D5 -2.85312 -0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 -0.00000 0.00000 0.00000 0.00000 3.00616 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01163 0.00000 0.00000 -0.00000 -0.00000 -1.01163 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0.00000 -0.00000 -0.00000 3.13915 D30 -0.93661 0.00000 0.00000 0.00000 0.00000 -0.93661 D31 1.22120 -0.00000 0.00000 0.00000 0.00000 1.22120 D32 -3.01189 0.00000 0.00000 0.00000 0.00000 -3.01189 D33 -3.00727 0.00000 0.00000 0.00000 0.00000 -3.00727 D34 -0.84946 -0.00000 0.00000 0.00000 0.00000 -0.84946 D35 1.20064 0.00000 0.00000 0.00000 0.00000 1.20064 D36 1.16884 0.00000 0.00000 0.00000 0.00000 1.16884 D37 -2.95654 -0.00000 0.00000 0.00000 0.00000 -2.95653 D38 -0.90643 0.00000 0.00000 0.00000 0.00000 -0.90643 D39 1.23629 -0.00000 0.00000 -0.00000 -0.00000 1.23629 D40 -0.84481 0.00000 0.00000 -0.00000 -0.00000 -0.84481 D41 -2.95508 -0.00000 0.00000 -0.00000 -0.00000 -2.95509 D42 -2.98970 -0.00000 0.00000 -0.00000 -0.00000 -2.98970 D43 1.21239 0.00000 0.00000 -0.00000 -0.00000 1.21239 D44 -0.89788 -0.00000 0.00000 -0.00000 -0.00000 -0.89788 D45 -0.88608 -0.00000 0.00000 -0.00000 -0.00000 -0.88608 D46 -2.96718 -0.00000 0.00000 -0.00000 -0.00000 -2.96718 D47 1.20573 -0.00000 0.00000 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D66 0.91503 0.00000 0.00000 0.00001 0.00001 0.91504 D67 -0.15531 0.00000 0.00000 0.00001 0.00001 -0.15530 D68 2.99738 0.00000 0.00000 0.00001 0.00001 2.99739 D69 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D70 3.12620 0.00000 0.00000 0.00000 0.00000 3.12620 D71 -3.13802 -0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D73 -3.12841 -0.00000 0.00000 -0.00000 -0.00000 -3.12841 D74 0.01975 0.00000 0.00000 -0.00000 -0.00000 0.01975 D75 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13253 0.00000 0.00000 0.00000 0.00000 -3.13253 D77 3.13663 0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D80 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13572 -0.00000 0.00000 0.00000 0.00000 3.13572 D84 -0.00595 -0.00000 0.00000 0.00000 0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12642 D87 3.13051 -0.00000 0.00000 -0.00000 -0.00000 3.13051 D88 0.00113 0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96778 0.00000 0.00000 0.00004 0.00004 -2.96774 D90 0.17585 0.00000 0.00000 0.00004 0.00004 0.17589 D91 0.18837 0.00000 0.00000 0.00004 0.00004 0.18841 D92 -2.95119 0.00000 0.00000 0.00004 0.00004 -2.95114 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02244 0.00000 0.00000 0.00000 0.00000 0.02244 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-7.950059D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632921 2.627163 2 9 0 -3.562641 -1.018294 1.751376 3 9 0 -6.953618 -0.906260 -1.480879 4 8 0 -0.769909 0.275701 -1.203496 5 7 0 -2.138933 1.986195 0.764066 6 7 0 1.556362 -1.068368 0.257619 7 7 0 -1.855374 2.696715 -0.349269 8 7 0 -3.726545 3.486160 0.631531 9 7 0 8.613717 0.927781 -1.745951 10 6 0 -1.497854 -0.216113 -0.101702 11 6 0 -0.873061 -1.582480 0.305149 12 6 0 -1.381963 0.793748 1.068172 13 6 0 -2.971753 -0.418652 -0.466329 14 6 0 -0.802275 -2.536195 -0.888768 15 6 0 0.489347 -1.405875 0.914316 16 6 0 -3.934341 -0.803527 0.467705 17 6 0 -3.417783 -0.208121 -1.772174 18 6 0 2.655956 -0.964152 1.077938 19 6 0 -5.274488 -0.974047 0.158769 20 6 0 -4.752335 -0.368052 -2.134219 21 6 0 -3.261075 2.458894 1.325325 22 6 0 2.411910 -1.233586 2.402325 23 6 0 -5.660341 -0.748623 -1.156065 24 6 0 3.943099 -0.572113 0.491572 25 6 0 -2.836253 3.584665 -0.383333 26 6 0 5.139618 -0.645075 1.221744 27 6 0 3.982969 -0.109249 -0.832933 28 6 0 6.342535 -0.258858 0.652474 29 6 0 5.180500 0.278128 -1.414055 30 6 0 6.367933 0.206282 -0.671325 31 6 0 7.605667 0.603757 -1.263606 32 1 0 -1.531023 -2.008841 1.069251 33 1 0 -0.331472 1.063786 1.198724 34 1 0 -1.765587 0.383503 2.000911 35 1 0 -0.133812 -2.135211 -1.652076 36 1 0 -1.794025 -2.674824 -1.327271 37 1 0 -0.424459 -3.511213 -0.570278 38 1 0 -0.985477 1.225345 -1.277962 39 1 0 -2.686378 0.083306 -2.517775 40 1 0 -5.988712 -1.269648 0.918539 41 1 0 -5.088776 -0.202668 -3.151975 42 1 0 -3.687188 2.036030 2.224033 43 1 0 3.095210 -1.209226 3.239883 44 1 0 -2.900713 4.328097 -1.165753 45 1 0 5.137253 -1.017509 2.241120 46 1 0 3.057518 -0.055898 -1.396228 47 1 0 7.264167 -0.319634 1.222229 48 1 0 5.204158 0.637958 -2.437735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545661 4.266736 6.301764 0.000000 5 N 4.998360 3.468238 6.048741 2.944710 0.000000 6 N 2.562172 5.332730 8.687256 3.058254 4.821001 7 N 5.869812 4.596603 6.344609 2.787336 1.350837 8 N 7.094584 4.644462 5.845480 4.734561 2.188144 9 N 9.345230 12.817262 15.677242 9.421885 11.092336 10 C 3.815791 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395722 3.814246 12 C 3.593753 2.916439 6.358540 2.409037 1.444788 13 C 4.998384 2.372116 4.137913 2.423562 2.826791 14 C 3.952736 4.110232 6.391112 2.829640 4.997052 15 C 1.749184 4.155658 7.834814 2.983044 4.293783 16 C 5.235003 1.353551 3.594936 3.737816 3.330746 17 C 6.233254 3.618393 3.615851 2.751130 3.589288 18 C 2.536736 6.255190 9.944587 4.298689 5.638619 19 C 6.554717 2.338541 2.347876 4.869175 4.354436 20 C 7.394373 4.115342 2.358425 4.140094 4.557675 21 C 5.884010 3.516148 5.730088 4.167394 1.340768 22 C 1.712529 6.013762 10.143940 5.040224 5.810426 23 C 7.505943 3.595314 1.342728 4.996780 4.854528 24 C 3.975736 7.623799 11.078839 5.079812 6.603810 25 C 7.016591 5.125608 6.190776 3.986438 2.087555 26 C 4.702765 8.726346 12.394304 6.453847 7.753087 27 C 4.966842 8.027530 10.984716 4.782819 6.664756 28 C 6.077139 9.994841 13.481766 7.370023 8.774282 29 C 6.285549 9.388460 12.191968 5.954134 7.825331 30 C 6.759510 10.294919 13.392417 7.157989 8.808814 31 C 8.184058 11.681279 14.638994 8.382214 10.048872 32 H 2.797431 2.360922 6.092897 3.311163 4.052531 33 H 3.241603 3.883417 7.410410 2.565924 2.075255 34 H 3.293332 2.292751 6.379814 3.357263 2.058590 35 H 4.400724 4.958615 6.931767 2.533445 5.181143 36 H 4.822400 3.917929 5.456447 3.125656 5.120327 37 H 3.893444 4.631729 7.088364 3.854999 5.911124 38 H 5.145172 4.566463 6.340632 0.976646 2.465610 39 H 6.426976 4.495221 4.501525 2.331780 3.832905 40 H 6.972897 2.577328 2.611571 5.841835 5.044321 41 H 8.347080 5.199730 2.601008 4.762145 5.369178 42 H 5.780791 3.093188 5.749174 4.832931 2.128633 43 H 2.449401 6.824886 11.106589 6.073529 6.613367 44 H 7.958280 6.126311 6.627506 4.578609 3.128740 45 H 4.435314 8.713667 12.651277 6.959334 8.009170 46 H 4.893344 7.393248 10.047543 3.846596 5.986661 47 H 6.780769 10.862223 14.484348 8.413379 9.692526 48 H 7.109450 9.856398 12.292750 6.110978 8.123439 6 7 8 9 10 6 N 0.000000 7 N 5.117041 0.000000 8 N 6.985174 2.255322 0.000000 9 N 7.602971 10.708955 12.824968 0.000000 10 C 3.191189 2.945110 4.383095 10.308051 0.000000 11 C 2.483681 4.438998 5.825805 10.025337 1.556552 12 C 3.571867 2.419615 3.596777 10.385128 1.549792 13 C 4.631421 3.311421 4.125841 11.733432 1.531781 14 C 3.005310 5.365018 6.865234 10.069499 2.546780 15 C 1.297568 4.891381 6.464188 8.861623 2.529189 16 C 5.501100 4.152257 4.297841 12.858906 2.570165 17 C 5.440791 3.592193 4.418240 12.085031 2.544930 18 C 1.375824 5.982555 7.793644 6.859204 4.382380 19 C 6.832217 5.042116 4.744795 14.146630 3.860735 20 C 6.783140 4.579435 4.853511 13.434332 3.840033 21 C 6.065417 2.199277 1.324118 12.360734 3.507281 22 C 2.314956 6.420922 7.943069 7.768019 4.753068 23 C 7.360812 5.196061 4.986829 14.384264 4.326840 24 C 2.448983 6.709288 8.678284 5.391741 5.484768 25 C 6.430910 1.323533 1.353615 11.832902 4.039374 26 C 3.734761 7.909840 9.799200 4.832231 6.781708 27 C 2.828008 6.495661 8.631815 4.832480 5.530419 28 C 4.870181 8.771808 10.742997 3.509818 7.876694 29 C 4.212116 7.515774 9.685626 3.509869 6.823999 30 C 5.063485 8.598183 10.693620 2.592091 7.897689 31 C 6.457880 9.732820 11.845625 1.163535 9.213919 32 H 3.327939 4.925409 5.933545 10.929998 2.141520 33 H 2.999280 2.717539 4.209053 9.418388 2.165570 34 H 4.022728 3.298842 3.917530 11.048311 2.202771 35 H 2.764376 5.292314 7.051412 9.268765 2.819080 36 H 4.039513 5.460190 6.747538 11.021577 2.763150 37 H 3.252161 6.374537 7.830156 10.137825 3.497059 38 H 3.752343 1.945282 4.033721 9.615201 1.929746 39 H 5.199040 3.496125 4.751788 11.357861 2.709179 40 H 7.576641 5.867184 5.274228 15.005304 4.724260 41 H 7.518819 5.168798 5.456927 13.820751 4.711589 42 H 6.403038 3.227062 2.154179 12.973097 3.908244 43 H 3.358837 7.255801 8.682539 7.738170 5.766168 44 H 7.142362 2.102567 2.149672 12.020020 4.873403 45 H 4.093854 8.330810 10.071779 5.636196 7.082068 46 H 2.452300 5.727958 7.917164 5.653431 4.738447 47 H 5.836960 9.733139 11.645976 3.491050 8.862083 48 H 4.845915 7.644420 9.863575 3.491083 7.148668 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905659 3.060895 0.000000 15 C 1.502808 2.892026 3.854867 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827793 4.486792 17 C 3.560862 3.635364 1.395886 3.611263 4.890553 18 C 3.665174 4.403987 5.861181 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851632 5.829161 20 C 4.740687 4.792128 2.440265 4.674930 6.151900 21 C 4.803756 2.523866 3.402058 5.991563 5.401022 22 C 3.912916 4.503723 6.154438 4.781115 2.437232 23 C 5.074299 5.062673 2.795197 5.183403 6.522049 24 C 4.924530 5.527598 6.982571 5.318038 3.578027 25 C 5.570235 3.465695 4.006469 6.469734 6.135878 26 C 6.153957 6.680182 8.288257 6.583061 4.722113 27 C 5.200641 5.762994 6.971247 5.365794 4.115764 28 C 7.344211 7.806962 9.382601 7.655717 5.970261 29 C 6.562251 7.035144 8.236681 6.632491 5.501282 30 C 7.522311 7.964412 9.362814 7.679865 6.298498 31 C 8.895474 9.287130 10.656584 8.982945 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187976 2.617987 34 H 2.745415 1.088793 2.861042 4.219343 3.076896 35 H 2.163962 4.187653 3.522284 1.090995 2.739823 36 H 2.169374 4.235438 2.686741 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225331 2.418228 2.703103 3.786056 3.728875 39 H 3.745912 3.881397 2.131157 3.614595 4.907356 40 H 5.161782 5.049963 3.426966 5.636456 6.479493 41 H 5.623863 5.704643 3.426534 5.379735 7.006989 42 H 4.969410 2.862401 3.711516 6.238389 5.568259 43 H 4.949662 5.364075 7.153254 5.830693 3.498206 44 H 6.419489 4.448443 4.798527 7.183221 6.978368 45 H 6.339641 6.867069 8.569999 6.883356 4.849151 46 H 4.546931 5.148219 6.111334 4.615993 3.708983 47 H 8.285548 8.718883 10.374733 8.627684 6.868254 48 H 7.027542 7.462751 8.476342 6.967911 6.135385 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620438 6.751669 0.000000 19 C 1.385825 2.786133 7.983540 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439795 4.090480 6.840300 4.147260 4.709981 22 C 6.648504 7.243158 1.373373 8.011343 8.523836 23 C 2.370383 2.387635 8.613827 1.388700 1.387839 24 C 7.880875 7.709710 1.467739 9.232347 9.085538 25 C 4.602857 4.080720 7.279520 5.198145 4.728736 26 C 9.106614 9.076541 2.508200 10.473383 10.449401 27 C 8.053414 7.460769 2.478558 9.350500 8.835488 28 C 10.292958 10.057102 3.777476 11.649483 11.440005 29 C 9.369703 8.619465 3.758539 10.646525 9.979850 30 C 10.414122 9.856157 4.267154 11.731504 11.230773 31 C 11.753709 11.065001 5.695683 13.054157 12.426689 32 H 2.755101 3.856962 4.315350 3.989149 4.830245 33 H 4.123337 4.468702 3.612734 5.446804 5.718627 34 H 2.909168 4.161243 4.713607 4.189131 5.156045 35 H 4.550920 3.809537 4.075189 5.572613 4.968508 36 H 3.362238 2.986495 5.339828 4.149046 3.837181 37 H 4.552828 4.616813 4.323550 5.521911 5.572781 38 H 3.982395 2.866213 4.858416 5.029625 4.178672 39 H 3.355141 1.084345 6.524328 3.870426 2.149189 40 H 2.154289 3.869942 8.651533 1.083857 3.414797 41 H 3.846535 2.167049 8.857364 3.404489 1.084607 42 H 3.347963 4.591128 7.109859 3.980627 5.090040 43 H 7.567307 8.279009 2.219687 8.921906 9.548429 44 H 5.483624 4.605689 7.994912 5.958346 5.140062 45 H 9.245788 9.484212 2.740925 10.618023 10.833713 46 H 7.274564 6.487991 2.666023 8.525452 7.850851 47 H 11.234324 11.094275 4.655301 12.600677 12.476554 48 H 9.696990 8.688883 4.628180 10.915237 10.011789 21 22 23 24 25 21 C 0.000000 22 C 6.853984 0.000000 23 C 4.711893 8.835075 0.000000 24 C 7.860171 2.536348 9.745354 0.000000 25 C 2.089820 7.649748 5.229720 8.000243 0.000000 26 C 8.956395 3.029935 11.059106 1.403614 9.169597 27 C 7.983083 3.768189 9.669883 1.403619 7.768457 28 C 10.003411 4.411563 12.148239 2.425141 10.004785 29 C 9.138936 4.951275 10.892411 2.426002 8.732921 30 C 10.088541 5.212548 12.075851 2.799651 9.808845 31 C 11.323877 6.617401 13.335197 4.228206 10.894695 32 H 4.797845 4.233772 4.857103 5.688929 5.924604 33 H 3.247296 3.775277 6.101369 4.631219 3.889944 34 H 2.645780 4.497509 5.139778 5.981672 4.132600 35 H 6.304800 4.871529 5.719369 4.864125 6.452122 36 H 5.961842 5.803183 4.322957 6.375278 6.415486 37 H 6.876182 4.697759 5.948908 5.370418 7.496878 38 H 3.671116 5.579704 5.075998 5.536513 3.129237 39 H 4.554461 7.206534 3.375028 7.309974 4.103391 40 H 4.637618 8.530731 2.164087 9.965427 5.932725 41 H 5.520020 9.390066 2.146722 9.746112 5.204146 42 H 1.080769 6.922511 4.803403 8.247734 3.149717 43 H 7.584391 1.081201 9.807965 2.945851 8.443419 44 H 3.135163 8.478646 5.778298 8.578843 1.081215 45 H 9.135424 2.738644 11.322596 2.164555 9.573116 46 H 7.325001 4.028990 8.748635 2.148145 7.001156 47 H 10.886302 5.076646 13.148506 3.409853 10.947140 48 H 9.441218 5.892835 11.027358 3.411068 8.806353 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430889 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428556 32 H 6.810328 6.134399 8.076451 7.512761 8.386290 33 H 5.731803 4.911012 6.825697 6.150261 7.008168 34 H 7.024737 6.428014 8.244547 7.740880 8.563083 35 H 6.187763 4.660837 7.125638 5.841470 6.979767 36 H 7.661120 6.340363 8.715497 7.574395 8.680356 37 H 6.510379 5.573846 7.606914 6.818110 7.743807 38 H 6.874868 5.163782 7.721995 6.239793 7.448432 39 H 8.704066 6.881567 9.575428 7.946316 9.241485 40 H 11.149967 10.190614 12.375466 11.514683 12.545625 41 H 11.133068 9.363933 12.047899 10.426388 11.729324 42 H 9.279300 8.531035 10.408249 9.744834 10.622453 43 H 2.927585 4.311136 4.259461 5.312231 5.292629 44 H 9.750872 8.196699 10.477773 9.042671 10.155865 45 H 1.085283 3.406921 2.133555 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323033 3.301018 0.000000 34 H 9.926025 2.578047 1.778475 0.000000 35 H 8.219026 3.061664 4.289489 4.727677 0.000000 36 H 9.955268 2.501204 4.743091 4.520063 1.775665 37 H 9.049674 2.483879 4.905978 4.855764 1.774301 38 H 8.613614 4.033236 2.566671 3.473943 3.486923 39 H 10.381234 4.310299 4.507692 4.621309 3.490967 40 H 13.895271 4.521075 6.125992 4.662535 6.452683 41 H 12.859438 5.808496 6.569965 6.159499 5.525947 42 H 11.905612 4.726897 3.641064 2.544244 6.711926 43 H 6.626654 5.172335 4.590757 5.263000 5.934247 44 H 11.147390 6.857702 4.779903 5.184215 7.047453 45 H 4.583086 6.842654 5.943511 7.047675 6.647583 46 H 4.597652 5.563028 4.412791 5.915739 3.817537 47 H 2.673696 8.957242 7.720630 9.090500 8.141747 48 H 2.673387 8.041589 6.636894 8.267023 6.066436 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983402 4.821881 0.000000 39 H 3.133827 4.672215 2.394671 0.000000 40 H 4.961208 6.180785 6.006827 4.954205 0.000000 41 H 4.505162 6.274351 4.731618 2.501101 4.303187 42 H 6.195802 7.016087 4.496712 5.224891 4.234245 43 H 6.849196 5.674904 6.556681 8.261236 9.376029 44 H 7.091667 8.242645 3.647984 4.460061 6.724192 45 H 7.970114 6.712313 7.409599 9.223236 11.207136 46 H 5.513709 4.974490 4.242803 5.854023 9.416242 47 H 9.700397 8.515528 8.757542 10.637826 13.290356 48 H 7.821906 7.237702 6.324688 7.910411 11.839927 41 42 43 44 45 41 H 0.000000 42 H 5.989798 0.000000 43 H 10.432959 7.587130 0.000000 44 H 5.409300 4.166865 9.274839 0.000000 45 H 11.589698 9.337834 2.281276 10.236756 0.000000 46 H 8.334644 7.935584 4.777563 7.400880 4.298872 47 H 13.105058 11.246552 4.716196 11.429289 2.459458 48 H 10.351873 10.136208 6.332069 8.995776 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1774042381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1231453437 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3020 2447. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1538 434. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001265 -0.000001729 -0.000001355 2 9 0.000000827 -0.000001201 0.000001022 3 9 -0.000000642 0.000000886 0.000002695 4 8 -0.000000550 0.000000713 0.000000664 5 7 0.000000289 -0.000000601 0.000002499 6 7 0.000000109 -0.000000147 -0.000001427 7 7 -0.000000071 0.000000162 0.000002582 8 7 0.000000339 -0.000000686 0.000004167 9 7 -0.000000836 0.000001221 -0.000003394 10 6 -0.000000036 0.000000022 0.000000488 11 6 0.000000087 -0.000000181 -0.000000617 12 6 0.000000515 -0.000000735 0.000001203 13 6 -0.000000294 0.000000256 0.000001144 14 6 -0.000000372 0.000000530 -0.000001323 15 6 0.000000536 -0.000000621 -0.000001139 16 6 0.000000223 -0.000000342 0.000001220 17 6 -0.000000747 0.000001108 0.000001602 18 6 0.000000376 -0.000000740 -0.000001889 19 6 0.000000270 -0.000000182 0.000002007 20 6 -0.000000915 0.000001363 0.000001973 21 6 0.000000512 -0.000000765 0.000003075 22 6 0.000001163 -0.000001576 -0.000001850 23 6 -0.000000683 0.000000670 0.000002133 24 6 0.000000318 -0.000000287 -0.000002142 25 6 -0.000000358 0.000000358 0.000003758 26 6 0.000000670 -0.000000748 -0.000002763 27 6 -0.000000354 0.000000617 -0.000002075 28 6 0.000000306 -0.000000360 -0.000003099 29 6 -0.000000611 0.000000943 -0.000002191 30 6 -0.000000317 0.000000508 -0.000002861 31 6 -0.000000639 0.000000870 -0.000003082 32 1 0.000000571 -0.000000737 -0.000000593 33 1 0.000000580 -0.000000807 0.000000895 34 1 0.000000942 -0.000001336 0.000001086 35 1 -0.000000744 0.000001063 -0.000001303 36 1 -0.000000560 0.000000846 -0.000000871 37 1 -0.000000224 0.000000366 -0.000002071 38 1 -0.000000627 0.000000828 0.000001274 39 1 -0.000001175 0.000001616 0.000001339 40 1 0.000000422 -0.000000689 0.000001978 41 1 -0.000001487 0.000002007 0.000002245 42 1 0.000001093 -0.000001478 0.000003010 43 1 0.000001533 -0.000002119 -0.000002197 44 1 -0.000000556 0.000000706 0.000004223 45 1 0.000001064 -0.000001398 -0.000003046 46 1 -0.000000647 0.000000908 -0.000001427 47 1 0.000000576 -0.000000722 -0.000003577 48 1 -0.000001140 0.000001621 -0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004223 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000045 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 DE= -8.64D-12 DEPred=-7.95D-12 R= 1.09D+00 Trust test= 1.09D+00 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00225 0.00350 0.00366 0.00639 Eigenvalues --- 0.00711 0.01037 0.01265 0.01435 0.01534 Eigenvalues --- 0.01812 0.01897 0.01917 0.02044 0.02060 Eigenvalues --- 0.02122 0.02129 0.02166 0.02168 0.02173 Eigenvalues --- 0.02182 0.02197 0.02204 0.02208 0.02223 Eigenvalues --- 0.02243 0.02247 0.02256 0.02269 0.02423 Eigenvalues --- 0.02481 0.02511 0.02774 0.03214 0.04067 Eigenvalues --- 0.04912 0.05139 0.05401 0.05622 0.05643 Eigenvalues --- 0.05680 0.05892 0.06289 0.06705 0.06789 Eigenvalues --- 0.07889 0.08530 0.08557 0.09164 0.12758 Eigenvalues --- 0.14591 0.15406 0.15591 0.15953 0.15995 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16011 Eigenvalues --- 0.16056 0.16107 0.16211 0.16334 0.17218 Eigenvalues --- 0.17770 0.19563 0.20538 0.21792 0.22126 Eigenvalues --- 0.22595 0.22774 0.23240 0.23952 0.24118 Eigenvalues --- 0.24540 0.24642 0.24961 0.24999 0.25060 Eigenvalues --- 0.25299 0.25677 0.25884 0.26601 0.27464 Eigenvalues --- 0.28029 0.28699 0.30289 0.31927 0.32164 Eigenvalues --- 0.33171 0.33691 0.34250 0.34452 0.34461 Eigenvalues --- 0.34607 0.34667 0.34899 0.35282 0.35344 Eigenvalues --- 0.35356 0.35421 0.35477 0.35523 0.35565 Eigenvalues --- 0.35602 0.35900 0.35956 0.36257 0.36294 Eigenvalues --- 0.37075 0.40928 0.41592 0.42337 0.42461 Eigenvalues --- 0.43116 0.44617 0.44950 0.45476 0.46280 Eigenvalues --- 0.46538 0.46787 0.47357 0.47446 0.47709 Eigenvalues --- 0.49056 0.49636 0.49713 0.50497 0.52138 Eigenvalues --- 0.52973 0.53808 0.55684 0.56329 0.61464 Eigenvalues --- 0.64294 0.67165 1.26077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.74395024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34341 0.65659 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 -0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 0.00000 -0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 0.00000 -0.00000 2.50222 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 -0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 -0.00000 0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 -0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 -0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 -0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 -0.00000 0.00000 -0.00000 1.79110 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 -0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 0.00000 0.00000 -0.00000 0.00000 1.90962 A14 1.91537 0.00000 -0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 -0.00000 -0.00000 0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 -0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 -0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 0.00000 -0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 -0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 -0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 0.00000 0.00000 -0.00000 0.00000 2.14230 A28 2.10622 -0.00000 -0.00000 0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 -0.00000 0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 -0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 -0.00000 0.00000 0.00000 2.04592 A41 2.15533 0.00000 0.00000 -0.00000 0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 0.00000 2.05811 A44 2.09291 -0.00000 -0.00000 0.00000 -0.00000 2.09291 A45 2.00214 0.00000 -0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 0.00000 -0.00000 0.00000 -0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 -0.00000 0.00000 0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 -0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 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-0.00000 0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 -0.00000 0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13429 0.00000 0.00000 -0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.631257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632915 2.627161 2 9 0 -3.562643 -1.018302 1.751371 3 9 0 -6.953615 -0.906259 -1.480890 4 8 0 -0.769908 0.275711 -1.203489 5 7 0 -2.138940 1.986193 0.764078 6 7 0 1.556364 -1.068367 0.257617 7 7 0 -1.855383 2.696718 -0.349254 8 7 0 -3.726557 3.486154 0.631549 9 7 0 8.613723 0.927760 -1.745960 10 6 0 -1.497854 -0.216109 -0.101700 11 6 0 -0.873060 -1.582476 0.305146 12 6 0 -1.381968 0.793747 1.068179 13 6 0 -2.971752 -0.418649 -0.466330 14 6 0 -0.802271 -2.536187 -0.888774 15 6 0 0.489348 -1.405872 0.914314 16 6 0 -3.934341 -0.803530 0.467700 17 6 0 -3.417781 -0.208112 -1.772175 18 6 0 2.655958 -0.964149 1.077937 19 6 0 -5.274487 -0.974050 0.158762 20 6 0 -4.752331 -0.368044 -2.134224 21 6 0 -3.261084 2.458887 1.325338 22 6 0 2.411910 -1.233580 2.402324 23 6 0 -5.660339 -0.748622 -1.156072 24 6 0 3.943102 -0.572113 0.491571 25 6 0 -2.836265 3.584666 -0.383315 26 6 0 5.139616 -0.645044 1.221754 27 6 0 3.982977 -0.109285 -0.832947 28 6 0 6.342533 -0.258832 0.652481 29 6 0 5.180510 0.278087 -1.414071 30 6 0 6.367937 0.206271 -0.671330 31 6 0 7.605673 0.603741 -1.263613 32 1 0 -1.531020 -2.008842 1.069246 33 1 0 -0.331477 1.063787 1.198734 34 1 0 -1.765591 0.383497 2.000916 35 1 0 -0.133809 -2.135199 -1.652081 36 1 0 -1.794021 -2.674815 -1.327279 37 1 0 -0.424454 -3.511205 -0.570288 38 1 0 -0.985480 1.225355 -1.277954 39 1 0 -2.686375 0.083319 -2.517773 40 1 0 -5.988713 -1.269656 0.918528 41 1 0 -5.088771 -0.202656 -3.151979 42 1 0 -3.687196 2.036018 2.224044 43 1 0 3.095209 -1.209221 3.239883 44 1 0 -2.900726 4.328101 -1.165732 45 1 0 5.137246 -1.017447 2.241141 46 1 0 3.057529 -0.055957 -1.396251 47 1 0 7.264161 -0.319584 1.222246 48 1 0 5.204171 0.637888 -2.437761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545656 4.266736 6.301764 0.000000 5 N 4.998353 3.468237 6.048739 2.944710 0.000000 6 N 2.562172 5.332733 8.687257 3.058255 4.821008 7 N 5.869806 4.596601 6.344605 2.787337 1.350837 8 N 7.094578 4.644459 5.845476 4.734562 2.188144 9 N 9.345231 12.817269 15.677242 9.421889 11.092355 10 C 3.815787 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395721 3.814246 12 C 3.593747 2.916439 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952739 4.110231 6.391111 2.829641 4.997052 15 C 1.749184 4.155660 7.834814 2.983042 4.293783 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233252 3.618393 3.615851 2.751130 3.589288 18 C 2.536736 6.255193 9.944588 4.298688 5.638623 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394373 4.115342 2.358425 4.140094 4.557674 21 C 5.884003 3.516146 5.730087 4.167395 1.340768 22 C 1.712529 6.013765 10.143941 5.040220 5.810424 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623804 11.078839 5.079813 6.603819 25 C 7.016585 5.125605 6.190771 3.986439 2.087555 26 C 4.702765 8.726347 12.394303 6.453842 7.753081 27 C 4.966843 8.027540 10.984718 4.782828 6.664787 28 C 6.077139 9.994842 13.481765 7.370020 8.774280 29 C 6.285550 9.388470 12.191969 5.954143 7.825363 30 C 6.759511 10.294925 13.392417 7.157992 8.808830 31 C 8.184059 11.681285 14.638994 8.382218 10.048890 32 H 2.797431 2.360923 6.092898 3.311163 4.052530 33 H 3.241595 3.883418 7.410409 2.565923 2.075255 34 H 3.293327 2.292751 6.379814 3.357263 2.058590 35 H 4.400726 4.958614 6.931764 2.533446 5.181144 36 H 4.822403 3.917926 5.456446 3.125658 5.120326 37 H 3.893449 4.631728 7.088363 3.854999 5.911124 38 H 5.145167 4.566462 6.340630 0.976646 2.465611 39 H 6.426973 4.495221 4.501525 2.331780 3.832905 40 H 6.972899 2.577328 2.611570 5.841835 5.044319 41 H 8.347079 5.199730 2.601008 4.762145 5.369177 42 H 5.780785 3.093186 5.749175 4.832932 2.128633 43 H 2.449400 6.824889 11.106589 6.073525 6.613365 44 H 7.958274 6.126308 6.627500 4.578610 3.128740 45 H 4.435313 8.713664 12.651276 6.959325 8.009149 46 H 4.893346 7.393261 10.047546 3.846614 5.986710 47 H 6.780769 10.862222 14.484346 8.413373 9.692515 48 H 7.109452 9.856411 12.292752 6.110992 8.123484 6 7 8 9 10 6 N 0.000000 7 N 5.117048 0.000000 8 N 6.985181 2.255322 0.000000 9 N 7.602970 10.708977 12.824993 0.000000 10 C 3.191192 2.945110 4.383095 10.308056 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556551 12 C 3.571873 2.419616 3.596777 10.385142 1.549792 13 C 4.631422 3.311419 4.125840 11.733435 1.531781 14 C 3.005307 5.365019 6.865233 10.069491 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501102 4.152255 4.297838 12.858911 2.570165 17 C 5.440791 3.592190 4.418239 12.085031 2.544930 18 C 1.375824 5.982559 7.793648 6.859204 4.382381 19 C 6.832218 5.042112 4.744791 14.146633 3.860735 20 C 6.783140 4.579431 4.853509 13.434332 3.840033 21 C 6.065423 2.199277 1.324117 12.360756 3.507281 22 C 2.314956 6.420920 7.943067 7.768020 4.753066 23 C 7.360812 5.196057 4.986825 14.384265 4.326840 24 C 2.448983 6.709297 8.678295 5.391741 5.484771 25 C 6.430917 1.323533 1.353615 11.832927 4.039373 26 C 3.734763 7.909833 9.799192 4.832231 6.781705 27 C 2.828006 6.495695 8.631851 4.832480 5.530429 28 C 4.870183 8.771806 10.742995 3.509818 7.876693 29 C 4.212114 7.515810 9.685664 3.509869 6.824008 30 C 5.063484 8.598200 10.693640 2.592090 7.897693 31 C 6.457880 9.732840 11.845648 1.163535 9.213924 32 H 3.327939 4.925409 5.933544 10.929997 2.141520 33 H 2.999288 2.717540 4.209053 9.418404 2.165571 34 H 4.022734 3.298842 3.917529 11.048324 2.202771 35 H 2.764374 5.292316 7.051413 9.268757 2.819080 36 H 4.039511 5.460190 6.747536 11.021569 2.763150 37 H 3.252157 6.374537 7.830156 10.137813 3.497059 38 H 3.752347 1.945283 4.033723 9.615212 1.929745 39 H 5.199039 3.496123 4.751789 11.357860 2.709179 40 H 7.576642 5.867181 5.274224 15.005308 4.724261 41 H 7.518818 5.168795 5.456925 13.820748 4.711589 42 H 6.403043 3.227062 2.154179 12.973117 3.908244 43 H 3.358837 7.255799 8.682537 7.738173 5.766166 44 H 7.142369 2.102567 2.149672 12.020046 4.873402 45 H 4.093858 8.330788 10.071754 5.636195 7.082062 46 H 2.452295 5.728013 7.917219 5.653431 4.738463 47 H 5.836962 9.733128 11.645963 3.491050 8.862080 48 H 4.845912 7.644472 9.863630 3.491083 7.148681 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827792 4.486793 17 C 3.560862 3.635364 1.395886 3.611263 4.890553 18 C 3.665174 4.403991 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851631 5.829162 20 C 4.740687 4.792128 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402058 5.991563 5.401023 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074299 5.062673 2.795197 5.183402 6.522049 24 C 4.924530 5.527605 6.982573 5.318035 3.578027 25 C 5.570234 3.465695 4.006467 6.469734 6.135879 26 C 6.153960 6.680177 8.288255 6.583067 4.722115 27 C 5.200638 5.763018 6.971253 5.365778 4.115762 28 C 7.344213 7.806961 9.382600 7.655720 5.970262 29 C 6.562248 7.035167 8.236688 6.632476 5.501281 30 C 7.522310 7.964423 9.362817 7.679859 6.298498 31 C 8.895473 9.287143 10.656587 8.982938 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617988 34 H 2.745414 1.088793 2.861042 4.219342 3.076897 35 H 2.163962 4.187654 3.522283 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728875 39 H 3.745912 3.881397 2.131157 3.614595 4.907355 40 H 5.161783 5.049963 3.426966 5.636455 6.479495 41 H 5.623863 5.704643 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711517 6.238388 5.568260 43 H 4.949662 5.364073 7.153253 5.830694 3.498206 44 H 6.419489 4.448443 4.798525 7.183221 6.978369 45 H 6.339646 6.867053 8.569994 6.883371 4.849154 46 H 4.546926 5.148257 6.111345 4.615965 3.708980 47 H 8.285550 8.718876 10.374730 8.627692 6.868256 48 H 7.027538 7.462784 8.476351 6.967888 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620440 6.751668 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090480 6.840305 4.147258 4.709981 22 C 6.648505 7.243156 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880878 7.709710 1.467739 9.232349 9.085538 25 C 4.602854 4.080718 7.279525 5.198141 4.728732 26 C 9.106614 9.076539 2.508201 10.473383 10.449399 27 C 8.053421 7.460773 2.478558 9.350505 8.835490 28 C 10.292959 10.057100 3.777476 11.649483 11.440003 29 C 9.369710 8.619468 3.758539 10.646530 9.979851 30 C 10.414126 9.856157 4.267154 11.731507 11.230773 31 C 11.753713 11.065002 5.695683 13.054160 12.426688 32 H 2.755102 3.856963 4.315350 3.989150 4.830246 33 H 4.123337 4.468702 3.612739 5.446804 5.718627 34 H 2.909168 4.161243 4.713612 4.189131 5.156045 35 H 4.550919 3.809535 4.075188 5.572611 4.968506 36 H 3.362236 2.986495 5.339827 4.149044 3.837181 37 H 4.552827 4.616813 4.323549 5.521910 5.572780 38 H 3.982394 2.866212 4.858417 5.029624 4.178670 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651536 1.083857 3.414797 41 H 3.846535 2.167049 8.857363 3.404489 1.084607 42 H 3.347963 4.591129 7.109863 3.980627 5.090041 43 H 7.567308 8.279008 2.219687 8.921907 9.548428 44 H 5.483620 4.605686 7.994916 5.958341 5.140058 45 H 9.245786 9.484208 2.740926 10.618021 10.833710 46 H 7.274575 6.487997 2.666022 8.525460 7.850855 47 H 11.234323 11.094272 4.655301 12.600676 12.476551 48 H 9.697000 8.688888 4.628180 10.915244 10.011792 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711892 8.835076 0.000000 24 C 7.860180 2.536349 9.745355 0.000000 25 C 2.089819 7.649746 5.229716 8.000253 0.000000 26 C 8.956388 3.029934 11.059105 1.403614 9.169589 27 C 7.983115 3.768192 9.669886 1.403619 7.768494 28 C 10.003410 4.411563 12.148238 2.425141 10.004783 29 C 9.138969 4.951278 10.892414 2.426002 8.732960 30 C 10.088558 5.212549 12.075852 2.799651 9.808865 31 C 11.323897 6.617402 13.335198 4.228206 10.894718 32 H 4.797844 4.233772 4.857105 5.688929 5.924604 33 H 3.247296 3.775274 6.101369 4.631228 3.889945 34 H 2.645779 4.497508 5.139778 5.981679 4.132600 35 H 6.304800 4.871530 5.719367 4.864122 6.452123 36 H 5.961841 5.803184 4.322956 6.375276 6.415485 37 H 6.876181 4.697761 5.948908 5.370414 7.496878 38 H 3.671118 5.579701 5.075997 5.536517 3.129238 39 H 4.554461 7.206531 3.375028 7.309973 4.103390 40 H 4.637616 8.530733 2.164087 9.965430 5.932720 41 H 5.520020 9.390064 2.146722 9.746111 5.204142 42 H 1.080769 6.922510 4.803404 8.247742 3.149717 43 H 7.584389 1.081201 9.807965 2.945853 8.443417 44 H 3.135163 8.478644 5.778293 8.578853 1.081215 45 H 9.135401 2.738640 11.322595 2.164555 9.573092 46 H 7.325051 4.028994 8.748640 2.148144 7.001213 47 H 10.886291 5.076644 13.148505 3.409853 10.947127 48 H 9.441266 5.892838 11.027362 3.411068 8.806410 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428556 32 H 6.810330 6.134397 8.076452 7.512758 8.386290 33 H 5.731797 4.911043 6.825696 6.150291 7.008183 34 H 7.024733 6.428036 8.244547 7.740902 8.563094 35 H 6.187770 4.660819 7.125642 5.841453 6.979760 36 H 7.661126 6.340348 8.715500 7.574380 8.680350 37 H 6.510389 5.573822 7.606919 6.818087 7.743798 38 H 6.874862 5.163803 7.721992 6.239813 7.448440 39 H 8.704063 6.881569 9.575425 7.946317 9.241484 40 H 11.149968 10.190620 12.375467 11.514689 12.545629 41 H 11.133066 9.363933 12.047896 10.426388 11.729322 42 H 9.279293 8.531065 10.408247 9.744865 10.622469 43 H 2.927583 4.311141 4.259460 5.312235 5.292632 44 H 9.750864 8.196737 10.477771 9.042713 10.155886 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323049 3.301018 0.000000 34 H 9.926038 2.578045 1.778475 0.000000 35 H 8.219019 3.061664 4.289491 4.727677 0.000000 36 H 9.955261 2.501203 4.743092 4.520062 1.775665 37 H 9.049663 2.483879 4.905979 4.855764 1.774301 38 H 8.613623 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310300 4.507692 4.621309 3.490966 40 H 13.895275 4.521077 6.125993 4.662535 6.452682 41 H 12.859436 5.808497 6.569964 6.159499 5.525945 42 H 11.905631 4.726896 3.641063 2.544244 6.711926 43 H 6.626657 5.172335 4.590754 5.263000 5.934248 44 H 11.147414 6.857701 4.779904 5.184215 7.047454 45 H 4.583086 6.842659 5.943491 7.047660 6.647598 46 H 4.597652 5.563023 4.412838 5.915772 3.817504 47 H 2.673696 8.957244 7.720621 9.090494 8.141755 48 H 2.673387 8.041585 6.636934 8.267053 6.066410 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133828 4.672215 2.394669 0.000000 40 H 4.961206 6.180784 6.006825 4.954205 0.000000 41 H 4.505162 6.274351 4.731616 2.501101 4.303187 42 H 6.195801 7.016086 4.496713 5.224893 4.234245 43 H 6.849197 5.674906 6.556678 8.261233 9.376032 44 H 7.091666 8.242645 3.647985 4.460060 6.724187 45 H 7.970128 6.712337 7.409586 9.223231 11.207135 46 H 5.513684 4.974450 4.242838 5.854028 9.416250 47 H 9.700405 8.515540 8.757535 10.637821 13.290356 48 H 7.821884 7.237669 6.324717 7.910415 11.839935 41 42 43 44 45 41 H 0.000000 42 H 5.989800 0.000000 43 H 10.432957 7.587128 0.000000 44 H 5.409296 4.166864 9.274837 0.000000 45 H 11.589696 9.337811 2.281267 10.236731 0.000000 46 H 8.334645 7.935629 4.777569 7.400940 4.298872 47 H 13.105055 11.246541 4.716193 11.429276 2.459457 48 H 10.351873 10.136252 6.332075 8.995837 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772182317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1229593392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2267 1863. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2621 2160. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001254 -0.000001731 -0.000001399 2 9 0.000000838 -0.000001203 0.000001013 3 9 -0.000000668 0.000000884 0.000002687 4 8 -0.000000559 0.000000762 0.000000580 5 7 0.000000402 -0.000000551 0.000002304 6 7 0.000000161 -0.000000165 -0.000001394 7 7 -0.000000199 0.000000191 0.000002680 8 7 0.000000285 -0.000000459 0.000004019 9 7 -0.000000799 0.000001234 -0.000003401 10 6 -0.000000021 0.000000034 0.000000570 11 6 0.000000172 -0.000000215 -0.000000595 12 6 0.000000497 -0.000000725 0.000001198 13 6 -0.000000203 0.000000261 0.000001151 14 6 -0.000000380 0.000000554 -0.000001264 15 6 0.000000429 -0.000000619 -0.000001126 16 6 0.000000233 -0.000000371 0.000001365 17 6 -0.000000823 0.000001116 0.000001478 18 6 0.000000543 -0.000000690 -0.000001832 19 6 0.000000102 -0.000000174 0.000001854 20 6 -0.000000991 0.000001336 0.000002012 21 6 0.000000577 -0.000000907 0.000003179 22 6 0.000001155 -0.000001565 -0.000001945 23 6 -0.000000526 0.000000686 0.000002177 24 6 0.000000223 -0.000000298 -0.000002201 25 6 -0.000000229 0.000000214 0.000003743 26 6 0.000000584 -0.000000760 -0.000002819 27 6 -0.000000359 0.000000579 -0.000001895 28 6 0.000000331 -0.000000369 -0.000003129 29 6 -0.000000652 0.000000970 -0.000002205 30 6 -0.000000299 0.000000495 -0.000002815 31 6 -0.000000643 0.000000879 -0.000003107 32 1 0.000000532 -0.000000733 -0.000000580 33 1 0.000000560 -0.000000807 0.000000884 34 1 0.000000938 -0.000001352 0.000001111 35 1 -0.000000737 0.000001073 -0.000001317 36 1 -0.000000585 0.000000839 -0.000000893 37 1 -0.000000219 0.000000357 -0.000002082 38 1 -0.000000605 0.000000818 0.000001294 39 1 -0.000001166 0.000001614 0.000001339 40 1 0.000000452 -0.000000683 0.000001995 41 1 -0.000001461 0.000002004 0.000002278 42 1 0.000001025 -0.000001525 0.000003105 43 1 0.000001535 -0.000002113 -0.000002212 44 1 -0.000000579 0.000000712 0.000004239 45 1 0.000001072 -0.000001432 -0.000003036 46 1 -0.000000639 0.000000936 -0.000001442 47 1 0.000000578 -0.000000738 -0.000003585 48 1 -0.000001134 0.000001641 -0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004239 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000007 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 33 DE= 1.14D-11 DEPred=-1.63D-11 R=-6.97D-01 Trust test=-6.97D-01 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00154 0.00248 0.00332 0.00361 0.00628 Eigenvalues --- 0.00713 0.01033 0.01243 0.01435 0.01534 Eigenvalues --- 0.01812 0.01898 0.01916 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02162 0.02167 0.02170 Eigenvalues --- 0.02182 0.02197 0.02204 0.02206 0.02222 Eigenvalues --- 0.02244 0.02247 0.02256 0.02269 0.02424 Eigenvalues --- 0.02483 0.02512 0.02772 0.03219 0.04061 Eigenvalues --- 0.04912 0.05118 0.05385 0.05612 0.05643 Eigenvalues --- 0.05680 0.05901 0.06287 0.06699 0.06795 Eigenvalues --- 0.07889 0.08516 0.08560 0.09160 0.12734 Eigenvalues --- 0.14116 0.15348 0.15608 0.15954 0.15995 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16011 Eigenvalues --- 0.16060 0.16107 0.16211 0.16334 0.17228 Eigenvalues --- 0.17674 0.19578 0.20529 0.21803 0.22132 Eigenvalues --- 0.22580 0.22768 0.23098 0.23912 0.24130 Eigenvalues --- 0.24423 0.24659 0.24964 0.25003 0.25057 Eigenvalues --- 0.25307 0.25671 0.25852 0.26585 0.27426 Eigenvalues --- 0.28020 0.28725 0.30304 0.31858 0.32120 Eigenvalues --- 0.33155 0.33658 0.34254 0.34451 0.34453 Eigenvalues --- 0.34571 0.34671 0.34901 0.35227 0.35344 Eigenvalues --- 0.35357 0.35416 0.35468 0.35525 0.35553 Eigenvalues --- 0.35598 0.35899 0.35956 0.36230 0.36284 Eigenvalues --- 0.37092 0.40682 0.41595 0.42277 0.42356 Eigenvalues --- 0.43122 0.44568 0.44849 0.45447 0.46261 Eigenvalues --- 0.46533 0.46727 0.47217 0.47433 0.47671 Eigenvalues --- 0.49026 0.49519 0.49689 0.49937 0.52116 Eigenvalues --- 0.52910 0.53765 0.55408 0.56323 0.61418 Eigenvalues --- 0.64135 0.67048 1.25907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.26588224D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54287431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 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0.00000 1.85976 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 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D101 -3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00000 -0.00000 0.02244 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 0.00000 0.00000 0.00000 0.00000 3.12493 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.400127D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632912 2.627161 2 9 0 -3.562643 -1.018304 1.751371 3 9 0 -6.953614 -0.906260 -1.480892 4 8 0 -0.769908 0.275714 -1.203488 5 7 0 -2.138942 1.986193 0.764080 6 7 0 1.556365 -1.068366 0.257617 7 7 0 -1.855385 2.696719 -0.349252 8 7 0 -3.726560 3.486153 0.631550 9 7 0 8.613725 0.927756 -1.745962 10 6 0 -1.497854 -0.216108 -0.101699 11 6 0 -0.873059 -1.582475 0.305146 12 6 0 -1.381969 0.793747 1.068181 13 6 0 -2.971752 -0.418648 -0.466330 14 6 0 -0.802270 -2.536186 -0.888775 15 6 0 0.489349 -1.405871 0.914314 16 6 0 -3.934341 -0.803531 0.467699 17 6 0 -3.417780 -0.208111 -1.772175 18 6 0 2.655958 -0.964148 1.077937 19 6 0 -5.274487 -0.974052 0.158760 20 6 0 -4.752330 -0.368043 -2.134224 21 6 0 -3.261087 2.458885 1.325339 22 6 0 2.411910 -1.233578 2.402324 23 6 0 -5.660338 -0.748622 -1.156074 24 6 0 3.943102 -0.572113 0.491570 25 6 0 -2.836267 3.584666 -0.383312 26 6 0 5.139616 -0.645041 1.221755 27 6 0 3.982978 -0.109289 -0.832949 28 6 0 6.342534 -0.258830 0.652482 29 6 0 5.180511 0.278081 -1.414073 30 6 0 6.367938 0.206269 -0.671331 31 6 0 7.605674 0.603737 -1.263614 32 1 0 -1.531020 -2.008842 1.069245 33 1 0 -0.331479 1.063787 1.198737 34 1 0 -1.765593 0.383496 2.000917 35 1 0 -0.133808 -2.135197 -1.652082 36 1 0 -1.794020 -2.674814 -1.327279 37 1 0 -0.424452 -3.511203 -0.570289 38 1 0 -0.985480 1.225357 -1.277952 39 1 0 -2.686374 0.083322 -2.517773 40 1 0 -5.988713 -1.269659 0.918526 41 1 0 -5.088770 -0.202654 -3.151980 42 1 0 -3.687199 2.036015 2.224045 43 1 0 3.095209 -1.209219 3.239883 44 1 0 -2.900728 4.328101 -1.165729 45 1 0 5.137246 -1.017441 2.241143 46 1 0 3.057531 -0.055964 -1.396253 47 1 0 7.264161 -0.319579 1.222247 48 1 0 5.204173 0.637879 -2.437765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545655 4.266736 6.301764 0.000000 5 N 4.998352 3.468237 6.048739 2.944710 0.000000 6 N 2.562172 5.332734 8.687257 3.058255 4.821010 7 N 5.869804 4.596601 6.344605 2.787337 1.350837 8 N 7.094576 4.644459 5.845475 4.734562 2.188144 9 N 9.345231 12.817270 15.677242 9.421890 11.092360 10 C 3.815787 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395721 3.814246 12 C 3.593746 2.916439 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952739 4.110230 6.391110 2.829641 4.997052 15 C 1.749184 4.155660 7.834814 2.983042 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233252 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255194 9.944588 4.298688 5.638625 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394373 4.115342 2.358425 4.140094 4.557674 21 C 5.884002 3.516146 5.730086 4.167395 1.340768 22 C 1.712529 6.013765 10.143941 5.040219 5.810424 23 C 7.505944 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623805 11.078840 5.079813 6.603822 25 C 7.016583 5.125605 6.190771 3.986439 2.087555 26 C 4.702765 8.726348 12.394303 6.453841 7.753081 27 C 4.966843 8.027542 10.984719 4.782829 6.664792 28 C 6.077139 9.994843 13.481765 7.370020 8.774282 29 C 6.285550 9.388472 12.191969 5.954145 7.825369 30 C 6.759511 10.294926 13.392418 7.157993 8.808833 31 C 8.184059 11.681287 14.638994 8.382219 10.048894 32 H 2.797432 2.360922 6.092899 3.311163 4.052530 33 H 3.241594 3.883418 7.410409 2.565923 2.075255 34 H 3.293326 2.292751 6.379814 3.357263 2.058590 35 H 4.400726 4.958614 6.931763 2.533446 5.181144 36 H 4.822403 3.917925 5.456445 3.125659 5.120326 37 H 3.893450 4.631727 7.088362 3.854999 5.911124 38 H 5.145166 4.566462 6.340630 0.976646 2.465611 39 H 6.426973 4.495221 4.501525 2.331780 3.832904 40 H 6.972900 2.577328 2.611570 5.841835 5.044319 41 H 8.347079 5.199730 2.601008 4.762145 5.369177 42 H 5.780784 3.093186 5.749174 4.832931 2.128633 43 H 2.449400 6.824889 11.106590 6.073524 6.613365 44 H 7.958272 6.126308 6.627499 4.578610 3.128740 45 H 4.435313 8.713665 12.651276 6.959324 8.009147 46 H 4.893346 7.393264 10.047547 3.846617 5.986717 47 H 6.780769 10.862223 14.484346 8.413373 9.692516 48 H 7.109452 9.856413 12.292752 6.110994 8.123491 6 7 8 9 10 6 N 0.000000 7 N 5.117049 0.000000 8 N 6.985182 2.255322 0.000000 9 N 7.602970 10.708981 12.824999 0.000000 10 C 3.191192 2.945110 4.383095 10.308058 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556551 12 C 3.571874 2.419616 3.596777 10.385146 1.549792 13 C 4.631423 3.311419 4.125839 11.733436 1.531781 14 C 3.005307 5.365019 6.865233 10.069489 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501102 4.152255 4.297838 12.858912 2.570165 17 C 5.440792 3.592190 4.418238 12.085031 2.544930 18 C 1.375824 5.982560 7.793650 6.859204 4.382381 19 C 6.832218 5.042113 4.744790 14.146634 3.860735 20 C 6.783140 4.579431 4.853508 13.434332 3.840033 21 C 6.065425 2.199277 1.324117 12.360761 3.507281 22 C 2.314956 6.420920 7.943067 7.768020 4.753066 23 C 7.360812 5.196057 4.986824 14.384265 4.326840 24 C 2.448983 6.709299 8.678297 5.391741 5.484772 25 C 6.430919 1.323533 1.353615 11.832933 4.039373 26 C 3.734763 7.909833 9.799193 4.832231 6.781706 27 C 2.828006 6.495701 8.631856 4.832480 5.530431 28 C 4.870183 8.771807 10.742997 3.509818 7.876694 29 C 4.212114 7.515815 9.685671 3.509869 6.824010 30 C 5.063484 8.598204 10.693644 2.592090 7.897694 31 C 6.457880 9.732844 11.845653 1.163535 9.213925 32 H 3.327939 4.925409 5.933544 10.929997 2.141520 33 H 2.999290 2.717540 4.209054 9.418408 2.165571 34 H 4.022736 3.298842 3.917529 11.048328 2.202771 35 H 2.764374 5.292316 7.051412 9.268755 2.819080 36 H 4.039511 5.460190 6.747536 11.021568 2.763150 37 H 3.252156 6.374538 7.830155 10.137811 3.497059 38 H 3.752348 1.945283 4.033722 9.615214 1.929745 39 H 5.199039 3.496123 4.751787 11.357860 2.709179 40 H 7.576643 5.867182 5.274224 15.005309 4.724261 41 H 7.518818 5.168794 5.456924 13.820748 4.711589 42 H 6.403045 3.227062 2.154179 12.973122 3.908244 43 H 3.358837 7.255798 8.682537 7.738173 5.766166 44 H 7.142371 2.102566 2.149672 12.020052 4.873402 45 H 4.093858 8.330787 10.071753 5.636195 7.082062 46 H 2.452294 5.728020 7.917226 5.653431 4.738465 47 H 5.836963 9.733128 11.645964 3.491050 8.862080 48 H 4.845912 7.644479 9.863638 3.491083 7.148683 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892028 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827791 4.486793 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403992 5.861182 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851630 5.829162 20 C 4.740687 4.792128 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402057 5.991562 5.401023 22 C 3.912916 4.503721 6.154438 4.781117 2.437232 23 C 5.074299 5.062673 2.795197 5.183402 6.522049 24 C 4.924530 5.527607 6.982574 5.318035 3.578027 25 C 5.570234 3.465695 4.006466 6.469734 6.135879 26 C 6.153960 6.680177 8.288255 6.583067 4.722115 27 C 5.200638 5.763023 6.971254 5.365776 4.115762 28 C 7.344213 7.806963 9.382601 7.655720 5.970262 29 C 6.562248 7.035172 8.236689 6.632474 5.501280 30 C 7.522310 7.964426 9.362817 7.679858 6.298498 31 C 8.895473 9.287147 10.656588 8.982936 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617989 34 H 2.745415 1.088793 2.861042 4.219342 3.076898 35 H 2.163962 4.187654 3.522282 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786057 3.728875 39 H 3.745912 3.881397 2.131158 3.614595 4.907355 40 H 5.161783 5.049963 3.426966 5.636454 6.479495 41 H 5.623864 5.704643 3.426534 5.379735 7.006988 42 H 4.969409 2.862400 3.711516 6.238387 5.568260 43 H 4.949662 5.364073 7.153253 5.830695 3.498206 44 H 6.419488 4.448443 4.798524 7.183221 6.978369 45 H 6.339646 6.867052 8.569994 6.883373 4.849154 46 H 4.546926 5.148262 6.111346 4.615962 3.708980 47 H 8.285550 8.718876 10.374730 8.627692 6.868256 48 H 7.027538 7.462789 8.476353 6.967885 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620441 6.751668 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439793 4.090479 6.840306 4.147258 4.709980 22 C 6.648505 7.243156 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880878 7.709710 1.467739 9.232349 9.085537 25 C 4.602854 4.080717 7.279526 5.198141 4.728731 26 C 9.106614 9.076538 2.508201 10.473383 10.449398 27 C 8.053422 7.460773 2.478558 9.350506 8.835490 28 C 10.292959 10.057100 3.777476 11.649484 11.440003 29 C 9.369711 8.619468 3.758539 10.646531 9.979851 30 C 10.414127 9.856158 4.267154 11.731507 11.230773 31 C 11.753714 11.065002 5.695683 13.054161 12.426688 32 H 2.755102 3.856963 4.315350 3.989150 4.830247 33 H 4.123337 4.468702 3.612740 5.446804 5.718627 34 H 2.909168 4.161243 4.713613 4.189131 5.156045 35 H 4.550918 3.809535 4.075187 5.572610 4.968505 36 H 3.362235 2.986495 5.339827 4.149043 3.837180 37 H 4.552827 4.616813 4.323548 5.521910 5.572780 38 H 3.982394 2.866211 4.858417 5.029624 4.178670 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651536 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347962 4.591128 7.109865 3.980627 5.090040 43 H 7.567309 8.279007 2.219687 8.921907 9.548428 44 H 5.483620 4.605686 7.994917 5.958341 5.140057 45 H 9.245786 9.484208 2.740926 10.618021 10.833710 46 H 7.274576 6.487998 2.666022 8.525461 7.850855 47 H 11.234323 11.094271 4.655301 12.600676 12.476551 48 H 9.697001 8.688889 4.628180 10.915245 10.011792 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711891 8.835076 0.000000 24 C 7.860183 2.536349 9.745355 0.000000 25 C 2.089819 7.649746 5.229716 8.000255 0.000000 26 C 8.956389 3.029934 11.059105 1.403614 9.169590 27 C 7.983121 3.768192 9.669887 1.403619 7.768500 28 C 10.003412 4.411563 12.148239 2.425141 10.004785 29 C 9.138975 4.951278 10.892414 2.426002 8.732966 30 C 10.088563 5.212549 12.075852 2.799651 9.808869 31 C 11.323902 6.617402 13.335198 4.228206 10.894723 32 H 4.797844 4.233772 4.857105 5.688929 5.924603 33 H 3.247296 3.775274 6.101369 4.631231 3.889945 34 H 2.645779 4.497509 5.139778 5.981682 4.132600 35 H 6.304800 4.871530 5.719366 4.864121 6.452123 36 H 5.961840 5.803184 4.322955 6.375275 6.415485 37 H 6.876181 4.697761 5.948907 5.370412 7.496878 38 H 3.671118 5.579700 5.075997 5.536518 3.129238 39 H 4.554460 7.206530 3.375028 7.309972 4.103389 40 H 4.637616 8.530734 2.164087 9.965431 5.932720 41 H 5.520019 9.390064 2.146722 9.746111 5.204141 42 H 1.080769 6.922511 4.803403 8.247745 3.149717 43 H 7.584389 1.081201 9.807965 2.945853 8.443416 44 H 3.135163 8.478644 5.778292 8.578856 1.081215 45 H 9.135400 2.738640 11.322595 2.164555 9.573090 46 H 7.325058 4.028994 8.748640 2.148144 7.001221 47 H 10.886292 5.076644 13.148505 3.409853 10.947128 48 H 9.441274 5.892838 11.027362 3.411068 8.806418 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810330 6.134396 8.076452 7.512758 8.386289 33 H 5.731798 4.911048 6.825698 6.150296 7.008186 34 H 7.024734 6.428040 8.244548 7.740906 8.563097 35 H 6.187770 4.660817 7.125642 5.841451 6.979759 36 H 7.661127 6.340346 8.715500 7.574378 8.680349 37 H 6.510389 5.573819 7.606918 6.818084 7.743796 38 H 6.874862 5.163806 7.721993 6.239817 7.448442 39 H 8.704062 6.881569 9.575425 7.946318 9.241484 40 H 11.149969 10.190621 12.375468 11.514690 12.545630 41 H 11.133065 9.363933 12.047896 10.426388 11.729322 42 H 9.279295 8.531070 10.408250 9.744871 10.622474 43 H 2.927582 4.311141 4.259460 5.312236 5.292632 44 H 9.750865 8.196743 10.477773 9.042719 10.155890 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323053 3.301017 0.000000 34 H 9.926042 2.578045 1.778475 0.000000 35 H 8.219017 3.061664 4.289492 4.727677 0.000000 36 H 9.955260 2.501203 4.743092 4.520062 1.775665 37 H 9.049661 2.483879 4.905980 4.855764 1.774301 38 H 8.613626 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310301 4.507692 4.621309 3.490965 40 H 13.895276 4.521077 6.125993 4.662535 6.452681 41 H 12.859436 5.808498 6.569964 6.159499 5.525944 42 H 11.905635 4.726895 3.641063 2.544243 6.711926 43 H 6.626657 5.172335 4.590754 5.263000 5.934248 44 H 11.147419 6.857701 4.779904 5.184215 7.047454 45 H 4.583086 6.842659 5.943490 7.047660 6.647600 46 H 4.597652 5.563022 4.412845 5.915777 3.817500 47 H 2.673696 8.957244 7.720622 9.090495 8.141756 48 H 2.673387 8.041584 6.636941 8.267058 6.066407 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133829 4.672215 2.394669 0.000000 40 H 4.961204 6.180784 6.006825 4.954205 0.000000 41 H 4.505162 6.274351 4.731615 2.501101 4.303187 42 H 6.195800 7.016085 4.496713 5.224892 4.234244 43 H 6.849197 5.674906 6.556677 8.261232 9.376032 44 H 7.091666 8.242645 3.647985 4.460059 6.724187 45 H 7.970130 6.712338 7.409584 9.223230 11.207135 46 H 5.513681 4.974445 4.242843 5.854029 9.416251 47 H 9.700405 8.515540 8.757534 10.637821 13.290356 48 H 7.821881 7.237664 6.324722 7.910415 11.839936 41 42 43 44 45 41 H 0.000000 42 H 5.989798 0.000000 43 H 10.432957 7.587129 0.000000 44 H 5.409295 4.166864 9.274836 0.000000 45 H 11.589696 9.337811 2.281266 10.236729 0.000000 46 H 8.334645 7.935636 4.777570 7.400947 4.298872 47 H 13.105054 11.246542 4.716193 11.429276 2.459457 48 H 10.351873 10.136259 6.332076 8.995846 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1771797198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1229208260 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3336 2812. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001250 -0.000001743 -0.000001406 2 9 0.000000847 -0.000001203 0.000001036 3 9 -0.000000650 0.000000890 0.000002697 4 8 -0.000000566 0.000000755 0.000000556 5 7 0.000000415 -0.000000523 0.000002242 6 7 0.000000185 -0.000000153 -0.000001391 7 7 -0.000000229 0.000000204 0.000002681 8 7 0.000000264 -0.000000407 0.000004033 9 7 -0.000000854 0.000001222 -0.000003373 10 6 0.000000005 0.000000041 0.000000598 11 6 0.000000185 -0.000000216 -0.000000608 12 6 0.000000493 -0.000000729 0.000001206 13 6 -0.000000159 0.000000267 0.000001140 14 6 -0.000000377 0.000000556 -0.000001262 15 6 0.000000412 -0.000000620 -0.000001108 16 6 0.000000199 -0.000000384 0.000001396 17 6 -0.000000860 0.000001116 0.000001424 18 6 0.000000581 -0.000000684 -0.000001842 19 6 0.000000060 -0.000000165 0.000001815 20 6 -0.000001009 0.000001324 0.000002037 21 6 0.000000575 -0.000000936 0.000003223 22 6 0.000001160 -0.000001561 -0.000001960 23 6 -0.000000505 0.000000691 0.000002173 24 6 0.000000227 -0.000000299 -0.000002201 25 6 -0.000000167 0.000000143 0.000003723 26 6 0.000000489 -0.000000782 -0.000002829 27 6 -0.000000402 0.000000548 -0.000001815 28 6 0.000000309 -0.000000441 -0.000002945 29 6 -0.000000820 0.000000984 -0.000002291 30 6 -0.000000385 0.000000475 -0.000002782 31 6 -0.000000318 0.000000981 -0.000003263 32 1 0.000000523 -0.000000735 -0.000000571 33 1 0.000000555 -0.000000807 0.000000881 34 1 0.000000936 -0.000001356 0.000001113 35 1 -0.000000738 0.000001073 -0.000001315 36 1 -0.000000589 0.000000839 -0.000000894 37 1 -0.000000220 0.000000358 -0.000002081 38 1 -0.000000600 0.000000825 0.000001299 39 1 -0.000001159 0.000001609 0.000001343 40 1 0.000000461 -0.000000680 0.000001999 41 1 -0.000001455 0.000002002 0.000002284 42 1 0.000001015 -0.000001524 0.000003120 43 1 0.000001530 -0.000002112 -0.000002220 44 1 -0.000000587 0.000000722 0.000004231 45 1 0.000001085 -0.000001433 -0.000003057 46 1 -0.000000621 0.000000946 -0.000001445 47 1 0.000000623 -0.000000738 -0.000003583 48 1 -0.000001114 0.000001662 -0.000002011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004231 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000029 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 34 Trust test= 0.00D+00 RLast= 6.82D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00160 0.00273 0.00322 0.00376 0.00634 Eigenvalues --- 0.00711 0.01027 0.01250 0.01438 0.01534 Eigenvalues --- 0.01815 0.01896 0.01918 0.02046 0.02060 Eigenvalues --- 0.02122 0.02129 0.02166 0.02168 0.02170 Eigenvalues --- 0.02182 0.02197 0.02205 0.02206 0.02222 Eigenvalues --- 0.02244 0.02248 0.02256 0.02268 0.02420 Eigenvalues --- 0.02475 0.02511 0.02774 0.03219 0.04051 Eigenvalues --- 0.04904 0.05072 0.05384 0.05618 0.05642 Eigenvalues --- 0.05680 0.05904 0.06282 0.06699 0.06805 Eigenvalues --- 0.07874 0.08511 0.08571 0.09161 0.12730 Eigenvalues --- 0.14410 0.15333 0.15456 0.15953 0.15995 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16011 Eigenvalues --- 0.16059 0.16106 0.16200 0.16332 0.17197 Eigenvalues --- 0.17703 0.19474 0.20555 0.21676 0.22114 Eigenvalues --- 0.22560 0.22764 0.23164 0.23933 0.24116 Eigenvalues --- 0.24420 0.24646 0.24965 0.25005 0.25061 Eigenvalues --- 0.25296 0.25642 0.25871 0.26585 0.27427 Eigenvalues --- 0.28014 0.28696 0.30286 0.31902 0.32102 Eigenvalues --- 0.33137 0.33675 0.34246 0.34452 0.34456 Eigenvalues --- 0.34599 0.34668 0.34902 0.35258 0.35344 Eigenvalues --- 0.35356 0.35424 0.35471 0.35527 0.35549 Eigenvalues --- 0.35599 0.35901 0.35952 0.36236 0.36257 Eigenvalues --- 0.37067 0.40989 0.41605 0.42215 0.42357 Eigenvalues --- 0.43134 0.44606 0.44829 0.45401 0.46255 Eigenvalues --- 0.46536 0.46762 0.47311 0.47446 0.47694 Eigenvalues --- 0.49058 0.49532 0.49681 0.50113 0.52079 Eigenvalues --- 0.52699 0.53729 0.55274 0.56329 0.61420 Eigenvalues --- 0.64027 0.66953 1.25978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-9.71917257D-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= 1.60246770D-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 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 -0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 -0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 -0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00000 -0.00000 3.12621 D5 -2.85312 -0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 0.00000 0.00000 0.00000 0.00000 3.00616 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01163 0.00000 0.00000 0.00000 0.00000 -1.01163 D11 1.06832 0.00000 0.00000 0.00000 0.00000 1.06832 D12 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D13 1.94719 0.00000 0.00000 0.00000 0.00000 1.94720 D14 -2.25603 0.00000 0.00000 0.00000 0.00000 -2.25603 D15 -0.18820 0.00000 0.00000 0.00000 0.00000 -0.18820 D16 -0.02038 -0.00000 0.00000 0.00000 0.00000 -0.02038 D17 3.12989 0.00000 0.00000 -0.00000 -0.00000 3.12989 D18 -2.99384 -0.00000 0.00000 -0.00000 -0.00000 -2.99385 D19 0.15642 0.00000 0.00000 -0.00000 -0.00000 0.15642 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12690 0.00000 0.00000 0.00000 0.00000 3.12690 D22 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D23 -3.12778 0.00000 0.00000 0.00000 0.00000 -3.12778 D24 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D25 3.13252 0.00000 0.00000 0.00000 0.00000 3.13252 D26 0.01768 0.00000 0.00000 -0.00000 -0.00000 0.01768 D27 -3.13304 0.00000 0.00000 0.00000 0.00000 -3.13304 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D30 -0.93661 0.00000 0.00000 0.00001 0.00001 -0.93661 D31 1.22120 0.00000 0.00000 0.00001 0.00001 1.22120 D32 -3.01189 0.00000 0.00000 0.00001 0.00001 -3.01188 D33 -3.00727 0.00000 0.00000 0.00001 0.00001 -3.00727 D34 -0.84946 0.00000 0.00000 0.00001 0.00001 -0.84946 D35 1.20064 0.00000 0.00000 0.00001 0.00001 1.20064 D36 1.16884 0.00000 0.00000 0.00001 0.00001 1.16885 D37 -2.95654 0.00000 0.00000 0.00001 0.00001 -2.95653 D38 -0.90643 0.00000 0.00000 0.00001 0.00001 -0.90643 D39 1.23629 -0.00000 0.00000 -0.00000 -0.00000 1.23629 D40 -0.84481 0.00000 0.00000 -0.00000 -0.00000 -0.84481 D41 -2.95508 0.00000 0.00000 -0.00000 -0.00000 -2.95509 D42 -2.98970 -0.00000 0.00000 -0.00000 -0.00000 -2.98970 D43 1.21239 -0.00000 0.00000 -0.00000 -0.00000 1.21239 D44 -0.89788 -0.00000 0.00000 -0.00000 -0.00000 -0.89788 D45 -0.88608 -0.00000 0.00000 -0.00000 -0.00000 -0.88608 D46 -2.96718 0.00000 0.00000 -0.00000 -0.00000 -2.96718 D47 1.20573 0.00000 0.00000 -0.00000 -0.00000 1.20573 D48 -3.05714 0.00000 0.00000 0.00000 0.00000 -3.05714 D49 0.07309 0.00000 0.00000 0.00000 0.00000 0.07309 D50 1.15562 0.00000 0.00000 0.00000 0.00000 1.15562 D51 -1.99733 0.00000 0.00000 0.00000 0.00000 -1.99733 D52 -0.95590 -0.00000 0.00000 0.00000 0.00000 -0.95589 D53 2.17433 -0.00000 0.00000 0.00000 0.00000 2.17433 D54 1.11578 -0.00000 0.00000 0.00000 0.00000 1.11578 D55 -0.98279 -0.00000 0.00000 0.00000 0.00000 -0.98278 D56 -3.07506 -0.00000 0.00000 0.00000 0.00000 -3.07506 D57 -1.05358 -0.00000 0.00000 0.00000 0.00000 -1.05358 D58 3.13104 -0.00000 0.00000 0.00000 0.00000 3.13104 D59 1.03877 -0.00000 0.00000 0.00000 0.00000 1.03877 D60 -3.12177 0.00000 0.00000 0.00000 0.00000 -3.12177 D61 1.06285 0.00000 0.00000 0.00000 0.00000 1.06285 D62 -1.02942 0.00000 0.00000 0.00000 0.00000 -1.02942 D63 1.87915 0.00000 0.00000 0.00001 0.00001 1.87916 D64 -1.25134 0.00000 0.00000 0.00001 0.00001 -1.25133 D65 -2.23766 0.00000 0.00000 0.00001 0.00001 -2.23765 D66 0.91503 0.00000 0.00000 0.00001 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-0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12642 D87 3.13051 -0.00000 0.00000 -0.00000 -0.00000 3.13051 D88 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96777 0.00000 0.00000 0.00002 0.00002 -2.96775 D90 0.17586 0.00000 0.00000 0.00002 0.00002 0.17588 D91 0.18838 0.00000 0.00000 0.00002 0.00002 0.18841 D92 -2.95118 0.00000 0.00000 0.00003 0.00003 -2.95115 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02244 0.00000 0.00000 0.00000 0.00000 0.02244 D103 0.00783 0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.518185D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632935 2.627158 2 9 0 -3.562638 -1.018288 1.751379 3 9 0 -6.953622 -0.906253 -1.480868 4 8 0 -0.769910 0.275695 -1.203502 5 7 0 -2.138925 1.986194 0.764062 6 7 0 1.556361 -1.068372 0.257617 7 7 0 -1.855369 2.696711 -0.349276 8 7 0 -3.726533 3.486164 0.631531 9 7 0 8.613713 0.927800 -1.745942 10 6 0 -1.497853 -0.216116 -0.101706 11 6 0 -0.873063 -1.582484 0.305145 12 6 0 -1.381957 0.793746 1.068167 13 6 0 -2.971753 -0.418652 -0.466328 14 6 0 -0.802277 -2.536200 -0.888772 15 6 0 0.489346 -1.405882 0.914313 16 6 0 -3.934341 -0.803523 0.467708 17 6 0 -3.417786 -0.208124 -1.772173 18 6 0 2.655954 -0.964158 1.077937 19 6 0 -5.274488 -0.974040 0.158776 20 6 0 -4.752339 -0.368052 -2.134215 21 6 0 -3.261064 2.458898 1.325324 22 6 0 2.411908 -1.233597 2.402322 23 6 0 -5.660344 -0.748619 -1.156058 24 6 0 3.943097 -0.572114 0.491573 25 6 0 -2.836245 3.584664 -0.383337 26 6 0 5.139615 -0.645070 1.221748 27 6 0 3.982967 -0.109252 -0.832933 28 6 0 6.342531 -0.258848 0.652479 29 6 0 5.180498 0.278131 -1.414053 30 6 0 6.367929 0.206290 -0.671320 31 6 0 7.605663 0.603772 -1.263598 32 1 0 -1.531025 -2.008845 1.069246 33 1 0 -0.331465 1.063781 1.198716 34 1 0 -1.765579 0.383503 2.000907 35 1 0 -0.133812 -2.135217 -1.652079 36 1 0 -1.794027 -2.674825 -1.327276 37 1 0 -0.424465 -3.511218 -0.570281 38 1 0 -0.985477 1.225339 -1.277970 39 1 0 -2.686382 0.083300 -2.517777 40 1 0 -5.988712 -1.269637 0.918548 41 1 0 -5.088782 -0.202670 -3.151971 42 1 0 -3.687173 2.036036 2.224035 43 1 0 3.095208 -1.209241 3.239880 44 1 0 -2.900706 4.328095 -1.165758 45 1 0 5.137249 -1.017502 2.241124 46 1 0 3.057517 -0.055905 -1.396230 47 1 0 7.264162 -0.319619 1.222237 48 1 0 5.204156 0.637959 -2.437734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454870 0.000000 3 F 8.771104 4.686017 0.000000 4 O 4.545666 4.266737 6.301764 0.000000 5 N 4.998364 3.468237 6.048741 2.944710 0.000000 6 N 2.562172 5.332727 8.687257 3.058255 4.820995 7 N 5.869818 4.596601 6.344607 2.787336 1.350837 8 N 7.094588 4.644460 5.845482 4.734562 2.188144 9 N 9.345230 12.817255 15.677243 9.421882 11.092319 10 C 3.815793 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105435 6.373409 2.395722 3.814246 12 C 3.593757 2.916439 6.358540 2.409037 1.444788 13 C 4.998384 2.372116 4.137913 2.423562 2.826791 14 C 3.952734 4.110236 6.391115 2.829638 4.997052 15 C 1.749184 4.155656 7.834813 2.983046 4.293782 16 C 5.235001 1.353551 3.594936 3.737816 3.330745 17 C 6.233254 3.618393 3.615851 2.751130 3.589290 18 C 2.536736 6.255185 9.944587 4.298691 5.638613 19 C 6.554714 2.338541 2.347876 4.869175 4.354436 20 C 7.394373 4.115342 2.358425 4.140094 4.557676 21 C 5.884012 3.516147 5.730091 4.167395 1.340768 22 C 1.712529 6.013758 10.143938 5.040228 5.810425 23 C 7.505941 3.595314 1.342728 4.996780 4.854529 24 C 3.975736 7.623794 11.078839 5.079813 6.603801 25 C 7.016596 5.125605 6.190776 3.986438 2.087555 26 C 4.702764 8.726340 12.394303 6.453846 7.753075 27 C 4.966842 8.027526 10.984718 4.782818 6.664747 28 C 6.077139 9.994834 13.481765 7.370022 8.774267 29 C 6.285549 9.388455 12.191969 5.954133 7.825319 30 C 6.759510 10.294912 13.392418 7.157988 8.808799 31 C 8.184058 11.681272 14.638995 8.382212 10.048856 32 H 2.797430 2.360923 6.092894 3.311163 4.052532 33 H 3.241610 3.883417 7.410410 2.565924 2.075255 34 H 3.293333 2.292750 6.379814 3.357263 2.058590 35 H 4.400721 4.958619 6.931773 2.533444 5.181143 36 H 4.822399 3.917935 5.456451 3.125652 5.120326 37 H 3.893441 4.631732 7.088365 3.854998 5.911124 38 H 5.145178 4.566462 6.340631 0.976646 2.465611 39 H 6.426977 4.495221 4.501525 2.331780 3.832907 40 H 6.972894 2.577328 2.611570 5.841835 5.044320 41 H 8.347080 5.199730 2.601007 4.762145 5.369180 42 H 5.780792 3.093188 5.749179 4.832932 2.128633 43 H 2.449401 6.824881 11.106586 6.073534 6.613367 44 H 7.958286 6.126308 6.627505 4.578609 3.128740 45 H 4.435313 8.713660 12.651275 6.959334 8.009158 46 H 4.893345 7.393245 10.047545 3.846596 5.986655 47 H 6.780769 10.862215 14.484347 8.413378 9.692510 48 H 7.109451 9.856394 12.292752 6.110976 8.123427 6 7 8 9 10 6 N 0.000000 7 N 5.117037 0.000000 8 N 6.985168 2.255322 0.000000 9 N 7.602971 10.708940 12.824947 0.000000 10 C 3.191187 2.945109 4.383096 10.308046 0.000000 11 C 2.483681 4.438998 5.825806 10.025338 1.556551 12 C 3.571860 2.419615 3.596777 10.385114 1.549792 13 C 4.631420 3.311420 4.125843 11.733430 1.531781 14 C 3.005312 5.365017 6.865235 10.069504 2.546780 15 C 1.297568 4.891381 6.464187 8.861624 2.529189 16 C 5.501098 4.152255 4.297841 12.858902 2.570165 17 C 5.440792 3.592193 4.418244 12.085031 2.544930 18 C 1.375824 5.982552 7.793638 6.859204 4.382378 19 C 6.832216 5.042113 4.744795 14.146628 3.860735 20 C 6.783141 4.579434 4.853515 13.434334 3.840034 21 C 6.065411 2.199277 1.324118 12.360714 3.507282 22 C 2.314956 6.420924 7.943067 7.768019 4.753068 23 C 7.360812 5.196059 4.986831 14.384264 4.326840 24 C 2.448983 6.709281 8.678274 5.391741 5.484766 25 C 6.430906 1.323533 1.353615 11.832884 4.039374 26 C 3.734761 7.909830 9.799186 4.832232 6.781704 27 C 2.828008 6.495654 8.631805 4.832481 5.530416 28 C 4.870182 8.771796 10.742980 3.509818 7.876690 29 C 4.212116 7.515764 9.685613 3.509870 6.823995 30 C 5.063485 8.598170 10.693604 2.592091 7.897684 31 C 6.457881 9.732806 11.845606 1.163535 9.213915 32 H 3.327940 4.925410 5.933546 10.929999 2.141520 33 H 2.999271 2.717540 4.209053 9.418371 2.165570 34 H 4.022721 3.298842 3.917530 11.048295 2.202771 35 H 2.764378 5.292314 7.051415 9.268769 2.819080 36 H 4.039515 5.460187 6.747539 11.021581 2.763149 37 H 3.252166 6.374536 7.830158 10.137836 3.497059 38 H 3.752343 1.945281 4.033722 9.615195 1.929745 39 H 5.199041 3.496126 4.751793 11.357863 2.709178 40 H 7.576639 5.867182 5.274228 15.005301 4.724261 41 H 7.518820 5.168798 5.456932 13.820755 4.711589 42 H 6.403030 3.227062 2.154179 12.973076 3.908245 43 H 3.358837 7.255805 8.682538 7.738170 5.766169 44 H 7.142359 2.102566 2.149672 12.020002 4.873403 45 H 4.093855 8.330801 10.071764 5.636196 7.082065 46 H 2.452299 5.727953 7.917159 5.653432 4.738444 47 H 5.836961 9.733126 11.645957 3.491050 8.862079 48 H 4.845915 7.644410 9.863563 3.491083 7.148664 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520749 2.520325 0.000000 14 C 1.529712 3.905659 3.060897 0.000000 15 C 1.502808 2.892025 3.854867 2.489382 0.000000 16 C 3.163009 3.070257 1.395394 3.827796 4.486791 17 C 3.560862 3.635364 1.395886 3.611264 4.890554 18 C 3.665174 4.403981 5.861179 4.277689 2.217225 19 C 4.445692 4.370796 2.449857 4.851636 5.829160 20 C 4.740686 4.792129 2.440265 4.674931 6.151900 21 C 4.803757 2.523866 3.402060 5.991565 5.401020 22 C 3.912916 4.503721 6.154438 4.781115 2.437232 23 C 5.074299 5.062673 2.795197 5.183406 6.522048 24 C 4.924530 5.527589 6.982570 5.318041 3.578027 25 C 5.570235 3.465695 4.006469 6.469734 6.135878 26 C 6.153958 6.680171 8.288254 6.583065 4.722113 27 C 5.200640 5.762985 6.971245 5.365795 4.115764 28 C 7.344212 7.806950 9.382599 7.655721 5.970262 29 C 6.562250 7.035133 8.236680 6.632494 5.501281 30 C 7.522311 7.964399 9.362812 7.679870 6.298498 31 C 8.895474 9.287117 10.656582 8.982949 7.708695 32 H 1.094783 2.806553 2.638636 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187974 2.617986 34 H 2.745414 1.088793 2.861042 4.219343 3.076893 35 H 2.163962 4.187652 3.522288 1.090995 2.739822 36 H 2.169374 4.235438 2.686742 1.093193 3.442199 37 H 2.165092 4.704681 4.007923 1.093087 2.733406 38 H 3.225331 2.418228 2.703102 3.786054 3.728877 39 H 3.745911 3.881398 2.131157 3.614593 4.907357 40 H 5.161783 5.049963 3.426966 5.636461 6.479492 41 H 5.623862 5.704644 3.426534 5.379736 7.006989 42 H 4.969411 2.862401 3.711519 6.238392 5.568256 43 H 4.949662 5.364075 7.153253 5.830693 3.498206 44 H 6.419489 4.448442 4.798527 7.183221 6.978369 45 H 6.339642 6.867058 8.569996 6.883361 4.849151 46 H 4.546930 5.148212 6.111334 4.615992 3.708982 47 H 8.285548 8.718870 10.374730 8.627690 6.868255 48 H 7.027541 7.462740 8.476341 6.967913 6.135384 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620436 6.751670 0.000000 19 C 1.385825 2.786133 7.983538 0.000000 20 C 2.762021 1.392007 8.096671 2.428512 0.000000 21 C 3.439796 4.090483 6.840293 4.147261 4.709985 22 C 6.648501 7.243159 1.373373 8.011340 8.523836 23 C 2.370383 2.387635 8.613827 1.388700 1.387839 24 C 7.880872 7.709711 1.467739 9.232344 9.085539 25 C 4.602856 4.080722 7.279516 5.198144 4.728737 26 C 9.106610 9.076541 2.508200 10.473379 10.449401 27 C 8.053412 7.460771 2.478558 9.350499 8.835490 28 C 10.292954 10.057102 3.777476 11.649480 11.440006 29 C 9.369700 8.619466 3.758539 10.646524 9.979852 30 C 10.414119 9.856158 4.267154 11.731501 11.230775 31 C 11.753705 11.065002 5.695683 13.054154 12.426691 32 H 2.755100 3.856959 4.315350 3.989147 4.830241 33 H 4.123337 4.468703 3.612727 5.446804 5.718628 34 H 2.909168 4.161243 4.713599 4.189131 5.156046 35 H 4.550926 3.809541 4.075189 5.572619 4.968513 36 H 3.362243 2.986493 5.339829 4.149052 3.837181 37 H 4.552830 4.616812 4.323554 5.521913 5.572780 38 H 3.982395 2.866213 4.858417 5.029625 4.178672 39 H 3.355141 1.084345 6.524330 3.870426 2.149190 40 H 2.154289 3.869942 8.651531 1.083857 3.414797 41 H 3.846536 2.167049 8.857366 3.404489 1.084607 42 H 3.347965 4.591133 7.109850 3.980631 5.090045 43 H 7.567304 8.279010 2.219687 8.921902 9.548429 44 H 5.483622 4.605691 7.994909 5.958344 5.140063 45 H 9.245784 9.484212 2.740925 10.618019 10.833712 46 H 7.274563 6.487993 2.666022 8.525452 7.850854 47 H 11.234320 11.094275 4.655301 12.600673 12.476555 48 H 9.696988 8.688885 4.628180 10.915237 10.011792 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711896 8.835074 0.000000 24 C 7.860160 2.536348 9.745354 0.000000 25 C 2.089820 7.649749 5.229720 8.000235 0.000000 26 C 8.956380 3.029935 11.059105 1.403614 9.169585 27 C 7.983073 3.768190 9.669884 1.403619 7.768449 28 C 10.003394 4.411562 12.148238 2.425141 10.004771 29 C 9.138922 4.951276 10.892412 2.426002 8.732910 30 C 10.088525 5.212548 12.075851 2.799651 9.808831 31 C 11.323858 6.617401 13.335197 4.228206 10.894679 32 H 4.797847 4.233772 4.857100 5.688929 5.924605 33 H 3.247296 3.775277 6.101369 4.631208 3.889944 34 H 2.645780 4.497504 5.139779 5.981662 4.132600 35 H 6.304802 4.871528 5.719375 4.864126 6.452123 36 H 5.961845 5.803183 4.322961 6.375280 6.415484 37 H 6.876183 4.697759 5.948909 5.370425 7.496878 38 H 3.671117 5.579708 5.075998 5.536512 3.129237 39 H 4.554465 7.206536 3.375029 7.309976 4.103394 40 H 4.637619 8.530727 2.164087 9.965424 5.932722 41 H 5.520025 9.390066 2.146722 9.746115 5.204148 42 H 1.080769 6.922506 4.803408 8.247721 3.149717 43 H 7.584389 1.081201 9.807963 2.945851 8.443421 44 H 3.135163 8.478649 5.778297 8.578836 1.081215 45 H 9.135409 2.738642 11.322595 2.164555 9.573105 46 H 7.324995 4.028991 8.748636 2.148144 7.001152 47 H 10.886283 5.076645 13.148505 3.409853 10.947124 48 H 9.441206 5.892836 11.027359 3.411068 8.806342 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430889 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717231 2.451728 2.451552 1.428556 32 H 6.810329 6.134399 8.076452 7.512761 8.386291 33 H 5.731790 4.911001 6.825683 6.150247 7.008153 34 H 7.024724 6.428004 8.244533 7.740868 8.563069 35 H 6.187766 4.660838 7.125642 5.841472 6.979770 36 H 7.661124 6.340363 8.715501 7.574396 8.680359 37 H 6.510388 5.573851 7.606924 6.818117 7.743816 38 H 6.874865 5.163780 7.721991 6.239789 7.448427 39 H 8.704068 6.881569 9.575430 7.946318 9.241487 40 H 11.149963 10.190612 12.375461 11.514681 12.545622 41 H 11.133070 9.363936 12.047901 10.426392 11.729327 42 H 9.279284 8.531024 10.408230 9.744820 10.622435 43 H 2.927584 4.311137 4.259460 5.312231 5.292629 44 H 9.750862 8.196692 10.477760 9.042661 10.155852 45 H 1.085283 3.406921 2.133555 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413061 2.159947 48 H 3.878419 2.150584 3.413148 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785040 0.000000 33 H 8.323017 3.301021 0.000000 34 H 9.926011 2.578049 1.778475 0.000000 35 H 8.219030 3.061664 4.289486 4.727676 0.000000 36 H 9.955272 2.501204 4.743090 4.520065 1.775665 37 H 9.049684 2.483878 4.905978 4.855764 1.774301 38 H 8.613608 4.033236 2.566672 3.473943 3.486922 39 H 10.381236 4.310296 4.507693 4.621310 3.490969 40 H 13.895268 4.521074 6.125992 4.662535 6.452690 41 H 12.859442 5.808492 6.569965 6.159500 5.525952 42 H 11.905592 4.726899 3.641063 2.544244 6.711929 43 H 6.626654 5.172335 4.590759 5.262997 5.934245 44 H 11.147374 6.857702 4.779904 5.184215 7.047454 45 H 4.583086 6.842655 5.943499 7.047662 6.647586 46 H 4.597652 5.563026 4.412781 5.915731 3.817536 47 H 2.673696 8.957243 7.720615 9.090486 8.141751 48 H 2.673387 8.041588 6.636881 8.267012 6.066438 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983398 4.821880 0.000000 39 H 3.133822 4.672212 2.394672 0.000000 40 H 4.961216 6.180788 6.006826 4.954205 0.000000 41 H 4.505160 6.274350 4.731618 2.501102 4.303187 42 H 6.195807 7.016089 4.496713 5.224896 4.234248 43 H 6.849195 5.674903 6.556686 8.261238 9.376024 44 H 7.091664 8.242644 3.647984 4.460064 6.724189 45 H 7.970118 6.712323 7.409597 9.223237 11.207131 46 H 5.513708 4.974492 4.242802 5.854026 9.416241 47 H 9.700402 8.515539 8.757538 10.637827 13.290351 48 H 7.821906 7.237708 6.324684 7.910414 11.839926 41 42 43 44 45 41 H 0.000000 42 H 5.989804 0.000000 43 H 10.432959 7.587125 0.000000 44 H 5.409302 4.166865 9.274843 0.000000 45 H 11.589700 9.337816 2.281273 10.236746 0.000000 46 H 8.334648 7.935577 4.777565 7.400877 4.298872 47 H 13.105060 11.246531 4.716195 11.429274 2.459458 48 H 10.351878 10.136195 6.332070 8.995766 4.963541 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484801 4.307664 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1775813425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1233224558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2509 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2910 1150. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001291 -0.000001723 -0.000001384 2 9 0.000000824 -0.000001202 0.000001001 3 9 -0.000000759 0.000000874 0.000002654 4 8 -0.000000498 0.000000755 0.000000629 5 7 0.000000106 -0.000000502 0.000002552 6 7 0.000000031 -0.000000172 -0.000001419 7 7 -0.000000070 0.000000173 0.000002638 8 7 0.000000309 -0.000000664 0.000004194 9 7 -0.000000879 0.000001189 -0.000003371 10 6 -0.000000171 0.000000000 0.000000566 11 6 0.000000138 -0.000000201 -0.000000661 12 6 0.000000564 -0.000000787 0.000001176 13 6 -0.000000321 0.000000265 0.000001100 14 6 -0.000000382 0.000000559 -0.000001267 15 6 0.000000569 -0.000000579 -0.000001163 16 6 0.000000338 -0.000000317 0.000001217 17 6 -0.000000668 0.000001114 0.000001689 18 6 0.000000394 -0.000000740 -0.000001885 19 6 0.000000140 -0.000000192 0.000001921 20 6 -0.000000957 0.000001360 0.000001939 21 6 0.000000665 -0.000000901 0.000003057 22 6 0.000001113 -0.000001577 -0.000001795 23 6 -0.000000515 0.000000667 0.000002254 24 6 0.000000304 -0.000000287 -0.000002171 25 6 -0.000000288 0.000000346 0.000003651 26 6 0.000000737 -0.000000724 -0.000002777 27 6 -0.000000346 0.000000612 -0.000002028 28 6 0.000000285 -0.000000285 -0.000003306 29 6 -0.000000439 0.000000945 -0.000002132 30 6 -0.000000288 0.000000492 -0.000002826 31 6 -0.000000726 0.000000864 -0.000003055 32 1 0.000000562 -0.000000731 -0.000000561 33 1 0.000000587 -0.000000812 0.000000893 34 1 0.000000936 -0.000001327 0.000001074 35 1 -0.000000753 0.000001060 -0.000001298 36 1 -0.000000563 0.000000833 -0.000000890 37 1 -0.000000216 0.000000342 -0.000002092 38 1 -0.000000627 0.000000823 0.000001274 39 1 -0.000001200 0.000001620 0.000001331 40 1 0.000000443 -0.000000689 0.000001989 41 1 -0.000001477 0.000002009 0.000002251 42 1 0.000001079 -0.000001475 0.000003004 43 1 0.000001545 -0.000002115 -0.000002194 44 1 -0.000000581 0.000000735 0.000004222 45 1 0.000001055 -0.000001426 -0.000003018 46 1 -0.000000679 0.000000913 -0.000001452 47 1 0.000000546 -0.000000735 -0.000003571 48 1 -0.000001159 0.000001610 -0.000001965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004222 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000054 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 DE= 3.64D-12 DEPred=-4.52D-12 R=-8.05D-01 Trust test=-8.05D-01 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00138 0.00216 0.00349 0.00366 0.00643 Eigenvalues --- 0.00710 0.01036 0.01264 0.01432 0.01534 Eigenvalues --- 0.01812 0.01895 0.01920 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02164 0.02168 0.02173 Eigenvalues --- 0.02182 0.02197 0.02205 0.02208 0.02223 Eigenvalues --- 0.02243 0.02248 0.02257 0.02268 0.02427 Eigenvalues --- 0.02483 0.02511 0.02772 0.03210 0.04072 Eigenvalues --- 0.04910 0.05166 0.05400 0.05621 0.05646 Eigenvalues --- 0.05680 0.05895 0.06283 0.06707 0.06793 Eigenvalues --- 0.07907 0.08534 0.08581 0.09167 0.12756 Eigenvalues --- 0.14618 0.15361 0.15603 0.15950 0.15995 Eigenvalues --- 0.16000 0.16004 0.16005 0.16006 0.16013 Eigenvalues --- 0.16056 0.16109 0.16203 0.16333 0.17226 Eigenvalues --- 0.17774 0.19616 0.20525 0.21831 0.22124 Eigenvalues --- 0.22608 0.22763 0.23268 0.23977 0.24140 Eigenvalues --- 0.24548 0.24647 0.24959 0.25001 0.25059 Eigenvalues --- 0.25302 0.25649 0.25886 0.26601 0.27453 Eigenvalues --- 0.27999 0.28717 0.30343 0.31930 0.32181 Eigenvalues --- 0.33125 0.33686 0.34240 0.34452 0.34459 Eigenvalues --- 0.34605 0.34674 0.34897 0.35304 0.35344 Eigenvalues --- 0.35357 0.35432 0.35485 0.35534 0.35566 Eigenvalues --- 0.35620 0.35902 0.35959 0.36259 0.36269 Eigenvalues --- 0.37049 0.40854 0.41616 0.42344 0.42699 Eigenvalues --- 0.43140 0.44628 0.45005 0.45526 0.46245 Eigenvalues --- 0.46544 0.46806 0.47384 0.47478 0.47722 Eigenvalues --- 0.49109 0.49531 0.49708 0.50344 0.52135 Eigenvalues --- 0.53031 0.53821 0.55734 0.56367 0.61431 Eigenvalues --- 0.63970 0.67237 1.26152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.34660565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.29095 0.70905 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 0.00000 -0.00000 2.66293 R6 1.84559 0.00000 -0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 0.00000 2.65246 R42 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 -0.00000 0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 -0.00000 0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 -0.00000 0.00000 1.56207 A2 1.85976 0.00000 -0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 0.00000 -0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 -0.00000 0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 0.00000 1.95537 A7 1.79110 -0.00000 -0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 0.00000 -0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90092 0.00000 -0.00000 0.00000 -0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 -0.00000 0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 0.00000 -0.00000 0.00000 -0.00000 1.91537 A15 1.94105 0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 -0.00000 -0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 -0.00000 0.00000 1.85778 A18 1.92590 -0.00000 -0.00000 0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 0.00000 -0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 -0.00000 0.00000 -0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 -0.00000 0.00000 -0.00000 0.00000 1.89988 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 -0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 0.00000 1.92332 A31 1.92853 0.00000 0.00000 -0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 -0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 -0.00000 0.00000 -0.00000 1.89644 A35 1.89371 -0.00000 -0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 0.00000 2.12105 A38 2.17841 -0.00000 -0.00000 0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 -0.00000 0.00000 -0.00000 2.04592 A41 2.15533 0.00000 0.00000 -0.00000 0.00000 2.15533 A42 2.13214 0.00000 -0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 -0.00000 0.00000 2.05811 A44 2.09291 -0.00000 -0.00000 0.00000 -0.00000 2.09291 A45 2.00214 0.00000 -0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 0.00000 2.11126 A50 2.12337 -0.00000 -0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 -0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 -0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.309748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632924 2.627159 2 9 0 -3.562641 -1.018298 1.751374 3 9 0 -6.953618 -0.906254 -1.480881 4 8 0 -0.769909 0.275705 -1.203494 5 7 0 -2.138934 1.986193 0.764073 6 7 0 1.556363 -1.068369 0.257617 7 7 0 -1.855377 2.696715 -0.349261 8 7 0 -3.726547 3.486158 0.631545 9 7 0 8.613719 0.927776 -1.745953 10 6 0 -1.497854 -0.216112 -0.101703 11 6 0 -0.873061 -1.582480 0.305144 12 6 0 -1.381963 0.793746 1.068175 13 6 0 -2.971752 -0.418650 -0.466330 14 6 0 -0.802274 -2.536192 -0.888775 15 6 0 0.489347 -1.405877 0.914313 16 6 0 -3.934341 -0.803527 0.467703 17 6 0 -3.417783 -0.208115 -1.772174 18 6 0 2.655956 -0.964153 1.077936 19 6 0 -5.274488 -0.974046 0.158767 20 6 0 -4.752334 -0.368045 -2.134220 21 6 0 -3.261076 2.458890 1.325335 22 6 0 2.411909 -1.233588 2.402323 23 6 0 -5.660341 -0.748619 -1.156067 24 6 0 3.943100 -0.572114 0.491571 25 6 0 -2.836257 3.584665 -0.383321 26 6 0 5.139614 -0.645047 1.221754 27 6 0 3.982974 -0.109279 -0.832944 28 6 0 6.342531 -0.258831 0.652483 29 6 0 5.180506 0.278097 -1.414066 30 6 0 6.367934 0.206279 -0.671326 31 6 0 7.605669 0.603753 -1.263607 32 1 0 -1.531022 -2.008844 1.069244 33 1 0 -0.331472 1.063783 1.198727 34 1 0 -1.765586 0.383498 2.000912 35 1 0 -0.133810 -2.135206 -1.652082 36 1 0 -1.794023 -2.674819 -1.327280 37 1 0 -0.424458 -3.511210 -0.570288 38 1 0 -0.985479 1.225349 -1.277960 39 1 0 -2.686378 0.083313 -2.517775 40 1 0 -5.988713 -1.269649 0.918536 41 1 0 -5.088776 -0.202659 -3.151976 42 1 0 -3.687186 2.036024 2.224042 43 1 0 3.095208 -1.209230 3.239881 44 1 0 -2.900718 4.328099 -1.165739 45 1 0 5.137245 -1.017455 2.241139 46 1 0 3.057527 -0.055950 -1.396247 47 1 0 7.264160 -0.319585 1.222247 48 1 0 5.204167 0.637903 -2.437755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454871 0.000000 3 F 8.771106 4.686017 0.000000 4 O 4.545659 4.266736 6.301764 0.000000 5 N 4.998357 3.468237 6.048739 2.944710 0.000000 6 N 2.562172 5.332731 8.687257 3.058255 4.821003 7 N 5.869810 4.596601 6.344605 2.787337 1.350837 8 N 7.094580 4.644459 5.845478 4.734563 2.188144 9 N 9.345231 12.817263 15.677242 9.421886 11.092341 10 C 3.815789 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395722 3.814246 12 C 3.593750 2.916439 6.358539 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826790 14 C 3.952737 4.110233 6.391113 2.829640 4.997052 15 C 1.749184 4.155658 7.834814 2.983044 4.293783 16 C 5.235002 1.353551 3.594936 3.737816 3.330744 17 C 6.233253 3.618393 3.615851 2.751130 3.589288 18 C 2.536736 6.255190 9.944587 4.298689 5.638619 19 C 6.554716 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557675 21 C 5.884005 3.516147 5.730089 4.167395 1.340768 22 C 1.712529 6.013761 10.143940 5.040223 5.810423 23 C 7.505942 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623800 11.078839 5.079813 6.603811 25 C 7.016588 5.125605 6.190772 3.986439 2.087555 26 C 4.702764 8.726343 12.394303 6.453842 7.753074 27 C 4.966843 8.027535 10.984719 4.782826 6.664775 28 C 6.077139 9.994838 13.481765 7.370020 8.774271 29 C 6.285550 9.388465 12.191970 5.954141 7.825349 30 C 6.759511 10.294920 13.392418 7.157990 8.808817 31 C 8.184059 11.681280 14.638995 8.382216 10.048876 32 H 2.797431 2.360923 6.092897 3.311163 4.052531 33 H 3.241600 3.883417 7.410409 2.565924 2.075255 34 H 3.293328 2.292751 6.379814 3.357263 2.058590 35 H 4.400724 4.958616 6.931769 2.533445 5.181144 36 H 4.822401 3.917930 5.456449 3.125656 5.120326 37 H 3.893446 4.631729 7.088364 3.854999 5.911124 38 H 5.145171 4.566462 6.340630 0.976647 2.465611 39 H 6.426974 4.495221 4.501525 2.331780 3.832906 40 H 6.972897 2.577328 2.611570 5.841835 5.044319 41 H 8.347079 5.199730 2.601008 4.762145 5.369178 42 H 5.780786 3.093187 5.749177 4.832932 2.128633 43 H 2.449400 6.824885 11.106588 6.073529 6.613365 44 H 7.958278 6.126308 6.627500 4.578610 3.128740 45 H 4.435313 8.713661 12.651275 6.959327 8.009145 46 H 4.893346 7.393257 10.047547 3.846610 5.986696 47 H 6.780769 10.862218 14.484346 8.413373 9.692507 48 H 7.109452 9.856405 12.292753 6.110988 8.123468 6 7 8 9 10 6 N 0.000000 7 N 5.117044 0.000000 8 N 6.985176 2.255322 0.000000 9 N 7.602971 10.708963 12.824975 0.000000 10 C 3.191190 2.945109 4.383095 10.308053 0.000000 11 C 2.483681 4.438998 5.825806 10.025337 1.556551 12 C 3.571868 2.419616 3.596777 10.385131 1.549792 13 C 4.631421 3.311419 4.125841 11.733433 1.531781 14 C 3.005309 5.365018 6.865234 10.069496 2.546780 15 C 1.297568 4.891382 6.464188 8.861623 2.529189 16 C 5.501101 4.152254 4.297839 12.858907 2.570165 17 C 5.440792 3.592190 4.418241 12.085031 2.544930 18 C 1.375824 5.982556 7.793643 6.859204 4.382380 19 C 6.832217 5.042112 4.744792 14.146631 3.860735 20 C 6.783141 4.579431 4.853511 13.434333 3.840033 21 C 6.065418 2.199277 1.324117 12.360739 3.507281 22 C 2.314956 6.420921 7.943066 7.768020 4.753067 23 C 7.360812 5.196057 4.986827 14.384264 4.326840 24 C 2.448983 6.709291 8.678286 5.391741 5.484769 25 C 6.430913 1.323533 1.353615 11.832911 4.039373 26 C 3.734763 7.909828 9.799185 4.832231 6.781704 27 C 2.828006 6.495684 8.631837 4.832480 5.530425 28 C 4.870183 8.771799 10.742985 3.509818 7.876691 29 C 4.212114 7.515796 9.685648 3.509869 6.824004 30 C 5.063484 8.598189 10.693625 2.592091 7.897689 31 C 6.457880 9.732827 11.845631 1.163535 9.213920 32 H 3.327939 4.925409 5.933545 10.929998 2.141520 33 H 2.999281 2.717540 4.209053 9.418391 2.165571 34 H 4.022728 3.298842 3.917529 11.048313 2.202771 35 H 2.764376 5.292315 7.051414 9.268761 2.819080 36 H 4.039513 5.460188 6.747538 11.021573 2.763149 37 H 3.252161 6.374537 7.830157 10.137822 3.497059 38 H 3.752346 1.945282 4.033723 9.615205 1.929745 39 H 5.199040 3.496123 4.751791 11.357862 2.709179 40 H 7.576641 5.867181 5.274225 15.005305 4.724261 41 H 7.518819 5.168795 5.456928 13.820751 4.711589 42 H 6.403038 3.227062 2.154179 12.973101 3.908245 43 H 3.358837 7.255801 8.682536 7.738172 5.766167 44 H 7.142365 2.102566 2.149672 12.020030 4.873402 45 H 4.093857 8.330787 10.071749 5.636195 7.082061 46 H 2.452295 5.727999 7.917204 5.653432 4.738458 47 H 5.836962 9.733122 11.645954 3.491050 8.862078 48 H 4.845913 7.644455 9.863611 3.491083 7.148676 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060896 0.000000 15 C 1.502808 2.892026 3.854867 2.489382 0.000000 16 C 3.163009 3.070257 1.395394 3.827794 4.486792 17 C 3.560862 3.635364 1.395886 3.611263 4.890553 18 C 3.665174 4.403986 5.861180 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851633 5.829161 20 C 4.740687 4.792128 2.440265 4.674931 6.151900 21 C 4.803757 2.523866 3.402059 5.991564 5.401021 22 C 3.912916 4.503720 6.154437 4.781116 2.437232 23 C 5.074299 5.062673 2.795197 5.183404 6.522049 24 C 4.924530 5.527598 6.982572 5.318038 3.578027 25 C 5.570235 3.465695 4.006467 6.469734 6.135879 26 C 6.153959 6.680171 8.288254 6.583069 4.722114 27 C 5.200639 5.763008 6.971251 5.365782 4.115763 28 C 7.344213 7.806954 9.382599 7.655722 5.970262 29 C 6.562248 7.035156 8.236685 6.632481 5.501281 30 C 7.522310 7.964414 9.362815 7.679863 6.298498 31 C 8.895474 9.287133 10.656585 8.982942 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187976 2.617987 34 H 2.745414 1.088793 2.861042 4.219343 3.076895 35 H 2.163962 4.187653 3.522285 1.090995 2.739823 36 H 2.169374 4.235438 2.686741 1.093193 3.442199 37 H 2.165092 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728876 39 H 3.745912 3.881397 2.131157 3.614595 4.907356 40 H 5.161783 5.049963 3.426966 5.636458 6.479493 41 H 5.623863 5.704643 3.426534 5.379736 7.006989 42 H 4.969410 2.862400 3.711518 6.238390 5.568258 43 H 4.949662 5.364073 7.153253 5.830694 3.498206 44 H 6.419488 4.448443 4.798525 7.183221 6.978369 45 H 6.339646 6.867049 8.569994 6.883371 4.849154 46 H 4.546927 5.148245 6.111342 4.615971 3.708980 47 H 8.285550 8.718869 10.374729 8.627694 6.868256 48 H 7.027538 7.462771 8.476349 6.967894 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620438 6.751669 0.000000 19 C 1.385825 2.786133 7.983540 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439795 4.090481 6.840299 4.147259 4.709983 22 C 6.648503 7.243157 1.373373 8.011342 8.523835 23 C 2.370383 2.387635 8.613827 1.388700 1.387839 24 C 7.880875 7.709710 1.467739 9.232347 9.085538 25 C 4.602854 4.080719 7.279521 5.198141 4.728733 26 C 9.106612 9.076539 2.508200 10.473381 10.449399 27 C 8.053418 7.460773 2.478558 9.350503 8.835491 28 C 10.292956 10.057100 3.777476 11.649481 11.440004 29 C 9.369707 8.619468 3.758539 10.646528 9.979852 30 C 10.414123 9.856158 4.267154 11.731505 11.230774 31 C 11.753710 11.065002 5.695684 13.054158 12.426689 32 H 2.755101 3.856961 4.315350 3.989149 4.830244 33 H 4.123337 4.468702 3.612733 5.446804 5.718627 34 H 2.909168 4.161243 4.713606 4.189131 5.156046 35 H 4.550922 3.809538 4.075188 5.572615 4.968509 36 H 3.362239 2.986495 5.339828 4.149047 3.837181 37 H 4.552829 4.616813 4.323551 5.521912 5.572781 38 H 3.982394 2.866212 4.858417 5.029624 4.178670 39 H 3.355141 1.084345 6.524328 3.870426 2.149189 40 H 2.154289 3.869942 8.651534 1.083857 3.414797 41 H 3.846536 2.167049 8.857364 3.404489 1.084607 42 H 3.347964 4.591131 7.109857 3.980629 5.090043 43 H 7.567306 8.279008 2.219687 8.921904 9.548428 44 H 5.483620 4.605687 7.994913 5.958341 5.140059 45 H 9.245784 9.484209 2.740926 10.618019 10.833711 46 H 7.274572 6.487997 2.666022 8.525458 7.850856 47 H 11.234320 11.094272 4.655301 12.600674 12.476552 48 H 9.696996 8.688888 4.628180 10.915242 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853980 0.000000 23 C 4.711894 8.835075 0.000000 24 C 7.860171 2.536349 9.745355 0.000000 25 C 2.089819 7.649746 5.229717 8.000246 0.000000 26 C 8.956380 3.029934 11.059104 1.403614 9.169583 27 C 7.983102 3.768192 9.669886 1.403619 7.768481 28 C 10.003399 4.411562 12.148238 2.425141 10.004774 29 C 9.138954 4.951277 10.892414 2.426002 8.732945 30 C 10.088545 5.212549 12.075852 2.799651 9.808852 31 C 11.323881 6.617402 13.335198 4.228206 10.894703 32 H 4.797845 4.233772 4.857103 5.688929 5.924604 33 H 3.247296 3.775274 6.101369 4.631219 3.889945 34 H 2.645779 4.497506 5.139778 5.981672 4.132600 35 H 6.304801 4.871529 5.719371 4.864124 6.452124 36 H 5.961843 5.803184 4.322959 6.375278 6.415485 37 H 6.876182 4.697761 5.948909 5.370418 7.496878 38 H 3.671118 5.579703 5.075997 5.536515 3.129238 39 H 4.554463 7.206533 3.375029 7.309974 4.103391 40 H 4.637617 8.530731 2.164087 9.965428 5.932720 41 H 5.520022 9.390065 2.146722 9.746113 5.204144 42 H 1.080769 6.922506 4.803406 8.247733 3.149717 43 H 7.584387 1.081201 9.807964 2.945852 8.443418 44 H 3.135163 8.478646 5.778293 8.578847 1.081215 45 H 9.135396 2.738640 11.322594 2.164555 9.573089 46 H 7.325037 4.028993 8.748639 2.148144 7.001199 47 H 10.886281 5.076644 13.148504 3.409853 10.947120 48 H 9.441249 5.892838 11.027362 3.411068 8.806391 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430889 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717231 2.451728 2.451551 1.428556 32 H 6.810330 6.134397 8.076452 7.512759 8.386290 33 H 5.731790 4.911030 6.825688 6.150276 7.008170 34 H 7.024727 6.428026 8.244538 7.740891 8.563084 35 H 6.187771 4.660824 7.125644 5.841458 6.979764 36 H 7.661128 6.340352 8.715502 7.574385 8.680354 37 H 6.510392 5.573830 7.606923 6.818096 7.743805 38 H 6.874861 5.163797 7.721990 6.239806 7.448435 39 H 8.704064 6.881570 9.575427 7.946318 9.241485 40 H 11.149965 10.190617 12.375464 11.514686 12.545626 41 H 11.133067 9.363935 12.047898 10.426390 11.729324 42 H 9.279285 8.531052 10.408236 9.744850 10.622455 43 H 2.927583 4.311140 4.259460 5.312235 5.292631 44 H 9.750859 8.196725 10.477763 9.042697 10.155873 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413148 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323036 3.301019 0.000000 34 H 9.926027 2.578047 1.778475 0.000000 35 H 8.219023 3.061664 4.289489 4.727677 0.000000 36 H 9.955265 2.501204 4.743091 4.520063 1.775665 37 H 9.049672 2.483879 4.905979 4.855764 1.774301 38 H 8.613618 4.033235 2.566672 3.473943 3.486923 39 H 10.381234 4.310299 4.507692 4.621309 3.490967 40 H 13.895272 4.521076 6.125992 4.662535 6.452685 41 H 12.859439 5.808495 6.569965 6.159499 5.525949 42 H 11.905615 4.726897 3.641063 2.544244 6.711928 43 H 6.626657 5.172335 4.590755 5.262997 5.934247 44 H 11.147399 6.857701 4.779904 5.184215 7.047455 45 H 4.583086 6.842658 5.943487 7.047656 6.647598 46 H 4.597652 5.563023 4.412823 5.915760 3.817510 47 H 2.673696 8.957244 7.720614 9.090487 8.141756 48 H 2.673387 8.041585 6.636918 8.267040 6.066417 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983401 4.821881 0.000000 39 H 3.133826 4.672214 2.394670 0.000000 40 H 4.961210 6.180786 6.006825 4.954205 0.000000 41 H 4.505162 6.274351 4.731616 2.501101 4.303187 42 H 6.195804 7.016087 4.496713 5.224894 4.234246 43 H 6.849196 5.674905 6.556681 8.261235 9.376028 44 H 7.091665 8.242645 3.647985 4.460061 6.724187 45 H 7.970128 6.712338 7.409586 9.223233 11.207132 46 H 5.513689 4.974460 4.242830 5.854029 9.416248 47 H 9.700407 8.515544 8.757533 10.637823 13.290353 48 H 7.821889 7.237679 6.324709 7.910416 11.839932 41 42 43 44 45 41 H 0.000000 42 H 5.989802 0.000000 43 H 10.432958 7.587125 0.000000 44 H 5.409297 4.166864 9.274839 0.000000 45 H 11.589697 9.337805 2.281267 10.236729 0.000000 46 H 8.334648 7.935615 4.777569 7.400925 4.298872 47 H 13.105057 11.246530 4.716193 11.429269 2.459457 48 H 10.351876 10.136235 6.332075 8.995818 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307664 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1773908705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1231319812 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2379 138. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1466 488. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001272 -0.000001730 -0.000001408 2 9 0.000000843 -0.000001208 0.000001040 3 9 -0.000000669 0.000000885 0.000002685 4 8 -0.000000544 0.000000773 0.000000581 5 7 0.000000313 -0.000000511 0.000002343 6 7 0.000000096 -0.000000175 -0.000001427 7 7 -0.000000189 0.000000206 0.000002667 8 7 0.000000245 -0.000000501 0.000004116 9 7 -0.000000770 0.000001237 -0.000003416 10 6 -0.000000042 0.000000043 0.000000578 11 6 0.000000175 -0.000000243 -0.000000620 12 6 0.000000507 -0.000000747 0.000001207 13 6 -0.000000208 0.000000261 0.000001141 14 6 -0.000000379 0.000000570 -0.000001262 15 6 0.000000462 -0.000000596 -0.000001126 16 6 0.000000235 -0.000000357 0.000001314 17 6 -0.000000808 0.000001114 0.000001502 18 6 0.000000506 -0.000000701 -0.000001834 19 6 0.000000089 -0.000000178 0.000001853 20 6 -0.000000977 0.000001341 0.000002007 21 6 0.000000603 -0.000000924 0.000003168 22 6 0.000001129 -0.000001576 -0.000001868 23 6 -0.000000532 0.000000682 0.000002195 24 6 0.000000272 -0.000000292 -0.000002193 25 6 -0.000000156 0.000000201 0.000003673 26 6 0.000000659 -0.000000749 -0.000002788 27 6 -0.000000346 0.000000597 -0.000001969 28 6 0.000000329 -0.000000308 -0.000003295 29 6 -0.000000474 0.000000970 -0.000002127 30 6 -0.000000203 0.000000529 -0.000002867 31 6 -0.000000914 0.000000796 -0.000002976 32 1 0.000000531 -0.000000735 -0.000000571 33 1 0.000000563 -0.000000807 0.000000883 34 1 0.000000943 -0.000001344 0.000001100 35 1 -0.000000744 0.000001069 -0.000001310 36 1 -0.000000581 0.000000839 -0.000000892 37 1 -0.000000219 0.000000353 -0.000002083 38 1 -0.000000607 0.000000809 0.000001294 39 1 -0.000001174 0.000001609 0.000001339 40 1 0.000000453 -0.000000681 0.000001995 41 1 -0.000001463 0.000002002 0.000002273 42 1 0.000001037 -0.000001511 0.000003079 43 1 0.000001543 -0.000002116 -0.000002214 44 1 -0.000000590 0.000000730 0.000004227 45 1 0.000001061 -0.000001449 -0.000003038 46 1 -0.000000668 0.000000941 -0.000001439 47 1 0.000000550 -0.000000755 -0.000003581 48 1 -0.000001162 0.000001638 -0.000001956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004227 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000028 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 36 DE= -9.55D-12 DEPred=-1.31D-11 R= 7.29D-01 Trust test= 7.29D-01 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00161 0.00266 0.00322 0.00362 0.00625 Eigenvalues --- 0.00715 0.01029 0.01240 0.01438 0.01534 Eigenvalues --- 0.01814 0.01897 0.01918 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02163 0.02167 0.02171 Eigenvalues --- 0.02182 0.02197 0.02205 0.02207 0.02222 Eigenvalues --- 0.02244 0.02249 0.02257 0.02269 0.02426 Eigenvalues --- 0.02481 0.02511 0.02773 0.03221 0.04058 Eigenvalues --- 0.04910 0.05123 0.05386 0.05612 0.05644 Eigenvalues --- 0.05680 0.05906 0.06280 0.06699 0.06800 Eigenvalues --- 0.07900 0.08513 0.08592 0.09161 0.12710 Eigenvalues --- 0.14138 0.15279 0.15550 0.15955 0.15994 Eigenvalues --- 0.16000 0.16004 0.16005 0.16005 0.16014 Eigenvalues --- 0.16060 0.16113 0.16195 0.16333 0.17221 Eigenvalues --- 0.17689 0.19655 0.20538 0.21763 0.22117 Eigenvalues --- 0.22578 0.22753 0.23101 0.23901 0.24137 Eigenvalues --- 0.24418 0.24655 0.24959 0.25003 0.25060 Eigenvalues --- 0.25308 0.25633 0.25849 0.26560 0.27392 Eigenvalues --- 0.28015 0.28723 0.30346 0.31863 0.32091 Eigenvalues --- 0.33093 0.33650 0.34250 0.34448 0.34452 Eigenvalues --- 0.34568 0.34675 0.34904 0.35243 0.35343 Eigenvalues --- 0.35358 0.35404 0.35463 0.35537 0.35557 Eigenvalues --- 0.35610 0.35902 0.35959 0.36230 0.36262 Eigenvalues --- 0.37092 0.40654 0.41630 0.42333 0.42506 Eigenvalues --- 0.43150 0.44545 0.44856 0.45486 0.46179 Eigenvalues --- 0.46526 0.46644 0.47169 0.47430 0.47675 Eigenvalues --- 0.49020 0.49279 0.49684 0.49882 0.52114 Eigenvalues --- 0.52861 0.53759 0.55289 0.56342 0.61289 Eigenvalues --- 0.63857 0.66941 1.25911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.71009389D-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= 1.61137471D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 -0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 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0.00000 2.10887 A59 2.25274 0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09259 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0.00000 0.00000 0.02244 D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.218268D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632923 2.627161 2 9 0 -3.562641 -1.018293 1.751376 3 9 0 -6.953618 -0.906258 -1.480881 4 8 0 -0.769909 0.275703 -1.203495 5 7 0 -2.138934 1.986194 0.764069 6 7 0 1.556363 -1.068368 0.257618 7 7 0 -1.855377 2.696715 -0.349266 8 7 0 -3.726548 3.486158 0.631537 9 7 0 8.613718 0.927778 -1.745952 10 6 0 -1.497854 -0.216112 -0.101702 11 6 0 -0.873061 -1.582479 0.305147 12 6 0 -1.381963 0.793748 1.068173 13 6 0 -2.971752 -0.418650 -0.466329 14 6 0 -0.802274 -2.536193 -0.888770 15 6 0 0.489347 -1.405875 0.914315 16 6 0 -3.934341 -0.803526 0.467704 17 6 0 -3.417782 -0.208119 -1.772174 18 6 0 2.655957 -0.964152 1.077937 19 6 0 -5.274488 -0.974045 0.158768 20 6 0 -4.752334 -0.368050 -2.134220 21 6 0 -3.261076 2.458892 1.325330 22 6 0 2.411910 -1.233587 2.402324 23 6 0 -5.660341 -0.748622 -1.156066 24 6 0 3.943100 -0.572114 0.491572 25 6 0 -2.836257 3.584664 -0.383328 26 6 0 5.139617 -0.645065 1.221748 27 6 0 3.982971 -0.109261 -0.832937 28 6 0 6.342534 -0.258848 0.652477 29 6 0 5.180503 0.278116 -1.414059 30 6 0 6.367933 0.206280 -0.671325 31 6 0 7.605668 0.603755 -1.263606 32 1 0 -1.531022 -2.008842 1.069248 33 1 0 -0.331472 1.063786 1.198725 34 1 0 -1.765586 0.383502 2.000912 35 1 0 -0.133810 -2.135209 -1.652078 36 1 0 -1.794024 -2.674820 -1.327275 37 1 0 -0.424459 -3.511211 -0.570281 38 1 0 -0.985479 1.225347 -1.277962 39 1 0 -2.686377 0.083308 -2.517775 40 1 0 -5.988713 -1.269646 0.918537 41 1 0 -5.088775 -0.202666 -3.151976 42 1 0 -3.687187 2.036027 2.224038 43 1 0 3.095209 -1.209229 3.239882 44 1 0 -2.900719 4.328096 -1.165748 45 1 0 5.137250 -1.017488 2.241127 46 1 0 3.057521 -0.055918 -1.396236 47 1 0 7.264164 -0.319616 1.222236 48 1 0 5.204162 0.637936 -2.437743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545660 4.266736 6.301764 0.000000 5 N 4.998360 3.468236 6.048740 2.944710 0.000000 6 N 2.562172 5.332731 8.687256 3.058254 4.821002 7 N 5.869813 4.596600 6.344605 2.787337 1.350837 8 N 7.094584 4.644457 5.845477 4.734562 2.188144 9 N 9.345230 12.817263 15.677241 9.421885 11.092339 10 C 3.815791 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105435 6.373409 2.395722 3.814246 12 C 3.593753 2.916439 6.358540 2.409037 1.444788 13 C 4.998384 2.372116 4.137913 2.423562 2.826790 14 C 3.952736 4.110234 6.391112 2.829640 4.997052 15 C 1.749184 4.155659 7.834814 2.983044 4.293783 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233253 3.618393 3.615851 2.751130 3.589289 18 C 2.536736 6.255190 9.944587 4.298689 5.638620 19 C 6.554717 2.338541 2.347876 4.869175 4.354435 20 C 7.394373 4.115342 2.358425 4.140094 4.557675 21 C 5.884009 3.516145 5.730088 4.167395 1.340768 22 C 1.712529 6.013763 10.143940 5.040224 5.810426 23 C 7.505943 3.595314 1.342728 4.996780 4.854528 24 C 3.975737 7.623800 11.078839 5.079813 6.603812 25 C 7.016591 5.125603 6.190772 3.986439 2.087555 26 C 4.702765 8.726346 12.394303 6.453845 7.753084 27 C 4.966842 8.027533 10.984717 4.782821 6.664765 28 C 6.077139 9.994840 13.481765 7.370022 8.774279 29 C 6.285549 9.388462 12.191968 5.954137 7.825339 30 C 6.759510 10.294920 13.392417 7.157990 8.808816 31 C 8.184058 11.681279 14.638994 8.382215 10.048875 32 H 2.797431 2.360923 6.092897 3.311163 4.052531 33 H 3.241604 3.883417 7.410410 2.565923 2.075255 34 H 3.293331 2.292751 6.379814 3.357263 2.058590 35 H 4.400723 4.958617 6.931768 2.533445 5.181144 36 H 4.822401 3.917930 5.456447 3.125656 5.120326 37 H 3.893444 4.631730 7.088363 3.854999 5.911124 38 H 5.145173 4.566462 6.340630 0.976646 2.465611 39 H 6.426975 4.495221 4.501525 2.331780 3.832907 40 H 6.972898 2.577328 2.611570 5.841835 5.044319 41 H 8.347080 5.199730 2.601008 4.762145 5.369179 42 H 5.780789 3.093184 5.749176 4.832932 2.128633 43 H 2.449400 6.824887 11.106589 6.073530 6.613368 44 H 7.958281 6.126306 6.627500 4.578610 3.128740 45 H 4.435314 8.713665 12.651276 6.959332 8.009161 46 H 4.893345 7.393252 10.047544 3.846602 5.986676 47 H 6.780769 10.862222 14.484347 8.413377 9.692520 48 H 7.109451 9.856401 12.292751 6.110982 8.123451 6 7 8 9 10 6 N 0.000000 7 N 5.117043 0.000000 8 N 6.985175 2.255322 0.000000 9 N 7.602970 10.708960 12.824973 0.000000 10 C 3.191189 2.945110 4.383095 10.308052 0.000000 11 C 2.483680 4.438998 5.825805 10.025337 1.556551 12 C 3.571867 2.419616 3.596777 10.385129 1.549792 13 C 4.631421 3.311419 4.125840 11.733432 1.531781 14 C 3.005309 5.365018 6.865233 10.069497 2.546780 15 C 1.297568 4.891382 6.464188 8.861623 2.529189 16 C 5.501100 4.152254 4.297837 12.858907 2.570165 17 C 5.440791 3.592191 4.418241 12.085030 2.544930 18 C 1.375824 5.982557 7.793645 6.859204 4.382380 19 C 6.832217 5.042112 4.744791 14.146630 3.860735 20 C 6.783140 4.579433 4.853511 13.434332 3.840033 21 C 6.065418 2.199277 1.324117 12.360737 3.507281 22 C 2.314956 6.420924 7.943069 7.768019 4.753068 23 C 7.360812 5.196058 4.986826 14.384263 4.326840 24 C 2.448983 6.709291 8.678287 5.391740 5.484769 25 C 6.430912 1.323533 1.353615 11.832909 4.039373 26 C 3.734762 7.909837 9.799196 4.832231 6.781706 27 C 2.828008 6.495672 8.631826 4.832480 5.530422 28 C 4.870182 8.771807 10.742994 3.509818 7.876693 29 C 4.212116 7.515785 9.685637 3.509869 6.824001 30 C 5.063484 8.598187 10.693625 2.592090 7.897689 31 C 6.457880 9.732825 11.845630 1.163535 9.213919 32 H 3.327939 4.925409 5.933544 10.929998 2.141520 33 H 2.999280 2.717540 4.209054 9.418389 2.165570 34 H 4.022728 3.298842 3.917529 11.048311 2.202771 35 H 2.764376 5.292315 7.051413 9.268762 2.819080 36 H 4.039513 5.460189 6.747537 11.021574 2.763149 37 H 3.252161 6.374537 7.830156 10.137824 3.497059 38 H 3.752345 1.945283 4.033722 9.615204 1.929745 39 H 5.199039 3.496125 4.751791 11.357860 2.709179 40 H 7.576641 5.867181 5.274223 15.005305 4.724261 41 H 7.518818 5.168797 5.456928 13.820750 4.711589 42 H 6.403037 3.227062 2.154179 12.973099 3.908244 43 H 3.358837 7.255804 8.682540 7.738170 5.766168 44 H 7.142365 2.102567 2.149672 12.020027 4.873402 45 H 4.093855 8.330803 10.071769 5.636195 7.082066 46 H 2.452298 5.727976 7.917182 5.653431 4.738451 47 H 5.836961 9.733135 11.645969 3.491049 8.862081 48 H 4.845914 7.644436 9.863591 3.491083 7.148671 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892026 3.854867 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827794 4.486792 17 C 3.560862 3.635364 1.395886 3.611262 4.890553 18 C 3.665174 4.403987 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851633 5.829161 20 C 4.740687 4.792129 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402058 5.991563 5.401022 22 C 3.912916 4.503723 6.154438 4.781115 2.437232 23 C 5.074299 5.062673 2.795197 5.183403 6.522049 24 C 4.924530 5.527598 6.982572 5.318038 3.578027 25 C 5.570234 3.465695 4.006467 6.469734 6.135879 26 C 6.153958 6.680178 8.288256 6.583064 4.722114 27 C 5.200640 5.763000 6.971248 5.365789 4.115763 28 C 7.344212 7.806959 9.382601 7.655718 5.970262 29 C 6.562250 7.035149 8.236683 6.632487 5.501281 30 C 7.522310 7.964413 9.362814 7.679864 6.298498 31 C 8.895474 9.287131 10.656584 8.982943 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187976 2.617987 34 H 2.745414 1.088793 2.861042 4.219343 3.076895 35 H 2.163962 4.187653 3.522284 1.090995 2.739822 36 H 2.169374 4.235438 2.686741 1.093193 3.442199 37 H 2.165092 4.704681 4.007923 1.093087 2.733406 38 H 3.225331 2.418228 2.703101 3.786056 3.728876 39 H 3.745911 3.881398 2.131157 3.614594 4.907355 40 H 5.161783 5.049963 3.426966 5.636457 6.479494 41 H 5.623863 5.704644 3.426534 5.379734 7.006988 42 H 4.969410 2.862400 3.711517 6.238389 5.568258 43 H 4.949662 5.364076 7.153254 5.830693 3.498206 44 H 6.419488 4.448443 4.798525 7.183221 6.978369 45 H 6.339643 6.867062 8.569997 6.883362 4.849152 46 H 4.546930 5.148229 6.111337 4.615984 3.708982 47 H 8.285548 8.718878 10.374731 8.627687 6.868255 48 H 7.027541 7.462759 8.476345 6.967904 6.135384 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620439 6.751669 0.000000 19 C 1.385825 2.786133 7.983540 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439793 4.090481 6.840301 4.147258 4.709983 22 C 6.648504 7.243158 1.373373 8.011343 8.523836 23 C 2.370383 2.387635 8.613827 1.388700 1.387839 24 C 7.880875 7.709710 1.467739 9.232347 9.085538 25 C 4.602853 4.080720 7.279522 5.198141 4.728734 26 C 9.106614 9.076540 2.508200 10.473382 10.449400 27 C 8.053416 7.460770 2.478558 9.350502 8.835489 28 C 10.292958 10.057101 3.777476 11.649483 11.440004 29 C 9.369705 8.619466 3.758539 10.646527 9.979850 30 C 10.414123 9.856157 4.267154 11.731504 11.230773 31 C 11.753709 11.065001 5.695683 13.054157 12.426688 32 H 2.755101 3.856961 4.315350 3.989149 4.830244 33 H 4.123337 4.468702 3.612735 5.446804 5.718627 34 H 2.909168 4.161244 4.713607 4.189131 5.156046 35 H 4.550922 3.809537 4.075188 5.572614 4.968508 36 H 3.362239 2.986493 5.339827 4.149047 3.837180 37 H 4.552829 4.616812 4.323551 5.521912 5.572780 38 H 3.982394 2.866212 4.858417 5.029624 4.178671 39 H 3.355141 1.084345 6.524328 3.870426 2.149189 40 H 2.154289 3.869942 8.651534 1.083857 3.414797 41 H 3.846535 2.167049 8.857364 3.404489 1.084607 42 H 3.347962 4.591130 7.109858 3.980627 5.090043 43 H 7.567308 8.279009 2.219687 8.921906 9.548429 44 H 5.483620 4.605688 7.994915 5.958341 5.140059 45 H 9.245787 9.484211 2.740926 10.618022 10.833712 46 H 7.274567 6.487993 2.666023 8.525454 7.850853 47 H 11.234323 11.094274 4.655301 12.600676 12.476553 48 H 9.696993 8.688885 4.628180 10.915239 10.011790 21 22 23 24 25 21 C 0.000000 22 C 6.853984 0.000000 23 C 4.711893 8.835076 0.000000 24 C 7.860172 2.536349 9.745355 0.000000 25 C 2.089820 7.649749 5.229717 8.000246 0.000000 26 C 8.956390 3.029935 11.059106 1.403614 9.169594 27 C 7.983092 3.768191 9.669884 1.403619 7.768469 28 C 10.003408 4.411563 12.148239 2.425141 10.004783 29 C 9.138944 4.951276 10.892412 2.426002 8.732933 30 C 10.088544 5.212548 12.075851 2.799651 9.808851 31 C 11.323880 6.617401 13.335197 4.228206 10.894701 32 H 4.797844 4.233772 4.857103 5.688929 5.924604 33 H 3.247296 3.775277 6.101369 4.631220 3.889945 34 H 2.645779 4.497508 5.139779 5.981672 4.132600 35 H 6.304801 4.871528 5.719370 4.864124 6.452123 36 H 5.961842 5.803183 4.322957 6.375278 6.415484 37 H 6.876182 4.697759 5.948908 5.370419 7.496878 38 H 3.671118 5.579705 5.075997 5.536515 3.129238 39 H 4.554463 7.206533 3.375029 7.309974 4.103392 40 H 4.637615 8.530732 2.164087 9.965428 5.932719 41 H 5.520022 9.390065 2.146722 9.746112 5.204145 42 H 1.080769 6.922510 4.803405 8.247734 3.149717 43 H 7.584391 1.081201 9.807965 2.945852 8.443421 44 H 3.135163 8.478649 5.778293 8.578847 1.081215 45 H 9.135414 2.738642 11.322596 2.164555 9.573108 46 H 7.325016 4.028992 8.748636 2.148144 7.001175 47 H 10.886295 5.076645 13.148506 3.409853 10.947135 48 H 9.441231 5.892836 11.027359 3.411068 8.806371 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810329 6.134398 8.076451 7.512760 8.386290 33 H 5.731799 4.911019 6.825694 6.150267 7.008169 34 H 7.024733 6.428019 8.244543 7.740884 8.563083 35 H 6.187766 4.660831 7.125639 5.841465 6.979765 36 H 7.661123 6.340358 8.715498 7.574390 8.680355 37 H 6.510384 5.573840 7.606917 6.818105 7.743807 38 H 6.874866 5.163789 7.721994 6.239800 7.448434 39 H 8.704065 6.881567 9.575427 7.946316 9.241485 40 H 11.149967 10.190615 12.375465 11.514684 12.545626 41 H 11.133067 9.363933 12.047898 10.426389 11.729324 42 H 9.279294 8.531042 10.408244 9.744841 10.622455 43 H 2.927584 4.311138 4.259461 5.312233 5.292630 44 H 9.750870 8.196712 10.477773 9.042685 10.155872 45 H 1.085283 3.406921 2.133554 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323034 3.301019 0.000000 34 H 9.926026 2.578047 1.778475 0.000000 35 H 8.219024 3.061664 4.289489 4.727677 0.000000 36 H 9.955266 2.501204 4.743091 4.520063 1.775665 37 H 9.049673 2.483879 4.905979 4.855764 1.774301 38 H 8.613616 4.033235 2.566672 3.473943 3.486923 39 H 10.381233 4.310298 4.507692 4.621310 3.490966 40 H 13.895272 4.521076 6.125992 4.662535 6.452685 41 H 12.859438 5.808495 6.569965 6.159500 5.525947 42 H 11.905614 4.726896 3.641063 2.544244 6.711927 43 H 6.626655 5.172335 4.590758 5.263000 5.934246 44 H 11.147397 6.857701 4.779904 5.184215 7.047454 45 H 4.583086 6.842656 5.943503 7.047668 6.647588 46 H 4.597651 5.563026 4.412803 5.915747 3.817526 47 H 2.673696 8.957243 7.720625 9.090495 8.141750 48 H 2.673387 8.041587 6.636904 8.267029 6.066428 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983401 4.821881 0.000000 39 H 3.133825 4.672213 2.394670 0.000000 40 H 4.961210 6.180786 6.006825 4.954205 0.000000 41 H 4.505160 6.274350 4.731616 2.501101 4.303187 42 H 6.195802 7.016086 4.496713 5.224894 4.234244 43 H 6.849196 5.674903 6.556683 8.261235 9.376030 44 H 7.091665 8.242644 3.647985 4.460062 6.724186 45 H 7.970119 6.712323 7.409596 9.223234 11.207135 46 H 5.513701 4.974479 4.242815 5.854025 9.416245 47 H 9.700400 8.515534 8.757540 10.637824 13.290355 48 H 7.821899 7.237693 6.324697 7.910412 11.839929 41 42 43 44 45 41 H 0.000000 42 H 5.989802 0.000000 43 H 10.432958 7.587129 0.000000 44 H 5.409298 4.166865 9.274842 0.000000 45 H 11.589698 9.337823 2.281273 10.236748 0.000000 46 H 8.334645 7.935597 4.777566 7.400901 4.298872 47 H 13.105057 11.246544 4.716195 11.429285 2.459458 48 H 10.351874 10.136219 6.332071 8.995796 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1774131812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1231542848 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2772. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2252 2099. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2772. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3358 2802. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001251 -0.000001733 -0.000001388 2 9 0.000000836 -0.000001205 0.000001022 3 9 -0.000000680 0.000000884 0.000002681 4 8 -0.000000545 0.000000771 0.000000590 5 7 0.000000341 -0.000000564 0.000002357 6 7 0.000000138 -0.000000162 -0.000001379 7 7 -0.000000155 0.000000179 0.000002668 8 7 0.000000272 -0.000000496 0.000004071 9 7 -0.000000840 0.000001217 -0.000003384 10 6 -0.000000057 0.000000030 0.000000569 11 6 0.000000147 -0.000000197 -0.000000604 12 6 0.000000520 -0.000000736 0.000001192 13 6 -0.000000230 0.000000260 0.000001154 14 6 -0.000000377 0.000000544 -0.000001265 15 6 0.000000481 -0.000000631 -0.000001149 16 6 0.000000253 -0.000000360 0.000001315 17 6 -0.000000800 0.000001115 0.000001512 18 6 0.000000527 -0.000000706 -0.000001851 19 6 0.000000120 -0.000000180 0.000001882 20 6 -0.000000975 0.000001346 0.000001994 21 6 0.000000604 -0.000000884 0.000003132 22 6 0.000001149 -0.000001562 -0.000001935 23 6 -0.000000538 0.000000682 0.000002183 24 6 0.000000232 -0.000000299 -0.000002182 25 6 -0.000000248 0.000000235 0.000003733 26 6 0.000000586 -0.000000765 -0.000002784 27 6 -0.000000397 0.000000581 -0.000001932 28 6 0.000000299 -0.000000390 -0.000003043 29 6 -0.000000717 0.000000947 -0.000002239 30 6 -0.000000331 0.000000488 -0.000002811 31 6 -0.000000457 0.000000938 -0.000003190 32 1 0.000000540 -0.000000727 -0.000000580 33 1 0.000000560 -0.000000809 0.000000884 34 1 0.000000938 -0.000001349 0.000001107 35 1 -0.000000738 0.000001071 -0.000001315 36 1 -0.000000577 0.000000837 -0.000000889 37 1 -0.000000219 0.000000358 -0.000002086 38 1 -0.000000609 0.000000818 0.000001288 39 1 -0.000001174 0.000001620 0.000001338 40 1 0.000000450 -0.000000687 0.000001995 41 1 -0.000001467 0.000002008 0.000002271 42 1 0.000001033 -0.000001516 0.000003085 43 1 0.000001541 -0.000002105 -0.000002209 44 1 -0.000000578 0.000000716 0.000004239 45 1 0.000001064 -0.000001404 -0.000003034 46 1 -0.000000630 0.000000913 -0.000001441 47 1 0.000000592 -0.000000718 -0.000003562 48 1 -0.000001136 0.000001627 -0.000002011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004239 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000032 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 37 DE= 2.23D-11 DEPred=-1.22D-12 R=-1.83D+01 Trust test=-1.83D+01 RLast= 3.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00131 0.00229 0.00351 0.00367 0.00639 Eigenvalues --- 0.00707 0.01033 0.01261 0.01435 0.01535 Eigenvalues --- 0.01814 0.01896 0.01921 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02167 0.02168 0.02174 Eigenvalues --- 0.02183 0.02197 0.02205 0.02210 0.02223 Eigenvalues --- 0.02244 0.02249 0.02257 0.02268 0.02421 Eigenvalues --- 0.02481 0.02511 0.02774 0.03214 0.04067 Eigenvalues --- 0.04908 0.05130 0.05404 0.05620 0.05645 Eigenvalues --- 0.05680 0.05898 0.06282 0.06705 0.06799 Eigenvalues --- 0.07899 0.08539 0.08599 0.09168 0.12751 Eigenvalues --- 0.14571 0.15317 0.15571 0.15954 0.15995 Eigenvalues --- 0.16000 0.16003 0.16005 0.16005 0.16013 Eigenvalues --- 0.16058 0.16115 0.16211 0.16331 0.17214 Eigenvalues --- 0.17777 0.19653 0.20540 0.21787 0.22112 Eigenvalues --- 0.22587 0.22762 0.23238 0.23973 0.24145 Eigenvalues --- 0.24519 0.24653 0.24958 0.25003 0.25068 Eigenvalues --- 0.25301 0.25677 0.25883 0.26565 0.27438 Eigenvalues --- 0.28000 0.28725 0.30370 0.31919 0.32185 Eigenvalues --- 0.33095 0.33691 0.34253 0.34452 0.34459 Eigenvalues --- 0.34611 0.34674 0.34900 0.35295 0.35344 Eigenvalues --- 0.35358 0.35422 0.35475 0.35542 0.35566 Eigenvalues --- 0.35624 0.35907 0.35962 0.36231 0.36274 Eigenvalues --- 0.37138 0.41103 0.41707 0.42338 0.42597 Eigenvalues --- 0.43159 0.44615 0.44898 0.45491 0.46211 Eigenvalues --- 0.46538 0.46802 0.47300 0.47440 0.47723 Eigenvalues --- 0.49083 0.49450 0.49704 0.50312 0.52119 Eigenvalues --- 0.52880 0.53784 0.55517 0.56373 0.61359 Eigenvalues --- 0.63862 0.67165 1.26075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.76505561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.30912214D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 -0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53369 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 -0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 -0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 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2.10125 A77 2.09259 0.00000 0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 -0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00514 D2 -3.12651 0.00000 0.00000 0.00001 0.00001 -3.12650 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12621 -0.00000 0.00000 0.00001 0.00001 3.12622 D5 -2.85312 0.00000 0.00000 -0.00001 -0.00001 -2.85313 D6 -0.76855 -0.00000 0.00000 -0.00001 -0.00001 -0.76855 D7 1.34125 -0.00000 0.00000 -0.00001 -0.00001 1.34125 D8 3.00616 0.00000 0.00000 -0.00001 -0.00001 3.00615 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01313 D10 -1.01163 -0.00000 0.00000 -0.00000 -0.00000 -1.01164 D11 1.06832 0.00000 0.00000 -0.00001 -0.00001 1.06832 D12 3.13616 -0.00000 0.00000 -0.00001 -0.00001 3.13615 D13 1.94720 -0.00000 0.00000 -0.00002 -0.00002 1.94718 D14 -2.25603 0.00000 0.00000 -0.00002 -0.00002 -2.25605 D15 -0.18820 -0.00000 0.00000 -0.00002 -0.00002 -0.18822 D16 -0.02038 0.00000 0.00000 -0.00000 -0.00000 -0.02038 D17 3.12989 0.00000 0.00000 -0.00000 -0.00000 3.12988 D18 -2.99384 -0.00000 0.00000 0.00001 0.00001 -2.99383 D19 0.15642 -0.00000 0.00000 0.00001 0.00001 0.15643 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.12690 -0.00000 0.00000 -0.00001 -0.00001 3.12689 D22 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00092 D23 -3.12778 0.00000 0.00000 -0.00001 -0.00001 -3.12779 D24 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D25 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13251 D26 0.01768 -0.00000 0.00000 -0.00000 -0.00000 0.01768 D27 -3.13304 -0.00000 0.00000 0.00000 0.00000 -3.13304 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.93661 -0.00000 0.00000 -0.00001 -0.00001 -0.93662 D31 1.22120 0.00000 0.00000 -0.00001 -0.00001 1.22118 D32 -3.01189 -0.00000 0.00000 -0.00001 -0.00001 -3.01190 D33 -3.00727 -0.00000 0.00000 -0.00001 -0.00001 -3.00728 D34 -0.84946 0.00000 0.00000 -0.00001 -0.00001 -0.84947 D35 1.20064 -0.00000 0.00000 -0.00001 -0.00001 1.20063 D36 1.16884 -0.00000 0.00000 -0.00001 -0.00001 1.16883 D37 -2.95653 0.00000 0.00000 -0.00001 -0.00001 -2.95655 D38 -0.90643 -0.00000 0.00000 -0.00001 -0.00001 -0.90644 D39 1.23629 0.00000 0.00000 0.00001 0.00001 1.23629 D40 -0.84481 -0.00000 0.00000 0.00001 0.00001 -0.84481 D41 -2.95508 0.00000 0.00000 0.00001 0.00001 -2.95508 D42 -2.98970 0.00000 0.00000 0.00000 0.00000 -2.98969 D43 1.21239 -0.00000 0.00000 0.00000 0.00000 1.21239 D44 -0.89788 0.00000 0.00000 0.00000 0.00000 -0.89788 D45 -0.88608 0.00000 0.00000 0.00000 0.00000 -0.88607 D46 -2.96718 -0.00000 0.00000 0.00001 0.00001 -2.96717 D47 1.20573 0.00000 0.00000 0.00001 0.00001 1.20574 D48 -3.05714 -0.00000 0.00000 -0.00000 -0.00000 -3.05714 D49 0.07309 -0.00000 0.00000 0.00000 0.00000 0.07309 D50 1.15562 -0.00000 0.00000 0.00000 0.00000 1.15562 D51 -1.99733 -0.00000 0.00000 0.00000 0.00000 -1.99733 D52 -0.95589 0.00000 0.00000 -0.00000 -0.00000 -0.95590 D53 2.17433 0.00000 0.00000 -0.00000 -0.00000 2.17433 D54 1.11578 -0.00000 0.00000 -0.00001 -0.00001 1.11577 D55 -0.98278 -0.00000 0.00000 -0.00001 -0.00001 -0.98279 D56 -3.07506 -0.00000 0.00000 -0.00001 -0.00001 -3.07506 D57 -1.05358 0.00000 0.00000 -0.00000 -0.00000 -1.05358 D58 3.13104 0.00000 0.00000 -0.00000 -0.00000 3.13104 D59 1.03877 0.00000 0.00000 -0.00000 -0.00000 1.03876 D60 -3.12177 -0.00000 0.00000 -0.00000 -0.00000 -3.12178 D61 1.06285 -0.00000 0.00000 -0.00001 -0.00001 1.06285 D62 -1.02942 -0.00000 0.00000 -0.00001 -0.00001 -1.02943 D63 1.87916 -0.00000 0.00000 -0.00004 -0.00004 1.87912 D64 -1.25134 -0.00000 0.00000 -0.00004 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-0.00000 -3.14085 D83 3.13572 0.00000 0.00000 -0.00000 -0.00000 3.13572 D84 -0.00595 0.00000 0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12642 0.00000 0.00000 -0.00001 -0.00001 -3.12643 D87 3.13051 0.00000 0.00000 0.00001 0.00001 3.13052 D88 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96775 -0.00000 0.00000 -0.00009 -0.00009 -2.96783 D90 0.17588 -0.00000 0.00000 -0.00009 -0.00009 0.17579 D91 0.18840 -0.00000 0.00000 -0.00009 -0.00009 0.18831 D92 -2.95115 -0.00000 0.00000 -0.00009 -0.00009 -2.95125 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13173 0.00000 0.00000 -0.00001 -0.00001 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00001 -0.00001 0.02243 D103 0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00001 -0.00001 -3.12119 D105 3.13345 0.00000 0.00000 0.00001 0.00001 3.13345 D106 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 0.00000 0.00000 0.00001 0.00001 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000510 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-3.157713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632867 2.627162 2 9 0 -3.562651 -1.018330 1.751354 3 9 0 -6.953598 -0.906267 -1.480934 4 8 0 -0.769904 0.275756 -1.203459 5 7 0 -2.138973 1.986189 0.764124 6 7 0 1.556374 -1.068362 0.257612 7 7 0 -1.855414 2.696738 -0.349192 8 7 0 -3.726620 3.486118 0.631596 9 7 0 8.613752 0.927664 -1.745997 10 6 0 -1.497856 -0.216090 -0.101686 11 6 0 -0.873052 -1.582460 0.305140 12 6 0 -1.381988 0.793747 1.068211 13 6 0 -2.971748 -0.418636 -0.466332 14 6 0 -0.802258 -2.536153 -0.888794 15 6 0 0.489355 -1.405853 0.914310 16 6 0 -3.934342 -0.803541 0.467682 17 6 0 -3.417768 -0.208081 -1.772177 18 6 0 2.655965 -0.964130 1.077934 19 6 0 -5.274483 -0.974070 0.158730 20 6 0 -4.752314 -0.368019 -2.134240 21 6 0 -3.261136 2.458849 1.325375 22 6 0 2.411910 -1.233538 2.402325 23 6 0 -5.660326 -0.748623 -1.156103 24 6 0 3.943113 -0.572114 0.491564 25 6 0 -2.836313 3.584666 -0.383252 26 6 0 5.139614 -0.644955 1.221778 27 6 0 3.983007 -0.109395 -0.832991 28 6 0 6.342535 -0.258767 0.652497 29 6 0 5.180543 0.277952 -1.414124 30 6 0 6.367957 0.206223 -0.671353 31 6 0 7.605697 0.603667 -1.263644 32 1 0 -1.531010 -2.008840 1.069234 33 1 0 -0.331501 1.063797 1.198775 34 1 0 -1.765610 0.383479 2.000940 35 1 0 -0.133801 -2.135148 -1.652098 36 1 0 -1.794007 -2.674784 -1.327297 37 1 0 -0.424430 -3.511171 -0.570322 38 1 0 -0.985486 1.225398 -1.277912 39 1 0 -2.686359 0.083370 -2.517766 40 1 0 -5.988713 -1.269695 0.918486 41 1 0 -5.088746 -0.202618 -3.151996 42 1 0 -3.687251 2.035954 2.224067 43 1 0 3.095204 -1.209172 3.239887 44 1 0 -2.900779 4.328113 -1.165657 45 1 0 5.137232 -1.017266 2.241198 46 1 0 3.057569 -0.056134 -1.396318 47 1 0 7.264152 -0.319449 1.222287 48 1 0 5.204218 0.637666 -2.437845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545629 4.266734 6.301765 0.000000 5 N 4.998318 3.468229 6.048735 2.944710 0.000000 6 N 2.562172 5.332747 8.687257 3.058260 4.821040 7 N 5.869768 4.596595 6.344600 2.787339 1.350836 8 N 7.094544 4.644437 5.845444 4.734556 2.188144 9 N 9.345234 12.817299 15.677243 9.421907 11.092443 10 C 3.815769 2.888032 5.669549 1.409159 2.451671 11 C 2.840281 3.105434 6.373408 2.395721 3.814246 12 C 3.593714 2.916437 6.358539 2.409035 1.444788 13 C 4.998373 2.372115 4.137913 2.423562 2.826786 14 C 3.952755 4.110224 6.391099 2.829645 4.997051 15 C 1.749185 4.155667 7.834815 2.983033 4.293788 16 C 5.235001 1.353551 3.594936 3.737816 3.330739 17 C 6.233242 3.618393 3.615851 2.751131 3.589284 18 C 2.536737 6.255208 9.944589 4.298680 5.638643 19 C 6.554719 2.338542 2.347876 4.869175 4.354430 20 C 7.394367 4.115342 2.358425 4.140095 4.557670 21 C 5.883971 3.516126 5.730065 4.167390 1.340769 22 C 1.712529 6.013773 10.143941 5.040197 5.810411 23 C 7.505943 3.595314 1.342728 4.996781 4.854523 24 C 3.975737 7.623823 11.078840 5.079814 6.603860 25 C 7.016548 5.125591 6.190752 3.986436 2.087555 26 C 4.702765 8.726355 12.394301 6.453827 7.753076 27 C 4.966846 8.027575 10.984723 4.782860 6.664900 28 C 6.077140 9.994856 13.481763 7.370012 8.774296 29 C 6.285553 9.388506 12.191973 5.954175 7.825481 30 C 6.759514 10.294951 13.392418 7.158004 8.808901 31 C 8.184062 11.681314 14.638995 8.382233 10.048971 32 H 2.797436 2.360925 6.092904 3.311163 4.052526 33 H 3.241556 3.883417 7.410408 2.565918 2.075255 34 H 3.293296 2.292753 6.379820 3.357262 2.058590 35 H 4.400741 4.958606 6.931744 2.533449 5.181145 36 H 4.822415 3.917912 5.456430 3.125670 5.120324 37 H 3.893478 4.631725 7.088355 3.855002 5.911123 38 H 5.145136 4.566459 6.340628 0.976646 2.465613 39 H 6.426960 4.495221 4.501525 2.331784 3.832904 40 H 6.972905 2.577329 2.611570 5.841835 5.044314 41 H 8.347072 5.199730 2.601008 4.762146 5.369174 42 H 5.780755 3.093159 5.749149 4.832923 2.128632 43 H 2.449397 6.824895 11.106589 6.073500 6.613346 44 H 7.958236 6.126294 6.627478 4.578608 3.128740 45 H 4.435313 8.713662 12.651274 6.959298 8.009098 46 H 4.893349 7.393307 10.047554 3.846673 5.986873 47 H 6.780769 10.862229 14.484342 8.413356 9.692505 48 H 7.109456 9.856456 12.292758 6.111041 8.123643 6 7 8 9 10 6 N 0.000000 7 N 5.117078 0.000000 8 N 6.985212 2.255322 0.000000 9 N 7.602970 10.709068 12.825109 0.000000 10 C 3.191204 2.945110 4.383085 10.308082 0.000000 11 C 2.483680 4.439000 5.825797 10.025335 1.556552 12 C 3.571903 2.419615 3.596775 10.385207 1.549792 13 C 4.631429 3.311416 4.125819 11.733451 1.531780 14 C 3.005296 5.365021 6.865219 10.069462 2.546780 15 C 1.297568 4.891383 6.464190 8.861623 2.529188 16 C 5.501111 4.152250 4.297813 12.858931 2.570164 17 C 5.440792 3.592187 4.418216 12.085035 2.544929 18 C 1.375824 5.982574 7.793672 6.859205 4.382385 19 C 6.832224 5.042108 4.744762 14.146648 3.860734 20 C 6.783139 4.579428 4.853481 13.434331 3.840033 21 C 6.065455 2.199278 1.324117 12.360859 3.507272 22 C 2.314955 6.420901 7.943059 7.768025 4.753056 23 C 7.360814 5.196053 4.986795 14.384270 4.326840 24 C 2.448983 6.709335 8.678344 5.391742 5.484782 25 C 6.430947 1.323533 1.353616 11.833036 4.039367 26 C 3.734768 7.909822 9.799193 4.832231 6.781702 27 C 2.827999 6.495814 8.631980 4.832481 5.530465 28 C 4.870186 8.771816 10.743020 3.509818 7.876696 29 C 4.212109 7.515936 9.685807 3.509870 6.824044 30 C 5.063484 8.598272 10.693730 2.592091 7.897713 31 C 6.457879 9.732923 11.845753 1.163535 9.213947 32 H 3.327938 4.925407 5.933532 10.929994 2.141520 33 H 2.999327 2.717537 4.209057 9.418480 2.165570 34 H 4.022762 3.298841 3.917529 11.048386 2.202773 35 H 2.764366 5.292319 7.051400 9.268728 2.819079 36 H 4.039503 5.460194 6.747516 11.021542 2.763152 37 H 3.252135 6.374540 7.830143 10.137761 3.497060 38 H 3.752362 1.945286 4.033720 9.615255 1.929745 39 H 5.199038 3.496122 4.751770 11.357860 2.709180 40 H 7.576650 5.867176 5.274195 15.005327 4.724260 41 H 7.518814 5.168792 5.456897 13.820739 4.711588 42 H 6.403072 3.227061 2.154180 12.973218 3.908232 43 H 3.358837 7.255773 8.682524 7.738183 5.766154 44 H 7.142398 2.102567 2.149672 12.020161 4.873398 45 H 4.093869 8.330729 10.071701 5.636193 7.082046 46 H 2.452280 5.728192 7.917399 5.653433 4.738518 47 H 5.836968 9.733109 11.645958 3.491049 8.862075 48 H 4.845904 7.644649 9.863824 3.491085 7.148730 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060889 0.000000 15 C 1.502808 2.892032 3.854867 2.489382 0.000000 16 C 3.163009 3.070257 1.395393 3.827783 4.486797 17 C 3.560862 3.635363 1.395886 3.611257 4.890550 18 C 3.665175 4.404009 5.861184 4.277684 2.217226 19 C 4.445691 4.370796 2.449857 4.851620 5.829165 20 C 4.740686 4.792128 2.440265 4.674920 6.151897 21 C 4.803749 2.523865 3.402041 5.991550 5.401026 22 C 3.912916 4.503710 6.154432 4.781124 2.437232 23 C 5.074299 5.062673 2.795197 5.183391 6.522050 24 C 4.924530 5.527639 6.982580 5.318024 3.578027 25 C 5.570230 3.465694 4.006453 6.469728 6.135879 26 C 6.153965 6.680175 8.288252 6.583082 4.722119 27 C 5.200632 5.763107 6.971276 5.365726 4.115758 28 C 7.344216 7.806975 9.382601 7.655725 5.970265 29 C 6.562241 7.035257 8.236710 6.632425 5.501277 30 C 7.522309 7.964478 9.362829 7.679836 6.298498 31 C 8.895472 9.287204 10.656601 8.982910 7.708695 32 H 1.094783 2.806547 2.638644 2.154765 2.114112 33 H 2.845090 1.092472 3.455589 4.187982 2.617995 34 H 2.745417 1.088793 2.861047 4.219343 3.076904 35 H 2.163962 4.187658 3.522272 1.090995 2.739825 36 H 2.169373 4.235438 2.686734 1.093193 3.442199 37 H 2.165092 4.704682 4.007920 1.093087 2.733405 38 H 3.225331 2.418229 2.703099 3.786060 3.728870 39 H 3.745913 3.881398 2.131158 3.614594 4.907350 40 H 5.161783 5.049963 3.426966 5.636443 6.479500 41 H 5.623862 5.704643 3.426534 5.379726 7.006984 42 H 4.969398 2.862397 3.711496 6.238369 5.568262 43 H 4.949661 5.364058 7.153245 5.830703 3.498206 44 H 6.419485 4.448442 4.798512 7.183216 6.978369 45 H 6.339659 6.867015 8.569984 6.883415 4.849164 46 H 4.546913 5.148385 6.111379 4.615879 3.708971 47 H 8.285556 8.718869 10.374725 8.627711 6.868260 48 H 7.027527 7.462902 8.476383 6.967815 6.135377 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620449 6.751665 0.000000 19 C 1.385825 2.786133 7.983549 0.000000 20 C 2.762020 1.392007 8.096666 2.428512 0.000000 21 C 3.439773 4.090463 6.840329 4.147235 4.709961 22 C 6.648507 7.243147 1.373373 8.011347 8.523828 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880889 7.709708 1.467739 9.232358 9.085535 25 C 4.602838 4.080703 7.279542 5.198124 4.728714 26 C 9.106617 9.076530 2.508201 10.473385 10.449391 27 C 8.053446 7.460782 2.478558 9.350524 8.835494 28 C 10.292965 10.057093 3.777477 11.649488 11.439996 29 C 9.369736 8.619477 3.758539 10.646549 9.979854 30 C 10.414143 9.856159 4.267155 11.731519 11.230770 31 C 11.753732 11.065004 5.695684 13.054174 12.426686 32 H 2.755107 3.856968 4.315351 3.989155 4.830252 33 H 4.123337 4.468699 3.612762 5.446804 5.718625 34 H 2.909174 4.161247 4.713631 4.189137 5.156051 35 H 4.550907 3.809520 4.075188 5.572595 4.968487 36 H 3.362222 2.986493 5.339825 4.149027 3.837173 37 H 4.552823 4.616810 4.323540 5.521904 5.572775 38 H 3.982392 2.866209 4.858416 5.029622 4.178668 39 H 3.355141 1.084345 6.524319 3.870426 2.149189 40 H 2.154290 3.869942 8.651546 1.083857 3.414797 41 H 3.846535 2.167048 8.857356 3.404489 1.084607 42 H 3.347936 4.591109 7.109889 3.980599 5.090018 43 H 7.567309 8.278996 2.219688 8.921910 9.548419 44 H 5.483605 4.605671 7.994932 5.958324 5.140038 45 H 9.245782 9.484196 2.740929 10.618020 10.833701 46 H 7.274609 6.488016 2.666021 8.525484 7.850864 47 H 11.234324 11.094261 4.655302 12.600677 12.476541 48 H 9.697033 8.688904 4.628180 10.915269 10.011799 21 22 23 24 25 21 C 0.000000 22 C 6.853977 0.000000 23 C 4.711871 8.835075 0.000000 24 C 7.860228 2.536350 9.745358 0.000000 25 C 2.089820 7.649731 5.229698 8.000296 0.000000 26 C 8.956391 3.029932 11.059103 1.403614 9.169582 27 C 7.983234 3.768198 9.669896 1.403619 7.768621 28 C 10.003435 4.411563 12.148237 2.425142 10.004799 29 C 9.139098 4.951284 10.892423 2.426003 8.733100 30 C 10.088641 5.212553 12.075856 2.799652 9.808948 31 C 11.323992 6.617406 13.335202 4.228207 10.894816 32 H 4.797832 4.233774 4.857111 5.688928 5.924597 33 H 3.247300 3.775260 6.101368 4.631271 3.889945 34 H 2.645779 4.497502 5.139785 5.981713 4.132599 35 H 6.304790 4.871539 5.719348 4.864113 6.452117 36 H 5.961823 5.803190 4.322942 6.375267 6.415477 37 H 6.876171 4.697773 5.948901 5.370390 7.496872 38 H 3.671116 5.579678 5.075995 5.536531 3.129237 39 H 4.554449 7.206517 3.375029 7.309967 4.103377 40 H 4.637594 8.530741 2.164087 9.965442 5.932703 41 H 5.520001 9.390054 2.146722 9.746103 5.204124 42 H 1.080769 6.922508 4.803378 8.247790 3.149717 43 H 7.584379 1.081201 9.807963 2.945856 8.443395 44 H 3.135163 8.478627 5.778273 8.578896 1.081215 45 H 9.135354 2.738633 11.322591 2.164556 9.573032 46 H 7.325216 4.029000 8.748654 2.148144 7.001398 47 H 10.886288 5.076642 13.148500 3.409853 10.947112 48 H 9.441439 5.892846 11.027375 3.411069 8.806606 26 27 28 29 30 26 C 0.000000 27 C 2.417983 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717231 2.451727 2.451552 1.428556 32 H 6.810336 6.134389 8.076456 7.512751 8.386288 33 H 5.731794 4.911154 6.825713 6.150400 7.008248 34 H 7.024734 6.428117 8.244561 7.740984 8.563146 35 H 6.187790 4.660764 7.125651 5.841399 6.979738 36 H 7.661141 6.340304 8.715506 7.574334 8.680330 37 H 6.510407 5.573740 7.606920 6.818004 7.743755 38 H 6.874847 5.163869 7.721989 6.239882 7.448473 39 H 8.704051 6.881574 9.575414 7.946322 9.241481 40 H 11.149975 10.190641 12.375476 11.514710 12.545645 41 H 11.133055 9.363929 12.047884 10.426382 11.729313 42 H 9.279300 8.531177 10.408275 9.744987 10.622550 43 H 2.927578 4.311153 4.259461 5.312249 5.292641 44 H 9.750855 8.196868 10.477786 9.042859 10.155972 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876816 2.149174 3.398981 47 H 2.149330 3.877397 1.085228 3.413060 2.159947 48 H 3.878418 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323121 3.301016 0.000000 34 H 9.926096 2.578043 1.778474 0.000000 35 H 8.218993 3.061665 4.289500 4.727681 0.000000 36 H 9.955236 2.501202 4.743096 4.520060 1.775665 37 H 9.049614 2.483881 4.905984 4.855765 1.774300 38 H 8.613662 4.033235 2.566668 3.473945 3.486926 39 H 10.381231 4.310307 4.507690 4.621314 3.490954 40 H 13.895292 4.521081 6.125993 4.662541 6.452666 41 H 12.859427 5.808503 6.569961 6.159504 5.525925 42 H 11.905723 4.726878 3.641067 2.544242 6.711911 43 H 6.626667 5.172336 4.590734 5.262988 5.934258 44 H 11.147517 6.857695 4.779904 5.184215 7.047449 45 H 4.583085 6.842672 5.943443 7.047626 6.647646 46 H 4.597652 5.563009 4.412998 5.915884 3.817404 47 H 2.673695 8.957251 7.720613 9.090490 8.141779 48 H 2.673388 8.041573 6.637076 8.267160 6.066330 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983412 4.821883 0.000000 39 H 3.133835 4.672215 2.394668 0.000000 40 H 4.961187 6.180778 6.006824 4.954205 0.000000 41 H 4.505157 6.274346 4.731613 2.501100 4.303187 42 H 6.195774 7.016069 4.496709 5.224878 4.234216 43 H 6.849203 5.674920 6.556651 8.261217 9.376040 44 H 7.091660 8.242640 3.647984 4.460047 6.724169 45 H 7.970169 6.712398 7.409545 9.223216 11.207137 46 H 5.513610 4.974321 4.242952 5.854043 9.416277 47 H 9.700424 8.515564 8.757515 10.637807 13.290361 48 H 7.821816 7.237553 6.324817 7.910427 11.839962 41 42 43 44 45 41 H 0.000000 42 H 5.989778 0.000000 43 H 10.432946 7.587123 0.000000 44 H 5.409276 4.166865 9.274813 0.000000 45 H 11.589686 9.337770 2.281245 10.236667 0.000000 46 H 8.334646 7.935781 4.777584 7.401131 4.298872 47 H 13.105041 11.246542 4.716189 11.429257 2.459455 48 H 10.351870 10.136413 6.332092 8.996046 4.963540 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484802 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865712 0.0628039 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1771743520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1229153754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3128. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3020 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2532 2066. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001059 -0.000001770 -0.000001688 2 9 0.000000660 -0.000001235 0.000000907 3 9 -0.000000925 0.000000828 0.000002638 4 8 -0.000000446 0.000000663 0.000000101 5 7 0.000000105 -0.000000743 0.000002698 6 7 0.000000272 -0.000000087 -0.000001327 7 7 0.000000014 0.000000218 0.000002530 8 7 0.000000579 -0.000000312 0.000003883 9 7 -0.000000925 0.000001215 -0.000003384 10 6 -0.000000014 -0.000000274 0.000001067 11 6 0.000000122 -0.000000005 -0.000000770 12 6 0.000000773 -0.000000570 0.000001193 13 6 -0.000000228 0.000000307 0.000000642 14 6 -0.000000423 0.000000354 -0.000001250 15 6 0.000000572 -0.000000624 -0.000000652 16 6 0.000000152 -0.000000475 0.000001752 17 6 -0.000000786 0.000001100 0.000001511 18 6 0.000000093 -0.000000799 -0.000002045 19 6 0.000000115 -0.000000174 0.000001905 20 6 -0.000001203 0.000001279 0.000002065 21 6 0.000000942 -0.000001163 0.000003059 22 6 0.000001243 -0.000001616 -0.000001632 23 6 -0.000000062 0.000000841 0.000002085 24 6 0.000000460 -0.000000271 -0.000002182 25 6 -0.000000853 0.000000429 0.000003930 26 6 0.000000929 -0.000000698 -0.000002777 27 6 -0.000000459 0.000000701 -0.000002293 28 6 0.000000098 -0.000000500 -0.000002982 29 6 -0.000000520 0.000000927 -0.000001981 30 6 -0.000000235 0.000000595 -0.000003054 31 6 -0.000000700 0.000000853 -0.000003031 32 1 0.000000580 -0.000000730 -0.000000551 33 1 0.000000488 -0.000000716 0.000000933 34 1 0.000000854 -0.000001442 0.000001006 35 1 -0.000000690 0.000001145 -0.000001319 36 1 -0.000000560 0.000000852 -0.000000869 37 1 -0.000000246 0.000000418 -0.000002093 38 1 -0.000000601 0.000000904 0.000001355 39 1 -0.000001104 0.000001587 0.000001428 40 1 0.000000476 -0.000000695 0.000002048 41 1 -0.000001493 0.000002007 0.000002247 42 1 0.000000941 -0.000001352 0.000003027 43 1 0.000001658 -0.000002068 -0.000002277 44 1 -0.000000542 0.000000700 0.000004204 45 1 0.000001026 -0.000001479 -0.000003030 46 1 -0.000000593 0.000000959 -0.000001428 47 1 0.000000608 -0.000000755 -0.000003542 48 1 -0.000001207 0.000001671 -0.000002057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004204 RMS 0.000001471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000098 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 38 DE= 2.86D-11 DEPred=-3.16D-11 R=-9.07D-01 Trust test=-9.07D-01 RLast= 2.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00126 0.00252 0.00341 0.00373 0.00633 Eigenvalues --- 0.00709 0.01028 0.01229 0.01443 0.01534 Eigenvalues --- 0.01814 0.01900 0.01917 0.02046 0.02060 Eigenvalues --- 0.02122 0.02129 0.02165 0.02168 0.02172 Eigenvalues --- 0.02183 0.02197 0.02206 0.02209 0.02223 Eigenvalues --- 0.02244 0.02249 0.02257 0.02269 0.02421 Eigenvalues --- 0.02482 0.02511 0.02772 0.03225 0.04063 Eigenvalues --- 0.04908 0.05120 0.05395 0.05614 0.05645 Eigenvalues --- 0.05681 0.05907 0.06289 0.06701 0.06811 Eigenvalues --- 0.07908 0.08500 0.08600 0.09157 0.12749 Eigenvalues --- 0.14204 0.15262 0.15602 0.15957 0.15995 Eigenvalues --- 0.16000 0.16003 0.16005 0.16005 0.16014 Eigenvalues --- 0.16064 0.16117 0.16198 0.16329 0.17234 Eigenvalues --- 0.17755 0.19718 0.20562 0.21699 0.22118 Eigenvalues --- 0.22554 0.22759 0.23184 0.23947 0.24135 Eigenvalues --- 0.24495 0.24649 0.24955 0.25003 0.25069 Eigenvalues --- 0.25311 0.25691 0.25856 0.26544 0.27425 Eigenvalues --- 0.28001 0.28733 0.30373 0.31852 0.32090 Eigenvalues --- 0.33053 0.33673 0.34260 0.34446 0.34452 Eigenvalues --- 0.34572 0.34675 0.34907 0.35253 0.35344 Eigenvalues --- 0.35358 0.35401 0.35462 0.35541 0.35552 Eigenvalues --- 0.35620 0.35905 0.35954 0.36204 0.36262 Eigenvalues --- 0.37074 0.40877 0.41655 0.42341 0.42702 Eigenvalues --- 0.43159 0.44531 0.44912 0.45478 0.46169 Eigenvalues --- 0.46540 0.46618 0.47233 0.47432 0.47671 Eigenvalues --- 0.49021 0.49142 0.49696 0.49817 0.52126 Eigenvalues --- 0.52974 0.53766 0.55513 0.56347 0.61234 Eigenvalues --- 0.63782 0.67175 1.26044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-9.83868033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50382 0.49618 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 -0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 -0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 -0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 -0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 -0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 -0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 -0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 -0.00000 0.00000 0.00000 1.90962 A14 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 -0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 -0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 -0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 -0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 -0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 -0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 -0.00000 -0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 -0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20619 -0.00000 -0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 -0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14138 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.202255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632909 2.627159 2 9 0 -3.562645 -1.018313 1.751365 3 9 0 -6.953612 -0.906258 -1.480900 4 8 0 -0.769908 0.275723 -1.203483 5 7 0 -2.138948 1.986191 0.764091 6 7 0 1.556367 -1.068366 0.257615 7 7 0 -1.855391 2.696722 -0.349238 8 7 0 -3.726568 3.486149 0.631568 9 7 0 8.613730 0.927738 -1.745968 10 6 0 -1.497855 -0.216105 -0.101698 11 6 0 -0.873058 -1.582473 0.305141 12 6 0 -1.381972 0.793745 1.068187 13 6 0 -2.971752 -0.418646 -0.466331 14 6 0 -0.802267 -2.536178 -0.888783 15 6 0 0.489350 -1.405869 0.914311 16 6 0 -3.934342 -0.803534 0.467695 17 6 0 -3.417779 -0.208102 -1.772176 18 6 0 2.655959 -0.964146 1.077935 19 6 0 -5.274487 -0.974056 0.158753 20 6 0 -4.752328 -0.368034 -2.134227 21 6 0 -3.261093 2.458879 1.325353 22 6 0 2.411909 -1.233574 2.402323 23 6 0 -5.660337 -0.748620 -1.156080 24 6 0 3.943104 -0.572114 0.491569 25 6 0 -2.836275 3.584668 -0.383294 26 6 0 5.139613 -0.645006 1.221765 27 6 0 3.982987 -0.109328 -0.832964 28 6 0 6.342531 -0.258799 0.652491 29 6 0 5.180520 0.278038 -1.414089 30 6 0 6.367941 0.206260 -0.671335 31 6 0 7.605678 0.603724 -1.263620 32 1 0 -1.531018 -2.008844 1.069239 33 1 0 -0.331483 1.063787 1.198745 34 1 0 -1.765596 0.383489 2.000921 35 1 0 -0.133806 -2.135186 -1.652088 36 1 0 -1.794017 -2.674807 -1.327288 37 1 0 -0.424448 -3.511197 -0.570301 38 1 0 -0.985482 1.225366 -1.277944 39 1 0 -2.686372 0.083335 -2.517771 40 1 0 -5.988713 -1.269668 0.918517 41 1 0 -5.088767 -0.202641 -3.151983 42 1 0 -3.687204 2.036005 2.224056 43 1 0 3.095207 -1.209216 3.239882 44 1 0 -2.900737 4.328107 -1.165708 45 1 0 5.137238 -1.017373 2.241165 46 1 0 3.057544 -0.056029 -1.396277 47 1 0 7.264154 -0.319521 1.222267 48 1 0 5.204187 0.637805 -2.437792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545650 4.266736 6.301764 0.000000 5 N 4.998346 3.468237 6.048738 2.944710 0.000000 6 N 2.562172 5.332736 8.687258 3.058257 4.821015 7 N 5.869798 4.596601 6.344602 2.787337 1.350837 8 N 7.094570 4.644459 5.845475 4.734563 2.188144 9 N 9.345232 12.817276 15.677242 9.421893 11.092375 10 C 3.815783 2.888034 5.669550 1.409160 2.451672 11 C 2.840281 3.105434 6.373409 2.395721 3.814247 12 C 3.593740 2.916440 6.358539 2.409036 1.444788 13 C 4.998380 2.372116 4.137913 2.423563 2.826790 14 C 3.952742 4.110229 6.391110 2.829641 4.997052 15 C 1.749184 4.155661 7.834815 2.983041 4.293784 16 C 5.235002 1.353551 3.594936 3.737816 3.330744 17 C 6.233250 3.618393 3.615851 2.751130 3.589287 18 C 2.536737 6.255196 9.944589 4.298687 5.638627 19 C 6.554718 2.338541 2.347876 4.869175 4.354434 20 C 7.394372 4.115342 2.358425 4.140094 4.557673 21 C 5.883995 3.516147 5.730087 4.167396 1.340768 22 C 1.712529 6.013766 10.143941 5.040216 5.810421 23 C 7.505943 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623808 11.078840 5.079814 6.603828 25 C 7.016577 5.125605 6.190769 3.986440 2.087555 26 C 4.702764 8.726346 12.394302 6.453836 7.753070 27 C 4.966845 8.027550 10.984721 4.782840 6.664823 28 C 6.077139 9.994843 13.481764 7.370016 8.774276 29 C 6.285551 9.388480 12.191972 5.954154 7.825399 30 C 6.759512 10.294931 13.392418 7.157995 8.808846 31 C 8.184059 11.681292 14.638995 8.382222 10.048908 32 H 2.797432 2.360922 6.092900 3.311163 4.052530 33 H 3.241586 3.883418 7.410409 2.565923 2.075255 34 H 3.293320 2.292752 6.379814 3.357263 2.058590 35 H 4.400729 4.958612 6.931762 2.533446 5.181145 36 H 4.822405 3.917923 5.456444 3.125660 5.120326 37 H 3.893455 4.631726 7.088362 3.855000 5.911124 38 H 5.145161 4.566462 6.340629 0.976646 2.465612 39 H 6.426971 4.495221 4.501525 2.331781 3.832904 40 H 6.972900 2.577328 2.611570 5.841835 5.044319 41 H 8.347079 5.199730 2.601008 4.762145 5.369176 42 H 5.780777 3.093188 5.749176 4.832932 2.128633 43 H 2.449399 6.824890 11.106590 6.073521 6.613361 44 H 7.958266 6.126307 6.627496 4.578611 3.128740 45 H 4.435313 8.713659 12.651275 6.959315 8.009121 46 H 4.893348 7.393277 10.047551 3.846637 5.986767 47 H 6.780769 10.862220 14.484344 8.413366 9.692500 48 H 7.109454 9.856425 12.292756 6.111009 8.123535 6 7 8 9 10 6 N 0.000000 7 N 5.117055 0.000000 8 N 6.985187 2.255322 0.000000 9 N 7.602970 10.708999 12.825018 0.000000 10 C 3.191195 2.945109 4.383095 10.308062 0.000000 11 C 2.483680 4.438998 5.825805 10.025335 1.556552 12 C 3.571879 2.419616 3.596777 10.385157 1.549792 13 C 4.631424 3.311418 4.125840 11.733439 1.531781 14 C 3.005305 5.365019 6.865233 10.069483 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501104 4.152254 4.297838 12.858915 2.570165 17 C 5.440792 3.592188 4.418238 12.085032 2.544930 18 C 1.375824 5.982563 7.793652 6.859205 4.382382 19 C 6.832220 5.042111 4.744790 14.146637 3.860735 20 C 6.783141 4.579429 4.853508 13.434332 3.840033 21 C 6.065430 2.199277 1.324117 12.360777 3.507281 22 C 2.314956 6.420917 7.943064 7.768022 4.753064 23 C 7.360813 5.196055 4.986824 14.384266 4.326840 24 C 2.448983 6.709306 8.678304 5.391741 5.484774 25 C 6.430924 1.323533 1.353615 11.832952 4.039373 26 C 3.734765 7.909821 9.799180 4.832231 6.781702 27 C 2.828003 6.495734 8.631891 4.832480 5.530441 28 C 4.870184 8.771801 10.742989 3.509818 7.876692 29 C 4.212112 7.515849 9.685706 3.509869 6.824020 30 C 5.063484 8.598218 10.693659 2.592090 7.897698 31 C 6.457879 9.732860 11.845670 1.163535 9.213929 32 H 3.327939 4.925408 5.933544 10.929996 2.141520 33 H 2.999296 2.717540 4.209053 9.418422 2.165571 34 H 4.022740 3.298842 3.917529 11.048339 2.202772 35 H 2.764372 5.292316 7.051413 9.268748 2.819080 36 H 4.039510 5.460190 6.747536 11.021561 2.763150 37 H 3.252152 6.374538 7.830156 10.137800 3.497059 38 H 3.752351 1.945283 4.033724 9.615222 1.929745 39 H 5.199040 3.496121 4.751788 11.357861 2.709179 40 H 7.576644 5.867180 5.274224 15.005312 4.724261 41 H 7.518819 5.168792 5.456924 13.820747 4.711589 42 H 6.403049 3.227062 2.154179 12.973138 3.908245 43 H 3.358837 7.255795 8.682532 7.738176 5.766164 44 H 7.142376 2.102567 2.149672 12.020073 4.873403 45 H 4.093863 8.330759 10.071721 5.636194 7.082054 46 H 2.452288 5.728076 7.917282 5.653431 4.738483 47 H 5.836965 9.733111 11.645944 3.491050 8.862075 48 H 4.845909 7.644530 9.863692 3.491083 7.148697 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892028 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827790 4.486794 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403994 5.861182 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851629 5.829163 20 C 4.740688 4.792128 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402058 5.991563 5.401024 22 C 3.912916 4.503719 6.154437 4.781118 2.437232 23 C 5.074300 5.062672 2.795197 5.183401 6.522050 24 C 4.924530 5.527612 6.982575 5.318033 3.578027 25 C 5.570235 3.465695 4.006466 6.469735 6.135879 26 C 6.153962 6.680169 8.288253 6.583076 4.722117 27 C 5.200635 5.763046 6.971261 5.365760 4.115761 28 C 7.344214 7.806959 9.382599 7.655725 5.970264 29 C 6.562245 7.035194 8.236695 6.632459 5.501279 30 C 7.522310 7.964436 9.362820 7.679853 6.298498 31 C 8.895473 9.287157 10.656591 8.982930 7.708695 32 H 1.094783 2.806550 2.638640 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187978 2.617989 34 H 2.745415 1.088793 2.861042 4.219342 3.076899 35 H 2.163962 4.187655 3.522281 1.090995 2.739823 36 H 2.169374 4.235438 2.686739 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418229 2.703101 3.786057 3.728874 39 H 3.745913 3.881397 2.131158 3.614596 4.907355 40 H 5.161783 5.049963 3.426966 5.636453 6.479496 41 H 5.623864 5.704642 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711518 6.238388 5.568260 43 H 4.949662 5.364070 7.153252 5.830696 3.498206 44 H 6.419489 4.448443 4.798523 7.183222 6.978370 45 H 6.339651 6.867032 8.569989 6.883391 4.849158 46 H 4.546920 5.148301 6.111357 4.615933 3.708977 47 H 8.285553 8.718865 10.374727 8.627703 6.868258 48 H 7.027533 7.462821 8.476362 6.967862 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620442 6.751668 0.000000 19 C 1.385825 2.786133 7.983543 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090480 6.840308 4.147258 4.709981 22 C 6.648505 7.243155 1.373373 8.011344 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880880 7.709710 1.467739 9.232351 9.085538 25 C 4.602853 4.080716 7.279528 5.198140 4.728730 26 C 9.106613 9.076536 2.508201 10.473382 10.449397 27 C 8.053429 7.460777 2.478558 9.350512 8.835493 28 C 10.292958 10.057098 3.777476 11.649483 11.440001 29 C 9.369718 8.619472 3.758539 10.646537 9.979854 30 C 10.414130 9.856158 4.267155 11.731510 11.230773 31 C 11.753718 11.065003 5.695684 13.054163 12.426689 32 H 2.755103 3.856964 4.315350 3.989151 4.830248 33 H 4.123338 4.468701 3.612743 5.446804 5.718626 34 H 2.909169 4.161243 4.713616 4.189131 5.156045 35 H 4.550917 3.809534 4.075187 5.572609 4.968504 36 H 3.362233 2.986496 5.339826 4.149041 3.837181 37 H 4.552826 4.616813 4.323547 5.521909 5.572781 38 H 3.982394 2.866210 4.858417 5.029623 4.178669 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651538 1.083857 3.414797 41 H 3.846535 2.167049 8.857363 3.404489 1.084607 42 H 3.347964 4.591130 7.109867 3.980629 5.090042 43 H 7.567309 8.279006 2.219688 8.921907 9.548427 44 H 5.483619 4.605684 7.994920 5.958339 5.140054 45 H 9.245782 9.484204 2.740927 10.618019 10.833707 46 H 7.274587 6.488006 2.666022 8.525469 7.850861 47 H 11.234320 11.094268 4.655302 12.600674 12.476548 48 H 9.697011 8.688895 4.628180 10.915253 10.011796 21 22 23 24 25 21 C 0.000000 22 C 6.853979 0.000000 23 C 4.711892 8.835076 0.000000 24 C 7.860189 2.536349 9.745356 0.000000 25 C 2.089819 7.649742 5.229714 8.000262 0.000000 26 C 8.956377 3.029933 11.059104 1.403614 9.169577 27 C 7.983152 3.768195 9.669890 1.403619 7.768535 28 C 10.003405 4.411562 12.148238 2.425141 10.004777 29 C 9.139007 4.951280 10.892418 2.426003 8.733003 30 C 10.088576 5.212551 12.075854 2.799651 9.808884 31 C 11.323917 6.617404 13.335199 4.228206 10.894741 32 H 4.797844 4.233773 4.857106 5.688929 5.924603 33 H 3.247296 3.775271 6.101368 4.631238 3.889945 34 H 2.645779 4.497507 5.139779 5.981687 4.132600 35 H 6.304801 4.871531 5.719364 4.864119 6.452124 36 H 5.961841 5.803186 4.322954 6.375274 6.415485 37 H 6.876181 4.697763 5.948907 5.370408 7.496878 38 H 3.671119 5.579697 5.075996 5.536521 3.129239 39 H 4.554461 7.206528 3.375028 7.309972 4.103388 40 H 4.637617 8.530735 2.164087 9.965433 5.932719 41 H 5.520020 9.390063 2.146722 9.746110 5.204140 42 H 1.080769 6.922507 4.803406 8.247751 3.149717 43 H 7.584385 1.081201 9.807965 2.945854 8.443412 44 H 3.135163 8.478641 5.778290 8.578863 1.081215 45 H 9.135371 2.738636 11.322593 2.164555 9.573060 46 H 7.325108 4.028997 8.748646 2.148144 7.001279 47 H 10.886274 5.076643 13.148502 3.409853 10.947108 48 H 9.441321 5.892842 11.027368 3.411068 8.806474 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810332 6.134394 8.076454 7.512755 8.386289 33 H 5.731788 4.911078 6.825693 6.150324 7.008198 34 H 7.024727 6.428062 8.244545 7.740927 8.563107 35 H 6.187779 4.660799 7.125647 5.841434 6.979754 36 H 7.661134 6.340332 8.715505 7.574364 8.680345 37 H 6.510401 5.573794 7.606925 6.818060 7.743787 38 H 6.874854 5.163826 7.721988 6.239836 7.448449 39 H 8.704060 6.881573 9.575422 7.946321 9.241484 40 H 11.149968 10.190626 12.375467 11.514695 12.545633 41 H 11.133064 9.363934 12.047894 10.426389 11.729321 42 H 9.279283 8.531099 10.408243 9.744900 10.622486 43 H 2.927580 4.311146 4.259460 5.312241 5.292635 44 H 9.750851 8.196780 10.477765 9.042758 10.155906 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323066 3.301017 0.000000 34 H 9.926052 2.578045 1.778475 0.000000 35 H 8.219011 3.061664 4.289493 4.727678 0.000000 36 H 9.955254 2.501203 4.743092 4.520061 1.775665 37 H 9.049651 2.483879 4.905980 4.855764 1.774301 38 H 8.613633 4.033235 2.566673 3.473944 3.486924 39 H 10.381233 4.310302 4.507691 4.621309 3.490965 40 H 13.895279 4.521078 6.125993 4.662535 6.452679 41 H 12.859435 5.808499 6.569964 6.159499 5.525943 42 H 11.905649 4.726895 3.641062 2.544243 6.711927 43 H 6.626660 5.172335 4.590750 5.262998 5.934250 44 H 11.147438 6.857701 4.779905 5.184215 7.047455 45 H 4.583085 6.842665 5.943465 7.047641 6.647618 46 H 4.597651 5.563017 4.412893 5.915810 3.817466 47 H 2.673696 8.957247 7.720608 9.090485 8.141767 48 H 2.673387 8.041580 6.636980 8.267087 6.066381 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983404 4.821882 0.000000 39 H 3.133831 4.672216 2.394668 0.000000 40 H 4.961202 6.180783 6.006825 4.954205 0.000000 41 H 4.505163 6.274352 4.731614 2.501101 4.303187 42 H 6.195800 7.016085 4.496714 5.224893 4.234247 43 H 6.849198 5.674908 6.556673 8.261230 9.376033 44 H 7.091666 8.242645 3.647986 4.460058 6.724185 45 H 7.970147 6.712365 7.409568 9.223227 11.207133 46 H 5.513655 4.974403 4.242880 5.854036 9.416260 47 H 9.700415 8.515556 8.757524 10.637817 13.290354 48 H 7.821859 7.237629 6.324751 7.910421 11.839944 41 42 43 44 45 41 H 0.000000 42 H 5.989801 0.000000 43 H 10.432956 7.587125 0.000000 44 H 5.409292 4.166864 9.274832 0.000000 45 H 11.589694 9.337782 2.281256 10.236697 0.000000 46 H 8.334649 7.935681 4.777576 7.401008 4.298872 47 H 13.105051 11.246525 4.716190 11.429255 2.459456 48 H 10.351875 10.136302 6.332082 8.995906 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769834090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1227245271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001263 -0.000001717 -0.000001391 2 9 0.000000827 -0.000001205 0.000001001 3 9 -0.000000726 0.000000875 0.000002668 4 8 -0.000000562 0.000000779 0.000000523 5 7 0.000000230 -0.000000535 0.000002410 6 7 0.000000233 -0.000000159 -0.000001426 7 7 -0.000000123 0.000000192 0.000002707 8 7 0.000000218 -0.000000485 0.000004077 9 7 -0.000000888 0.000001186 -0.000003360 10 6 -0.000000088 0.000000029 0.000000637 11 6 0.000000134 -0.000000230 -0.000000633 12 6 0.000000504 -0.000000708 0.000001190 13 6 -0.000000253 0.000000245 0.000001128 14 6 -0.000000381 0.000000568 -0.000001267 15 6 0.000000427 -0.000000623 -0.000001083 16 6 0.000000293 -0.000000341 0.000001298 17 6 -0.000000754 0.000001114 0.000001577 18 6 0.000000541 -0.000000689 -0.000001861 19 6 0.000000114 -0.000000184 0.000001883 20 6 -0.000000975 0.000001346 0.000001970 21 6 0.000000717 -0.000000999 0.000003147 22 6 0.000001138 -0.000001558 -0.000001914 23 6 -0.000000507 0.000000674 0.000002228 24 6 0.000000259 -0.000000288 -0.000002192 25 6 -0.000000215 0.000000247 0.000003666 26 6 0.000000471 -0.000000755 -0.000002817 27 6 -0.000000430 0.000000517 -0.000001799 28 6 0.000000293 -0.000000449 -0.000002868 29 6 -0.000000856 0.000000964 -0.000002337 30 6 -0.000000450 0.000000448 -0.000002758 31 6 -0.000000156 0.000001052 -0.000003343 32 1 0.000000541 -0.000000736 -0.000000569 33 1 0.000000558 -0.000000807 0.000000883 34 1 0.000000953 -0.000001347 0.000001090 35 1 -0.000000743 0.000001069 -0.000001307 36 1 -0.000000573 0.000000840 -0.000000887 37 1 -0.000000216 0.000000353 -0.000002081 38 1 -0.000000583 0.000000810 0.000001297 39 1 -0.000001175 0.000001617 0.000001338 40 1 0.000000453 -0.000000689 0.000001993 41 1 -0.000001473 0.000002006 0.000002266 42 1 0.000001019 -0.000001503 0.000003063 43 1 0.000001528 -0.000002105 -0.000002241 44 1 -0.000000583 0.000000735 0.000004216 45 1 0.000001081 -0.000001409 -0.000003059 46 1 -0.000000620 0.000000929 -0.000001450 47 1 0.000000637 -0.000000716 -0.000003582 48 1 -0.000001102 0.000001640 -0.000002028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004216 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000045 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 39 DE= -2.14D-11 DEPred=-3.20D-11 R= 6.67D-01 Trust test= 6.67D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00076 0.00225 0.00358 0.00383 0.00644 Eigenvalues --- 0.00704 0.01031 0.01254 0.01440 0.01535 Eigenvalues --- 0.01813 0.01898 0.01918 0.02045 0.02061 Eigenvalues --- 0.02123 0.02129 0.02165 0.02168 0.02174 Eigenvalues --- 0.02184 0.02197 0.02206 0.02211 0.02223 Eigenvalues --- 0.02244 0.02249 0.02257 0.02269 0.02429 Eigenvalues --- 0.02487 0.02513 0.02772 0.03218 0.04076 Eigenvalues --- 0.04911 0.05186 0.05411 0.05619 0.05648 Eigenvalues --- 0.05680 0.05911 0.06293 0.06708 0.06796 Eigenvalues --- 0.07894 0.08547 0.08614 0.09174 0.12805 Eigenvalues --- 0.14552 0.15300 0.15817 0.15958 0.15995 Eigenvalues --- 0.16000 0.16004 0.16005 0.16012 0.16014 Eigenvalues --- 0.16070 0.16115 0.16272 0.16338 0.17284 Eigenvalues --- 0.17836 0.19754 0.20563 0.21981 0.22122 Eigenvalues --- 0.22622 0.22763 0.23248 0.23982 0.24160 Eigenvalues --- 0.24604 0.24657 0.24954 0.25003 0.25072 Eigenvalues --- 0.25342 0.25802 0.25878 0.26548 0.27478 Eigenvalues --- 0.27995 0.28767 0.30418 0.31908 0.32268 Eigenvalues --- 0.33110 0.33734 0.34267 0.34452 0.34462 Eigenvalues --- 0.34613 0.34676 0.34902 0.35303 0.35345 Eigenvalues --- 0.35358 0.35432 0.35494 0.35549 0.35588 Eigenvalues --- 0.35644 0.35911 0.35959 0.36243 0.36287 Eigenvalues --- 0.37184 0.41235 0.41785 0.42351 0.42826 Eigenvalues --- 0.43160 0.44608 0.44967 0.45535 0.46292 Eigenvalues --- 0.46541 0.46991 0.47366 0.47467 0.47730 Eigenvalues --- 0.49097 0.49500 0.49703 0.50721 0.52159 Eigenvalues --- 0.53274 0.53874 0.56020 0.56513 0.61621 Eigenvalues --- 0.63730 0.67858 1.26209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.07776565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.57888 0.42112 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 0.00000 3.30548 R2 3.23621 0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 0.00000 2.55784 R4 2.53739 0.00000 -0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 -0.00000 0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 -0.00000 0.00000 -0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 -0.00000 0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50222 0.00000 -0.00000 0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 -0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 -0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.291482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632889 2.627161 2 9 0 -3.562648 -1.018326 1.751359 3 9 0 -6.953606 -0.906265 -1.480917 4 8 0 -0.769907 0.275739 -1.203472 5 7 0 -2.138961 1.986191 0.764105 6 7 0 1.556370 -1.068361 0.257614 7 7 0 -1.855403 2.696730 -0.349218 8 7 0 -3.726590 3.486139 0.631582 9 7 0 8.613741 0.927701 -1.745983 10 6 0 -1.497856 -0.216097 -0.101692 11 6 0 -0.873055 -1.582466 0.305141 12 6 0 -1.381982 0.793747 1.068198 13 6 0 -2.971751 -0.418642 -0.466332 14 6 0 -0.802262 -2.536166 -0.888787 15 6 0 0.489352 -1.405859 0.914312 16 6 0 -3.934342 -0.803541 0.467688 17 6 0 -3.417774 -0.208093 -1.772176 18 6 0 2.655962 -0.964137 1.077935 19 6 0 -5.274485 -0.974066 0.158742 20 6 0 -4.752322 -0.368028 -2.134233 21 6 0 -3.261113 2.458869 1.325363 22 6 0 2.411911 -1.233558 2.402324 23 6 0 -5.660332 -0.748624 -1.156091 24 6 0 3.943108 -0.572113 0.491567 25 6 0 -2.836292 3.584670 -0.383275 26 6 0 5.139614 -0.644985 1.221771 27 6 0 3.982996 -0.109357 -0.832976 28 6 0 6.342534 -0.258787 0.652493 29 6 0 5.180531 0.277999 -1.414105 30 6 0 6.367949 0.206242 -0.671344 31 6 0 7.605688 0.603696 -1.263632 32 1 0 -1.531014 -2.008841 1.069238 33 1 0 -0.331494 1.063793 1.198760 34 1 0 -1.765607 0.383485 2.000929 35 1 0 -0.133803 -2.135167 -1.652091 36 1 0 -1.794011 -2.674797 -1.327291 37 1 0 -0.424438 -3.511184 -0.570309 38 1 0 -0.985485 1.225381 -1.277929 39 1 0 -2.686367 0.083353 -2.517768 40 1 0 -5.988713 -1.269686 0.918501 41 1 0 -5.088758 -0.202630 -3.151989 42 1 0 -3.687227 2.035986 2.224061 43 1 0 3.095208 -1.209197 3.239884 44 1 0 -2.900755 4.328113 -1.165684 45 1 0 5.137236 -1.017327 2.241179 46 1 0 3.057555 -0.056074 -1.396295 47 1 0 7.264154 -0.319493 1.222275 48 1 0 5.204202 0.637744 -2.437815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771110 4.686017 0.000000 4 O 4.545642 4.266736 6.301764 0.000000 5 N 4.998336 3.468238 6.048737 2.944710 0.000000 6 N 2.562172 5.332741 8.687258 3.058258 4.821027 7 N 5.869786 4.596602 6.344603 2.787338 1.350837 8 N 7.094560 4.644457 5.845468 4.734562 2.188144 9 N 9.345233 12.817288 15.677243 9.421901 11.092409 10 C 3.815778 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373409 2.395721 3.814247 12 C 3.593730 2.916440 6.358539 2.409036 1.444788 13 C 4.998378 2.372116 4.137913 2.423563 2.826789 14 C 3.952747 4.110224 6.391105 2.829643 4.997052 15 C 1.749184 4.155664 7.834815 2.983038 4.293786 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233248 3.618393 3.615851 2.751130 3.589285 18 C 2.536737 6.255202 9.944590 4.298685 5.638636 19 C 6.554720 2.338541 2.347876 4.869175 4.354434 20 C 7.394371 4.115342 2.358425 4.140094 4.557671 21 C 5.883987 3.516145 5.730081 4.167394 1.340768 22 C 1.712529 6.013771 10.143943 5.040209 5.810420 23 C 7.505944 3.595314 1.342728 4.996781 4.854525 24 C 3.975737 7.623816 11.078841 5.079815 6.603845 25 C 7.016566 5.125605 6.190766 3.986439 2.087555 26 C 4.702764 8.726352 12.394303 6.453834 7.753077 27 C 4.966845 8.027563 10.984723 4.782850 6.664859 28 C 6.077140 9.994850 13.481765 7.370016 8.774289 29 C 6.285552 9.388493 12.191973 5.954165 7.825439 30 C 6.759513 10.294942 13.392419 7.158001 8.808874 31 C 8.184061 11.681304 14.638996 8.382229 10.048940 32 H 2.797434 2.360922 6.092903 3.311163 4.052529 33 H 3.241573 3.883419 7.410409 2.565922 2.075255 34 H 3.293313 2.292753 6.379814 3.357263 2.058590 35 H 4.400734 4.958608 6.931754 2.533447 5.181145 36 H 4.822409 3.917915 5.456438 3.125664 5.120325 37 H 3.893464 4.631723 7.088360 3.855000 5.911124 38 H 5.145151 4.566462 6.340630 0.976646 2.465612 39 H 6.426967 4.495221 4.501525 2.331781 3.832902 40 H 6.972903 2.577328 2.611570 5.841835 5.044319 41 H 8.347077 5.199730 2.601008 4.762145 5.369174 42 H 5.780771 3.093184 5.749168 4.832930 2.128633 43 H 2.449399 6.824895 11.106591 6.073513 6.613359 44 H 7.958254 6.126308 6.627495 4.578611 3.128740 45 H 4.435313 8.713662 12.651276 6.959309 8.009114 46 H 4.893349 7.393291 10.047553 3.846654 5.986816 47 H 6.780769 10.862226 14.484344 8.413364 9.692506 48 H 7.109455 9.856440 12.292758 6.111025 8.123586 6 7 8 9 10 6 N 0.000000 7 N 5.117065 0.000000 8 N 6.985199 2.255322 0.000000 9 N 7.602970 10.709033 12.825061 0.000000 10 C 3.191199 2.945110 4.383093 10.308073 0.000000 11 C 2.483680 4.438999 5.825804 10.025335 1.556552 12 C 3.571891 2.419616 3.596776 10.385183 1.549792 13 C 4.631426 3.311419 4.125835 11.733446 1.531780 14 C 3.005300 5.365020 6.865230 10.069472 2.546780 15 C 1.297568 4.891383 6.464191 8.861623 2.529189 16 C 5.501107 4.152255 4.297834 12.858924 2.570165 17 C 5.440793 3.592188 4.418232 12.085035 2.544930 18 C 1.375824 5.982569 7.793662 6.859205 4.382384 19 C 6.832222 5.042112 4.744786 14.146643 3.860734 20 C 6.783141 4.579429 4.853500 13.434333 3.840033 21 C 6.065442 2.199277 1.324117 12.360817 3.507279 22 C 2.314955 6.420912 7.943064 7.768023 4.753062 23 C 7.360814 5.196056 4.986818 14.384269 4.326840 24 C 2.448983 6.709321 8.678324 5.391742 5.484779 25 C 6.430935 1.323533 1.353615 11.832992 4.039373 26 C 3.734766 7.909824 9.799188 4.832231 6.781704 27 C 2.828001 6.495772 8.631932 4.832481 5.530453 28 C 4.870185 8.771811 10.743006 3.509818 7.876695 29 C 4.212111 7.515890 9.685753 3.509870 6.824032 30 C 5.063484 8.598245 10.693693 2.592091 7.897706 31 C 6.457879 9.732892 11.845710 1.163535 9.213939 32 H 3.327938 4.925408 5.933541 10.929995 2.141520 33 H 2.999311 2.717539 4.209054 9.418453 2.165571 34 H 4.022752 3.298841 3.917529 11.048365 2.202772 35 H 2.764369 5.292317 7.051409 9.268738 2.819079 36 H 4.039507 5.460192 6.747531 11.021551 2.763151 37 H 3.252144 6.374539 7.830153 10.137780 3.497060 38 H 3.752356 1.945284 4.033723 9.615239 1.929745 39 H 5.199040 3.496120 4.751781 11.357861 2.709179 40 H 7.576647 5.867182 5.274220 15.005320 4.724260 41 H 7.518817 5.168792 5.456916 13.820744 4.711589 42 H 6.403061 3.227062 2.154179 12.973178 3.908241 43 H 3.358837 7.255788 8.682532 7.738179 5.766161 44 H 7.142386 2.102567 2.149672 12.020114 4.873402 45 H 4.093865 8.330748 10.071714 5.636194 7.082052 46 H 2.452285 5.728129 7.917335 5.653432 4.738500 47 H 5.836966 9.733114 11.645953 3.491050 8.862077 48 H 4.845907 7.644585 9.863752 3.491083 7.148713 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060891 0.000000 15 C 1.502808 2.892031 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827786 4.486795 17 C 3.560863 3.635363 1.395886 3.611261 4.890552 18 C 3.665174 4.404003 5.861184 4.277684 2.217226 19 C 4.445692 4.370796 2.449857 4.851624 5.829164 20 C 4.740688 4.792127 2.440265 4.674926 6.151900 21 C 4.803755 2.523866 3.402054 5.991559 5.401026 22 C 3.912916 4.503718 6.154436 4.781119 2.437232 23 C 5.074299 5.062672 2.795197 5.183397 6.522050 24 C 4.924530 5.527627 6.982578 5.318027 3.578027 25 C 5.570234 3.465695 4.006464 6.469733 6.135880 26 C 6.153963 6.680175 8.288254 6.583077 4.722117 27 C 5.200634 5.763076 6.971269 5.365744 4.115760 28 C 7.344215 7.806970 9.382602 7.655723 5.970264 29 C 6.562244 7.035226 8.236703 6.632443 5.501278 30 C 7.522309 7.964458 9.362826 7.679844 6.298498 31 C 8.895472 9.287182 10.656597 8.982920 7.708695 32 H 1.094783 2.806548 2.638642 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187980 2.617992 34 H 2.745415 1.088793 2.861043 4.219342 3.076903 35 H 2.163962 4.187656 3.522276 1.090995 2.739824 36 H 2.169374 4.235437 2.686737 1.093193 3.442199 37 H 2.165092 4.704682 4.007921 1.093087 2.733405 38 H 3.225330 2.418229 2.703101 3.786058 3.728872 39 H 3.745914 3.881396 2.131158 3.614597 4.907353 40 H 5.161782 5.049964 3.426966 5.636447 6.479497 41 H 5.623864 5.704642 3.426534 5.379733 7.006988 42 H 4.969407 2.862399 3.711512 6.238383 5.568263 43 H 4.949662 5.364069 7.153251 5.830698 3.498206 44 H 6.419488 4.448443 4.798522 7.183221 6.978370 45 H 6.339654 6.867028 8.569988 6.883399 4.849160 46 H 4.546917 5.148341 6.111368 4.615908 3.708975 47 H 8.285554 8.718871 10.374727 8.627705 6.868259 48 H 7.027531 7.462860 8.476373 6.967840 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620446 6.751667 0.000000 19 C 1.385825 2.786133 7.983546 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439790 4.090474 6.840320 4.147254 4.709974 22 C 6.648508 7.243153 1.373373 8.011347 8.523833 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880886 7.709711 1.467739 9.232355 9.085537 25 C 4.602852 4.080713 7.279536 5.198139 4.728726 26 C 9.106616 9.076535 2.508201 10.473385 10.449395 27 C 8.053438 7.460781 2.478558 9.350518 8.835495 28 C 10.292963 10.057097 3.777477 11.649487 11.440000 29 C 9.369727 8.619475 3.758539 10.646543 9.979855 30 C 10.414137 9.856160 4.267155 11.731515 11.230773 31 C 11.753726 11.065005 5.695684 13.054169 12.426689 32 H 2.755104 3.856967 4.315350 3.989153 4.830251 33 H 4.123338 4.468700 3.612754 5.446804 5.718626 34 H 2.909170 4.161243 4.713626 4.189132 5.156045 35 H 4.550911 3.809528 4.075186 5.572602 4.968497 36 H 3.362226 2.986496 5.339825 4.149033 3.837179 37 H 4.552823 4.616813 4.323542 5.521906 5.572780 38 H 3.982394 2.866210 4.858418 5.029624 4.178669 39 H 3.355141 1.084345 6.524324 3.870426 2.149189 40 H 2.154289 3.869942 8.651542 1.083857 3.414797 41 H 3.846535 2.167049 8.857361 3.404489 1.084607 42 H 3.347958 4.591123 7.109880 3.980622 5.090034 43 H 7.567311 8.279003 2.219688 8.921910 9.548425 44 H 5.483619 4.605681 7.994926 5.958339 5.140051 45 H 9.245783 9.484202 2.740928 10.618020 10.833706 46 H 7.274598 6.488011 2.666022 8.525477 7.850863 47 H 11.234323 11.094266 4.655302 12.600677 12.476546 48 H 9.697022 8.688900 4.628180 10.915261 10.011798 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711886 8.835077 0.000000 24 C 7.860209 2.536350 9.745358 0.000000 25 C 2.089820 7.649739 5.229712 8.000279 0.000000 26 C 8.956386 3.029932 11.059105 1.403614 9.169581 27 C 7.983190 3.768196 9.669893 1.403619 7.768575 28 C 10.003422 4.411562 12.148238 2.425141 10.004790 29 C 9.139050 4.951282 10.892421 2.426003 8.733048 30 C 10.088608 5.212552 12.075856 2.799652 9.808915 31 C 11.323954 6.617405 13.335202 4.228207 10.894777 32 H 4.797841 4.233773 4.857109 5.688928 5.924602 33 H 3.247297 3.775269 6.101368 4.631257 3.889945 34 H 2.645779 4.497510 5.139779 5.981703 4.132600 35 H 6.304797 4.871534 5.719357 4.864115 6.452122 36 H 5.961835 5.803187 4.322949 6.375270 6.415484 37 H 6.876179 4.697766 5.948905 5.370398 7.496877 38 H 3.671118 5.579690 5.075996 5.536527 3.129239 39 H 4.554456 7.206525 3.375028 7.309971 4.103384 40 H 4.637613 8.530739 2.164087 9.965438 5.932718 41 H 5.520013 9.390061 2.146722 9.746108 5.204135 42 H 1.080769 6.922512 4.803397 8.247771 3.149717 43 H 7.584386 1.081201 9.807966 2.945855 8.443408 44 H 3.135163 8.478636 5.778288 8.578878 1.081215 45 H 9.135367 2.738635 11.322593 2.164556 9.573050 46 H 7.325158 4.028999 8.748650 2.148144 7.001333 47 H 10.886284 5.076642 13.148503 3.409853 10.947113 48 H 9.441375 5.892844 11.027372 3.411068 8.806534 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717231 2.451728 2.451552 1.428556 32 H 6.810333 6.134392 8.076454 7.512753 8.386288 33 H 5.731795 4.911116 6.825707 6.150362 7.008225 34 H 7.024735 6.428090 8.244558 7.740957 8.563130 35 H 6.187782 4.660782 7.125647 5.841417 6.979745 36 H 7.661136 6.340319 8.715504 7.574350 8.680337 37 H 6.510401 5.573768 7.606920 6.818033 7.743770 38 H 6.874852 5.163846 7.721990 6.239858 7.448462 39 H 8.704057 6.881574 9.575420 7.946323 9.241484 40 H 11.149972 10.190633 12.375472 11.514703 12.545639 41 H 11.133061 9.363933 12.047891 10.426387 11.729319 42 H 9.279294 8.531136 10.408261 9.744942 10.622518 43 H 2.927578 4.311149 4.259460 5.312244 5.292637 44 H 9.750854 8.196820 10.477776 9.042804 10.155937 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323095 3.301015 0.000000 34 H 9.926077 2.578043 1.778475 0.000000 35 H 8.219001 3.061664 4.289497 4.727679 0.000000 36 H 9.955245 2.501203 4.743094 4.520059 1.775665 37 H 9.049632 2.483880 4.905982 4.855764 1.774301 38 H 8.613648 4.033235 2.566672 3.473944 3.486925 39 H 10.381233 4.310305 4.507691 4.621309 3.490961 40 H 13.895286 4.521079 6.125993 4.662536 6.452672 41 H 12.859433 5.808503 6.569963 6.159499 5.525937 42 H 11.905687 4.726891 3.641064 2.544243 6.711922 43 H 6.626663 5.172336 4.590746 5.263000 5.934252 44 H 11.147475 6.857700 4.779904 5.184215 7.047454 45 H 4.583085 6.842667 5.943459 7.047640 6.647629 46 H 4.597652 5.563014 4.412944 5.915846 3.817438 47 H 2.673696 8.957248 7.720615 9.090493 8.141770 48 H 2.673388 8.041577 6.637027 8.267123 6.066357 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983408 4.821882 0.000000 39 H 3.133835 4.672217 2.394667 0.000000 40 H 4.961193 6.180779 6.006826 4.954205 0.000000 41 H 4.505162 6.274352 4.731614 2.501101 4.303187 42 H 6.195792 7.016081 4.496713 5.224887 4.234240 43 H 6.849199 5.674911 6.556665 8.261226 9.376038 44 H 7.091667 8.242645 3.647986 4.460054 6.724185 45 H 7.970155 6.712377 7.409559 9.223223 11.207136 46 H 5.513635 4.974366 4.242913 5.854040 9.416268 47 H 9.700418 8.515556 8.757522 10.637813 13.290358 48 H 7.821839 7.237593 6.324782 7.910425 11.839953 41 42 43 44 45 41 H 0.000000 42 H 5.989792 0.000000 43 H 10.432953 7.587129 0.000000 44 H 5.409288 4.166864 9.274826 0.000000 45 H 11.589691 9.337781 2.281250 10.236686 0.000000 46 H 8.334648 7.935728 4.777580 7.401063 4.298872 47 H 13.105048 11.246537 4.716189 11.429259 2.459456 48 H 10.351874 10.136354 6.332086 8.995969 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1766519906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1223930976 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 836. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1591 762. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 836. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3190 617. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001185 -0.000001739 -0.000001491 2 9 0.000000824 -0.000001204 0.000001008 3 9 -0.000000680 0.000000879 0.000002697 4 8 -0.000000580 0.000000752 0.000000469 5 7 0.000000432 -0.000000655 0.000002330 6 7 0.000000123 -0.000000150 -0.000001349 7 7 -0.000000178 0.000000219 0.000002622 8 7 0.000000347 -0.000000354 0.000003912 9 7 -0.000000789 0.000001247 -0.000003410 10 6 0.000000050 -0.000000015 0.000000683 11 6 0.000000201 -0.000000146 -0.000000544 12 6 0.000000518 -0.000000699 0.000001175 13 6 -0.000000133 0.000000299 0.000001058 14 6 -0.000000367 0.000000521 -0.000001278 15 6 0.000000491 -0.000000641 -0.000001075 16 6 0.000000178 -0.000000415 0.000001539 17 6 -0.000000918 0.000001119 0.000001377 18 6 0.000000408 -0.000000737 -0.000001915 19 6 0.000000064 -0.000000170 0.000001838 20 6 -0.000001031 0.000001313 0.000002064 21 6 0.000000608 -0.000000918 0.000003165 22 6 0.000001193 -0.000001571 -0.000001857 23 6 -0.000000428 0.000000730 0.000002085 24 6 0.000000266 -0.000000286 -0.000002196 25 6 -0.000000372 0.000000200 0.000003849 26 6 0.000000731 -0.000000756 -0.000002788 27 6 -0.000000378 0.000000627 -0.000002022 28 6 0.000000304 -0.000000366 -0.000003172 29 6 -0.000000555 0.000000967 -0.000002130 30 6 -0.000000261 0.000000521 -0.000002854 31 6 -0.000000789 0.000000827 -0.000003038 32 1 0.000000531 -0.000000734 -0.000000585 33 1 0.000000542 -0.000000797 0.000000885 34 1 0.000000921 -0.000001383 0.000001114 35 1 -0.000000732 0.000001078 -0.000001317 36 1 -0.000000595 0.000000840 -0.000000891 37 1 -0.000000225 0.000000368 -0.000002078 38 1 -0.000000591 0.000000828 0.000001317 39 1 -0.000001136 0.000001606 0.000001361 40 1 0.000000458 -0.000000684 0.000002010 41 1 -0.000001455 0.000001996 0.000002296 42 1 0.000000993 -0.000001514 0.000003136 43 1 0.000001573 -0.000002093 -0.000002206 44 1 -0.000000563 0.000000689 0.000004241 45 1 0.000001053 -0.000001450 -0.000003041 46 1 -0.000000639 0.000000943 -0.000001424 47 1 0.000000562 -0.000000750 -0.000003590 48 1 -0.000001158 0.000001653 -0.000001979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004241 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000036 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 40 DE= 1.36D-11 DEPred=-1.29D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00108 0.00255 0.00336 0.00369 0.00624 Eigenvalues --- 0.00705 0.01024 0.01223 0.01441 0.01536 Eigenvalues --- 0.01815 0.01898 0.01914 0.02046 0.02060 Eigenvalues --- 0.02122 0.02129 0.02162 0.02168 0.02172 Eigenvalues --- 0.02183 0.02197 0.02206 0.02209 0.02222 Eigenvalues --- 0.02244 0.02250 0.02257 0.02269 0.02426 Eigenvalues --- 0.02482 0.02511 0.02772 0.03229 0.04060 Eigenvalues --- 0.04908 0.05125 0.05398 0.05611 0.05645 Eigenvalues --- 0.05680 0.05909 0.06287 0.06699 0.06833 Eigenvalues --- 0.07891 0.08490 0.08613 0.09160 0.12718 Eigenvalues --- 0.13910 0.15225 0.15631 0.15956 0.15995 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16013 Eigenvalues --- 0.16070 0.16115 0.16222 0.16331 0.17248 Eigenvalues --- 0.17752 0.19765 0.20569 0.21747 0.22113 Eigenvalues --- 0.22543 0.22759 0.23111 0.23936 0.24145 Eigenvalues --- 0.24483 0.24635 0.24956 0.25004 0.25082 Eigenvalues --- 0.25322 0.25738 0.25837 0.26549 0.27415 Eigenvalues --- 0.28033 0.28736 0.30418 0.31792 0.32092 Eigenvalues --- 0.33058 0.33696 0.34266 0.34443 0.34453 Eigenvalues --- 0.34575 0.34675 0.34911 0.35226 0.35344 Eigenvalues --- 0.35360 0.35415 0.35471 0.35544 0.35556 Eigenvalues --- 0.35634 0.35907 0.35958 0.36187 0.36262 Eigenvalues --- 0.37186 0.40632 0.41656 0.42337 0.42576 Eigenvalues --- 0.43161 0.44576 0.44863 0.45468 0.46253 Eigenvalues --- 0.46551 0.46725 0.47317 0.47445 0.47655 Eigenvalues --- 0.48989 0.49228 0.49698 0.49897 0.52117 Eigenvalues --- 0.52998 0.53752 0.55468 0.56370 0.61404 Eigenvalues --- 0.63702 0.67244 1.25998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.83449905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.55021 0.44979 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 -0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 -0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 0.00000 2.45205 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 -0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 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D80 -3.13630 0.00000 0.00000 -0.00000 -0.00000 -3.13630 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13572 0.00000 0.00000 0.00000 0.00000 3.13572 D84 -0.00595 -0.00000 0.00000 -0.00000 0.00000 -0.00595 D85 0.00295 -0.00000 -0.00000 0.00000 0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13052 -0.00000 -0.00000 0.00000 -0.00000 3.13052 D88 0.00113 -0.00000 -0.00000 0.00000 0.00000 0.00113 D89 -2.96781 0.00000 0.00001 0.00000 0.00001 -2.96781 D90 0.17581 0.00000 0.00001 0.00000 0.00001 0.17582 D91 0.18833 0.00000 0.00001 0.00000 0.00001 0.18834 D92 -2.95123 0.00000 0.00001 0.00000 0.00001 -2.95122 D93 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 -0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 -0.00000 0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 -0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 -0.00000 0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 0.00000 -0.00000 0.00000 -3.13173 D102 0.02243 0.00000 0.00000 0.00000 0.00000 0.02244 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 -0.00000 0.00000 -0.00000 3.13345 D106 -0.00451 -0.00000 -0.00000 0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 -0.00000 0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 -0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 -0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 0.00000 -0.00000 -0.00000 -0.00000 3.12494 D112 -0.01042 -0.00000 -0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 -0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 -0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 -0.00000 0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 -0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 -0.00000 0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.226866D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632896 2.627161 2 9 0 -3.562648 -1.018323 1.751361 3 9 0 -6.953608 -0.906262 -1.480912 4 8 0 -0.769907 0.275732 -1.203476 5 7 0 -2.138957 1.986191 0.764100 6 7 0 1.556369 -1.068363 0.257615 7 7 0 -1.855397 2.696727 -0.349225 8 7 0 -3.726581 3.486144 0.631575 9 7 0 8.613736 0.927716 -1.745979 10 6 0 -1.497856 -0.216101 -0.101694 11 6 0 -0.873056 -1.582469 0.305142 12 6 0 -1.381979 0.793746 1.068195 13 6 0 -2.971751 -0.418644 -0.466332 14 6 0 -0.802264 -2.536171 -0.888784 15 6 0 0.489351 -1.405863 0.914312 16 6 0 -3.934342 -0.803539 0.467690 17 6 0 -3.417775 -0.208096 -1.772176 18 6 0 2.655961 -0.964140 1.077936 19 6 0 -5.274486 -0.974063 0.158745 20 6 0 -4.752324 -0.368030 -2.134231 21 6 0 -3.261106 2.458873 1.325358 22 6 0 2.411910 -1.233563 2.402324 23 6 0 -5.660333 -0.748622 -1.156088 24 6 0 3.943107 -0.572113 0.491567 25 6 0 -2.836284 3.584669 -0.383283 26 6 0 5.139614 -0.644994 1.221768 27 6 0 3.982992 -0.109344 -0.832971 28 6 0 6.342533 -0.258793 0.652491 29 6 0 5.180526 0.278015 -1.414099 30 6 0 6.367946 0.206249 -0.671341 31 6 0 7.605684 0.603706 -1.263628 32 1 0 -1.531015 -2.008842 1.069240 33 1 0 -0.331491 1.063790 1.198756 34 1 0 -1.765605 0.383486 2.000926 35 1 0 -0.133804 -2.135175 -1.652089 36 1 0 -1.794014 -2.674801 -1.327288 37 1 0 -0.424441 -3.511189 -0.570305 38 1 0 -0.985483 1.225375 -1.277933 39 1 0 -2.686368 0.083347 -2.517769 40 1 0 -5.988713 -1.269680 0.918506 41 1 0 -5.088761 -0.202633 -3.151987 42 1 0 -3.687220 2.035993 2.224058 43 1 0 3.095208 -1.209203 3.239884 44 1 0 -2.900746 4.328111 -1.165694 45 1 0 5.137237 -1.017347 2.241173 46 1 0 3.057550 -0.056054 -1.396288 47 1 0 7.264155 -0.319506 1.222270 48 1 0 5.204195 0.637770 -2.437806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771110 4.686017 0.000000 4 O 4.545644 4.266736 6.301764 0.000000 5 N 4.998339 3.468239 6.048737 2.944710 0.000000 6 N 2.562172 5.332739 8.687258 3.058257 4.821022 7 N 5.869790 4.596603 6.344604 2.787338 1.350837 8 N 7.094564 4.644460 5.845470 4.734562 2.188144 9 N 9.345233 12.817284 15.677242 9.421897 11.092396 10 C 3.815780 2.888034 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373410 2.395721 3.814247 12 C 3.593733 2.916440 6.358539 2.409036 1.444788 13 C 4.998379 2.372116 4.137913 2.423563 2.826789 14 C 3.952745 4.110225 6.391107 2.829643 4.997052 15 C 1.749184 4.155663 7.834816 2.983039 4.293786 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233249 3.618393 3.615851 2.751130 3.589285 18 C 2.536737 6.255200 9.944589 4.298685 5.638633 19 C 6.554720 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557671 21 C 5.883991 3.516148 5.730083 4.167395 1.340768 22 C 1.712529 6.013770 10.143943 5.040211 5.810420 23 C 7.505945 3.595314 1.342728 4.996781 4.854525 24 C 3.975737 7.623813 11.078841 5.079814 6.603839 25 C 7.016569 5.125607 6.190768 3.986439 2.087555 26 C 4.702764 8.726351 12.394302 6.453834 7.753075 27 C 4.966845 8.027558 10.984722 4.782845 6.664845 28 C 6.077139 9.994848 13.481764 7.370016 8.774284 29 C 6.285552 9.388489 12.191972 5.954160 7.825423 30 C 6.759512 10.294938 13.392418 7.157998 8.808863 31 C 8.184060 11.681300 14.638995 8.382225 10.048928 32 H 2.797433 2.360921 6.092903 3.311163 4.052529 33 H 3.241577 3.883419 7.410409 2.565923 2.075255 34 H 3.293317 2.292752 6.379813 3.357263 2.058590 35 H 4.400732 4.958608 6.931756 2.533447 5.181144 36 H 4.822408 3.917916 5.456440 3.125663 5.120326 37 H 3.893460 4.631723 7.088361 3.855000 5.911124 38 H 5.145154 4.566463 6.340630 0.976646 2.465612 39 H 6.426968 4.495221 4.501525 2.331781 3.832902 40 H 6.972903 2.577328 2.611570 5.841835 5.044320 41 H 8.347078 5.199730 2.601008 4.762145 5.369174 42 H 5.780775 3.093187 5.749170 4.832931 2.128633 43 H 2.449399 6.824894 11.106591 6.073515 6.613359 44 H 7.958258 6.126310 6.627497 4.578610 3.128740 45 H 4.435313 8.713662 12.651276 6.959311 8.009118 46 H 4.893348 7.393285 10.047551 3.846646 5.986795 47 H 6.780769 10.862225 14.484344 8.413364 9.692505 48 H 7.109454 9.856434 12.292756 6.111018 8.123565 6 7 8 9 10 6 N 0.000000 7 N 5.117060 0.000000 8 N 6.985194 2.255322 0.000000 9 N 7.602970 10.709018 12.825044 0.000000 10 C 3.191198 2.945110 4.383094 10.308068 0.000000 11 C 2.483680 4.438999 5.825804 10.025335 1.556552 12 C 3.571887 2.419616 3.596777 10.385174 1.549792 13 C 4.631425 3.311419 4.125837 11.733443 1.531781 14 C 3.005302 5.365020 6.865231 10.069476 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501106 4.152256 4.297837 12.858920 2.570165 17 C 5.440792 3.592188 4.418233 12.085033 2.544930 18 C 1.375824 5.982566 7.793658 6.859205 4.382383 19 C 6.832221 5.042113 4.744789 14.146641 3.860735 20 C 6.783141 4.579429 4.853502 13.434331 3.840033 21 C 6.065438 2.199277 1.324117 12.360802 3.507280 22 C 2.314956 6.420912 7.943064 7.768023 4.753063 23 C 7.360814 5.196056 4.986820 14.384267 4.326840 24 C 2.448983 6.709314 8.678316 5.391741 5.484777 25 C 6.430930 1.323533 1.353615 11.832975 4.039373 26 C 3.734766 7.909823 9.799186 4.832231 6.781703 27 C 2.828002 6.495755 8.631914 4.832480 5.530448 28 C 4.870184 8.771807 10.743000 3.509818 7.876694 29 C 4.212111 7.515873 9.685733 3.509869 6.824027 30 C 5.063484 8.598233 10.693679 2.592091 7.897703 31 C 6.457880 9.732878 11.845694 1.163535 9.213935 32 H 3.327938 4.925408 5.933543 10.929995 2.141520 33 H 2.999306 2.717540 4.209054 9.418442 2.165571 34 H 4.022749 3.298841 3.917529 11.048357 2.202771 35 H 2.764370 5.292317 7.051410 9.268742 2.819079 36 H 4.039508 5.460192 6.747533 11.021555 2.763150 37 H 3.252147 6.374538 7.830154 10.137787 3.497060 38 H 3.752353 1.945284 4.033723 9.615231 1.929745 39 H 5.199039 3.496120 4.751782 11.357860 2.709179 40 H 7.576646 5.867182 5.274223 15.005317 4.724260 41 H 7.518818 5.168791 5.456917 13.820744 4.711589 42 H 6.403058 3.227062 2.154179 12.973164 3.908243 43 H 3.358837 7.255789 8.682532 7.738178 5.766162 44 H 7.142381 2.102567 2.149672 12.020096 4.873402 45 H 4.093864 8.330753 10.071718 5.636195 7.082053 46 H 2.452287 5.728106 7.917312 5.653432 4.738492 47 H 5.836965 9.733113 11.645951 3.491050 8.862076 48 H 4.845908 7.644561 9.863726 3.491083 7.148706 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060892 0.000000 15 C 1.502808 2.892030 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827786 4.486795 17 C 3.560864 3.635362 1.395886 3.611262 4.890553 18 C 3.665174 4.404000 5.861183 4.277685 2.217225 19 C 4.445692 4.370796 2.449857 4.851625 5.829164 20 C 4.740688 4.792127 2.440265 4.674928 6.151900 21 C 4.803756 2.523866 3.402055 5.991560 5.401025 22 C 3.912916 4.503719 6.154436 4.781119 2.437232 23 C 5.074300 5.062672 2.795197 5.183399 6.522051 24 C 4.924530 5.527622 6.982577 5.318029 3.578027 25 C 5.570234 3.465695 4.006465 6.469734 6.135879 26 C 6.153963 6.680174 8.288254 6.583076 4.722117 27 C 5.200634 5.763065 6.971265 5.365750 4.115760 28 C 7.344215 7.806967 9.382601 7.655723 5.970264 29 C 6.562244 7.035214 8.236699 6.632449 5.501279 30 C 7.522309 7.964451 9.362823 7.679847 6.298498 31 C 8.895472 9.287173 10.656594 8.982924 7.708695 32 H 1.094783 2.806548 2.638642 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187979 2.617991 34 H 2.745415 1.088793 2.861042 4.219342 3.076902 35 H 2.163962 4.187656 3.522278 1.090995 2.739824 36 H 2.169374 4.235437 2.686737 1.093193 3.442199 37 H 2.165092 4.704681 4.007921 1.093087 2.733405 38 H 3.225330 2.418228 2.703101 3.786058 3.728872 39 H 3.745914 3.881396 2.131158 3.614598 4.907354 40 H 5.161782 5.049964 3.426966 5.636448 6.479497 41 H 5.623865 5.704641 3.426534 5.379734 7.006988 42 H 4.969409 2.862400 3.711514 6.238385 5.568263 43 H 4.949662 5.364069 7.153251 5.830697 3.498206 44 H 6.419489 4.448443 4.798523 7.183221 6.978369 45 H 6.339653 6.867031 8.569989 6.883395 4.849159 46 H 4.546919 5.148325 6.111363 4.615919 3.708976 47 H 8.285553 8.718870 10.374727 8.627703 6.868258 48 H 7.027532 7.462845 8.476368 6.967849 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620444 6.751667 0.000000 19 C 1.385825 2.786133 7.983545 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439793 4.090475 6.840316 4.147256 4.709975 22 C 6.648507 7.243153 1.373373 8.011347 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880884 7.709710 1.467739 9.232353 9.085537 25 C 4.602854 4.080714 7.279532 5.198140 4.728727 26 C 9.106615 9.076535 2.508201 10.473384 10.449396 27 C 8.053434 7.460778 2.478558 9.350515 8.835493 28 C 10.292961 10.057097 3.777476 11.649486 11.440000 29 C 9.369723 8.619473 3.758539 10.646540 9.979853 30 C 10.414135 9.856158 4.267155 11.731513 11.230772 31 C 11.753723 11.065003 5.695684 13.054167 12.426688 32 H 2.755104 3.856967 4.315350 3.989153 4.830251 33 H 4.123338 4.468701 3.612750 5.446804 5.718626 34 H 2.909169 4.161242 4.713624 4.189131 5.156044 35 H 4.550913 3.809530 4.075186 5.572603 4.968499 36 H 3.362228 2.986497 5.339825 4.149035 3.837180 37 H 4.552824 4.616814 4.323544 5.521907 5.572781 38 H 3.982394 2.866210 4.858416 5.029624 4.178669 39 H 3.355141 1.084345 6.524324 3.870426 2.149189 40 H 2.154289 3.869942 8.651541 1.083857 3.414797 41 H 3.846535 2.167049 8.857361 3.404489 1.084607 42 H 3.347961 4.591124 7.109876 3.980624 5.090035 43 H 7.567311 8.279004 2.219688 8.921910 9.548426 44 H 5.483621 4.605682 7.994922 5.958341 5.140053 45 H 9.245783 9.484202 2.740927 10.618020 10.833706 46 H 7.274593 6.488008 2.666022 8.525473 7.850861 47 H 11.234323 11.094266 4.655302 12.600676 12.476546 48 H 9.697017 8.688897 4.628180 10.915257 10.011796 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711888 8.835077 0.000000 24 C 7.860202 2.536350 9.745357 0.000000 25 C 2.089819 7.649739 5.229713 8.000271 0.000000 26 C 8.956384 3.029932 11.059104 1.403614 9.169579 27 C 7.983175 3.768196 9.669891 1.403619 7.768557 28 C 10.003416 4.411562 12.148238 2.425141 10.004784 29 C 9.139033 4.951281 10.892419 2.426003 8.733028 30 C 10.088596 5.212551 12.075854 2.799651 9.808902 31 C 11.323940 6.617404 13.335200 4.228207 10.894762 32 H 4.797842 4.233773 4.857109 5.688928 5.924603 33 H 3.247296 3.775269 6.101368 4.631250 3.889945 34 H 2.645779 4.497510 5.139778 5.981699 4.132600 35 H 6.304798 4.871533 5.719359 4.864116 6.452122 36 H 5.961837 5.803186 4.322951 6.375271 6.415485 37 H 6.876180 4.697765 5.948906 5.370402 7.496878 38 H 3.671118 5.579691 5.075996 5.536523 3.129239 39 H 4.554456 7.206526 3.375028 7.309971 4.103384 40 H 4.637615 8.530738 2.164087 9.965436 5.932721 41 H 5.520014 9.390061 2.146722 9.746108 5.204136 42 H 1.080769 6.922512 4.803399 8.247765 3.149717 43 H 7.584386 1.081201 9.807966 2.945854 8.443408 44 H 3.135163 8.478636 5.778290 8.578871 1.081215 45 H 9.135370 2.738635 11.322593 2.164555 9.573054 46 H 7.325137 4.028998 8.748648 2.148144 7.001309 47 H 10.886282 5.076643 13.148502 3.409853 10.947111 48 H 9.441353 5.892843 11.027369 3.411068 8.806508 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717231 2.451728 2.451551 1.428556 32 H 6.810333 6.134392 8.076454 7.512754 8.386288 33 H 5.731793 4.911102 6.825703 6.150348 7.008216 34 H 7.024735 6.428080 8.244555 7.740946 8.563123 35 H 6.187780 4.660789 7.125647 5.841424 6.979748 36 H 7.661135 6.340324 8.715504 7.574356 8.680340 37 H 6.510400 5.573779 7.606921 6.818044 7.743777 38 H 6.874852 5.163836 7.721988 6.239848 7.448455 39 H 8.704057 6.881572 9.575420 7.946321 9.241483 40 H 11.149971 10.190630 12.375471 11.514700 12.545637 41 H 11.133061 9.363932 12.047891 10.426386 11.729318 42 H 9.279292 8.531122 10.408256 9.744926 10.622507 43 H 2.927579 4.311148 4.259460 5.312243 5.292636 44 H 9.750852 8.196801 10.477770 9.042783 10.155923 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323085 3.301015 0.000000 34 H 9.926069 2.578043 1.778475 0.000000 35 H 8.219005 3.061664 4.289496 4.727678 0.000000 36 H 9.955248 2.501203 4.743094 4.520059 1.775665 37 H 9.049639 2.483880 4.905981 4.855764 1.774301 38 H 8.613641 4.033235 2.566672 3.473944 3.486925 39 H 10.381232 4.310305 4.507691 4.621308 3.490963 40 H 13.895284 4.521079 6.125993 4.662535 6.452673 41 H 12.859432 5.808502 6.569963 6.159498 5.525939 42 H 11.905674 4.726893 3.641063 2.544243 6.711924 43 H 6.626662 5.172336 4.590747 5.263000 5.934251 44 H 11.147458 6.857701 4.779904 5.184215 7.047454 45 H 4.583085 6.842666 5.943462 7.047643 6.647624 46 H 4.597652 5.563015 4.412924 5.915833 3.817449 47 H 2.673696 8.957248 7.720614 9.090493 8.141768 48 H 2.673388 8.041578 6.637009 8.267110 6.066367 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983407 4.821882 0.000000 39 H 3.133835 4.672218 2.394667 0.000000 40 H 4.961195 6.180780 6.006826 4.954205 0.000000 41 H 4.505164 6.274353 4.731614 2.501101 4.303187 42 H 6.195795 7.016083 4.496713 5.224888 4.234243 43 H 6.849199 5.674910 6.556666 8.261227 9.376037 44 H 7.091667 8.242645 3.647985 4.460054 6.724187 45 H 7.970151 6.712371 7.409562 9.223224 11.207135 46 H 5.513644 4.974382 4.242898 5.854037 9.416264 47 H 9.700416 8.515555 8.757522 10.637814 13.290357 48 H 7.821848 7.237608 6.324769 7.910421 11.839949 41 42 43 44 45 41 H 0.000000 42 H 5.989793 0.000000 43 H 10.432954 7.587129 0.000000 44 H 5.409289 4.166864 9.274826 0.000000 45 H 11.589692 9.337785 2.281253 10.236690 0.000000 46 H 8.334647 7.935709 4.777578 7.401038 4.298872 47 H 13.105048 11.246535 4.716189 11.429256 2.459456 48 H 10.351873 10.136334 6.332084 8.995941 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1767780448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1225191555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 2826 2635. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001159 -0.000001745 -0.000001465 2 9 0.000000856 -0.000001214 0.000001062 3 9 -0.000000571 0.000000887 0.000002728 4 8 -0.000000586 0.000000728 0.000000538 5 7 0.000000642 -0.000000653 0.000002206 6 7 -0.000000008 -0.000000233 -0.000001289 7 7 -0.000000237 0.000000311 0.000002602 8 7 0.000000373 -0.000000341 0.000003830 9 7 -0.000000803 0.000001231 -0.000003400 10 6 0.000000166 0.000000032 0.000000606 11 6 0.000000295 -0.000000222 -0.000000474 12 6 0.000000508 -0.000000749 0.000001189 13 6 -0.000000016 0.000000319 0.000001110 14 6 -0.000000363 0.000000547 -0.000001265 15 6 0.000000534 -0.000000554 -0.000001201 16 6 0.000000090 -0.000000448 0.000001608 17 6 -0.000001054 0.000001136 0.000001196 18 6 0.000000450 -0.000000686 -0.000001962 19 6 -0.000000013 -0.000000171 0.000001753 20 6 -0.000001040 0.000001300 0.000002144 21 6 0.000000384 -0.000000819 0.000003226 22 6 0.000001206 -0.000001562 -0.000001866 23 6 -0.000000466 0.000000733 0.000002031 24 6 0.000000226 -0.000000291 -0.000002194 25 6 -0.000000321 0.000000109 0.000003910 26 6 0.000000725 -0.000000743 -0.000002779 27 6 -0.000000370 0.000000607 -0.000002006 28 6 0.000000329 -0.000000344 -0.000003185 29 6 -0.000000584 0.000000958 -0.000002161 30 6 -0.000000291 0.000000490 -0.000002801 31 6 -0.000000713 0.000000858 -0.000003079 32 1 0.000000505 -0.000000734 -0.000000599 33 1 0.000000535 -0.000000794 0.000000877 34 1 0.000000912 -0.000001376 0.000001142 35 1 -0.000000737 0.000001075 -0.000001322 36 1 -0.000000616 0.000000836 -0.000000904 37 1 -0.000000229 0.000000372 -0.000002082 38 1 -0.000000612 0.000000838 0.000001321 39 1 -0.000001126 0.000001612 0.000001368 40 1 0.000000468 -0.000000687 0.000002012 41 1 -0.000001433 0.000001997 0.000002324 42 1 0.000000991 -0.000001571 0.000003187 43 1 0.000001582 -0.000002106 -0.000002171 44 1 -0.000000561 0.000000676 0.000004259 45 1 0.000001050 -0.000001432 -0.000003027 46 1 -0.000000643 0.000000925 -0.000001426 47 1 0.000000554 -0.000000733 -0.000003589 48 1 -0.000001146 0.000001631 -0.000001984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004259 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000048 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 41 DE= -3.96D-11 DEPred=-4.23D-12 R= 9.36D+00 Trust test= 9.36D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00092 0.00230 0.00352 0.00376 0.00644 Eigenvalues --- 0.00701 0.01030 0.01263 0.01438 0.01536 Eigenvalues --- 0.01814 0.01901 0.01922 0.02046 0.02061 Eigenvalues --- 0.02122 0.02129 0.02166 0.02168 0.02173 Eigenvalues --- 0.02183 0.02197 0.02206 0.02211 0.02223 Eigenvalues --- 0.02244 0.02251 0.02257 0.02269 0.02422 Eigenvalues --- 0.02480 0.02511 0.02772 0.03224 0.04045 Eigenvalues --- 0.04887 0.05099 0.05410 0.05620 0.05645 Eigenvalues --- 0.05679 0.05917 0.06293 0.06704 0.06828 Eigenvalues --- 0.07877 0.08517 0.08630 0.09174 0.12773 Eigenvalues --- 0.14418 0.15269 0.15635 0.15960 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16014 Eigenvalues --- 0.16080 0.16115 0.16274 0.16339 0.17256 Eigenvalues --- 0.17840 0.19722 0.20599 0.21916 0.22110 Eigenvalues --- 0.22606 0.22762 0.23163 0.23934 0.24154 Eigenvalues --- 0.24515 0.24656 0.24958 0.25005 0.25088 Eigenvalues --- 0.25291 0.25791 0.25878 0.26550 0.27440 Eigenvalues --- 0.28014 0.28735 0.30429 0.31905 0.32167 Eigenvalues --- 0.33134 0.33735 0.34286 0.34454 0.34458 Eigenvalues --- 0.34606 0.34674 0.34911 0.35257 0.35344 Eigenvalues --- 0.35361 0.35430 0.35476 0.35550 0.35566 Eigenvalues --- 0.35643 0.35911 0.36014 0.36229 0.36274 Eigenvalues --- 0.37163 0.40976 0.41706 0.42336 0.42676 Eigenvalues --- 0.43183 0.44648 0.44838 0.45485 0.46206 Eigenvalues --- 0.46546 0.46860 0.47377 0.47459 0.47719 Eigenvalues --- 0.49091 0.49459 0.49710 0.50969 0.52134 Eigenvalues --- 0.52991 0.53808 0.55543 0.56451 0.61615 Eigenvalues --- 0.63732 0.67630 1.26028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.57542092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69634 0.30366 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 -0.00000 0.00000 0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 -0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 -0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53369 R10 2.45205 -0.00000 -0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 0.00000 -0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 -0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 -0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 -0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 -0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 -0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 -0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 -0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 -0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 -0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 -0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 -0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 -0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 -0.00000 0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 -0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 -0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 -0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 0.00000 -0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 -0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 -0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 -0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 -0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 -0.00000 -0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 0.00000 -0.00000 0.00000 0.00000 1.88252 A24 1.89988 0.00000 -0.00000 0.00000 0.00000 1.89988 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 -0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 -0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 -0.00000 0.00000 1.92332 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 -0.00000 -0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 -0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 -0.00000 0.00000 0.00000 1.89371 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.381083D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632896 2.627162 2 9 0 -3.562649 -1.018325 1.751360 3 9 0 -6.953606 -0.906261 -1.480916 4 8 0 -0.769906 0.275733 -1.203473 5 7 0 -2.138957 1.986190 0.764102 6 7 0 1.556368 -1.068364 0.257616 7 7 0 -1.855396 2.696727 -0.349222 8 7 0 -3.726582 3.486143 0.631575 9 7 0 8.613734 0.927716 -1.745982 10 6 0 -1.497855 -0.216101 -0.101692 11 6 0 -0.873056 -1.582469 0.305144 12 6 0 -1.381980 0.793745 1.068197 13 6 0 -2.971750 -0.418644 -0.466331 14 6 0 -0.802264 -2.536171 -0.888783 15 6 0 0.489351 -1.405863 0.914313 16 6 0 -3.934342 -0.803540 0.467690 17 6 0 -3.417774 -0.208094 -1.772176 18 6 0 2.655961 -0.964141 1.077936 19 6 0 -5.274486 -0.974064 0.158743 20 6 0 -4.752322 -0.368028 -2.134233 21 6 0 -3.261108 2.458872 1.325358 22 6 0 2.411911 -1.233563 2.402324 23 6 0 -5.660332 -0.748621 -1.156090 24 6 0 3.943107 -0.572114 0.491567 25 6 0 -2.836283 3.584669 -0.383282 26 6 0 5.139613 -0.644991 1.221768 27 6 0 3.982991 -0.109348 -0.832973 28 6 0 6.342532 -0.258790 0.652491 29 6 0 5.180526 0.278012 -1.414101 30 6 0 6.367945 0.206249 -0.671343 31 6 0 7.605682 0.603706 -1.263630 32 1 0 -1.531015 -2.008842 1.069241 33 1 0 -0.331492 1.063789 1.198760 34 1 0 -1.765608 0.383485 2.000927 35 1 0 -0.133805 -2.135175 -1.652088 36 1 0 -1.794014 -2.674801 -1.327287 37 1 0 -0.424442 -3.511189 -0.570304 38 1 0 -0.985482 1.225376 -1.277930 39 1 0 -2.686366 0.083350 -2.517768 40 1 0 -5.988714 -1.269682 0.918502 41 1 0 -5.088758 -0.202629 -3.151988 42 1 0 -3.687223 2.035992 2.224057 43 1 0 3.095209 -1.209203 3.239884 44 1 0 -2.900743 4.328111 -1.165692 45 1 0 5.137237 -1.017340 2.241174 46 1 0 3.057550 -0.056061 -1.396290 47 1 0 7.264154 -0.319499 1.222270 48 1 0 5.204194 0.637763 -2.437809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454877 0.000000 3 F 8.771111 4.686017 0.000000 4 O 4.545643 4.266737 6.301764 0.000000 5 N 4.998339 3.468241 6.048737 2.944710 0.000000 6 N 2.562171 5.332740 8.687257 3.058256 4.821023 7 N 5.869789 4.596605 6.344604 2.787337 1.350837 8 N 7.094565 4.644463 5.845470 4.734561 2.188144 9 N 9.345232 12.817285 15.677239 9.421895 11.092396 10 C 3.815779 2.888034 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373410 2.395721 3.814247 12 C 3.593734 2.916441 6.358538 2.409036 1.444788 13 C 4.998380 2.372116 4.137913 2.423563 2.826789 14 C 3.952745 4.110223 6.391106 2.829643 4.997052 15 C 1.749184 4.155664 7.834816 2.983038 4.293786 16 C 5.235005 1.353551 3.594936 3.737817 3.330745 17 C 6.233250 3.618394 3.615851 2.751130 3.589284 18 C 2.536737 6.255202 9.944589 4.298683 5.638633 19 C 6.554722 2.338541 2.347876 4.869175 4.354435 20 C 7.394373 4.115342 2.358425 4.140094 4.557670 21 C 5.883992 3.516150 5.730082 4.167394 1.340768 22 C 1.712529 6.013772 10.143944 5.040209 5.810421 23 C 7.505946 3.595314 1.342728 4.996781 4.854525 24 C 3.975737 7.623815 11.078839 5.079812 6.603839 25 C 7.016569 5.125609 6.190768 3.986438 2.087555 26 C 4.702765 8.726352 12.394302 6.453831 7.753074 27 C 4.966845 8.027559 10.984719 4.782843 6.664847 28 C 6.077140 9.994850 13.481763 7.370013 8.774283 29 C 6.285552 9.388490 12.191969 5.954158 7.825424 30 C 6.759512 10.294939 13.392416 7.157996 8.808863 31 C 8.184060 11.681300 14.638992 8.382223 10.048928 32 H 2.797434 2.360921 6.092904 3.311163 4.052529 33 H 3.241576 3.883419 7.410408 2.565924 2.075255 34 H 3.293319 2.292753 6.379812 3.357263 2.058590 35 H 4.400732 4.958607 6.931754 2.533447 5.181144 36 H 4.822408 3.917914 5.456439 3.125664 5.120325 37 H 3.893461 4.631721 7.088360 3.855000 5.911124 38 H 5.145152 4.566463 6.340630 0.976646 2.465611 39 H 6.426968 4.495221 4.501525 2.331781 3.832900 40 H 6.972905 2.577329 2.611570 5.841836 5.044321 41 H 8.347079 5.199730 2.601007 4.762145 5.369173 42 H 5.780778 3.093189 5.749168 4.832930 2.128633 43 H 2.449399 6.824896 11.106593 6.073513 6.613360 44 H 7.958257 6.126312 6.627497 4.578609 3.128740 45 H 4.435313 8.713664 12.651276 6.959308 8.009116 46 H 4.893349 7.393287 10.047549 3.846645 5.986799 47 H 6.780769 10.862226 14.484343 8.413361 9.692503 48 H 7.109455 9.856435 12.292752 6.111017 8.123568 6 7 8 9 10 6 N 0.000000 7 N 5.117060 0.000000 8 N 6.985195 2.255322 0.000000 9 N 7.602970 10.709016 12.825043 0.000000 10 C 3.191197 2.945110 4.383094 10.308067 0.000000 11 C 2.483680 4.438999 5.825805 10.025335 1.556552 12 C 3.571888 2.419616 3.596777 10.385175 1.549792 13 C 4.631425 3.311419 4.125837 11.733441 1.531781 14 C 3.005301 5.365020 6.865231 10.069475 2.546780 15 C 1.297568 4.891382 6.464191 8.861623 2.529188 16 C 5.501106 4.152257 4.297838 12.858920 2.570165 17 C 5.440791 3.592187 4.418231 12.085029 2.544930 18 C 1.375824 5.982564 7.793659 6.859205 4.382382 19 C 6.832221 5.042114 4.744789 14.146639 3.860735 20 C 6.783140 4.579428 4.853501 13.434327 3.840033 21 C 6.065439 2.199277 1.324117 12.360803 3.507280 22 C 2.314956 6.420911 7.943065 7.768023 4.753062 23 C 7.360813 5.196056 4.986820 14.384264 4.326840 24 C 2.448983 6.709313 8.678316 5.391741 5.484776 25 C 6.430929 1.323533 1.353615 11.832972 4.039373 26 C 3.734766 7.909819 9.799184 4.832231 6.781702 27 C 2.828002 6.495756 8.631916 4.832480 5.530448 28 C 4.870185 8.771803 10.742998 3.509818 7.876693 29 C 4.212111 7.515873 9.685735 3.509869 6.824026 30 C 5.063484 8.598231 10.693679 2.592090 7.897702 31 C 6.457879 9.732876 11.845693 1.163535 9.213934 32 H 3.327938 4.925408 5.933543 10.929995 2.141520 33 H 2.999308 2.717540 4.209054 9.418444 2.165571 34 H 4.022751 3.298842 3.917529 11.048360 2.202771 35 H 2.764369 5.292316 7.051410 9.268740 2.819079 36 H 4.039507 5.460192 6.747532 11.021554 2.763150 37 H 3.252146 6.374538 7.830154 10.137787 3.497059 38 H 3.752352 1.945283 4.033721 9.615228 1.929745 39 H 5.199038 3.496118 4.751780 11.357855 2.709179 40 H 7.576646 5.867184 5.274225 15.005316 4.724261 41 H 7.518816 5.168790 5.456915 13.820739 4.711589 42 H 6.403060 3.227062 2.154179 12.973166 3.908243 43 H 3.358837 7.255788 8.682533 7.738178 5.766162 44 H 7.142380 2.102566 2.149671 12.020091 4.873402 45 H 4.093864 8.330748 10.071716 5.636194 7.082052 46 H 2.452286 5.728109 7.917315 5.653431 4.738493 47 H 5.836966 9.733108 11.645948 3.491050 8.862075 48 H 4.845907 7.644563 9.863729 3.491083 7.148706 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060892 0.000000 15 C 1.502808 2.892031 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827785 4.486796 17 C 3.560864 3.635362 1.395886 3.611263 4.890553 18 C 3.665174 4.404001 5.861183 4.277684 2.217225 19 C 4.445692 4.370796 2.449857 4.851624 5.829165 20 C 4.740689 4.792126 2.440265 4.674928 6.151900 21 C 4.803756 2.523866 3.402055 5.991560 5.401026 22 C 3.912916 4.503719 6.154437 4.781119 2.437232 23 C 5.074300 5.062672 2.795197 5.183398 6.522051 24 C 4.924530 5.527624 6.982576 5.318029 3.578027 25 C 5.570234 3.465695 4.006465 6.469733 6.135879 26 C 6.153963 6.680174 8.288253 6.583077 4.722117 27 C 5.200634 5.763067 6.971264 5.365748 4.115760 28 C 7.344215 7.806967 9.382599 7.655724 5.970264 29 C 6.562244 7.035216 8.236698 6.632447 5.501278 30 C 7.522309 7.964452 9.362822 7.679847 6.298498 31 C 8.895472 9.287174 10.656592 8.982923 7.708695 32 H 1.094783 2.806548 2.638642 2.154765 2.114112 33 H 2.845088 1.092472 3.455590 4.187980 2.617991 34 H 2.745415 1.088793 2.861041 4.219342 3.076904 35 H 2.163962 4.187656 3.522277 1.090995 2.739823 36 H 2.169374 4.235437 2.686736 1.093193 3.442199 37 H 2.165092 4.704682 4.007921 1.093087 2.733405 38 H 3.225330 2.418228 2.703101 3.786058 3.728871 39 H 3.745915 3.881395 2.131158 3.614598 4.907353 40 H 5.161783 5.049964 3.426967 5.636447 6.479498 41 H 5.623865 5.704641 3.426534 5.379734 7.006988 42 H 4.969409 2.862400 3.711513 6.238384 5.568265 43 H 4.949662 5.364070 7.153252 5.830697 3.498206 44 H 6.419488 4.448443 4.798523 7.183221 6.978368 45 H 6.339653 6.867030 8.569988 6.883397 4.849160 46 H 4.546918 5.148329 6.111362 4.615915 3.708975 47 H 8.285554 8.718870 10.374726 8.627704 6.868258 48 H 7.027531 7.462848 8.476367 6.967846 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620445 6.751666 0.000000 19 C 1.385825 2.786133 7.983546 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439793 4.090473 6.840317 4.147256 4.709974 22 C 6.648509 7.243153 1.373373 8.011348 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880884 7.709708 1.467739 9.232353 9.085535 25 C 4.602855 4.080712 7.279531 5.198141 4.728726 26 C 9.106616 9.076533 2.508201 10.473384 10.449394 27 C 8.053434 7.460776 2.478558 9.350515 8.835491 28 C 10.292961 10.057095 3.777477 11.649486 11.439998 29 C 9.369723 8.619470 3.758539 10.646539 9.979850 30 C 10.414134 9.856156 4.267155 11.731512 11.230769 31 C 11.753722 11.065000 5.695684 13.054165 12.426684 32 H 2.755104 3.856968 4.315350 3.989154 4.830252 33 H 4.123338 4.468701 3.612751 5.446804 5.718626 34 H 2.909168 4.161241 4.713627 4.189130 5.156043 35 H 4.550911 3.809530 4.075186 5.572602 4.968498 36 H 3.362226 2.986497 5.339825 4.149033 3.837180 37 H 4.552823 4.616814 4.323544 5.521906 5.572781 38 H 3.982395 2.866210 4.858414 5.029624 4.178669 39 H 3.355142 1.084345 6.524322 3.870426 2.149189 40 H 2.154289 3.869942 8.651542 1.083857 3.414797 41 H 3.846536 2.167048 8.857360 3.404489 1.084607 42 H 3.347961 4.591122 7.109879 3.980624 5.090033 43 H 7.567312 8.279004 2.219688 8.921912 9.548426 44 H 5.483622 4.605681 7.994920 5.958342 5.140052 45 H 9.245783 9.484201 2.740928 10.618021 10.833705 46 H 7.274593 6.488006 2.666022 8.525472 7.850859 47 H 11.234323 11.094264 4.655302 12.600676 12.476544 48 H 9.697017 8.688894 4.628180 10.915256 10.011792 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711887 8.835078 0.000000 24 C 7.860203 2.536350 9.745356 0.000000 25 C 2.089819 7.649739 5.229713 8.000270 0.000000 26 C 8.956384 3.029932 11.059104 1.403614 9.169576 27 C 7.983178 3.768196 9.669890 1.403619 7.768558 28 C 10.003416 4.411562 12.148237 2.425141 10.004781 29 C 9.139035 4.951282 10.892417 2.426003 8.733029 30 C 10.088597 5.212551 12.075852 2.799651 9.808900 31 C 11.323941 6.617404 13.335197 4.228206 10.894759 32 H 4.797843 4.233774 4.857110 5.688929 5.924603 33 H 3.247296 3.775269 6.101368 4.631252 3.889945 34 H 2.645779 4.497513 5.139777 5.981702 4.132600 35 H 6.304798 4.871533 5.719357 4.864115 6.452122 36 H 5.961836 5.803186 4.322950 6.375271 6.415484 37 H 6.876180 4.697765 5.948906 5.370402 7.496877 38 H 3.671117 5.579689 5.075996 5.536521 3.129237 39 H 4.554454 7.206525 3.375028 7.309968 4.103382 40 H 4.637616 8.530740 2.164087 9.965437 5.932722 41 H 5.520011 9.390061 2.146721 9.746106 5.204134 42 H 1.080769 6.922515 4.803398 8.247768 3.149717 43 H 7.584389 1.081201 9.807967 2.945855 8.443408 44 H 3.135163 8.478635 5.778290 8.578868 1.081215 45 H 9.135369 2.738635 11.322593 2.164555 9.573049 46 H 7.325141 4.028999 8.748646 2.148144 7.001311 47 H 10.886281 5.076643 13.148501 3.409853 10.947107 48 H 9.441356 5.892843 11.027366 3.411068 8.806510 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810334 6.134392 8.076454 7.512754 8.386289 33 H 5.731793 4.911106 6.825703 6.150352 7.008218 34 H 7.024737 6.428084 8.244557 7.740950 8.563126 35 H 6.187781 4.660787 7.125647 5.841422 6.979747 36 H 7.661136 6.340322 8.715504 7.574354 8.680339 37 H 6.510401 5.573777 7.606922 6.818042 7.743776 38 H 6.874849 5.163836 7.721985 6.239847 7.448453 39 H 8.704054 6.881569 9.575416 7.946317 9.241479 40 H 11.149972 10.190630 12.375471 11.514699 12.545637 41 H 11.133059 9.363929 12.047888 10.426382 11.729315 42 H 9.279294 8.531126 10.408258 9.744930 10.622510 43 H 2.927579 4.311148 4.259460 5.312243 5.292636 44 H 9.750848 8.196801 10.477766 9.042782 10.155919 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323087 3.301014 0.000000 34 H 9.926072 2.578042 1.778475 0.000000 35 H 8.219004 3.061664 4.289497 4.727679 0.000000 36 H 9.955247 2.501203 4.743094 4.520059 1.775665 37 H 9.049639 2.483880 4.905982 4.855764 1.774301 38 H 8.613639 4.033235 2.566673 3.473943 3.486925 39 H 10.381228 4.310306 4.507690 4.621308 3.490963 40 H 13.895283 4.521079 6.125993 4.662535 6.452672 41 H 12.859428 5.808504 6.569962 6.159497 5.525938 42 H 11.905676 4.726893 3.641064 2.544243 6.711923 43 H 6.626662 5.172336 4.590747 5.263003 5.934251 44 H 11.147454 6.857701 4.779904 5.184215 7.047453 45 H 4.583085 6.842667 5.943460 7.047644 6.647625 46 H 4.597652 5.563014 4.412930 5.915837 3.817445 47 H 2.673696 8.957248 7.720614 9.090494 8.141769 48 H 2.673387 8.041578 6.637014 8.267114 6.066364 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983408 4.821882 0.000000 39 H 3.133837 4.672219 2.394667 0.000000 40 H 4.961193 6.180779 6.006826 4.954205 0.000000 41 H 4.505164 6.274353 4.731614 2.501101 4.303187 42 H 6.195794 7.016083 4.496712 5.224886 4.234243 43 H 6.849199 5.674911 6.556664 8.261226 9.376040 44 H 7.091667 8.242644 3.647984 4.460052 6.724189 45 H 7.970152 6.712374 7.409558 9.223221 11.207137 46 H 5.513640 4.974378 4.242899 5.854034 9.416264 47 H 9.700417 8.515557 8.757518 10.637810 13.290358 48 H 7.821845 7.237605 6.324768 7.910418 11.839948 41 42 43 44 45 41 H 0.000000 42 H 5.989791 0.000000 43 H 10.432954 7.587133 0.000000 44 H 5.409287 4.166864 9.274825 0.000000 45 H 11.589690 9.337785 2.281252 10.236684 0.000000 46 H 8.334644 7.935714 4.777579 7.401039 4.298872 47 H 13.105045 11.246536 4.716189 11.429250 2.459456 48 H 10.351868 10.136338 6.332085 8.995941 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1767974227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1225385321 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2266 83. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001295 -0.000001729 -0.000001372 2 9 0.000000803 -0.000001183 0.000000939 3 9 -0.000000780 0.000000870 0.000002659 4 8 -0.000000587 0.000000773 0.000000550 5 7 0.000000205 -0.000000464 0.000002401 6 7 0.000000266 -0.000000116 -0.000001478 7 7 -0.000000173 0.000000090 0.000002767 8 7 0.000000229 -0.000000469 0.000004127 9 7 -0.000000771 0.000001243 -0.000003417 10 6 -0.000000138 0.000000015 0.000000609 11 6 0.000000098 -0.000000212 -0.000000657 12 6 0.000000467 -0.000000666 0.000001200 13 6 -0.000000344 0.000000213 0.000001107 14 6 -0.000000398 0.000000549 -0.000001278 15 6 0.000000406 -0.000000649 -0.000001037 16 6 0.000000355 -0.000000334 0.000001242 17 6 -0.000000675 0.000001096 0.000001691 18 6 0.000000506 -0.000000722 -0.000001787 19 6 0.000000182 -0.000000177 0.000001941 20 6 -0.000000945 0.000001358 0.000001945 21 6 0.000000787 -0.000001075 0.000003159 22 6 0.000001143 -0.000001560 -0.000001918 23 6 -0.000000525 0.000000674 0.000002253 24 6 0.000000254 -0.000000293 -0.000002184 25 6 -0.000000207 0.000000273 0.000003622 26 6 0.000000592 -0.000000773 -0.000002790 27 6 -0.000000379 0.000000584 -0.000001920 28 6 0.000000314 -0.000000366 -0.000003154 29 6 -0.000000594 0.000000981 -0.000002189 30 6 -0.000000236 0.000000528 -0.000002869 31 6 -0.000000750 0.000000845 -0.000003057 32 1 0.000000566 -0.000000736 -0.000000584 33 1 0.000000561 -0.000000795 0.000000895 34 1 0.000000964 -0.000001338 0.000001067 35 1 -0.000000738 0.000001070 -0.000001309 36 1 -0.000000559 0.000000843 -0.000000875 37 1 -0.000000213 0.000000346 -0.000002076 38 1 -0.000000564 0.000000814 0.000001280 39 1 -0.000001184 0.000001599 0.000001340 40 1 0.000000439 -0.000000684 0.000001995 41 1 -0.000001486 0.000002004 0.000002236 42 1 0.000001049 -0.000001465 0.000003029 43 1 0.000001512 -0.000002111 -0.000002252 44 1 -0.000000589 0.000000751 0.000004198 45 1 0.000001066 -0.000001441 -0.000003056 46 1 -0.000000651 0.000000944 -0.000001440 47 1 0.000000579 -0.000000753 -0.000003573 48 1 -0.000001154 0.000001648 -0.000001981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004198 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000035 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 42 DE= -1.36D-11 DEPred=-1.38D-12 R= 9.88D+00 Trust test= 9.88D+00 RLast= 7.83D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00120 0.00241 0.00338 0.00371 0.00632 Eigenvalues --- 0.00699 0.01026 0.01231 0.01443 0.01536 Eigenvalues --- 0.01815 0.01896 0.01915 0.02046 0.02060 Eigenvalues --- 0.02122 0.02130 0.02165 0.02168 0.02172 Eigenvalues --- 0.02183 0.02197 0.02206 0.02209 0.02223 Eigenvalues --- 0.02244 0.02250 0.02257 0.02269 0.02422 Eigenvalues --- 0.02482 0.02511 0.02771 0.03227 0.04064 Eigenvalues --- 0.04902 0.05108 0.05394 0.05614 0.05646 Eigenvalues --- 0.05681 0.05916 0.06286 0.06700 0.06856 Eigenvalues --- 0.07887 0.08509 0.08614 0.09169 0.12739 Eigenvalues --- 0.14163 0.15224 0.15658 0.15956 0.15995 Eigenvalues --- 0.16000 0.16005 0.16005 0.16006 0.16014 Eigenvalues --- 0.16074 0.16116 0.16248 0.16330 0.17269 Eigenvalues --- 0.17787 0.19710 0.20575 0.21847 0.22108 Eigenvalues --- 0.22581 0.22759 0.23167 0.23966 0.24151 Eigenvalues --- 0.24494 0.24636 0.24955 0.25006 0.25090 Eigenvalues --- 0.25289 0.25746 0.25856 0.26566 0.27417 Eigenvalues --- 0.28025 0.28736 0.30448 0.31895 0.32110 Eigenvalues --- 0.33088 0.33730 0.34259 0.34445 0.34455 Eigenvalues --- 0.34596 0.34674 0.34903 0.35260 0.35344 Eigenvalues --- 0.35360 0.35418 0.35460 0.35549 0.35552 Eigenvalues --- 0.35640 0.35908 0.35992 0.36198 0.36257 Eigenvalues --- 0.37072 0.40887 0.41701 0.42341 0.42675 Eigenvalues --- 0.43178 0.44627 0.45067 0.45479 0.46177 Eigenvalues --- 0.46539 0.46783 0.47367 0.47441 0.47691 Eigenvalues --- 0.49130 0.49316 0.49663 0.50466 0.52132 Eigenvalues --- 0.52994 0.53766 0.55454 0.56414 0.61517 Eigenvalues --- 0.63646 0.67300 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.20705755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19778814D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 -0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 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0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-7.260504D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632913 2.627161 2 9 0 -3.562643 -1.018308 1.751370 3 9 0 -6.953616 -0.906259 -1.480889 4 8 0 -0.769909 0.275711 -1.203490 5 7 0 -2.138941 1.986192 0.764078 6 7 0 1.556364 -1.068367 0.257617 7 7 0 -1.855381 2.696718 -0.349253 8 7 0 -3.726554 3.486157 0.631549 9 7 0 8.613723 0.927759 -1.745960 10 6 0 -1.497855 -0.216110 -0.101700 11 6 0 -0.873059 -1.582477 0.305145 12 6 0 -1.381969 0.793746 1.068180 13 6 0 -2.971753 -0.418650 -0.466330 14 6 0 -0.802271 -2.536188 -0.888775 15 6 0 0.489348 -1.405872 0.914314 16 6 0 -3.934342 -0.803533 0.467699 17 6 0 -3.417782 -0.208111 -1.772174 18 6 0 2.655957 -0.964148 1.077937 19 6 0 -5.274487 -0.974054 0.158761 20 6 0 -4.752332 -0.368042 -2.134223 21 6 0 -3.261084 2.458888 1.325338 22 6 0 2.411909 -1.233578 2.402324 23 6 0 -5.660339 -0.748622 -1.156072 24 6 0 3.943102 -0.572113 0.491570 25 6 0 -2.836261 3.584668 -0.383314 26 6 0 5.139616 -0.645041 1.221754 27 6 0 3.982977 -0.109287 -0.832948 28 6 0 6.342533 -0.258829 0.652482 29 6 0 5.180510 0.278084 -1.414072 30 6 0 6.367937 0.206271 -0.671330 31 6 0 7.605672 0.603740 -1.263613 32 1 0 -1.531020 -2.008843 1.069246 33 1 0 -0.331479 1.063785 1.198736 34 1 0 -1.765594 0.383495 2.000915 35 1 0 -0.133809 -2.135199 -1.652082 36 1 0 -1.794021 -2.674817 -1.327278 37 1 0 -0.424452 -3.511205 -0.570289 38 1 0 -0.985479 1.225355 -1.277952 39 1 0 -2.686376 0.083323 -2.517772 40 1 0 -5.988712 -1.269662 0.918528 41 1 0 -5.088773 -0.202652 -3.151978 42 1 0 -3.687197 2.036019 2.224043 43 1 0 3.095208 -1.209218 3.239883 44 1 0 -2.900720 4.328104 -1.165730 45 1 0 5.137245 -1.017443 2.241142 46 1 0 3.057530 -0.055961 -1.396253 47 1 0 7.264161 -0.319579 1.222247 48 1 0 5.204172 0.637883 -2.437763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545655 4.266737 6.301764 0.000000 5 N 4.998352 3.468241 6.048739 2.944710 0.000000 6 N 2.562172 5.332733 8.687258 3.058256 4.821008 7 N 5.869803 4.596606 6.344608 2.787337 1.350837 8 N 7.094576 4.644467 5.845480 4.734562 2.188144 9 N 9.345231 12.817269 15.677242 9.421890 11.092356 10 C 3.815787 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395722 3.814247 12 C 3.593745 2.916441 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826791 14 C 3.952739 4.110228 6.391112 2.829641 4.997052 15 C 1.749184 4.155659 7.834815 2.983043 4.293783 16 C 5.235002 1.353550 3.594936 3.737816 3.330747 17 C 6.233252 3.618393 3.615851 2.751129 3.589286 18 C 2.536736 6.255193 9.944588 4.298688 5.638623 19 C 6.554717 2.338541 2.347876 4.869175 4.354437 20 C 7.394373 4.115342 2.358425 4.140094 4.557673 21 C 5.884002 3.516153 5.730089 4.167395 1.340768 22 C 1.712529 6.013764 10.143941 5.040220 5.810422 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623804 11.078840 5.079814 6.603819 25 C 7.016582 5.125612 6.190776 3.986439 2.087555 26 C 4.702765 8.726346 12.394304 6.453842 7.753079 27 C 4.966843 8.027540 10.984719 4.782829 6.664789 28 C 6.077139 9.994842 13.481766 7.370020 8.774279 29 C 6.285550 9.388471 12.191970 5.954145 7.825365 30 C 6.759511 10.294925 13.392418 7.157993 8.808830 31 C 8.184058 11.681285 14.638995 8.382219 10.048890 32 H 2.797431 2.360920 6.092900 3.311163 4.052530 33 H 3.241592 3.883418 7.410409 2.565925 2.075255 34 H 3.293327 2.292752 6.379812 3.357263 2.058590 35 H 4.400727 4.958612 6.931765 2.533445 5.181143 36 H 4.822403 3.917923 5.456447 3.125659 5.120327 37 H 3.893450 4.631725 7.088365 3.854999 5.911124 38 H 5.145165 4.566464 6.340633 0.976647 2.465611 39 H 6.426973 4.495221 4.501526 2.331780 3.832902 40 H 6.972898 2.577328 2.611571 5.841835 5.044322 41 H 8.347080 5.199730 2.601008 4.762144 5.369175 42 H 5.780785 3.093193 5.749175 4.832932 2.128633 43 H 2.449400 6.824888 11.106590 6.073525 6.613363 44 H 7.958271 6.126315 6.627506 4.578610 3.128740 45 H 4.435313 8.713663 12.651276 6.959325 8.009146 46 H 4.893346 7.393263 10.047548 3.846616 5.986713 47 H 6.780769 10.862222 14.484347 8.413373 9.692513 48 H 7.109452 9.856412 12.292753 6.110994 8.123486 6 7 8 9 10 6 N 0.000000 7 N 5.117047 0.000000 8 N 6.985180 2.255322 0.000000 9 N 7.602970 10.708975 12.824991 0.000000 10 C 3.191192 2.945110 4.383096 10.308057 0.000000 11 C 2.483680 4.438998 5.825807 10.025336 1.556552 12 C 3.571874 2.419616 3.596777 10.385143 1.549792 13 C 4.631423 3.311421 4.125843 11.733436 1.531781 14 C 3.005307 5.365019 6.865235 10.069491 2.546780 15 C 1.297568 4.891381 6.464189 8.861623 2.529189 16 C 5.501102 4.152259 4.297845 12.858911 2.570165 17 C 5.440793 3.592190 4.418239 12.085032 2.544930 18 C 1.375824 5.982557 7.793647 6.859204 4.382381 19 C 6.832218 5.042116 4.744798 14.146634 3.860735 20 C 6.783142 4.579432 4.853510 13.434333 3.840033 21 C 6.065424 2.199277 1.324118 12.360755 3.507282 22 C 2.314956 6.420917 7.943065 7.768020 4.753066 23 C 7.360813 5.196060 4.986830 14.384265 4.326840 24 C 2.448983 6.709295 8.678293 5.391741 5.484771 25 C 6.430916 1.323533 1.353615 11.832924 4.039375 26 C 3.734763 7.909829 9.799189 4.832231 6.781705 27 C 2.828006 6.495695 8.631851 4.832480 5.530430 28 C 4.870183 8.771803 10.742992 3.509818 7.876693 29 C 4.212114 7.515809 9.685664 3.509869 6.824010 30 C 5.063484 8.598198 10.693638 2.592090 7.897694 31 C 6.457880 9.732838 11.845646 1.163535 9.213925 32 H 3.327939 4.925409 5.933547 10.929997 2.141520 33 H 2.999288 2.717539 4.209053 9.418406 2.165571 34 H 4.022736 3.298841 3.917530 11.048327 2.202771 35 H 2.764374 5.292315 7.051413 9.268757 2.819079 36 H 4.039512 5.460191 6.747540 11.021569 2.763150 37 H 3.252156 6.374538 7.830158 10.137812 3.497060 38 H 3.752346 1.945282 4.033722 9.615210 1.929746 39 H 5.199041 3.496121 4.751786 11.357861 2.709179 40 H 7.576642 5.867186 5.274233 15.005308 4.724260 41 H 7.518820 5.168795 5.456925 13.820749 4.711589 42 H 6.403045 3.227062 2.154179 12.973118 3.908245 43 H 3.358837 7.255795 8.682534 7.738172 5.766166 44 H 7.142368 2.102567 2.149671 12.020042 4.873404 45 H 4.093858 8.330784 10.071749 5.636195 7.082062 46 H 2.452295 5.728014 7.917220 5.653431 4.738465 47 H 5.836962 9.733124 11.645959 3.491050 8.862080 48 H 4.845912 7.644473 9.863631 3.491083 7.148683 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827790 4.486793 17 C 3.560864 3.635362 1.395886 3.611265 4.890554 18 C 3.665174 4.403991 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851630 5.829162 20 C 4.740689 4.792127 2.440265 4.674932 6.151901 21 C 4.803757 2.523866 3.402060 5.991564 5.401023 22 C 3.912916 4.503720 6.154438 4.781117 2.437232 23 C 5.074300 5.062672 2.795197 5.183403 6.522050 24 C 4.924530 5.527606 6.982573 5.318035 3.578027 25 C 5.570235 3.465695 4.006470 6.469736 6.135878 26 C 6.153960 6.680177 8.288255 6.583068 4.722115 27 C 5.200638 5.763020 6.971254 5.365777 4.115762 28 C 7.344213 7.806962 9.382601 7.655720 5.970262 29 C 6.562248 7.035170 8.236689 6.632476 5.501281 30 C 7.522310 7.964425 9.362817 7.679859 6.298498 31 C 8.895473 9.287145 10.656588 8.982937 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617987 34 H 2.745414 1.088793 2.861041 4.219342 3.076898 35 H 2.163962 4.187654 3.522282 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703103 3.786057 3.728874 39 H 3.745914 3.881395 2.131157 3.614599 4.907356 40 H 5.161782 5.049964 3.426966 5.636453 6.479494 41 H 5.623865 5.704641 3.426534 5.379738 7.006990 42 H 4.969411 2.862401 3.711518 6.238389 5.568261 43 H 4.949662 5.364072 7.153253 5.830695 3.498206 44 H 6.419490 4.448443 4.798528 7.183223 6.978368 45 H 6.339646 6.867052 8.569994 6.883372 4.849154 46 H 4.546927 5.148260 6.111346 4.615964 3.708980 47 H 8.285550 8.718875 10.374730 8.627693 6.868255 48 H 7.027538 7.462786 8.476353 6.967887 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620440 6.751669 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439798 4.090479 6.840304 4.147262 4.709980 22 C 6.648505 7.243157 1.373373 8.011344 8.523836 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880878 7.709711 1.467739 9.232349 9.085538 25 C 4.602860 4.080719 7.279522 5.198148 4.728734 26 C 9.106614 9.076539 2.508201 10.473383 10.449399 27 C 8.053422 7.460774 2.478558 9.350506 8.835491 28 C 10.292959 10.057101 3.777476 11.649484 11.440004 29 C 9.369711 8.619469 3.758539 10.646531 9.979853 30 C 10.414127 9.856158 4.267154 11.731507 11.230774 31 C 11.753714 11.065002 5.695683 13.054160 12.426689 32 H 2.755101 3.856964 4.315350 3.989150 4.830248 33 H 4.123338 4.468701 3.612739 5.446804 5.718627 34 H 2.909167 4.161241 4.713613 4.189129 5.156043 35 H 4.550918 3.809536 4.075188 5.572610 4.968507 36 H 3.362234 2.986498 5.339827 4.149043 3.837184 37 H 4.552827 4.616816 4.323548 5.521911 5.572784 38 H 3.982396 2.866213 4.858415 5.029626 4.178672 39 H 3.355141 1.084345 6.524327 3.870426 2.149189 40 H 2.154289 3.869942 8.651536 1.083857 3.414797 41 H 3.846536 2.167049 8.857364 3.404489 1.084607 42 H 3.347966 4.591127 7.109864 3.980630 5.090039 43 H 7.567308 8.279008 2.219687 8.921907 9.548428 44 H 5.483627 4.605689 7.994913 5.958349 5.140061 45 H 9.245785 9.484208 2.740926 10.618021 10.833711 46 H 7.274576 6.487999 2.666023 8.525461 7.850857 47 H 11.234322 11.094272 4.655301 12.600676 12.476552 48 H 9.697001 8.688890 4.628180 10.915246 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711894 8.835076 0.000000 24 C 7.860180 2.536349 9.745356 0.000000 25 C 2.089820 7.649743 5.229721 8.000250 0.000000 26 C 8.956386 3.029934 11.059105 1.403614 9.169585 27 C 7.983116 3.768192 9.669887 1.403619 7.768493 28 C 10.003408 4.411562 12.148239 2.425141 10.004779 29 C 9.138970 4.951278 10.892415 2.426002 8.732959 30 C 10.088558 5.212549 12.075853 2.799651 9.808862 31 C 11.323896 6.617402 13.335198 4.228206 10.894715 32 H 4.797846 4.233772 4.857105 5.688929 5.924605 33 H 3.247295 3.775272 6.101368 4.631229 3.889944 34 H 2.645780 4.497509 5.139776 5.981681 4.132600 35 H 6.304800 4.871531 5.719367 4.864122 6.452123 36 H 5.961843 5.803185 4.322957 6.375276 6.415488 37 H 6.876183 4.697761 5.948909 5.370413 7.496879 38 H 3.671117 5.579698 5.075999 5.536515 3.129238 39 H 4.554459 7.206531 3.375028 7.309974 4.103388 40 H 4.637621 8.530733 2.164087 9.965430 5.932728 41 H 5.520018 9.390065 2.146722 9.746112 5.204143 42 H 1.080769 6.922510 4.803404 8.247743 3.149717 43 H 7.584387 1.081201 9.807965 2.945852 8.443413 44 H 3.135163 8.478641 5.778299 8.578850 1.081215 45 H 9.135398 2.738640 11.322595 2.164555 9.573087 46 H 7.325053 4.028994 8.748641 2.148145 7.001214 47 H 10.886289 5.076644 13.148505 3.409853 10.947122 48 H 9.441268 5.892838 11.027363 3.411068 8.806410 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810330 6.134397 8.076452 7.512758 8.386290 33 H 5.731796 4.911046 6.825697 6.150294 7.008184 34 H 7.024735 6.428039 8.244548 7.740905 8.563097 35 H 6.187771 4.660819 7.125643 5.841453 6.979760 36 H 7.661127 6.340348 8.715501 7.574380 8.680351 37 H 6.510389 5.573820 7.606918 6.818085 7.743797 38 H 6.874860 5.163802 7.721990 6.239813 7.448439 39 H 8.704064 6.881570 9.575426 7.946319 9.241485 40 H 11.149968 10.190620 12.375467 11.514689 12.545629 41 H 11.133067 9.363934 12.047897 10.426389 11.729323 42 H 9.279293 8.531067 10.408247 9.744867 10.622470 43 H 2.927582 4.311140 4.259460 5.312235 5.292631 44 H 9.750859 8.196735 10.477766 9.042710 10.155882 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323051 3.301017 0.000000 34 H 9.926041 2.578045 1.778475 0.000000 35 H 8.219019 3.061664 4.289491 4.727677 0.000000 36 H 9.955261 2.501203 4.743092 4.520061 1.775665 37 H 9.049662 2.483880 4.905979 4.855764 1.774301 38 H 8.613622 4.033235 2.566672 3.473943 3.486923 39 H 10.381234 4.310302 4.507691 4.621307 3.490968 40 H 13.895275 4.521076 6.125992 4.662534 6.452680 41 H 12.859437 5.808499 6.569964 6.159496 5.525947 42 H 11.905632 4.726898 3.641063 2.544244 6.711927 43 H 6.626657 5.172335 4.590752 5.263000 5.934249 44 H 11.147410 6.857703 4.779903 5.184215 7.047454 45 H 4.583086 6.842658 5.943489 7.047661 6.647600 46 H 4.597651 5.563023 4.412842 5.915775 3.817503 47 H 2.673696 8.957244 7.720621 9.090495 8.141756 48 H 2.673387 8.041585 6.636938 8.267056 6.066410 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983405 4.821881 0.000000 39 H 3.133833 4.672219 2.394670 0.000000 40 H 4.961204 6.180784 6.006828 4.954205 0.000000 41 H 4.505166 6.274355 4.731617 2.501101 4.303187 42 H 6.195803 7.016088 4.496713 5.224890 4.234249 43 H 6.849197 5.674906 6.556674 8.261233 9.376031 44 H 7.091670 8.242646 3.647985 4.460059 6.724195 45 H 7.970129 6.712337 7.409582 9.223232 11.207134 46 H 5.513684 4.974448 4.242839 5.854030 9.416251 47 H 9.700406 8.515540 8.757532 10.637822 13.290355 48 H 7.821883 7.237666 6.324718 7.910417 11.839936 41 42 43 44 45 41 H 0.000000 42 H 5.989796 0.000000 43 H 10.432958 7.587128 0.000000 44 H 5.409298 4.166864 9.274832 0.000000 45 H 11.589697 9.337810 2.281266 10.236724 0.000000 46 H 8.334647 7.935633 4.777570 7.400940 4.298872 47 H 13.105056 11.246540 4.716193 11.429269 2.459457 48 H 10.351875 10.136255 6.332075 8.995836 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1770815225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228226479 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3183 2893. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1870. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2809 2622. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001288 -0.000001723 -0.000001368 2 9 0.000000880 -0.000001221 0.000001117 3 9 -0.000000529 0.000000904 0.000002723 4 8 -0.000000543 0.000000744 0.000000708 5 7 0.000000330 -0.000000560 0.000002371 6 7 0.000000111 -0.000000171 -0.000001460 7 7 -0.000000100 0.000000216 0.000002588 8 7 0.000000240 -0.000000682 0.000004246 9 7 -0.000000785 0.000001237 -0.000003416 10 6 0.000000009 0.000000095 0.000000450 11 6 0.000000124 -0.000000240 -0.000000617 12 6 0.000000473 -0.000000748 0.000001210 13 6 -0.000000216 0.000000254 0.000001219 14 6 -0.000000362 0.000000581 -0.000001324 15 6 0.000000424 -0.000000614 -0.000001127 16 6 0.000000129 -0.000000327 0.000001158 17 6 -0.000000798 0.000001111 0.000001517 18 6 0.000000527 -0.000000680 -0.000001858 19 6 0.000000240 -0.000000176 0.000001954 20 6 -0.000000926 0.000001353 0.000001999 21 6 0.000000442 -0.000000750 0.000003140 22 6 0.000001133 -0.000001578 -0.000001886 23 6 -0.000000766 0.000000641 0.000002139 24 6 0.000000305 -0.000000294 -0.000002166 25 6 -0.000000162 0.000000240 0.000003663 26 6 0.000000547 -0.000000754 -0.000002769 27 6 -0.000000354 0.000000571 -0.000001985 28 6 0.000000336 -0.000000371 -0.000003077 29 6 -0.000000668 0.000000955 -0.000002211 30 6 -0.000000270 0.000000529 -0.000002888 31 6 -0.000000658 0.000000859 -0.000003073 32 1 0.000000550 -0.000000751 -0.000000581 33 1 0.000000578 -0.000000827 0.000000879 34 1 0.000000956 -0.000001332 0.000001107 35 1 -0.000000754 0.000001050 -0.000001297 36 1 -0.000000569 0.000000848 -0.000000873 37 1 -0.000000225 0.000000365 -0.000002064 38 1 -0.000000635 0.000000793 0.000001284 39 1 -0.000001173 0.000001618 0.000001328 40 1 0.000000430 -0.000000681 0.000001965 41 1 -0.000001477 0.000002003 0.000002260 42 1 0.000001082 -0.000001503 0.000003041 43 1 0.000001524 -0.000002127 -0.000002200 44 1 -0.000000571 0.000000723 0.000004216 45 1 0.000001079 -0.000001403 -0.000003060 46 1 -0.000000653 0.000000921 -0.000001419 47 1 0.000000590 -0.000000731 -0.000003582 48 1 -0.000001134 0.000001633 -0.000001982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004246 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000032 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 43 DE= 7.28D-12 DEPred=-7.26D-12 R=-1.00D+00 Trust test=-1.00D+00 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00111 0.00227 0.00353 0.00369 0.00638 Eigenvalues --- 0.00699 0.01032 0.01261 0.01439 0.01536 Eigenvalues --- 0.01814 0.01901 0.01919 0.02046 0.02061 Eigenvalues --- 0.02123 0.02129 0.02166 0.02168 0.02173 Eigenvalues --- 0.02184 0.02197 0.02206 0.02211 0.02223 Eigenvalues --- 0.02244 0.02251 0.02258 0.02269 0.02423 Eigenvalues --- 0.02485 0.02512 0.02772 0.03222 0.04067 Eigenvalues --- 0.04904 0.05143 0.05406 0.05619 0.05647 Eigenvalues --- 0.05680 0.05915 0.06281 0.06705 0.06853 Eigenvalues --- 0.07892 0.08523 0.08632 0.09177 0.12739 Eigenvalues --- 0.14483 0.15206 0.15667 0.15960 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16016 Eigenvalues --- 0.16071 0.16118 0.16270 0.16332 0.17260 Eigenvalues --- 0.17834 0.19758 0.20575 0.21882 0.22100 Eigenvalues --- 0.22600 0.22761 0.23209 0.23970 0.24168 Eigenvalues --- 0.24512 0.24663 0.24949 0.25003 0.25095 Eigenvalues --- 0.25310 0.25746 0.25875 0.26574 0.27436 Eigenvalues --- 0.28007 0.28732 0.30459 0.31910 0.32200 Eigenvalues --- 0.33093 0.33731 0.34259 0.34453 0.34459 Eigenvalues --- 0.34615 0.34679 0.34903 0.35301 0.35343 Eigenvalues --- 0.35360 0.35424 0.35473 0.35550 0.35575 Eigenvalues --- 0.35655 0.35912 0.35974 0.36234 0.36283 Eigenvalues --- 0.37186 0.41032 0.41747 0.42336 0.42638 Eigenvalues --- 0.43189 0.44645 0.45053 0.45557 0.46183 Eigenvalues --- 0.46542 0.46839 0.47355 0.47450 0.47728 Eigenvalues --- 0.49138 0.49391 0.49708 0.50464 0.52164 Eigenvalues --- 0.53091 0.53815 0.55492 0.56433 0.61547 Eigenvalues --- 0.63608 0.67311 1.26128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.74318207D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38825 0.61175 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 0.00000 2.53368 R10 2.45205 0.00000 -0.00000 0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 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1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 0.00000 2.12105 A38 2.17841 -0.00000 -0.00000 0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 0.00000 2.04592 A41 2.15533 0.00000 -0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 -0.00000 0.00000 0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 -0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 -0.00000 0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 -0.00000 0.00000 2.20618 A48 2.04855 0.00000 0.00000 -0.00000 0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 0.00000 2.06627 A52 2.12226 0.00000 -0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 -0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 -0.00000 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0.00000 0.00000 -2.98970 D43 1.21239 -0.00000 0.00000 0.00000 0.00000 1.21239 D44 -0.89788 0.00000 0.00000 0.00000 0.00000 -0.89788 D45 -0.88608 0.00000 0.00000 0.00000 0.00000 -0.88608 D46 -2.96718 -0.00000 0.00000 0.00000 0.00000 -2.96718 D47 1.20573 -0.00000 0.00000 0.00000 0.00000 1.20573 D48 -3.05714 0.00000 -0.00000 0.00000 0.00000 -3.05714 D49 0.07309 -0.00000 -0.00000 0.00000 0.00000 0.07309 D50 1.15562 -0.00000 -0.00000 0.00000 0.00000 1.15562 D51 -1.99734 -0.00000 -0.00000 0.00000 0.00000 -1.99734 D52 -0.95590 0.00000 -0.00000 0.00000 0.00000 -0.95590 D53 2.17433 0.00000 -0.00000 0.00000 0.00000 2.17433 D54 1.11578 -0.00000 -0.00000 0.00000 -0.00000 1.11578 D55 -0.98279 -0.00000 -0.00000 0.00000 -0.00000 -0.98279 D56 -3.07506 -0.00000 -0.00000 0.00000 -0.00000 -3.07506 D57 -1.05358 0.00000 -0.00000 0.00000 0.00000 -1.05358 D58 3.13104 0.00000 -0.00000 0.00000 -0.00000 3.13104 D59 1.03877 0.00000 -0.00000 0.00000 0.00000 1.03877 D60 -3.12177 0.00000 -0.00000 0.00000 0.00000 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-0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 -0.00000 0.00000 -0.00252 D99 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 -0.00000 -0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 -0.00000 -0.00000 -0.00000 0.02244 D103 0.00784 0.00000 -0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 -0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D107 -0.00616 0.00000 0.00000 -0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 -0.00000 0.00000 -0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 -0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 -0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.108300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632904 2.627161 2 9 0 -3.562646 -1.018316 1.751365 3 9 0 -6.953611 -0.906260 -1.480902 4 8 0 -0.769908 0.275724 -1.203481 5 7 0 -2.138950 1.986191 0.764092 6 7 0 1.556367 -1.068365 0.257616 7 7 0 -1.855391 2.696724 -0.349236 8 7 0 -3.726571 3.486149 0.631566 9 7 0 8.613731 0.927733 -1.745971 10 6 0 -1.497855 -0.216104 -0.101696 11 6 0 -0.873057 -1.582472 0.305143 12 6 0 -1.381975 0.793746 1.068189 13 6 0 -2.971752 -0.418646 -0.466331 14 6 0 -0.802267 -2.536177 -0.888781 15 6 0 0.489350 -1.405867 0.914313 16 6 0 -3.934342 -0.803537 0.467694 17 6 0 -3.417778 -0.208102 -1.772175 18 6 0 2.655959 -0.964144 1.077936 19 6 0 -5.274487 -0.974059 0.158752 20 6 0 -4.752327 -0.368034 -2.134228 21 6 0 -3.261097 2.458879 1.325351 22 6 0 2.411910 -1.233570 2.402324 23 6 0 -5.660336 -0.748622 -1.156081 24 6 0 3.943105 -0.572113 0.491568 25 6 0 -2.836275 3.584669 -0.383295 26 6 0 5.139614 -0.645010 1.221763 27 6 0 3.982987 -0.109324 -0.832963 28 6 0 6.342532 -0.258805 0.652489 29 6 0 5.180520 0.278040 -1.414089 30 6 0 6.367942 0.206258 -0.671337 31 6 0 7.605679 0.603720 -1.263622 32 1 0 -1.531017 -2.008843 1.069241 33 1 0 -0.331486 1.063788 1.198748 34 1 0 -1.765600 0.383490 2.000922 35 1 0 -0.133806 -2.135184 -1.652087 36 1 0 -1.794016 -2.674806 -1.327286 37 1 0 -0.424446 -3.511196 -0.570300 38 1 0 -0.985481 1.225367 -1.277941 39 1 0 -2.686371 0.083337 -2.517770 40 1 0 -5.988713 -1.269672 0.918515 41 1 0 -5.088766 -0.202640 -3.151983 42 1 0 -3.687210 2.036003 2.224053 43 1 0 3.095208 -1.209211 3.239883 44 1 0 -2.900736 4.328108 -1.165708 45 1 0 5.137240 -1.017380 2.241162 46 1 0 3.057543 -0.056022 -1.396275 47 1 0 7.264156 -0.319530 1.222263 48 1 0 5.204187 0.637810 -2.437790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545649 4.266736 6.301764 0.000000 5 N 4.998345 3.468239 6.048738 2.944710 0.000000 6 N 2.562172 5.332737 8.687258 3.058257 4.821016 7 N 5.869796 4.596604 6.344605 2.787337 1.350837 8 N 7.094569 4.644462 5.845474 4.734562 2.188144 9 N 9.345232 12.817278 15.677242 9.421894 11.092380 10 C 3.815783 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395721 3.814247 12 C 3.593739 2.916440 6.358539 2.409037 1.444788 13 C 4.998380 2.372116 4.137913 2.423562 2.826790 14 C 3.952743 4.110227 6.391109 2.829642 4.997052 15 C 1.749184 4.155661 7.834815 2.983040 4.293785 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233250 3.618393 3.615851 2.751130 3.589286 18 C 2.536737 6.255197 9.944589 4.298686 5.638629 19 C 6.554719 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557672 21 C 5.883995 3.516149 5.730085 4.167395 1.340768 22 C 1.712529 6.013767 10.143942 5.040215 5.810421 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623809 11.078840 5.079814 6.603831 25 C 7.016575 5.125608 6.190770 3.986439 2.087555 26 C 4.702765 8.726348 12.394303 6.453837 7.753076 27 C 4.966845 8.027551 10.984721 4.782839 6.664824 28 C 6.077139 9.994845 13.481765 7.370017 8.774281 29 C 6.285551 9.388482 12.191972 5.954155 7.825401 30 C 6.759512 10.294933 13.392418 7.157996 8.808850 31 C 8.184059 11.681293 14.638995 8.382223 10.048912 32 H 2.797433 2.360921 6.092901 3.311163 4.052530 33 H 3.241584 3.883418 7.410409 2.565924 2.075255 34 H 3.293321 2.292752 6.379813 3.357263 2.058590 35 H 4.400730 4.958610 6.931760 2.533446 5.181144 36 H 4.822406 3.917920 5.456443 3.125661 5.120326 37 H 3.893456 4.631724 7.088362 3.855000 5.911124 38 H 5.145159 4.566463 6.340631 0.976646 2.465611 39 H 6.426970 4.495221 4.501525 2.331780 3.832902 40 H 6.972901 2.577328 2.611570 5.841835 5.044320 41 H 8.347079 5.199730 2.601008 4.762145 5.369175 42 H 5.780779 3.093189 5.749172 4.832931 2.128633 43 H 2.449400 6.824891 11.106591 6.073520 6.613361 44 H 7.958264 6.126311 6.627499 4.578610 3.128740 45 H 4.435313 8.713662 12.651276 6.959316 8.009127 46 H 4.893348 7.393277 10.047550 3.846636 5.986765 47 H 6.780769 10.862223 14.484345 8.413367 9.692506 48 H 7.109454 9.856426 12.292755 6.111009 8.123536 6 7 8 9 10 6 N 0.000000 7 N 5.117055 0.000000 8 N 6.985189 2.255322 0.000000 9 N 7.602970 10.709001 12.825023 0.000000 10 C 3.191195 2.945110 4.383095 10.308064 0.000000 11 C 2.483680 4.438999 5.825805 10.025335 1.556552 12 C 3.571882 2.419616 3.596777 10.385161 1.549792 13 C 4.631424 3.311420 4.125839 11.733440 1.531781 14 C 3.005304 5.365019 6.865233 10.069481 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501104 4.152256 4.297839 12.858916 2.570165 17 C 5.440792 3.592189 4.418236 12.085032 2.544930 18 C 1.375824 5.982563 7.793654 6.859204 4.382382 19 C 6.832220 5.042113 4.744791 14.146638 3.860735 20 C 6.783141 4.579430 4.853505 13.434332 3.840033 21 C 6.065432 2.199277 1.324117 12.360783 3.507281 22 C 2.314956 6.420915 7.943065 7.768022 4.753064 23 C 7.360813 5.196057 4.986823 14.384266 4.326840 24 C 2.448983 6.709307 8.678307 5.391741 5.484775 25 C 6.430925 1.323533 1.353615 11.832955 4.039373 26 C 3.734765 7.909824 9.799186 4.832231 6.781704 27 C 2.828003 6.495733 8.631891 4.832480 5.530441 28 C 4.870184 8.771804 10.742995 3.509818 7.876693 29 C 4.212112 7.515849 9.685708 3.509869 6.824020 30 C 5.063484 8.598220 10.693663 2.592090 7.897699 31 C 6.457879 9.732862 11.845675 1.163535 9.213931 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999299 2.717539 4.209053 9.418427 2.165571 34 H 4.022743 3.298841 3.917529 11.048344 2.202771 35 H 2.764371 5.292316 7.051412 9.268747 2.819080 36 H 4.039509 5.460191 6.747535 11.021560 2.763150 37 H 3.252151 6.374538 7.830155 10.137797 3.497059 38 H 3.752350 1.945283 4.033723 9.615223 1.929745 39 H 5.199040 3.496120 4.751784 11.357860 2.709179 40 H 7.576645 5.867183 5.274226 15.005313 4.724261 41 H 7.518819 5.168792 5.456920 13.820746 4.711589 42 H 6.403052 3.227062 2.154179 12.973145 3.908244 43 H 3.358837 7.255793 8.682533 7.738176 5.766164 44 H 7.142376 2.102567 2.149672 12.020075 4.873403 45 H 4.093862 8.330763 10.071728 5.636195 7.082056 46 H 2.452289 5.728073 7.917279 5.653431 4.738482 47 H 5.836964 9.733115 11.645952 3.491050 8.862077 48 H 4.845909 7.644529 9.863691 3.491083 7.148697 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060893 0.000000 15 C 1.502808 2.892029 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827789 4.486794 17 C 3.560863 3.635362 1.395886 3.611263 4.890553 18 C 3.665174 4.403996 5.861182 4.277685 2.217225 19 C 4.445692 4.370796 2.449857 4.851628 5.829163 20 C 4.740688 4.792127 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402057 5.991562 5.401024 22 C 3.912916 4.503719 6.154437 4.781118 2.437232 23 C 5.074300 5.062672 2.795197 5.183401 6.522050 24 C 4.924530 5.527616 6.982575 5.318032 3.578027 25 C 5.570235 3.465695 4.006467 6.469734 6.135879 26 C 6.153962 6.680174 8.288254 6.583073 4.722116 27 C 5.200636 5.763048 6.971261 5.365760 4.115761 28 C 7.344214 7.806964 9.382600 7.655723 5.970263 29 C 6.562246 7.035197 8.236696 6.632459 5.501279 30 C 7.522310 7.964440 9.362821 7.679852 6.298498 31 C 8.895472 9.287161 10.656591 8.982929 7.708695 32 H 1.094783 2.806549 2.638640 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187978 2.617990 34 H 2.745415 1.088793 2.861042 4.219342 3.076900 35 H 2.163962 4.187655 3.522280 1.090995 2.739823 36 H 2.169374 4.235437 2.686738 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786057 3.728873 39 H 3.745914 3.881396 2.131157 3.614597 4.907355 40 H 5.161783 5.049964 3.426966 5.636451 6.479496 41 H 5.623865 5.704642 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711516 6.238387 5.568262 43 H 4.949662 5.364071 7.153252 5.830696 3.498206 44 H 6.419489 4.448443 4.798525 7.183221 6.978369 45 H 6.339651 6.867037 8.569991 6.883388 4.849157 46 H 4.546921 5.148301 6.111357 4.615934 3.708977 47 H 8.285552 8.718870 10.374728 8.627700 6.868257 48 H 7.027534 7.462823 8.476362 6.967862 6.135381 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620443 6.751668 0.000000 19 C 1.385825 2.786133 7.983544 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090477 6.840311 4.147258 4.709977 22 C 6.648506 7.243155 1.373373 8.011345 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880881 7.709710 1.467739 9.232352 9.085538 25 C 4.602855 4.080716 7.279528 5.198142 4.728729 26 C 9.106614 9.076537 2.508201 10.473383 10.449397 27 C 8.053430 7.460777 2.478558 9.350512 8.835493 28 C 10.292960 10.057098 3.777476 11.649485 11.440001 29 C 9.369719 8.619472 3.758539 10.646537 9.979853 30 C 10.414131 9.856158 4.267155 11.731511 11.230773 31 C 11.753719 11.065003 5.695684 13.054164 12.426688 32 H 2.755103 3.856966 4.315350 3.989152 4.830249 33 H 4.123338 4.468701 3.612746 5.446804 5.718626 34 H 2.909168 4.161242 4.713619 4.189130 5.156044 35 H 4.550915 3.809533 4.075187 5.572607 4.968503 36 H 3.362231 2.986497 5.339826 4.149039 3.837181 37 H 4.552825 4.616814 4.323546 5.521908 5.572781 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651539 1.083857 3.414797 41 H 3.846535 2.167049 8.857363 3.404489 1.084607 42 H 3.347963 4.591126 7.109871 3.980627 5.090037 43 H 7.567310 8.279006 2.219687 8.921909 9.548427 44 H 5.483622 4.605684 7.994919 5.958343 5.140055 45 H 9.245783 9.484205 2.740927 10.618020 10.833708 46 H 7.274587 6.488005 2.666022 8.525469 7.850860 47 H 11.234322 11.094268 4.655302 12.600675 12.476548 48 H 9.697011 8.688894 4.628180 10.915253 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711890 8.835076 0.000000 24 C 7.860193 2.536349 9.745357 0.000000 25 C 2.089819 7.649741 5.229715 8.000263 0.000000 26 C 8.956384 3.029933 11.059105 1.403614 9.169580 27 C 7.983153 3.768194 9.669890 1.403619 7.768534 28 C 10.003412 4.411562 12.148238 2.425141 10.004781 29 C 9.139009 4.951280 10.892418 2.426003 8.733003 30 C 10.088581 5.212551 12.075854 2.799651 9.808886 31 C 11.323922 6.617403 13.335199 4.228206 10.894744 32 H 4.797844 4.233773 4.857107 5.688929 5.924604 33 H 3.247296 3.775271 6.101368 4.631242 3.889945 34 H 2.645779 4.497510 5.139777 5.981691 4.132600 35 H 6.304799 4.871532 5.719363 4.864118 6.452123 36 H 5.961839 5.803186 4.322953 6.375273 6.415485 37 H 6.876181 4.697764 5.948907 5.370407 7.496878 38 H 3.671118 5.579694 5.075997 5.536521 3.129238 39 H 4.554458 7.206528 3.375028 7.309972 4.103386 40 H 4.637617 8.530736 2.164087 9.965434 5.932722 41 H 5.520016 9.390063 2.146722 9.746110 5.204139 42 H 1.080769 6.922511 4.803402 8.247756 3.149717 43 H 7.584387 1.081201 9.807966 2.945854 8.443411 44 H 3.135163 8.478639 5.778292 8.578863 1.081215 45 H 9.135379 2.738637 11.322594 2.164555 9.573065 46 H 7.325107 4.028997 8.748645 2.148144 7.001275 47 H 10.886282 5.076643 13.148503 3.409853 10.947114 48 H 9.441322 5.892841 11.027367 3.411068 8.806472 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810332 6.134394 8.076453 7.512756 8.386289 33 H 5.731793 4.911080 6.825699 6.150327 7.008203 34 H 7.024733 6.428064 8.244551 7.740930 8.563112 35 H 6.187777 4.660799 7.125645 5.841434 6.979752 36 H 7.661132 6.340332 8.715503 7.574364 8.680343 37 H 6.510397 5.573794 7.606921 6.818059 7.743785 38 H 6.874855 5.163824 7.721989 6.239835 7.448449 39 H 8.704059 6.881572 9.575422 7.946320 9.241484 40 H 11.149970 10.190627 12.375469 11.514696 12.545633 41 H 11.133063 9.363934 12.047893 10.426388 11.729320 42 H 9.279291 8.531101 10.408251 9.744904 10.622492 43 H 2.927580 4.311145 4.259460 5.312240 5.292634 44 H 9.750854 8.196777 10.477768 9.042757 10.155907 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323071 3.301016 0.000000 34 H 9.926057 2.578044 1.778475 0.000000 35 H 8.219010 3.061664 4.289494 4.727678 0.000000 36 H 9.955253 2.501203 4.743093 4.520060 1.775665 37 H 9.049648 2.483879 4.905981 4.855764 1.774301 38 H 8.613634 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310303 4.507691 4.621308 3.490965 40 H 13.895280 4.521078 6.125993 4.662535 6.452677 41 H 12.859434 5.808501 6.569963 6.159497 5.525943 42 H 11.905656 4.726895 3.641063 2.544243 6.711925 43 H 6.626660 5.172336 4.590750 5.263000 5.934250 44 H 11.147440 6.857701 4.779904 5.184215 7.047454 45 H 4.583085 6.842664 5.943471 7.047648 6.647615 46 H 4.597651 5.563018 4.412894 5.915811 3.817468 47 H 2.673696 8.957247 7.720615 9.090492 8.141764 48 H 2.673387 8.041580 6.636982 8.267089 6.066382 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983405 4.821882 0.000000 39 H 3.133833 4.672217 2.394668 0.000000 40 H 4.961200 6.180782 6.006826 4.954205 0.000000 41 H 4.505164 6.274353 4.731615 2.501101 4.303187 42 H 6.195798 7.016085 4.496713 5.224889 4.234245 43 H 6.849198 5.674909 6.556670 8.261229 9.376034 44 H 7.091667 8.242645 3.647985 4.460056 6.724189 45 H 7.970144 6.712360 7.409569 9.223226 11.207135 46 H 5.513657 4.974405 4.242877 5.854035 9.416259 47 H 9.700413 8.515551 8.757525 10.637817 13.290356 48 H 7.821860 7.237629 6.324750 7.910420 11.839944 41 42 43 44 45 41 H 0.000000 42 H 5.989795 0.000000 43 H 10.432956 7.587128 0.000000 44 H 5.409292 4.166864 9.274830 0.000000 45 H 11.589694 9.337792 2.281257 10.236701 0.000000 46 H 8.334648 7.935681 4.777575 7.401003 4.298872 47 H 13.105051 11.246535 4.716190 11.429260 2.459456 48 H 10.351874 10.136304 6.332081 8.995903 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769165412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1226576577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3610 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001265 -0.000001733 -0.000001403 2 9 0.000000847 -0.000001208 0.000001050 3 9 -0.000000658 0.000000889 0.000002689 4 8 -0.000000543 0.000000772 0.000000575 5 7 0.000000330 -0.000000527 0.000002309 6 7 0.000000179 -0.000000156 -0.000001400 7 7 -0.000000199 0.000000190 0.000002675 8 7 0.000000227 -0.000000461 0.000004104 9 7 -0.000000865 0.000001214 -0.000003370 10 6 -0.000000040 0.000000048 0.000000591 11 6 0.000000165 -0.000000215 -0.000000630 12 6 0.000000502 -0.000000731 0.000001196 13 6 -0.000000195 0.000000262 0.000001146 14 6 -0.000000374 0.000000566 -0.000001265 15 6 0.000000424 -0.000000619 -0.000001109 16 6 0.000000229 -0.000000359 0.000001337 17 6 -0.000000814 0.000001113 0.000001485 18 6 0.000000563 -0.000000685 -0.000001840 19 6 0.000000082 -0.000000175 0.000001850 20 6 -0.000000991 0.000001335 0.000002002 21 6 0.000000629 -0.000000929 0.000003162 22 6 0.000001146 -0.000001564 -0.000001947 23 6 -0.000000530 0.000000680 0.000002189 24 6 0.000000249 -0.000000300 -0.000002190 25 6 -0.000000148 0.000000188 0.000003673 26 6 0.000000498 -0.000000780 -0.000002822 27 6 -0.000000403 0.000000558 -0.000001837 28 6 0.000000302 -0.000000439 -0.000002964 29 6 -0.000000804 0.000000983 -0.000002281 30 6 -0.000000382 0.000000478 -0.000002783 31 6 -0.000000310 0.000000983 -0.000003264 32 1 0.000000528 -0.000000738 -0.000000562 33 1 0.000000562 -0.000000817 0.000000880 34 1 0.000000942 -0.000001351 0.000001109 35 1 -0.000000743 0.000001067 -0.000001308 36 1 -0.000000583 0.000000837 -0.000000890 37 1 -0.000000219 0.000000353 -0.000002079 38 1 -0.000000607 0.000000806 0.000001298 39 1 -0.000001173 0.000001610 0.000001333 40 1 0.000000453 -0.000000679 0.000001994 41 1 -0.000001461 0.000001999 0.000002280 42 1 0.000001021 -0.000001514 0.000003102 43 1 0.000001533 -0.000002111 -0.000002220 44 1 -0.000000591 0.000000725 0.000004230 45 1 0.000001086 -0.000001445 -0.000003062 46 1 -0.000000632 0.000000956 -0.000001437 47 1 0.000000624 -0.000000752 -0.000003588 48 1 -0.000001122 0.000001677 -0.000002003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004230 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000032 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 44 DE= 4.64D-11 DEPred=-1.11D-11 R=-4.19D+00 Trust test=-4.19D+00 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00148 0.00265 0.00323 0.00365 0.00628 Eigenvalues --- 0.00700 0.01026 0.01230 0.01447 0.01535 Eigenvalues --- 0.01814 0.01897 0.01915 0.02046 0.02060 Eigenvalues --- 0.02123 0.02130 0.02163 0.02168 0.02172 Eigenvalues --- 0.02183 0.02197 0.02207 0.02210 0.02222 Eigenvalues --- 0.02244 0.02251 0.02257 0.02268 0.02424 Eigenvalues --- 0.02480 0.02511 0.02772 0.03234 0.04057 Eigenvalues --- 0.04902 0.05096 0.05395 0.05614 0.05646 Eigenvalues --- 0.05681 0.05918 0.06273 0.06698 0.06865 Eigenvalues --- 0.07889 0.08504 0.08633 0.09169 0.12683 Eigenvalues --- 0.14068 0.15169 0.15566 0.15957 0.15996 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16015 Eigenvalues --- 0.16069 0.16117 0.16236 0.16332 0.17255 Eigenvalues --- 0.17768 0.19741 0.20580 0.21746 0.22098 Eigenvalues --- 0.22563 0.22753 0.23103 0.23932 0.24154 Eigenvalues --- 0.24439 0.24653 0.24951 0.25004 0.25098 Eigenvalues --- 0.25300 0.25709 0.25850 0.26539 0.27405 Eigenvalues --- 0.28003 0.28711 0.30448 0.31860 0.32089 Eigenvalues --- 0.33053 0.33682 0.34248 0.34449 0.34453 Eigenvalues --- 0.34592 0.34674 0.34899 0.35250 0.35343 Eigenvalues --- 0.35359 0.35399 0.35465 0.35548 0.35559 Eigenvalues --- 0.35650 0.35910 0.35964 0.36204 0.36259 Eigenvalues --- 0.37196 0.40943 0.41742 0.42283 0.42436 Eigenvalues --- 0.43186 0.44632 0.44945 0.45473 0.46180 Eigenvalues --- 0.46540 0.46666 0.47254 0.47432 0.47696 Eigenvalues --- 0.48954 0.49174 0.49720 0.49922 0.52144 Eigenvalues --- 0.52897 0.53756 0.55226 0.56403 0.61316 Eigenvalues --- 0.63548 0.67088 1.26076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.92539981D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.47568497D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 -0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 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2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 -0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 -0.00000 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-0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.517711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632919 2.627163 2 9 0 -3.562640 -1.018295 1.751376 3 9 0 -6.953619 -0.906260 -1.480878 4 8 0 -0.769910 0.275700 -1.203496 5 7 0 -2.138933 1.986194 0.764065 6 7 0 1.556362 -1.068369 0.257619 7 7 0 -1.855372 2.696715 -0.349269 8 7 0 -3.726544 3.486161 0.631530 9 7 0 8.613718 0.927781 -1.745951 10 6 0 -1.497854 -0.216113 -0.101702 11 6 0 -0.873061 -1.582480 0.305149 12 6 0 -1.381963 0.793748 1.068172 13 6 0 -2.971753 -0.418652 -0.466329 14 6 0 -0.802275 -2.536196 -0.888767 15 6 0 0.489347 -1.405875 0.914316 16 6 0 -3.934341 -0.803528 0.467705 17 6 0 -3.417784 -0.208121 -1.772173 18 6 0 2.655956 -0.964151 1.077938 19 6 0 -5.274488 -0.974047 0.158770 20 6 0 -4.752335 -0.368051 -2.134219 21 6 0 -3.261075 2.458894 1.325323 22 6 0 2.411909 -1.233584 2.402325 23 6 0 -5.660341 -0.748624 -1.156064 24 6 0 3.943099 -0.572113 0.491572 25 6 0 -2.836251 3.584665 -0.383334 26 6 0 5.139619 -0.645078 1.221744 27 6 0 3.982968 -0.109246 -0.832932 28 6 0 6.342535 -0.258860 0.652473 29 6 0 5.180500 0.278131 -1.414054 30 6 0 6.367933 0.206282 -0.671324 31 6 0 7.605667 0.603758 -1.263605 32 1 0 -1.531022 -2.008842 1.069251 33 1 0 -0.331472 1.063785 1.198724 34 1 0 -1.765587 0.383503 2.000911 35 1 0 -0.133812 -2.135212 -1.652076 36 1 0 -1.794025 -2.674825 -1.327271 37 1 0 -0.424458 -3.511213 -0.570277 38 1 0 -0.985476 1.225344 -1.277962 39 1 0 -2.686379 0.083307 -2.517775 40 1 0 -5.988712 -1.269649 0.918540 41 1 0 -5.088777 -0.202667 -3.151975 42 1 0 -3.687189 2.036029 2.224030 43 1 0 3.095209 -1.209222 3.239883 44 1 0 -2.900710 4.328097 -1.165754 45 1 0 5.137253 -1.017514 2.241119 46 1 0 3.057517 -0.055893 -1.396227 47 1 0 7.264167 -0.319639 1.222228 48 1 0 5.204157 0.637963 -2.437734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545660 4.266736 6.301764 0.000000 5 N 4.998359 3.468239 6.048741 2.944710 0.000000 6 N 2.562172 5.332730 8.687257 3.058255 4.821001 7 N 5.869810 4.596605 6.344610 2.787336 1.350837 8 N 7.094583 4.644464 5.845480 4.734561 2.188144 9 N 9.345230 12.817262 15.677242 9.421886 11.092336 10 C 3.815790 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373409 2.395722 3.814246 12 C 3.593752 2.916440 6.358540 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826791 14 C 3.952736 4.110231 6.391113 2.829640 4.997052 15 C 1.749184 4.155658 7.834814 2.983044 4.293782 16 C 5.235002 1.353551 3.594936 3.737816 3.330746 17 C 6.233254 3.618393 3.615851 2.751129 3.589288 18 C 2.536736 6.255189 9.944587 4.298689 5.638618 19 C 6.554717 2.338541 2.347876 4.869175 4.354437 20 C 7.394373 4.115342 2.358425 4.140093 4.557674 21 C 5.884009 3.516150 5.730087 4.167394 1.340768 22 C 1.712529 6.013762 10.143940 5.040224 5.810425 23 C 7.505943 3.595314 1.342728 4.996780 4.854528 24 C 3.975736 7.623799 11.078839 5.079813 6.603810 25 C 7.016589 5.125610 6.190778 3.986438 2.087555 26 C 4.702765 8.726346 12.394304 6.453847 7.753088 27 C 4.966842 8.027530 10.984717 4.782818 6.664754 28 C 6.077139 9.994841 13.481766 7.370024 8.774282 29 C 6.285548 9.388460 12.191968 5.954135 7.825330 30 C 6.759510 10.294919 13.392418 7.157990 8.808813 31 C 8.184058 11.681279 14.638995 8.382215 10.048871 32 H 2.797430 2.360921 6.092897 3.311163 4.052531 33 H 3.241601 3.883418 7.410410 2.565924 2.075255 34 H 3.293331 2.292751 6.379813 3.357263 2.058590 35 H 4.400724 4.958614 6.931767 2.533445 5.181143 36 H 4.822400 3.917928 5.456448 3.125656 5.120327 37 H 3.893445 4.631728 7.088364 3.854999 5.911124 38 H 5.145171 4.566463 6.340633 0.976646 2.465610 39 H 6.426975 4.495221 4.501525 2.331780 3.832904 40 H 6.972897 2.577328 2.611571 5.841835 5.044321 41 H 8.347080 5.199730 2.601008 4.762144 5.369177 42 H 5.780791 3.093188 5.749172 4.832930 2.128633 43 H 2.449401 6.824886 11.106589 6.073529 6.613366 44 H 7.958278 6.126313 6.627509 4.578609 3.128740 45 H 4.435314 8.713667 12.651277 6.959335 8.009172 46 H 4.893344 7.393247 10.047543 3.846595 5.986658 47 H 6.780769 10.862223 14.484348 8.413380 9.692527 48 H 7.109450 9.856398 12.292750 6.110978 8.123436 6 7 8 9 10 6 N 0.000000 7 N 5.117040 0.000000 8 N 6.985174 2.255322 0.000000 9 N 7.602971 10.708954 12.824967 0.000000 10 C 3.191189 2.945110 4.383095 10.308052 0.000000 11 C 2.483681 4.438998 5.825806 10.025338 1.556552 12 C 3.571867 2.419615 3.596777 10.385128 1.549792 13 C 4.631421 3.311423 4.125841 11.733433 1.531781 14 C 3.005310 5.365019 6.865234 10.069499 2.546780 15 C 1.297568 4.891380 6.464187 8.861623 2.529189 16 C 5.501100 4.152259 4.297842 12.858907 2.570165 17 C 5.440792 3.592193 4.418239 12.085031 2.544930 18 C 1.375824 5.982553 7.793643 6.859204 4.382380 19 C 6.832217 5.042117 4.744796 14.146631 3.860735 20 C 6.783141 4.579435 4.853510 13.434333 3.840033 21 C 6.065417 2.199277 1.324118 12.360734 3.507280 22 C 2.314956 6.420920 7.943067 7.768019 4.753068 23 C 7.360812 5.196062 4.986829 14.384264 4.326840 24 C 2.448983 6.709286 8.678283 5.391741 5.484768 25 C 6.430910 1.323533 1.353615 11.832901 4.039374 26 C 3.734761 7.909839 9.799200 4.832231 6.781708 27 C 2.828009 6.495658 8.631812 4.832480 5.530419 28 C 4.870181 8.771807 10.742997 3.509818 7.876694 29 C 4.212117 7.515771 9.685624 3.509869 6.823999 30 C 5.063485 8.598181 10.693619 2.592091 7.897689 31 C 6.457881 9.732818 11.845624 1.163535 9.213920 32 H 3.327940 4.925410 5.933546 10.929998 2.141520 33 H 2.999280 2.717538 4.209053 9.418388 2.165571 34 H 4.022728 3.298841 3.917530 11.048311 2.202771 35 H 2.764376 5.292314 7.051412 9.268765 2.819080 36 H 4.039514 5.460191 6.747538 11.021577 2.763150 37 H 3.252161 6.374537 7.830157 10.137826 3.497059 38 H 3.752342 1.945282 4.033721 9.615201 1.929746 39 H 5.199040 3.496125 4.751787 11.357862 2.709178 40 H 7.576641 5.867186 5.274230 15.005305 4.724260 41 H 7.518819 5.168798 5.456925 13.820752 4.711589 42 H 6.403038 3.227062 2.154179 12.973098 3.908243 43 H 3.358837 7.255799 8.682537 7.738169 5.766167 44 H 7.142362 2.102567 2.149672 12.020017 4.873403 45 H 4.093853 8.330811 10.071780 5.636196 7.082069 46 H 2.452301 5.727953 7.917160 5.653432 4.738446 47 H 5.836960 9.733139 11.645977 3.491050 8.862084 48 H 4.845916 7.644416 9.863571 3.491083 7.148667 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905659 3.060896 0.000000 15 C 1.502808 2.892026 3.854867 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827792 4.486792 17 C 3.560863 3.635363 1.395886 3.611264 4.890553 18 C 3.665174 4.403987 5.861180 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851632 5.829161 20 C 4.740688 4.792128 2.440265 4.674931 6.151900 21 C 4.803756 2.523866 3.402058 5.991563 5.401022 22 C 3.912916 4.503722 6.154438 4.781116 2.437232 23 C 5.074299 5.062673 2.795197 5.183404 6.522049 24 C 4.924530 5.527597 6.982571 5.318039 3.578027 25 C 5.570235 3.465695 4.006470 6.469735 6.135877 26 C 6.153957 6.680182 8.288257 6.583060 4.722113 27 C 5.200641 5.762993 6.971247 5.365795 4.115764 28 C 7.344211 7.806963 9.382602 7.655716 5.970261 29 C 6.562251 7.035143 8.236681 6.632493 5.501282 30 C 7.522311 7.964411 9.362814 7.679866 6.298498 31 C 8.895475 9.287130 10.656584 8.982945 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187976 2.617986 34 H 2.745414 1.088793 2.861041 4.219342 3.076896 35 H 2.163962 4.187653 3.522284 1.090995 2.739823 36 H 2.169374 4.235438 2.686741 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418227 2.703103 3.786056 3.728874 39 H 3.745913 3.881396 2.131157 3.614597 4.907356 40 H 5.161782 5.049963 3.426966 5.636456 6.479493 41 H 5.623864 5.704643 3.426534 5.379737 7.006989 42 H 4.969410 2.862401 3.711515 6.238388 5.568259 43 H 4.949662 5.364074 7.153253 5.830694 3.498206 44 H 6.419489 4.448443 4.798529 7.183222 6.978368 45 H 6.339641 6.867070 8.569999 6.883354 4.849150 46 H 4.546932 5.148217 6.111334 4.615995 3.708983 47 H 8.285547 8.718884 10.374733 8.627683 6.868254 48 H 7.027543 7.462749 8.476342 6.967913 6.135385 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620438 6.751669 0.000000 19 C 1.385825 2.786133 7.983540 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439795 4.090478 6.840300 4.147260 4.709980 22 C 6.648504 7.243158 1.373373 8.011342 8.523836 23 C 2.370383 2.387635 8.613827 1.388700 1.387839 24 C 7.880875 7.709710 1.467739 9.232347 9.085538 25 C 4.602859 4.080721 7.279518 5.198148 4.728736 26 C 9.106614 9.076542 2.508200 10.473383 10.449401 27 C 8.053414 7.460770 2.478558 9.350500 8.835489 28 C 10.292958 10.057103 3.777476 11.649483 11.440006 29 C 9.369703 8.619465 3.758539 10.646525 9.979850 30 C 10.414122 9.856158 4.267154 11.731504 11.230774 31 C 11.753709 11.065002 5.695683 13.054157 12.426690 32 H 2.755101 3.856962 4.315350 3.989149 4.830245 33 H 4.123337 4.468702 3.612733 5.446804 5.718627 34 H 2.909168 4.161242 4.713607 4.189130 5.156044 35 H 4.550920 3.809538 4.075189 5.572613 4.968509 36 H 3.362238 2.986496 5.339828 4.149046 3.837183 37 H 4.552828 4.616814 4.323551 5.521911 5.572782 38 H 3.982396 2.866214 4.858414 5.029627 4.178673 39 H 3.355141 1.084345 6.524328 3.870426 2.149189 40 H 2.154289 3.869942 8.651533 1.083857 3.414797 41 H 3.846535 2.167049 8.857365 3.404489 1.084607 42 H 3.347962 4.591125 7.109859 3.980626 5.090037 43 H 7.567307 8.279009 2.219687 8.921905 9.548429 44 H 5.483626 4.605690 7.994910 5.958349 5.140064 45 H 9.245788 9.484212 2.740925 10.618023 10.833713 46 H 7.274564 6.487991 2.666023 8.525452 7.850851 47 H 11.234324 11.094276 4.655301 12.600677 12.476555 48 H 9.696990 8.688883 4.628180 10.915237 10.011789 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711892 8.835075 0.000000 24 C 7.860170 2.536348 9.745355 0.000000 25 C 2.089820 7.649746 5.229722 8.000241 0.000000 26 C 8.956396 3.029936 11.059106 1.403614 9.169596 27 C 7.983081 3.768189 9.669883 1.403619 7.768454 28 C 10.003412 4.411563 12.148240 2.425141 10.004784 29 C 9.138934 4.951275 10.892412 2.426002 8.732918 30 C 10.088541 5.212548 12.075852 2.799651 9.808843 31 C 11.323877 6.617401 13.335197 4.228206 10.894694 32 H 4.797845 4.233772 4.857103 5.688929 5.924605 33 H 3.247296 3.775275 6.101369 4.631219 3.889944 34 H 2.645780 4.497508 5.139777 5.981672 4.132600 35 H 6.304799 4.871529 5.719369 4.864125 6.452122 36 H 5.961842 5.803184 4.322958 6.375279 6.415487 37 H 6.876182 4.697759 5.948909 5.370419 7.496878 38 H 3.671116 5.579702 5.076000 5.536512 3.129237 39 H 4.554458 7.206533 3.375028 7.309974 4.103390 40 H 4.637619 8.530731 2.164087 9.965427 5.932727 41 H 5.520018 9.390066 2.146722 9.746113 5.204146 42 H 1.080769 6.922511 4.803401 8.247734 3.149717 43 H 7.584390 1.081201 9.807964 2.945851 8.443416 44 H 3.135163 8.478644 5.778301 8.578841 1.081215 45 H 9.135426 2.738644 11.322597 2.164555 9.573117 46 H 7.324998 4.028990 8.748635 2.148145 7.001151 47 H 10.886304 5.076646 13.148507 3.409853 10.947140 48 H 9.441216 5.892835 11.027358 3.411068 8.806349 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430889 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428556 32 H 6.810327 6.134400 8.076450 7.512761 8.386290 33 H 5.731804 4.911011 6.825698 6.150260 7.008168 34 H 7.024738 6.428013 8.244547 7.740879 8.563083 35 H 6.187763 4.660838 7.125638 5.841472 6.979767 36 H 7.661120 6.340364 8.715497 7.574396 8.680357 37 H 6.510378 5.573848 7.606913 6.818112 7.743808 38 H 6.874867 5.163780 7.721995 6.239792 7.448431 39 H 8.704067 6.881567 9.575429 7.946316 9.241486 40 H 11.149967 10.190613 12.375466 11.514683 12.545625 41 H 11.133069 9.363933 12.047899 10.426389 11.729325 42 H 9.279302 8.531034 10.408250 9.744833 10.622454 43 H 2.927585 4.311135 4.259461 5.312230 5.292628 44 H 9.750871 8.196695 10.477772 9.042667 10.155863 45 H 1.085283 3.406921 2.133555 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323033 3.301018 0.000000 34 H 9.926026 2.578046 1.778475 0.000000 35 H 8.219027 3.061664 4.289489 4.727676 0.000000 36 H 9.955268 2.501204 4.743091 4.520063 1.775665 37 H 9.049675 2.483879 4.905978 4.855764 1.774301 38 H 8.613613 4.033236 2.566671 3.473942 3.486923 39 H 10.381234 4.310300 4.507692 4.621308 3.490968 40 H 13.895271 4.521075 6.125992 4.662534 6.452683 41 H 12.859439 5.808496 6.569964 6.159498 5.525948 42 H 11.905612 4.726896 3.641064 2.544245 6.711925 43 H 6.626654 5.172335 4.590756 5.262999 5.934247 44 H 11.147387 6.857703 4.779903 5.184216 7.047454 45 H 4.583087 6.842653 5.943513 7.047676 6.647581 46 H 4.597652 5.563028 4.412788 5.915737 3.817539 47 H 2.673696 8.957241 7.720632 9.090501 8.141746 48 H 2.673387 8.041589 6.636892 8.267021 6.066438 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133829 4.672216 2.394672 0.000000 40 H 4.961208 6.180785 6.006828 4.954205 0.000000 41 H 4.505164 6.274353 4.731619 2.501101 4.303187 42 H 6.195801 7.016086 4.496711 5.224888 4.234244 43 H 6.849196 5.674904 6.556679 8.261235 9.376029 44 H 7.091668 8.242646 3.647984 4.460061 6.724195 45 H 7.970112 6.712311 7.409599 9.223236 11.207135 46 H 5.513712 4.974493 4.242800 5.854023 9.416242 47 H 9.700396 8.515526 8.757542 10.637827 13.290356 48 H 7.821908 7.237705 6.324686 7.910411 11.839927 41 42 43 44 45 41 H 0.000000 42 H 5.989795 0.000000 43 H 10.432958 7.587130 0.000000 44 H 5.409302 4.166865 9.274836 0.000000 45 H 11.589699 9.337836 2.281277 10.236756 0.000000 46 H 8.334644 7.935582 4.777563 7.400875 4.298872 47 H 13.105059 11.246554 4.716196 11.429288 2.459458 48 H 10.351874 10.136206 6.332068 8.995771 4.963541 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1774254880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1231665931 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1354. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3610 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2761. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3435 3143. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001252 -0.000001740 -0.000001386 2 9 0.000000842 -0.000001208 0.000001062 3 9 -0.000000571 0.000000892 0.000002717 4 8 -0.000000510 0.000000704 0.000000699 5 7 0.000000418 -0.000000620 0.000002392 6 7 0.000000088 -0.000000150 -0.000001394 7 7 -0.000000124 0.000000226 0.000002600 8 7 0.000000311 -0.000000628 0.000004155 9 7 -0.000000815 0.000001230 -0.000003413 10 6 0.000000000 0.000000045 0.000000488 11 6 0.000000116 -0.000000181 -0.000000637 12 6 0.000000521 -0.000000725 0.000001224 13 6 -0.000000237 0.000000266 0.000001146 14 6 -0.000000370 0.000000522 -0.000001331 15 6 0.000000496 -0.000000616 -0.000001109 16 6 0.000000140 -0.000000370 0.000001258 17 6 -0.000000808 0.000001113 0.000001510 18 6 0.000000424 -0.000000746 -0.000001884 19 6 0.000000270 -0.000000179 0.000001993 20 6 -0.000000942 0.000001350 0.000002010 21 6 0.000000442 -0.000000740 0.000003094 22 6 0.000001173 -0.000001558 -0.000001882 23 6 -0.000000713 0.000000680 0.000002081 24 6 0.000000306 -0.000000298 -0.000002138 25 6 -0.000000293 0.000000255 0.000003759 26 6 0.000000669 -0.000000735 -0.000002764 27 6 -0.000000328 0.000000621 -0.000002117 28 6 0.000000304 -0.000000359 -0.000003109 29 6 -0.000000608 0.000000929 -0.000002158 30 6 -0.000000286 0.000000533 -0.000002907 31 6 -0.000000727 0.000000832 -0.000003020 32 1 0.000000569 -0.000000743 -0.000000590 33 1 0.000000566 -0.000000812 0.000000891 34 1 0.000000932 -0.000001337 0.000001089 35 1 -0.000000743 0.000001063 -0.000001304 36 1 -0.000000565 0.000000846 -0.000000871 37 1 -0.000000228 0.000000370 -0.000002071 38 1 -0.000000651 0.000000833 0.000001268 39 1 -0.000001168 0.000001616 0.000001340 40 1 0.000000421 -0.000000688 0.000001978 41 1 -0.000001479 0.000002006 0.000002255 42 1 0.000001073 -0.000001496 0.000003059 43 1 0.000001536 -0.000002123 -0.000002188 44 1 -0.000000563 0.000000704 0.000004232 45 1 0.000001072 -0.000001394 -0.000003041 46 1 -0.000000641 0.000000910 -0.000001422 47 1 0.000000573 -0.000000725 -0.000003571 48 1 -0.000001146 0.000001625 -0.000001994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004232 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 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 19 45 DE= -4.41D-11 DEPred=-1.52D-11 R= 2.91D+00 Trust test= 2.91D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00128 0.00219 0.00352 0.00365 0.00640 Eigenvalues --- 0.00697 0.01032 0.01260 0.01441 0.01536 Eigenvalues --- 0.01814 0.01901 0.01920 0.02046 0.02061 Eigenvalues --- 0.02123 0.02130 0.02166 0.02168 0.02175 Eigenvalues --- 0.02184 0.02197 0.02206 0.02213 0.02223 Eigenvalues --- 0.02244 0.02252 0.02258 0.02268 0.02422 Eigenvalues --- 0.02481 0.02511 0.02773 0.03223 0.04067 Eigenvalues --- 0.04903 0.05135 0.05413 0.05622 0.05647 Eigenvalues --- 0.05680 0.05910 0.06274 0.06706 0.06846 Eigenvalues --- 0.07897 0.08531 0.08649 0.09177 0.12720 Eigenvalues --- 0.14575 0.15170 0.15568 0.15960 0.15997 Eigenvalues --- 0.16000 0.16005 0.16005 0.16008 0.16015 Eigenvalues --- 0.16064 0.16116 0.16250 0.16330 0.17248 Eigenvalues --- 0.17844 0.19807 0.20580 0.21819 0.22096 Eigenvalues --- 0.22588 0.22759 0.23218 0.23960 0.24166 Eigenvalues --- 0.24511 0.24679 0.24951 0.25002 0.25106 Eigenvalues --- 0.25297 0.25727 0.25893 0.26549 0.27444 Eigenvalues --- 0.27990 0.28709 0.30483 0.31924 0.32200 Eigenvalues --- 0.33055 0.33703 0.34253 0.34453 0.34460 Eigenvalues --- 0.34611 0.34679 0.34895 0.35292 0.35342 Eigenvalues --- 0.35360 0.35416 0.35474 0.35550 0.35575 Eigenvalues --- 0.35669 0.35915 0.35976 0.36219 0.36290 Eigenvalues --- 0.37202 0.41038 0.41730 0.42341 0.42653 Eigenvalues --- 0.43198 0.44673 0.44989 0.45550 0.46187 Eigenvalues --- 0.46548 0.46799 0.47371 0.47447 0.47754 Eigenvalues --- 0.49101 0.49333 0.49752 0.50169 0.52176 Eigenvalues --- 0.53022 0.53830 0.55488 0.56429 0.61350 Eigenvalues --- 0.63533 0.67214 1.26174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.93797561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40583 0.59417 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 0.00000 3.30548 R2 3.23621 0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73025 0.00000 -0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 -0.00000 -0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.153249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632912 2.627161 2 9 0 -3.562643 -1.018306 1.751370 3 9 0 -6.953614 -0.906259 -1.480892 4 8 0 -0.769909 0.275714 -1.203488 5 7 0 -2.138943 1.986193 0.764081 6 7 0 1.556365 -1.068367 0.257617 7 7 0 -1.855384 2.696719 -0.349250 8 7 0 -3.726560 3.486153 0.631552 9 7 0 8.613725 0.927754 -1.745962 10 6 0 -1.497855 -0.216108 -0.101699 11 6 0 -0.873059 -1.582476 0.305145 12 6 0 -1.381969 0.793747 1.068181 13 6 0 -2.971752 -0.418648 -0.466330 14 6 0 -0.802270 -2.536185 -0.888776 15 6 0 0.489349 -1.405871 0.914314 16 6 0 -3.934341 -0.803532 0.467699 17 6 0 -3.417780 -0.208110 -1.772175 18 6 0 2.655958 -0.964148 1.077937 19 6 0 -5.274487 -0.974053 0.158760 20 6 0 -4.752331 -0.368042 -2.134224 21 6 0 -3.261087 2.458885 1.325340 22 6 0 2.411910 -1.233577 2.402324 23 6 0 -5.660338 -0.748622 -1.156074 24 6 0 3.943102 -0.572113 0.491570 25 6 0 -2.836266 3.584667 -0.383311 26 6 0 5.139616 -0.645038 1.221756 27 6 0 3.982979 -0.109292 -0.832950 28 6 0 6.342533 -0.258827 0.652483 29 6 0 5.180512 0.278078 -1.414074 30 6 0 6.367938 0.206268 -0.671331 31 6 0 7.605674 0.603736 -1.263614 32 1 0 -1.531019 -2.008842 1.069245 33 1 0 -0.331479 1.063787 1.198737 34 1 0 -1.765593 0.383495 2.000917 35 1 0 -0.133808 -2.135196 -1.652082 36 1 0 -1.794020 -2.674814 -1.327280 37 1 0 -0.424452 -3.511203 -0.570290 38 1 0 -0.985480 1.225357 -1.277951 39 1 0 -2.686374 0.083323 -2.517772 40 1 0 -5.988713 -1.269660 0.918526 41 1 0 -5.088770 -0.202652 -3.151980 42 1 0 -3.687199 2.036014 2.224045 43 1 0 3.095208 -1.209218 3.239883 44 1 0 -2.900727 4.328102 -1.165727 45 1 0 5.137245 -1.017434 2.241145 46 1 0 3.057532 -0.055970 -1.396255 47 1 0 7.264161 -0.319574 1.222249 48 1 0 5.204174 0.637873 -2.437767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545654 4.266736 6.301764 0.000000 5 N 4.998351 3.468238 6.048739 2.944710 0.000000 6 N 2.562172 5.332734 8.687257 3.058256 4.821010 7 N 5.869803 4.596602 6.344605 2.787337 1.350837 8 N 7.094575 4.644460 5.845475 4.734562 2.188144 9 N 9.345231 12.817271 15.677242 9.421890 11.092361 10 C 3.815786 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395721 3.814246 12 C 3.593745 2.916440 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952740 4.110230 6.391111 2.829641 4.997052 15 C 1.749184 4.155660 7.834815 2.983042 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233252 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255194 9.944588 4.298688 5.638624 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394373 4.115342 2.358425 4.140094 4.557673 21 C 5.884001 3.516147 5.730086 4.167395 1.340768 22 C 1.712529 6.013765 10.143941 5.040219 5.810423 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623805 11.078840 5.079813 6.603822 25 C 7.016582 5.125606 6.190771 3.986439 2.087555 26 C 4.702765 8.726347 12.394303 6.453841 7.753080 27 C 4.966843 8.027542 10.984719 4.782831 6.664795 28 C 6.077139 9.994843 13.481765 7.370020 8.774281 29 C 6.285550 9.388472 12.191970 5.954146 7.825371 30 C 6.759511 10.294926 13.392418 7.157993 8.808834 31 C 8.184059 11.681287 14.638995 8.382219 10.048895 32 H 2.797432 2.360922 6.092899 3.311163 4.052530 33 H 3.241593 3.883418 7.410409 2.565924 2.075255 34 H 3.293325 2.292751 6.379813 3.357263 2.058590 35 H 4.400727 4.958613 6.931764 2.533446 5.181144 36 H 4.822403 3.917925 5.456445 3.125658 5.120326 37 H 3.893451 4.631726 7.088363 3.854999 5.911124 38 H 5.145165 4.566462 6.340631 0.976646 2.465611 39 H 6.426972 4.495221 4.501525 2.331780 3.832904 40 H 6.972899 2.577328 2.611570 5.841835 5.044320 41 H 8.347079 5.199730 2.601008 4.762145 5.369176 42 H 5.780784 3.093187 5.749173 4.832931 2.128633 43 H 2.449400 6.824889 11.106590 6.073524 6.613364 44 H 7.958271 6.126309 6.627500 4.578610 3.128740 45 H 4.435313 8.713664 12.651276 6.959324 8.009145 46 H 4.893346 7.393265 10.047547 3.846619 5.986721 47 H 6.780769 10.862223 14.484346 8.413372 9.692514 48 H 7.109452 9.856414 12.292753 6.110996 8.123494 6 7 8 9 10 6 N 0.000000 7 N 5.117049 0.000000 8 N 6.985182 2.255322 0.000000 9 N 7.602970 10.708982 12.824999 0.000000 10 C 3.191193 2.945110 4.383095 10.308058 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556551 12 C 3.571875 2.419616 3.596777 10.385146 1.549792 13 C 4.631423 3.311420 4.125840 11.733437 1.531781 14 C 3.005306 5.365019 6.865233 10.069489 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501103 4.152256 4.297839 12.858912 2.570165 17 C 5.440792 3.592190 4.418238 12.085032 2.544930 18 C 1.375824 5.982560 7.793649 6.859204 4.382381 19 C 6.832218 5.042113 4.744791 14.146635 3.860735 20 C 6.783141 4.579431 4.853508 13.434332 3.840033 21 C 6.065425 2.199277 1.324117 12.360762 3.507281 22 C 2.314956 6.420918 7.943066 7.768021 4.753066 23 C 7.360813 5.196058 4.986825 14.384265 4.326840 24 C 2.448983 6.709299 8.678297 5.391741 5.484772 25 C 6.430919 1.323533 1.353615 11.832933 4.039373 26 C 3.734763 7.909831 9.799191 4.832231 6.781705 27 C 2.828005 6.495703 8.631859 4.832480 5.530432 28 C 4.870183 8.771806 10.742995 3.509818 7.876693 29 C 4.212114 7.515817 9.685673 3.509869 6.824011 30 C 5.063484 8.598204 10.693645 2.592090 7.897694 31 C 6.457880 9.732845 11.845654 1.163535 9.213926 32 H 3.327939 4.925409 5.933544 10.929997 2.141520 33 H 2.999290 2.717540 4.209053 9.418410 2.165571 34 H 4.022736 3.298842 3.917529 11.048329 2.202771 35 H 2.764373 5.292316 7.051413 9.268754 2.819080 36 H 4.039511 5.460190 6.747536 11.021567 2.763150 37 H 3.252156 6.374538 7.830156 10.137810 3.497059 38 H 3.752347 1.945283 4.033723 9.615214 1.929745 39 H 5.199040 3.496122 4.751787 11.357861 2.709179 40 H 7.576643 5.867182 5.274225 15.005310 4.724261 41 H 7.518819 5.168794 5.456923 13.820748 4.711589 42 H 6.403045 3.227062 2.154179 12.973124 3.908244 43 H 3.358837 7.255797 8.682535 7.738173 5.766166 44 H 7.142370 2.102567 2.149672 12.020052 4.873403 45 H 4.093859 8.330783 10.071749 5.636195 7.082061 46 H 2.452294 5.728024 7.917231 5.653431 4.738467 47 H 5.836963 9.733126 11.645961 3.491050 8.862080 48 H 4.845912 7.644483 9.863642 3.491083 7.148685 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892028 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827791 4.486793 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403992 5.861182 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851630 5.829162 20 C 4.740688 4.792128 2.440265 4.674930 6.151900 21 C 4.803756 2.523866 3.402057 5.991562 5.401023 22 C 3.912916 4.503721 6.154437 4.781117 2.437232 23 C 5.074299 5.062672 2.795197 5.183402 6.522050 24 C 4.924530 5.527607 6.982574 5.318035 3.578027 25 C 5.570235 3.465695 4.006467 6.469734 6.135879 26 C 6.153960 6.680176 8.288255 6.583068 4.722115 27 C 5.200638 5.763025 6.971255 5.365774 4.115762 28 C 7.344213 7.806962 9.382601 7.655720 5.970262 29 C 6.562248 7.035174 8.236689 6.632473 5.501280 30 C 7.522310 7.964427 9.362818 7.679858 6.298498 31 C 8.895473 9.287148 10.656588 8.982936 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617988 34 H 2.745414 1.088793 2.861042 4.219342 3.076898 35 H 2.163962 4.187654 3.522282 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786057 3.728874 39 H 3.745913 3.881396 2.131157 3.614596 4.907355 40 H 5.161783 5.049963 3.426966 5.636454 6.479495 41 H 5.623864 5.704642 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711516 6.238388 5.568260 43 H 4.949662 5.364073 7.153253 5.830695 3.498206 44 H 6.419489 4.448443 4.798525 7.183221 6.978369 45 H 6.339647 6.867050 8.569994 6.883374 4.849155 46 H 4.546925 5.148266 6.111347 4.615959 3.708980 47 H 8.285550 8.718875 10.374730 8.627693 6.868256 48 H 7.027537 7.462792 8.476354 6.967883 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620441 6.751668 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090478 6.840306 4.147258 4.709979 22 C 6.648505 7.243156 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880879 7.709710 1.467739 9.232349 9.085538 25 C 4.602855 4.080717 7.279525 5.198142 4.728731 26 C 9.106614 9.076538 2.508201 10.473383 10.449399 27 C 8.053423 7.460774 2.478558 9.350507 8.835491 28 C 10.292959 10.057100 3.777476 11.649484 11.440003 29 C 9.369712 8.619469 3.758539 10.646532 9.979852 30 C 10.414127 9.856158 4.267154 11.731508 11.230773 31 C 11.753715 11.065002 5.695684 13.054161 12.426689 32 H 2.755102 3.856964 4.315350 3.989151 4.830247 33 H 4.123338 4.468701 3.612740 5.446804 5.718627 34 H 2.909168 4.161242 4.713613 4.189131 5.156045 35 H 4.550918 3.809535 4.075187 5.572610 4.968506 36 H 3.362235 2.986496 5.339827 4.149043 3.837181 37 H 4.552827 4.616813 4.323548 5.521910 5.572781 38 H 3.982395 2.866212 4.858416 5.029625 4.178671 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651536 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347962 4.591127 7.109865 3.980627 5.090039 43 H 7.567308 8.279007 2.219687 8.921907 9.548428 44 H 5.483622 4.605686 7.994916 5.958342 5.140057 45 H 9.245785 9.484208 2.740926 10.618021 10.833710 46 H 7.274577 6.487999 2.666022 8.525461 7.850856 47 H 11.234323 11.094271 4.655302 12.600676 12.476551 48 H 9.697002 8.688890 4.628180 10.915246 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711891 8.835076 0.000000 24 C 7.860183 2.536349 9.745356 0.000000 25 C 2.089819 7.649744 5.229716 8.000255 0.000000 26 C 8.956388 3.029934 11.059105 1.403614 9.169587 27 C 7.983123 3.768192 9.669887 1.403619 7.768502 28 C 10.003411 4.411563 12.148239 2.425141 10.004783 29 C 9.138978 4.951278 10.892415 2.426002 8.732969 30 C 10.088563 5.212549 12.075853 2.799651 9.808869 31 C 11.323902 6.617402 13.335199 4.228206 10.894724 32 H 4.797844 4.233772 4.857105 5.688929 5.924604 33 H 3.247296 3.775273 6.101368 4.631231 3.889945 34 H 2.645780 4.497509 5.139778 5.981682 4.132600 35 H 6.304800 4.871530 5.719366 4.864121 6.452123 36 H 5.961840 5.803185 4.322956 6.375275 6.415485 37 H 6.876181 4.697762 5.948908 5.370412 7.496878 38 H 3.671118 5.579699 5.075997 5.536518 3.129238 39 H 4.554460 7.206530 3.375028 7.309973 4.103388 40 H 4.637616 8.530734 2.164087 9.965431 5.932721 41 H 5.520018 9.390064 2.146722 9.746111 5.204141 42 H 1.080769 6.922510 4.803403 8.247745 3.149717 43 H 7.584388 1.081201 9.807965 2.945853 8.443415 44 H 3.135163 8.478643 5.778293 8.578855 1.081215 45 H 9.135397 2.738640 11.322595 2.164555 9.573086 46 H 7.325062 4.028994 8.748641 2.148144 7.001225 47 H 10.886290 5.076644 13.148505 3.409853 10.947125 48 H 9.441277 5.892839 11.027363 3.411068 8.806422 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810330 6.134396 8.076452 7.512758 8.386289 33 H 5.731796 4.911051 6.825697 6.150298 7.008187 34 H 7.024734 6.428042 8.244548 7.740908 8.563098 35 H 6.187771 4.660815 7.125642 5.841449 6.979758 36 H 7.661127 6.340345 8.715500 7.574377 8.680349 37 H 6.510390 5.573817 7.606919 6.818082 7.743795 38 H 6.874860 5.163807 7.721992 6.239817 7.448442 39 H 8.704062 6.881570 9.575425 7.946318 9.241484 40 H 11.149968 10.190621 12.375467 11.514690 12.545630 41 H 11.133066 9.363933 12.047896 10.426388 11.729322 42 H 9.279293 8.531072 10.408249 9.744873 10.622474 43 H 2.927582 4.311141 4.259460 5.312236 5.292632 44 H 9.750862 8.196745 10.477770 9.042721 10.155890 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323054 3.301017 0.000000 34 H 9.926043 2.578045 1.778475 0.000000 35 H 8.219017 3.061664 4.289492 4.727677 0.000000 36 H 9.955259 2.501203 4.743092 4.520061 1.775665 37 H 9.049660 2.483879 4.905980 4.855764 1.774301 38 H 8.613625 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310301 4.507691 4.621309 3.490966 40 H 13.895276 4.521077 6.125993 4.662535 6.452681 41 H 12.859436 5.808498 6.569964 6.159498 5.525945 42 H 11.905636 4.726896 3.641063 2.544244 6.711926 43 H 6.626658 5.172335 4.590753 5.263000 5.934248 44 H 11.147419 6.857701 4.779904 5.184215 7.047454 45 H 4.583086 6.842659 5.943487 7.047658 6.647601 46 H 4.597652 5.563022 4.412849 5.915779 3.817497 47 H 2.673696 8.957245 7.720621 9.090494 8.141757 48 H 2.673387 8.041584 6.636944 8.267060 6.066405 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133830 4.672216 2.394669 0.000000 40 H 4.961204 6.180784 6.006826 4.954205 0.000000 41 H 4.505163 6.274352 4.731616 2.501101 4.303187 42 H 6.195800 7.016085 4.496713 5.224891 4.234245 43 H 6.849197 5.674907 6.556675 8.261232 9.376032 44 H 7.091666 8.242645 3.647985 4.460058 6.724188 45 H 7.970131 6.712341 7.409582 9.223230 11.207135 46 H 5.513679 4.974442 4.242846 5.854030 9.416252 47 H 9.700406 8.515542 8.757533 10.637821 13.290356 48 H 7.821879 7.237661 6.324724 7.910416 11.839937 41 42 43 44 45 41 H 0.000000 42 H 5.989797 0.000000 43 H 10.432957 7.587128 0.000000 44 H 5.409295 4.166864 9.274835 0.000000 45 H 11.589696 9.337808 2.281265 10.236725 0.000000 46 H 8.334646 7.935640 4.777570 7.400952 4.298872 47 H 13.105054 11.246541 4.716193 11.429272 2.459457 48 H 10.351874 10.136263 6.332076 8.995850 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1771550722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228961810 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3610 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2128 1058. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001273 -0.000001728 -0.000001428 2 9 0.000000844 -0.000001202 0.000001027 3 9 -0.000000660 0.000000886 0.000002689 4 8 -0.000000557 0.000000792 0.000000588 5 7 0.000000443 -0.000000457 0.000002131 6 7 0.000000169 -0.000000156 -0.000001414 7 7 -0.000000322 0.000000171 0.000002819 8 7 0.000000130 -0.000000337 0.000004052 9 7 -0.000000742 0.000001254 -0.000003428 10 6 -0.000000034 0.000000061 0.000000595 11 6 0.000000185 -0.000000218 -0.000000622 12 6 0.000000472 -0.000000680 0.000001223 13 6 -0.000000186 0.000000251 0.000001137 14 6 -0.000000381 0.000000554 -0.000001256 15 6 0.000000363 -0.000000639 -0.000001085 16 6 0.000000240 -0.000000374 0.000001364 17 6 -0.000000828 0.000001114 0.000001470 18 6 0.000000626 -0.000000688 -0.000001766 19 6 0.000000069 -0.000000174 0.000001835 20 6 -0.000000996 0.000001332 0.000002019 21 6 0.000000688 -0.000001049 0.000003235 22 6 0.000001139 -0.000001561 -0.000001978 23 6 -0.000000516 0.000000689 0.000002176 24 6 0.000000207 -0.000000303 -0.000002210 25 6 -0.000000005 0.000000100 0.000003635 26 6 0.000000572 -0.000000766 -0.000002829 27 6 -0.000000338 0.000000584 -0.000001884 28 6 0.000000341 -0.000000347 -0.000003213 29 6 -0.000000589 0.000000975 -0.000002164 30 6 -0.000000212 0.000000527 -0.000002859 31 6 -0.000000853 0.000000809 -0.000003005 32 1 0.000000530 -0.000000734 -0.000000573 33 1 0.000000544 -0.000000821 0.000000881 34 1 0.000000944 -0.000001352 0.000001108 35 1 -0.000000737 0.000001073 -0.000001319 36 1 -0.000000587 0.000000837 -0.000000895 37 1 -0.000000218 0.000000351 -0.000002084 38 1 -0.000000601 0.000000799 0.000001286 39 1 -0.000001174 0.000001609 0.000001338 40 1 0.000000454 -0.000000681 0.000001999 41 1 -0.000001457 0.000002001 0.000002283 42 1 0.000000992 -0.000001528 0.000003141 43 1 0.000001529 -0.000002113 -0.000002222 44 1 -0.000000610 0.000000742 0.000004234 45 1 0.000001076 -0.000001449 -0.000003036 46 1 -0.000000647 0.000000952 -0.000001444 47 1 0.000000565 -0.000000757 -0.000003584 48 1 -0.000001150 0.000001653 -0.000001967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004234 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000033 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 46 DE= 2.91D-11 DEPred=-2.15D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00162 0.00270 0.00317 0.00362 0.00625 Eigenvalues --- 0.00702 0.01025 0.01232 0.01452 0.01535 Eigenvalues --- 0.01814 0.01901 0.01917 0.02045 0.02060 Eigenvalues --- 0.02123 0.02130 0.02162 0.02167 0.02173 Eigenvalues --- 0.02183 0.02197 0.02207 0.02212 0.02222 Eigenvalues --- 0.02244 0.02252 0.02258 0.02268 0.02425 Eigenvalues --- 0.02480 0.02511 0.02772 0.03239 0.04057 Eigenvalues --- 0.04904 0.05092 0.05394 0.05611 0.05647 Eigenvalues --- 0.05681 0.05923 0.06266 0.06697 0.06855 Eigenvalues --- 0.07892 0.08508 0.08648 0.09169 0.12653 Eigenvalues --- 0.13986 0.15127 0.15572 0.15959 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16008 0.16016 Eigenvalues --- 0.16064 0.16117 0.16225 0.16330 0.17264 Eigenvalues --- 0.17763 0.19805 0.20591 0.21769 0.22092 Eigenvalues --- 0.22562 0.22752 0.23063 0.23898 0.24164 Eigenvalues --- 0.24427 0.24678 0.24954 0.25006 0.25106 Eigenvalues --- 0.25304 0.25695 0.25850 0.26498 0.27394 Eigenvalues --- 0.27999 0.28725 0.30485 0.31864 0.32091 Eigenvalues --- 0.33008 0.33658 0.34248 0.34444 0.34452 Eigenvalues --- 0.34572 0.34672 0.34899 0.35214 0.35341 Eigenvalues --- 0.35361 0.35389 0.35464 0.35549 0.35557 Eigenvalues --- 0.35661 0.35912 0.35969 0.36182 0.36265 Eigenvalues --- 0.37144 0.40719 0.41710 0.42322 0.42592 Eigenvalues --- 0.43196 0.44604 0.44950 0.45513 0.46068 Eigenvalues --- 0.46531 0.46624 0.47185 0.47429 0.47684 Eigenvalues --- 0.48840 0.49153 0.49711 0.49858 0.52169 Eigenvalues --- 0.52812 0.53757 0.55144 0.56406 0.61173 Eigenvalues --- 0.63472 0.66965 1.25997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.39385432D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61584572D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 -0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 -0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 -0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 -0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 -0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 -0.00000 -0.00000 3.12621 D5 -2.85312 -0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 0.00000 0.00000 0.00000 0.00000 1.34126 D8 3.00616 -0.00000 0.00000 -0.00000 -0.00000 3.00616 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01163 0.00000 0.00000 -0.00000 -0.00000 -1.01163 D11 1.06832 -0.00000 0.00000 -0.00000 -0.00000 1.06832 D12 3.13616 0.00000 0.00000 -0.00000 -0.00000 3.13616 D13 1.94719 0.00000 0.00000 -0.00000 -0.00000 1.94719 D14 -2.25603 -0.00000 0.00000 -0.00000 -0.00000 -2.25604 D15 -0.18820 0.00000 0.00000 -0.00000 -0.00000 -0.18820 D16 -0.02038 -0.00000 0.00000 -0.00000 -0.00000 -0.02038 D17 3.12989 -0.00000 0.00000 -0.00000 -0.00000 3.12989 D18 -2.99384 0.00000 0.00000 0.00000 0.00000 -2.99384 D19 0.15642 0.00000 0.00000 -0.00000 -0.00000 0.15642 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12690 0.00000 0.00000 0.00000 0.00000 3.12690 D22 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D23 -3.12778 -0.00000 0.00000 0.00000 0.00000 -3.12778 D24 -0.00200 -0.00000 0.00000 0.00000 0.00000 -0.00200 D25 3.13252 0.00000 0.00000 -0.00000 -0.00000 3.13252 D26 0.01768 -0.00000 0.00000 0.00000 0.00000 0.01768 D27 -3.13304 0.00000 0.00000 0.00000 0.00000 -3.13304 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D30 -0.93661 0.00000 0.00000 0.00000 0.00000 -0.93661 D31 1.22120 -0.00000 0.00000 0.00000 0.00000 1.22120 D32 -3.01189 0.00000 0.00000 0.00000 0.00000 -3.01189 D33 -3.00727 0.00000 0.00000 0.00000 0.00000 -3.00727 D34 -0.84946 -0.00000 0.00000 0.00000 0.00000 -0.84946 D35 1.20064 0.00000 0.00000 0.00000 0.00000 1.20064 D36 1.16884 -0.00000 0.00000 0.00000 0.00000 1.16884 D37 -2.95654 -0.00000 0.00000 0.00000 0.00000 -2.95653 D38 -0.90643 0.00000 0.00000 0.00000 0.00000 -0.90643 D39 1.23629 -0.00000 0.00000 -0.00000 -0.00000 1.23629 D40 -0.84481 0.00000 0.00000 -0.00000 -0.00000 -0.84481 D41 -2.95508 -0.00000 0.00000 -0.00000 -0.00000 -2.95509 D42 -2.98970 -0.00000 0.00000 -0.00000 -0.00000 -2.98970 D43 1.21239 0.00000 0.00000 -0.00000 -0.00000 1.21239 D44 -0.89788 -0.00000 0.00000 -0.00000 -0.00000 -0.89788 D45 -0.88608 -0.00000 0.00000 -0.00000 -0.00000 -0.88608 D46 -2.96718 -0.00000 0.00000 -0.00000 -0.00000 -2.96718 D47 1.20573 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-2.23765 D66 0.91503 0.00000 0.00000 0.00001 0.00001 0.91504 D67 -0.15531 0.00000 0.00000 0.00001 0.00001 -0.15530 D68 2.99738 0.00000 0.00000 0.00001 0.00001 2.99739 D69 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D70 3.12620 0.00000 0.00000 0.00000 0.00000 3.12620 D71 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D73 -3.12841 -0.00000 0.00000 -0.00000 -0.00000 -3.12841 D74 0.01975 -0.00000 0.00000 -0.00000 -0.00000 0.01975 D75 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13253 0.00000 0.00000 0.00000 0.00000 -3.13253 D77 3.13663 0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D80 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13572 -0.00000 0.00000 0.00000 0.00000 3.13572 D84 -0.00595 -0.00000 0.00000 0.00000 0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12642 D87 3.13051 -0.00000 0.00000 -0.00000 -0.00000 3.13051 D88 0.00113 0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96777 0.00000 0.00000 0.00004 0.00004 -2.96773 D90 0.17586 0.00000 0.00000 0.00004 0.00004 0.17590 D91 0.18838 0.00000 0.00000 0.00004 0.00004 0.18842 D92 -2.95118 0.00000 0.00000 0.00004 0.00004 -2.95114 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 -0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02244 0.00000 0.00000 0.00000 0.00000 0.02244 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.809353D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632919 2.627163 2 9 0 -3.562641 -1.018292 1.751377 3 9 0 -6.953618 -0.906262 -1.480878 4 8 0 -0.769909 0.275700 -1.203496 5 7 0 -2.138933 1.986196 0.764065 6 7 0 1.556363 -1.068368 0.257620 7 7 0 -1.855374 2.696715 -0.349271 8 7 0 -3.726546 3.486160 0.631527 9 7 0 8.613717 0.927781 -1.745951 10 6 0 -1.497854 -0.216112 -0.101702 11 6 0 -0.873061 -1.582479 0.305150 12 6 0 -1.381963 0.793749 1.068172 13 6 0 -2.971753 -0.418652 -0.466328 14 6 0 -0.802274 -2.536196 -0.888766 15 6 0 0.489347 -1.405874 0.914317 16 6 0 -3.934341 -0.803527 0.467705 17 6 0 -3.417783 -0.208122 -1.772173 18 6 0 2.655956 -0.964151 1.077938 19 6 0 -5.274488 -0.974047 0.158770 20 6 0 -4.752335 -0.368054 -2.134219 21 6 0 -3.261076 2.458894 1.325322 22 6 0 2.411910 -1.233585 2.402325 23 6 0 -5.660341 -0.748625 -1.156064 24 6 0 3.943100 -0.572113 0.491573 25 6 0 -2.836253 3.584664 -0.383336 26 6 0 5.139620 -0.645084 1.221742 27 6 0 3.982968 -0.109240 -0.832930 28 6 0 6.342537 -0.258866 0.652471 29 6 0 5.180499 0.278137 -1.414052 30 6 0 6.367933 0.206282 -0.671324 31 6 0 7.605667 0.603758 -1.263605 32 1 0 -1.531022 -2.008840 1.069252 33 1 0 -0.331472 1.063787 1.198724 34 1 0 -1.765587 0.383505 2.000911 35 1 0 -0.133811 -2.135212 -1.652074 36 1 0 -1.794024 -2.674824 -1.327270 37 1 0 -0.424459 -3.511213 -0.570275 38 1 0 -0.985477 1.225344 -1.277963 39 1 0 -2.686378 0.083304 -2.517775 40 1 0 -5.988712 -1.269647 0.918540 41 1 0 -5.088776 -0.202671 -3.151975 42 1 0 -3.687189 2.036030 2.224030 43 1 0 3.095210 -1.209224 3.239883 44 1 0 -2.900713 4.328095 -1.165757 45 1 0 5.137255 -1.017525 2.241115 46 1 0 3.057515 -0.055883 -1.396223 47 1 0 7.264169 -0.319650 1.222224 48 1 0 5.204156 0.637973 -2.437730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545661 4.266736 6.301764 0.000000 5 N 4.998361 3.468238 6.048741 2.944709 0.000000 6 N 2.562172 5.332730 8.687256 3.058254 4.821002 7 N 5.869812 4.596603 6.344609 2.787336 1.350837 8 N 7.094585 4.644461 5.845478 4.734560 2.188144 9 N 9.345229 12.817262 15.677242 9.421885 11.092336 10 C 3.815791 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395722 3.814246 12 C 3.593754 2.916439 6.358540 2.409037 1.444788 13 C 4.998384 2.372116 4.137913 2.423562 2.826791 14 C 3.952735 4.110232 6.391112 2.829640 4.997052 15 C 1.749184 4.155658 7.834814 2.983044 4.293783 16 C 5.235003 1.353551 3.594936 3.737816 3.330746 17 C 6.233254 3.618393 3.615851 2.751130 3.589288 18 C 2.536736 6.255190 9.944587 4.298690 5.638620 19 C 6.554717 2.338541 2.347876 4.869175 4.354436 20 C 7.394373 4.115342 2.358425 4.140094 4.557675 21 C 5.884010 3.516147 5.730087 4.167394 1.340768 22 C 1.712529 6.013763 10.143941 5.040225 5.810427 23 C 7.505943 3.595314 1.342728 4.996780 4.854529 24 C 3.975736 7.623800 11.078839 5.079813 6.603811 25 C 7.016592 5.125607 6.190776 3.986437 2.087555 26 C 4.702765 8.726347 12.394304 6.453848 7.753092 27 C 4.966841 8.027529 10.984716 4.782817 6.664752 28 C 6.077139 9.994842 13.481766 7.370025 8.774286 29 C 6.285548 9.388459 12.191967 5.954133 7.825327 30 C 6.759510 10.294919 13.392417 7.157990 8.808814 31 C 8.184057 11.681278 14.638994 8.382214 10.048872 32 H 2.797431 2.360922 6.092896 3.311163 4.052531 33 H 3.241604 3.883417 7.410410 2.565924 2.075255 34 H 3.293333 2.292751 6.379814 3.357263 2.058590 35 H 4.400723 4.958615 6.931767 2.533445 5.181143 36 H 4.822400 3.917929 5.456447 3.125656 5.120326 37 H 3.893444 4.631728 7.088363 3.854999 5.911124 38 H 5.145172 4.566463 6.340633 0.976646 2.465610 39 H 6.426976 4.495221 4.501525 2.331780 3.832905 40 H 6.972898 2.577328 2.611570 5.841835 5.044321 41 H 8.347080 5.199730 2.601008 4.762144 5.369178 42 H 5.780792 3.093186 5.749172 4.832930 2.128633 43 H 2.449401 6.824887 11.106589 6.073530 6.613368 44 H 7.958280 6.126311 6.627506 4.578608 3.128740 45 H 4.435314 8.713669 12.651277 6.959337 8.009178 46 H 4.893344 7.393246 10.047542 3.846592 5.986652 47 H 6.780769 10.862225 14.484349 8.413381 9.692532 48 H 7.109450 9.856396 12.292749 6.110976 8.123432 6 7 8 9 10 6 N 0.000000 7 N 5.117041 0.000000 8 N 6.985174 2.255322 0.000000 9 N 7.602971 10.708955 12.824968 0.000000 10 C 3.191189 2.945110 4.383094 10.308051 0.000000 11 C 2.483681 4.438998 5.825805 10.025337 1.556551 12 C 3.571867 2.419615 3.596777 10.385128 1.549792 13 C 4.631421 3.311422 4.125840 11.733432 1.531781 14 C 3.005310 5.365018 6.865233 10.069499 2.546780 15 C 1.297569 4.891381 6.464188 8.861623 2.529189 16 C 5.501100 4.152258 4.297840 12.858906 2.570165 17 C 5.440791 3.592193 4.418238 12.085031 2.544930 18 C 1.375824 5.982555 7.793645 6.859204 4.382380 19 C 6.832216 5.042116 4.744793 14.146630 3.860735 20 C 6.783140 4.579435 4.853509 13.434332 3.840033 21 C 6.065417 2.199277 1.324118 12.360734 3.507280 22 C 2.314956 6.420923 7.943070 7.768018 4.753068 23 C 7.360812 5.196061 4.986827 14.384264 4.326840 24 C 2.448983 6.709288 8.678285 5.391740 5.484769 25 C 6.430910 1.323533 1.353615 11.832902 4.039373 26 C 3.734760 7.909844 9.799206 4.832231 6.781709 27 C 2.828009 6.495656 8.631810 4.832480 5.530418 28 C 4.870181 8.771812 10.743002 3.509818 7.876695 29 C 4.212117 7.515769 9.685622 3.509869 6.823998 30 C 5.063485 8.598182 10.693621 2.592090 7.897689 31 C 6.457880 9.732819 11.845625 1.163535 9.213919 32 H 3.327940 4.925410 5.933545 10.929998 2.141520 33 H 2.999280 2.717539 4.209053 9.418387 2.165570 34 H 4.022729 3.298841 3.917530 11.048310 2.202771 35 H 2.764376 5.292314 7.051412 9.268765 2.819080 36 H 4.039513 5.460190 6.747536 11.021576 2.763149 37 H 3.252161 6.374537 7.830155 10.137826 3.497059 38 H 3.752343 1.945282 4.033721 9.615201 1.929746 39 H 5.199039 3.496125 4.751787 11.357861 2.709179 40 H 7.576641 5.867185 5.274227 15.005304 4.724261 41 H 7.518819 5.168799 5.456925 13.820751 4.711589 42 H 6.403038 3.227062 2.154179 12.973098 3.908243 43 H 3.358837 7.255802 8.682540 7.738169 5.766168 44 H 7.142362 2.102567 2.149672 12.020019 4.873402 45 H 4.093853 8.330818 10.071788 5.636195 7.082071 46 H 2.452301 5.727947 7.917154 5.653431 4.738444 47 H 5.836960 9.733145 11.645984 3.491049 8.862085 48 H 4.845916 7.644412 9.863566 3.491083 7.148666 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520749 2.520325 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892026 3.854867 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827793 4.486792 17 C 3.560862 3.635364 1.395886 3.611263 4.890553 18 C 3.665174 4.403988 5.861181 4.277687 2.217225 19 C 4.445691 4.370796 2.449857 4.851632 5.829161 20 C 4.740687 4.792128 2.440265 4.674930 6.151900 21 C 4.803756 2.523866 3.402057 5.991562 5.401022 22 C 3.912916 4.503724 6.154439 4.781115 2.437232 23 C 5.074299 5.062673 2.795197 5.183403 6.522049 24 C 4.924530 5.527598 6.982572 5.318038 3.578027 25 C 5.570234 3.465695 4.006468 6.469734 6.135878 26 C 6.153957 6.680185 8.288258 6.583058 4.722113 27 C 5.200642 5.762991 6.971246 5.365796 4.115764 28 C 7.344211 7.806965 9.382602 7.655715 5.970261 29 C 6.562251 7.035141 8.236681 6.632494 5.501282 30 C 7.522311 7.964412 9.362814 7.679866 6.298498 31 C 8.895474 9.287130 10.656584 8.982945 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187976 2.617987 34 H 2.745415 1.088793 2.861042 4.219343 3.076896 35 H 2.163962 4.187653 3.522284 1.090995 2.739823 36 H 2.169374 4.235438 2.686741 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703103 3.786056 3.728875 39 H 3.745912 3.881397 2.131157 3.614595 4.907356 40 H 5.161782 5.049963 3.426966 5.636456 6.479493 41 H 5.623863 5.704643 3.426534 5.379735 7.006989 42 H 4.969409 2.862400 3.711515 6.238388 5.568259 43 H 4.949662 5.364076 7.153254 5.830693 3.498206 44 H 6.419488 4.448442 4.798527 7.183221 6.978368 45 H 6.339640 6.867075 8.570000 6.883351 4.849150 46 H 4.546933 5.148212 6.111332 4.615999 3.708984 47 H 8.285547 8.718888 10.374734 8.627681 6.868254 48 H 7.027543 7.462746 8.476341 6.967915 6.135385 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620438 6.751669 0.000000 19 C 1.385825 2.786133 7.983540 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090478 6.840301 4.147259 4.709980 22 C 6.648504 7.243158 1.373373 8.011343 8.523836 23 C 2.370383 2.387635 8.613827 1.388700 1.387839 24 C 7.880875 7.709710 1.467739 9.232347 9.085538 25 C 4.602857 4.080720 7.279520 5.198145 4.728735 26 C 9.106615 9.076542 2.508200 10.473384 10.449401 27 C 8.053413 7.460769 2.478558 9.350499 8.835488 28 C 10.292959 10.057103 3.777476 11.649484 11.440006 29 C 9.369702 8.619464 3.758539 10.646525 9.979849 30 C 10.414122 9.856157 4.267154 11.731504 11.230773 31 C 11.753709 11.065001 5.695683 13.054157 12.426689 32 H 2.755101 3.856961 4.315350 3.989149 4.830244 33 H 4.123337 4.468702 3.612735 5.446804 5.718627 34 H 2.909168 4.161243 4.713608 4.189131 5.156045 35 H 4.550921 3.809537 4.075188 5.572613 4.968508 36 H 3.362238 2.986494 5.339827 4.149046 3.837181 37 H 4.552828 4.616813 4.323550 5.521911 5.572780 38 H 3.982395 2.866214 4.858416 5.029626 4.178673 39 H 3.355141 1.084345 6.524328 3.870426 2.149189 40 H 2.154289 3.869942 8.651534 1.083857 3.414797 41 H 3.846535 2.167049 8.857364 3.404489 1.084607 42 H 3.347961 4.591126 7.109860 3.980625 5.090038 43 H 7.567308 8.279009 2.219687 8.921906 9.548429 44 H 5.483624 4.605689 7.994912 5.958346 5.140062 45 H 9.245790 9.484213 2.740925 10.618024 10.833713 46 H 7.274562 6.487989 2.666023 8.525450 7.850850 47 H 11.234326 11.094276 4.655301 12.600678 12.476555 48 H 9.696989 8.688882 4.628180 10.915236 10.011788 21 22 23 24 25 21 C 0.000000 22 C 6.853985 0.000000 23 C 4.711892 8.835076 0.000000 24 C 7.860172 2.536348 9.745355 0.000000 25 C 2.089820 7.649749 5.229720 8.000243 0.000000 26 C 8.956401 3.029936 11.059107 1.403614 9.169602 27 C 7.983079 3.768189 9.669883 1.403619 7.768452 28 C 10.003416 4.411563 12.148240 2.425141 10.004789 29 C 9.138932 4.951275 10.892411 2.426002 8.732916 30 C 10.088542 5.212547 12.075851 2.799650 9.808845 31 C 11.323877 6.617400 13.335197 4.228205 10.894695 32 H 4.797845 4.233772 4.857103 5.688929 5.924604 33 H 3.247296 3.775278 6.101369 4.631220 3.889944 34 H 2.645780 4.497510 5.139778 5.981673 4.132600 35 H 6.304799 4.871528 5.719369 4.864124 6.452122 36 H 5.961841 5.803183 4.322957 6.375278 6.415485 37 H 6.876181 4.697758 5.948908 5.370419 7.496877 38 H 3.671116 5.579704 5.075999 5.536513 3.129236 39 H 4.554459 7.206534 3.375028 7.309974 4.103390 40 H 4.637617 8.530731 2.164087 9.965427 5.932725 41 H 5.520019 9.390066 2.146722 9.746112 5.204145 42 H 1.080769 6.922513 4.803401 8.247735 3.149717 43 H 7.584393 1.081201 9.807965 2.945851 8.443420 44 H 3.135163 8.478647 5.778298 8.578843 1.081215 45 H 9.135433 2.738645 11.322597 2.164555 9.573125 46 H 7.324992 4.028990 8.748634 2.148145 7.001145 47 H 10.886310 5.076646 13.148507 3.409852 10.947147 48 H 9.441211 5.892834 11.027357 3.411068 8.806344 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810327 6.134400 8.076450 7.512762 8.386290 33 H 5.731808 4.911008 6.825701 6.150258 7.008168 34 H 7.024740 6.428011 8.244549 7.740877 8.563083 35 H 6.187760 4.660840 7.125636 5.841473 6.979766 36 H 7.661118 6.340365 8.715495 7.574397 8.680356 37 H 6.510376 5.573851 7.606911 6.818115 7.743808 38 H 6.874870 5.163779 7.721997 6.239791 7.448432 39 H 8.704067 6.881566 9.575429 7.946315 9.241485 40 H 11.149968 10.190613 12.375466 11.514682 12.545625 41 H 11.133068 9.363933 12.047899 10.426388 11.729324 42 H 9.279306 8.531031 10.408254 9.744831 10.622454 43 H 2.927586 4.311135 4.259461 5.312229 5.292628 44 H 9.750878 8.196693 10.477778 9.042666 10.155865 45 H 1.085283 3.406921 2.133555 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323033 3.301018 0.000000 34 H 9.926025 2.578047 1.778475 0.000000 35 H 8.219026 3.061664 4.289489 4.727677 0.000000 36 H 9.955268 2.501204 4.743091 4.520063 1.775665 37 H 9.049675 2.483879 4.905979 4.855764 1.774301 38 H 8.613614 4.033236 2.566671 3.473943 3.486923 39 H 10.381234 4.310299 4.507692 4.621309 3.490967 40 H 13.895271 4.521075 6.125993 4.662535 6.452684 41 H 12.859438 5.808495 6.569965 6.159499 5.525947 42 H 11.905612 4.726896 3.641064 2.544244 6.711925 43 H 6.626653 5.172335 4.590758 5.263001 5.934246 44 H 11.147389 6.857702 4.779903 5.184215 7.047453 45 H 4.583086 6.842653 5.943519 7.047681 6.647578 46 H 4.597651 5.563029 4.412782 5.915733 3.817543 47 H 2.673696 8.957241 7.720636 9.090505 8.141743 48 H 2.673387 8.041590 6.636888 8.267018 6.066441 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983402 4.821881 0.000000 39 H 3.133827 4.672214 2.394671 0.000000 40 H 4.961208 6.180785 6.006827 4.954205 0.000000 41 H 4.505161 6.274351 4.731618 2.501101 4.303187 42 H 6.195801 7.016086 4.496711 5.224890 4.234243 43 H 6.849196 5.674903 6.556681 8.261236 9.376030 44 H 7.091666 8.242644 3.647983 4.460061 6.724192 45 H 7.970109 6.712306 7.409603 9.223236 11.207137 46 H 5.513714 4.974499 4.242796 5.854021 9.416241 47 H 9.700394 8.515523 8.757546 10.637827 13.290357 48 H 7.821910 7.237709 6.324683 7.910410 11.839926 41 42 43 44 45 41 H 0.000000 42 H 5.989796 0.000000 43 H 10.432959 7.587132 0.000000 44 H 5.409300 4.166865 9.274840 0.000000 45 H 11.589699 9.337843 2.281279 10.236765 0.000000 46 H 8.334643 7.935576 4.777562 7.400869 4.298872 47 H 13.105059 11.246559 4.716197 11.429296 2.459458 48 H 10.351873 10.136201 6.332067 8.995766 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1774544950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1231955937 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2266 83. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001242 -0.000001745 -0.000001367 2 9 0.000000828 -0.000001209 0.000001041 3 9 -0.000000648 0.000000885 0.000002690 4 8 -0.000000514 0.000000706 0.000000644 5 7 0.000000298 -0.000000625 0.000002490 6 7 0.000000035 -0.000000164 -0.000001370 7 7 -0.000000061 0.000000210 0.000002541 8 7 0.000000386 -0.000000663 0.000004134 9 7 -0.000000874 0.000001208 -0.000003377 10 6 -0.000000040 0.000000013 0.000000517 11 6 0.000000131 -0.000000172 -0.000000627 12 6 0.000000574 -0.000000784 0.000001198 13 6 -0.000000255 0.000000273 0.000001138 14 6 -0.000000377 0.000000528 -0.000001296 15 6 0.000000591 -0.000000595 -0.000001172 16 6 0.000000206 -0.000000354 0.000001279 17 6 -0.000000783 0.000001113 0.000001529 18 6 0.000000396 -0.000000745 -0.000001915 19 6 0.000000201 -0.000000182 0.000001947 20 6 -0.000000957 0.000001351 0.000001990 21 6 0.000000470 -0.000000729 0.000003074 22 6 0.000001149 -0.000001574 -0.000001846 23 6 -0.000000609 0.000000682 0.000002151 24 6 0.000000290 -0.000000294 -0.000002149 25 6 -0.000000393 0.000000325 0.000003795 26 6 0.000000703 -0.000000747 -0.000002747 27 6 -0.000000368 0.000000628 -0.000002104 28 6 0.000000275 -0.000000371 -0.000003087 29 6 -0.000000637 0.000000932 -0.000002183 30 6 -0.000000304 0.000000513 -0.000002864 31 6 -0.000000552 0.000000899 -0.000003123 32 1 0.000000562 -0.000000731 -0.000000580 33 1 0.000000576 -0.000000801 0.000000893 34 1 0.000000924 -0.000001340 0.000001090 35 1 -0.000000742 0.000001068 -0.000001304 36 1 -0.000000566 0.000000839 -0.000000879 37 1 -0.000000225 0.000000368 -0.000002082 38 1 -0.000000640 0.000000840 0.000001284 39 1 -0.000001170 0.000001619 0.000001341 40 1 0.000000437 -0.000000688 0.000001989 41 1 -0.000001477 0.000002009 0.000002254 42 1 0.000001080 -0.000001486 0.000003028 43 1 0.000001555 -0.000002112 -0.000002182 44 1 -0.000000561 0.000000696 0.000004240 45 1 0.000001061 -0.000001402 -0.000003032 46 1 -0.000000641 0.000000906 -0.000001430 47 1 0.000000578 -0.000000725 -0.000003557 48 1 -0.000001152 0.000001623 -0.000002004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004240 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000047 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 47 DE= -1.77D-11 DEPred=-7.81D-12 R= 2.27D+00 Trust test= 2.27D+00 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00139 0.00219 0.00342 0.00364 0.00640 Eigenvalues --- 0.00696 0.01029 0.01254 0.01447 0.01536 Eigenvalues --- 0.01815 0.01900 0.01921 0.02045 0.02061 Eigenvalues --- 0.02123 0.02130 0.02166 0.02168 0.02176 Eigenvalues --- 0.02183 0.02197 0.02207 0.02216 0.02223 Eigenvalues --- 0.02244 0.02252 0.02259 0.02268 0.02422 Eigenvalues --- 0.02479 0.02510 0.02774 0.03229 0.04066 Eigenvalues --- 0.04903 0.05127 0.05415 0.05621 0.05648 Eigenvalues --- 0.05680 0.05914 0.06267 0.06705 0.06841 Eigenvalues --- 0.07899 0.08530 0.08656 0.09179 0.12701 Eigenvalues --- 0.14569 0.15132 0.15543 0.15961 0.15997 Eigenvalues --- 0.16000 0.16005 0.16006 0.16009 0.16016 Eigenvalues --- 0.16062 0.16119 0.16241 0.16330 0.17242 Eigenvalues --- 0.17848 0.19840 0.20598 0.21779 0.22089 Eigenvalues --- 0.22582 0.22762 0.23225 0.23958 0.24169 Eigenvalues --- 0.24497 0.24700 0.24955 0.25003 0.25120 Eigenvalues --- 0.25294 0.25723 0.25901 0.26528 0.27441 Eigenvalues --- 0.27990 0.28697 0.30509 0.31927 0.32191 Eigenvalues --- 0.33012 0.33694 0.34248 0.34452 0.34461 Eigenvalues --- 0.34607 0.34679 0.34891 0.35297 0.35341 Eigenvalues --- 0.35361 0.35409 0.35471 0.35550 0.35576 Eigenvalues --- 0.35674 0.35918 0.35977 0.36201 0.36293 Eigenvalues --- 0.37188 0.41153 0.41770 0.42342 0.42647 Eigenvalues --- 0.43206 0.44650 0.45015 0.45558 0.46121 Eigenvalues --- 0.46546 0.46758 0.47317 0.47438 0.47742 Eigenvalues --- 0.49099 0.49266 0.49768 0.50057 0.52199 Eigenvalues --- 0.53032 0.53826 0.55498 0.56433 0.61235 Eigenvalues --- 0.63514 0.67127 1.26230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.96817895D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34640 0.65360 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 -0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 0.00000 -0.00000 2.50222 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 -0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 -0.00000 0.00000 -0.00000 1.56207 A2 1.85976 -0.00000 -0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 -0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 -0.00000 0.00000 -0.00000 1.79110 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 -0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 0.00000 0.00000 -0.00000 0.00000 1.90962 A14 1.91537 0.00000 -0.00000 0.00000 -0.00000 1.91537 A15 1.94105 0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 -0.00000 -0.00000 0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 -0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 -0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 0.00000 -0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 -0.00000 0.00000 -0.00000 0.00000 1.89988 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 -0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 -0.00000 -0.00000 0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 -0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 -0.00000 0.00000 1.89371 A36 1.98367 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0.00000 1.92665 A55 2.14139 -0.00000 -0.00000 0.00000 -0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 0.00000 1.92151 A58 2.10887 0.00000 -0.00000 -0.00000 -0.00000 2.10887 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25274 A60 2.06872 0.00000 -0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 -0.00000 -0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07581 0.00000 -0.00000 -0.00000 -0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 -0.00000 0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 -0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 0.00000 2.10808 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07533 0.00000 -0.00000 0.00000 -0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 0.00000 2.10859 A73 2.07375 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-3.13838 D115 3.13886 0.00000 -0.00000 0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.607684D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632915 2.627162 2 9 0 -3.562643 -1.018301 1.751372 3 9 0 -6.953615 -0.906260 -1.480888 4 8 0 -0.769909 0.275709 -1.203490 5 7 0 -2.138940 1.986194 0.764075 6 7 0 1.556364 -1.068367 0.257618 7 7 0 -1.855381 2.696718 -0.349258 8 7 0 -3.726556 3.486155 0.631544 9 7 0 8.613722 0.927763 -1.745959 10 6 0 -1.497854 -0.216109 -0.101700 11 6 0 -0.873060 -1.582477 0.305147 12 6 0 -1.381967 0.793748 1.068178 13 6 0 -2.971752 -0.418649 -0.466329 14 6 0 -0.802271 -2.536189 -0.888772 15 6 0 0.489348 -1.405872 0.914315 16 6 0 -3.934341 -0.803530 0.467701 17 6 0 -3.417781 -0.208114 -1.772174 18 6 0 2.655958 -0.964149 1.077937 19 6 0 -5.274487 -0.974050 0.158763 20 6 0 -4.752332 -0.368046 -2.134223 21 6 0 -3.261084 2.458888 1.325334 22 6 0 2.411910 -1.233580 2.402325 23 6 0 -5.660339 -0.748623 -1.156071 24 6 0 3.943102 -0.572113 0.491571 25 6 0 -2.836263 3.584666 -0.383320 26 6 0 5.139617 -0.645054 1.221751 27 6 0 3.982975 -0.109274 -0.832943 28 6 0 6.342535 -0.258841 0.652478 29 6 0 5.180508 0.278098 -1.414067 30 6 0 6.367936 0.206273 -0.671329 31 6 0 7.605671 0.603743 -1.263611 32 1 0 -1.531020 -2.008842 1.069247 33 1 0 -0.331477 1.063787 1.198733 34 1 0 -1.765591 0.383499 2.000915 35 1 0 -0.133809 -2.135202 -1.652079 36 1 0 -1.794021 -2.674817 -1.327276 37 1 0 -0.424454 -3.511206 -0.570285 38 1 0 -0.985479 1.225353 -1.277955 39 1 0 -2.686375 0.083317 -2.517773 40 1 0 -5.988713 -1.269655 0.918530 41 1 0 -5.088772 -0.202659 -3.151979 42 1 0 -3.687195 2.036020 2.224040 43 1 0 3.095209 -1.209220 3.239883 44 1 0 -2.900723 4.328100 -1.165737 45 1 0 5.137249 -1.017466 2.241134 46 1 0 3.057526 -0.055939 -1.396244 47 1 0 7.264164 -0.319600 1.222240 48 1 0 5.204168 0.637908 -2.437754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545657 4.266736 6.301764 0.000000 5 N 4.998355 3.468238 6.048739 2.944710 0.000000 6 N 2.562172 5.332733 8.687257 3.058255 4.821007 7 N 5.869807 4.596602 6.344606 2.787337 1.350837 8 N 7.094579 4.644460 5.845476 4.734562 2.188144 9 N 9.345230 12.817268 15.677241 9.421888 11.092352 10 C 3.815788 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395721 3.814246 12 C 3.593748 2.916439 6.358539 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826790 14 C 3.952738 4.110231 6.391111 2.829641 4.997052 15 C 1.749184 4.155660 7.834814 2.983043 4.293783 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233253 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255193 9.944588 4.298688 5.638623 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394373 4.115342 2.358425 4.140094 4.557674 21 C 5.884005 3.516147 5.730087 4.167395 1.340768 22 C 1.712529 6.013765 10.143941 5.040221 5.810425 23 C 7.505944 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623803 11.078839 5.079813 6.603818 25 C 7.016586 5.125606 6.190772 3.986438 2.087555 26 C 4.702765 8.726348 12.394303 6.453844 7.753085 27 C 4.966843 8.027538 10.984718 4.782826 6.664780 28 C 6.077139 9.994843 13.481765 7.370021 8.774283 29 C 6.285550 9.388468 12.191969 5.954141 7.825356 30 C 6.759510 10.294924 13.392417 7.157992 8.808827 31 C 8.184058 11.681284 14.638994 8.382217 10.048887 32 H 2.797431 2.360922 6.092898 3.311163 4.052530 33 H 3.241597 3.883418 7.410409 2.565924 2.075255 34 H 3.293328 2.292751 6.379814 3.357263 2.058590 35 H 4.400725 4.958614 6.931765 2.533446 5.181144 36 H 4.822402 3.917926 5.456446 3.125658 5.120326 37 H 3.893448 4.631727 7.088363 3.854999 5.911124 38 H 5.145168 4.566462 6.340631 0.976646 2.465611 39 H 6.426974 4.495221 4.501525 2.331780 3.832905 40 H 6.972899 2.577328 2.611570 5.841835 5.044320 41 H 8.347080 5.199730 2.601008 4.762145 5.369177 42 H 5.780787 3.093187 5.749174 4.832931 2.128633 43 H 2.449400 6.824889 11.106590 6.073526 6.613366 44 H 7.958275 6.126309 6.627501 4.578609 3.128740 45 H 4.435313 8.713666 12.651277 6.959328 8.009156 46 H 4.893345 7.393258 10.047545 3.846609 5.986697 47 H 6.780769 10.862224 14.484347 8.413375 9.692520 48 H 7.109451 9.856408 12.292751 6.110989 8.123473 6 7 8 9 10 6 N 0.000000 7 N 5.117047 0.000000 8 N 6.985180 2.255322 0.000000 9 N 7.602970 10.708973 12.824989 0.000000 10 C 3.191191 2.945110 4.383095 10.308055 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556551 12 C 3.571872 2.419616 3.596777 10.385140 1.549792 13 C 4.631422 3.311420 4.125840 11.733435 1.531781 14 C 3.005308 5.365019 6.865233 10.069492 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501102 4.152256 4.297839 12.858910 2.570165 17 C 5.440791 3.592191 4.418238 12.085031 2.544930 18 C 1.375824 5.982559 7.793648 6.859204 4.382381 19 C 6.832218 5.042113 4.744792 14.146633 3.860735 20 C 6.783140 4.579432 4.853509 13.434331 3.840033 21 C 6.065422 2.199277 1.324118 12.360752 3.507281 22 C 2.314956 6.420921 7.943068 7.768020 4.753067 23 C 7.360812 5.196058 4.986826 14.384264 4.326840 24 C 2.448983 6.709296 8.678293 5.391740 5.484771 25 C 6.430916 1.323533 1.353615 11.832923 4.039373 26 C 3.734762 7.909836 9.799197 4.832231 6.781707 27 C 2.828007 6.495687 8.631842 4.832480 5.530427 28 C 4.870182 8.771809 10.742998 3.509818 7.876694 29 C 4.212115 7.515801 9.685656 3.509869 6.824006 30 C 5.063484 8.598197 10.693637 2.592090 7.897692 31 C 6.457880 9.732836 11.845644 1.163535 9.213923 32 H 3.327939 4.925409 5.933544 10.929997 2.141520 33 H 2.999287 2.717540 4.209053 9.418402 2.165571 34 H 4.022733 3.298841 3.917529 11.048322 2.202771 35 H 2.764374 5.292315 7.051413 9.268757 2.819080 36 H 4.039512 5.460190 6.747536 11.021570 2.763150 37 H 3.252158 6.374537 7.830156 10.137815 3.497059 38 H 3.752346 1.945282 4.033722 9.615209 1.929745 39 H 5.199039 3.496123 4.751788 11.357860 2.709179 40 H 7.576642 5.867182 5.274225 15.005307 4.724261 41 H 7.518818 5.168795 5.456925 13.820748 4.711589 42 H 6.403042 3.227062 2.154179 12.973114 3.908244 43 H 3.358837 7.255800 8.682538 7.738172 5.766167 44 H 7.142368 2.102567 2.149672 12.020042 4.873402 45 H 4.093857 8.330796 10.071763 5.636195 7.082064 46 H 2.452296 5.727998 7.917205 5.653431 4.738459 47 H 5.836962 9.733133 11.645970 3.491050 8.862081 48 H 4.845913 7.644459 9.863616 3.491083 7.148678 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827792 4.486793 17 C 3.560862 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403991 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851631 5.829162 20 C 4.740687 4.792128 2.440265 4.674930 6.151900 21 C 4.803756 2.523866 3.402058 5.991562 5.401023 22 C 3.912916 4.503722 6.154438 4.781116 2.437232 23 C 5.074299 5.062673 2.795197 5.183402 6.522049 24 C 4.924530 5.527604 6.982573 5.318036 3.578027 25 C 5.570234 3.465695 4.006467 6.469734 6.135879 26 C 6.153959 6.680180 8.288256 6.583065 4.722114 27 C 5.200639 5.763013 6.971252 5.365782 4.115763 28 C 7.344212 7.806963 9.382601 7.655718 5.970262 29 C 6.562249 7.035162 8.236686 6.632480 5.501281 30 C 7.522310 7.964422 9.362816 7.679860 6.298498 31 C 8.895473 9.287141 10.656586 8.982938 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617988 34 H 2.745415 1.088793 2.861042 4.219342 3.076897 35 H 2.163962 4.187654 3.522283 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786056 3.728875 39 H 3.745912 3.881397 2.131157 3.614595 4.907355 40 H 5.161783 5.049963 3.426966 5.636455 6.479494 41 H 5.623863 5.704643 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711516 6.238388 5.568260 43 H 4.949662 5.364074 7.153253 5.830694 3.498206 44 H 6.419488 4.448443 4.798525 7.183221 6.978369 45 H 6.339644 6.867059 8.569996 6.883366 4.849153 46 H 4.546928 5.148247 6.111342 4.615973 3.708981 47 H 8.285549 8.718880 10.374731 8.627689 6.868255 48 H 7.027539 7.462776 8.476349 6.967894 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620440 6.751668 0.000000 19 C 1.385825 2.786133 7.983541 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090479 6.840304 4.147258 4.709980 22 C 6.648505 7.243157 1.373373 8.011344 8.523836 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880877 7.709710 1.467739 9.232348 9.085538 25 C 4.602855 4.080718 7.279524 5.198142 4.728733 26 C 9.106615 9.076539 2.508201 10.473383 10.449399 27 C 8.053419 7.460772 2.478558 9.350504 8.835490 28 C 10.292959 10.057101 3.777476 11.649484 11.440004 29 C 9.369708 8.619467 3.758539 10.646529 9.979851 30 C 10.414126 9.856157 4.267154 11.731506 11.230773 31 C 11.753712 11.065001 5.695683 13.054159 12.426688 32 H 2.755102 3.856963 4.315350 3.989150 4.830246 33 H 4.123337 4.468702 3.612739 5.446804 5.718627 34 H 2.909168 4.161243 4.713612 4.189131 5.156045 35 H 4.550919 3.809536 4.075187 5.572611 4.968506 36 H 3.362236 2.986495 5.339827 4.149044 3.837181 37 H 4.552827 4.616813 4.323549 5.521910 5.572780 38 H 3.982395 2.866212 4.858416 5.029624 4.178671 39 H 3.355141 1.084345 6.524327 3.870426 2.149189 40 H 2.154289 3.869942 8.651536 1.083857 3.414797 41 H 3.846535 2.167049 8.857364 3.404489 1.084607 42 H 3.347963 4.591128 7.109863 3.980627 5.090040 43 H 7.567309 8.279008 2.219687 8.921907 9.548428 44 H 5.483622 4.605687 7.994916 5.958343 5.140058 45 H 9.245787 9.484209 2.740926 10.618022 10.833711 46 H 7.274572 6.487995 2.666023 8.525457 7.850854 47 H 11.234324 11.094273 4.655301 12.600677 12.476552 48 H 9.696997 8.688887 4.628180 10.915243 10.011791 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711892 8.835076 0.000000 24 C 7.860179 2.536349 9.745355 0.000000 25 C 2.089820 7.649747 5.229717 8.000251 0.000000 26 C 8.956392 3.029935 11.059106 1.403614 9.169593 27 C 7.983108 3.768191 9.669885 1.403619 7.768485 28 C 10.003413 4.411563 12.148239 2.425141 10.004786 29 C 9.138962 4.951277 10.892413 2.426002 8.732951 30 C 10.088556 5.212549 12.075852 2.799651 9.808861 31 C 11.323894 6.617401 13.335197 4.228206 10.894714 32 H 4.797844 4.233772 4.857105 5.688929 5.924604 33 H 3.247296 3.775275 6.101369 4.631227 3.889945 34 H 2.645779 4.497509 5.139778 5.981679 4.132600 35 H 6.304800 4.871529 5.719367 4.864122 6.452123 36 H 5.961841 5.803184 4.322956 6.375276 6.415485 37 H 6.876181 4.697760 5.948908 5.370414 7.496878 38 H 3.671117 5.579701 5.075997 5.536517 3.129238 39 H 4.554460 7.206531 3.375028 7.309973 4.103389 40 H 4.637617 8.530733 2.164087 9.965430 5.932722 41 H 5.520019 9.390065 2.146722 9.746111 5.204143 42 H 1.080769 6.922511 4.803404 8.247742 3.149717 43 H 7.584390 1.081201 9.807965 2.945852 8.443418 44 H 3.135163 8.478645 5.778294 8.578852 1.081215 45 H 9.135410 2.738641 11.322596 2.164555 9.573100 46 H 7.325038 4.028993 8.748638 2.148144 7.001198 47 H 10.886297 5.076645 13.148505 3.409853 10.947133 48 H 9.441255 5.892837 11.027361 3.411068 8.806396 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810329 6.134397 8.076451 7.512759 8.386290 33 H 5.731801 4.911036 6.825699 6.150284 7.008181 34 H 7.024736 6.428032 8.244549 7.740897 8.563093 35 H 6.187767 4.660824 7.125640 5.841457 6.979761 36 H 7.661124 6.340352 8.715498 7.574384 8.680351 37 H 6.510385 5.573829 7.606916 6.818093 7.743800 38 H 6.874864 5.163798 7.721994 6.239809 7.448439 39 H 8.704064 6.881568 9.575426 7.946317 9.241484 40 H 11.149969 10.190618 12.375467 11.514688 12.545628 41 H 11.133066 9.363933 12.047897 10.426388 11.729322 42 H 9.279298 8.531058 10.408250 9.744859 10.622467 43 H 2.927584 4.311139 4.259461 5.312234 5.292631 44 H 9.750868 8.196728 10.477774 9.042703 10.155882 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323046 3.301018 0.000000 34 H 9.926036 2.578046 1.778475 0.000000 35 H 8.219020 3.061664 4.289491 4.727677 0.000000 36 H 9.955262 2.501203 4.743092 4.520062 1.775665 37 H 9.049665 2.483879 4.905979 4.855764 1.774301 38 H 8.613621 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310300 4.507692 4.621309 3.490966 40 H 13.895274 4.521076 6.125993 4.662535 6.452682 41 H 12.859436 5.808497 6.569964 6.159499 5.525946 42 H 11.905628 4.726896 3.641063 2.544244 6.711926 43 H 6.626656 5.172335 4.590755 5.263001 5.934247 44 H 11.147410 6.857701 4.779904 5.184215 7.047454 45 H 4.583086 6.842657 5.943498 7.047666 6.647593 46 H 4.597651 5.563024 4.412826 5.915763 3.817513 47 H 2.673696 8.957243 7.720626 9.090498 8.141752 48 H 2.673387 8.041586 6.636925 8.267046 6.066417 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133828 4.672215 2.394670 0.000000 40 H 4.961206 6.180784 6.006826 4.954205 0.000000 41 H 4.505162 6.274351 4.731616 2.501101 4.303187 42 H 6.195801 7.016086 4.496713 5.224892 4.234245 43 H 6.849196 5.674905 6.556678 8.261233 9.376032 44 H 7.091666 8.242645 3.647985 4.460059 6.724188 45 H 7.970124 6.712329 7.409590 9.223232 11.207136 46 H 5.513691 4.974462 4.242829 5.854026 9.416248 47 H 9.700402 8.515535 8.757538 10.637822 13.290357 48 H 7.821890 7.237678 6.324710 7.910414 11.839933 41 42 43 44 45 41 H 0.000000 42 H 5.989798 0.000000 43 H 10.432958 7.587130 0.000000 44 H 5.409296 4.166864 9.274838 0.000000 45 H 11.589697 9.337820 2.281270 10.236740 0.000000 46 H 8.334645 7.935618 4.777567 7.400924 4.298872 47 H 13.105055 11.246547 4.716194 11.429282 2.459457 48 H 10.351873 10.136241 6.332073 8.995822 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772540575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1229951639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1466 488. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001253 -0.000001735 -0.000001392 2 9 0.000000841 -0.000001206 0.000001023 3 9 -0.000000660 0.000000886 0.000002688 4 8 -0.000000540 0.000000765 0.000000582 5 7 0.000000408 -0.000000563 0.000002309 6 7 0.000000157 -0.000000166 -0.000001386 7 7 -0.000000191 0.000000209 0.000002657 8 7 0.000000303 -0.000000472 0.000004021 9 7 -0.000000817 0.000001228 -0.000003392 10 6 -0.000000024 0.000000039 0.000000564 11 6 0.000000178 -0.000000225 -0.000000606 12 6 0.000000512 -0.000000744 0.000001200 13 6 -0.000000195 0.000000263 0.000001165 14 6 -0.000000383 0.000000556 -0.000001256 15 6 0.000000436 -0.000000612 -0.000001132 16 6 0.000000220 -0.000000372 0.000001366 17 6 -0.000000834 0.000001117 0.000001454 18 6 0.000000563 -0.000000686 -0.000001829 19 6 0.000000092 -0.000000173 0.000001842 20 6 -0.000000996 0.000001335 0.000002015 21 6 0.000000545 -0.000000876 0.000003176 22 6 0.000001150 -0.000001563 -0.000001961 23 6 -0.000000523 0.000000685 0.000002183 24 6 0.000000207 -0.000000303 -0.000002200 25 6 -0.000000241 0.000000209 0.000003751 26 6 0.000000567 -0.000000765 -0.000002807 27 6 -0.000000376 0.000000573 -0.000001891 28 6 0.000000319 -0.000000385 -0.000003087 29 6 -0.000000702 0.000000966 -0.000002220 30 6 -0.000000312 0.000000491 -0.000002809 31 6 -0.000000538 0.000000912 -0.000003156 32 1 0.000000526 -0.000000732 -0.000000575 33 1 0.000000563 -0.000000806 0.000000881 34 1 0.000000933 -0.000001351 0.000001116 35 1 -0.000000736 0.000001075 -0.000001318 36 1 -0.000000586 0.000000837 -0.000000894 37 1 -0.000000219 0.000000358 -0.000002084 38 1 -0.000000614 0.000000818 0.000001296 39 1 -0.000001166 0.000001615 0.000001337 40 1 0.000000456 -0.000000683 0.000001996 41 1 -0.000001459 0.000002004 0.000002280 42 1 0.000001027 -0.000001529 0.000003107 43 1 0.000001537 -0.000002113 -0.000002211 44 1 -0.000000580 0.000000708 0.000004244 45 1 0.000001072 -0.000001427 -0.000003037 46 1 -0.000000634 0.000000933 -0.000001441 47 1 0.000000589 -0.000000736 -0.000003574 48 1 -0.000001135 0.000001643 -0.000001997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004244 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000010 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 48 DE= 6.82D-12 DEPred=-1.61D-11 R=-4.24D-01 Trust test=-4.24D-01 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00159 0.00240 0.00329 0.00359 0.00630 Eigenvalues --- 0.00699 0.01027 0.01236 0.01446 0.01536 Eigenvalues --- 0.01814 0.01902 0.01920 0.02045 0.02060 Eigenvalues --- 0.02123 0.02130 0.02164 0.02168 0.02173 Eigenvalues --- 0.02183 0.02197 0.02207 0.02213 0.02222 Eigenvalues --- 0.02244 0.02252 0.02259 0.02268 0.02423 Eigenvalues --- 0.02483 0.02511 0.02771 0.03235 0.04063 Eigenvalues --- 0.04905 0.05113 0.05397 0.05614 0.05648 Eigenvalues --- 0.05680 0.05921 0.06265 0.06700 0.06843 Eigenvalues --- 0.07903 0.08516 0.08655 0.09173 0.12666 Eigenvalues --- 0.14091 0.15105 0.15609 0.15961 0.15996 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16016 Eigenvalues --- 0.16067 0.16122 0.16226 0.16334 0.17255 Eigenvalues --- 0.17792 0.19875 0.20586 0.21828 0.22088 Eigenvalues --- 0.22570 0.22753 0.23106 0.23916 0.24181 Eigenvalues --- 0.24449 0.24699 0.24950 0.25006 0.25112 Eigenvalues --- 0.25310 0.25724 0.25861 0.26472 0.27403 Eigenvalues --- 0.28004 0.28726 0.30529 0.31890 0.32138 Eigenvalues --- 0.32992 0.33669 0.34255 0.34450 0.34453 Eigenvalues --- 0.34585 0.34672 0.34897 0.35249 0.35342 Eigenvalues --- 0.35361 0.35394 0.35466 0.35551 0.35561 Eigenvalues --- 0.35676 0.35915 0.35976 0.36178 0.36282 Eigenvalues --- 0.37187 0.40912 0.41769 0.42316 0.42564 Eigenvalues --- 0.43204 0.44612 0.44954 0.45534 0.46102 Eigenvalues --- 0.46541 0.46715 0.47185 0.47431 0.47697 Eigenvalues --- 0.48991 0.49159 0.49703 0.49948 0.52181 Eigenvalues --- 0.52954 0.53797 0.55215 0.56435 0.61210 Eigenvalues --- 0.63442 0.66986 1.26078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.13875721D-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= 1.58864247D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 -0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 -0.00000 0.00000 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0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.512603D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632910 2.627162 2 9 0 -3.562644 -1.018305 1.751370 3 9 0 -6.953613 -0.906260 -1.480893 4 8 0 -0.769908 0.275715 -1.203487 5 7 0 -2.138943 1.986193 0.764081 6 7 0 1.556365 -1.068366 0.257617 7 7 0 -1.855385 2.696720 -0.349250 8 7 0 -3.726562 3.486152 0.631551 9 7 0 8.613725 0.927752 -1.745963 10 6 0 -1.497854 -0.216107 -0.101699 11 6 0 -0.873059 -1.582475 0.305145 12 6 0 -1.381970 0.793748 1.068182 13 6 0 -2.971752 -0.418648 -0.466330 14 6 0 -0.802270 -2.536184 -0.888775 15 6 0 0.489349 -1.405870 0.914314 16 6 0 -3.934341 -0.803531 0.467699 17 6 0 -3.417780 -0.208110 -1.772175 18 6 0 2.655958 -0.964147 1.077937 19 6 0 -5.274487 -0.974053 0.158759 20 6 0 -4.752330 -0.368042 -2.134225 21 6 0 -3.261089 2.458884 1.325340 22 6 0 2.411910 -1.233576 2.402324 23 6 0 -5.660338 -0.748623 -1.156075 24 6 0 3.943103 -0.572113 0.491570 25 6 0 -2.836268 3.584666 -0.383311 26 6 0 5.139616 -0.645040 1.221755 27 6 0 3.982979 -0.109291 -0.832950 28 6 0 6.342534 -0.258830 0.652482 29 6 0 5.180512 0.278079 -1.414074 30 6 0 6.367939 0.206267 -0.671332 31 6 0 7.605674 0.603735 -1.263615 32 1 0 -1.531019 -2.008842 1.069245 33 1 0 -0.331480 1.063788 1.198738 34 1 0 -1.765594 0.383496 2.000917 35 1 0 -0.133808 -2.135195 -1.652082 36 1 0 -1.794019 -2.674813 -1.327279 37 1 0 -0.424451 -3.511202 -0.570290 38 1 0 -0.985480 1.225358 -1.277950 39 1 0 -2.686374 0.083323 -2.517772 40 1 0 -5.988713 -1.269660 0.918525 41 1 0 -5.088769 -0.202654 -3.151981 42 1 0 -3.687201 2.036013 2.224045 43 1 0 3.095209 -1.209217 3.239883 44 1 0 -2.900730 4.328102 -1.165727 45 1 0 5.137246 -1.017438 2.241144 46 1 0 3.057532 -0.055966 -1.396254 47 1 0 7.264162 -0.319578 1.222247 48 1 0 5.204174 0.637875 -2.437766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545654 4.266736 6.301764 0.000000 5 N 4.998351 3.468237 6.048739 2.944710 0.000000 6 N 2.562172 5.332734 8.687257 3.058256 4.821011 7 N 5.869803 4.596602 6.344605 2.787337 1.350837 8 N 7.094576 4.644459 5.845474 4.734562 2.188144 9 N 9.345231 12.817271 15.677242 9.421890 11.092362 10 C 3.815786 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395721 3.814246 12 C 3.593745 2.916439 6.358539 2.409036 1.444788 13 C 4.998382 2.372116 4.137913 2.423563 2.826790 14 C 3.952740 4.110230 6.391110 2.829641 4.997052 15 C 1.749184 4.155660 7.834814 2.983042 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233252 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255194 9.944588 4.298688 5.638625 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394373 4.115342 2.358425 4.140094 4.557674 21 C 5.884001 3.516146 5.730085 4.167395 1.340768 22 C 1.712529 6.013766 10.143941 5.040219 5.810424 23 C 7.505944 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623806 11.078840 5.079813 6.603823 25 C 7.016582 5.125605 6.190770 3.986438 2.087555 26 C 4.702765 8.726348 12.394303 6.453841 7.753082 27 C 4.966843 8.027542 10.984719 4.782830 6.664795 28 C 6.077139 9.994844 13.481765 7.370020 8.774283 29 C 6.285550 9.388473 12.191970 5.954146 7.825372 30 C 6.759511 10.294927 13.392418 7.157993 8.808836 31 C 8.184058 11.681287 14.638994 8.382219 10.048896 32 H 2.797432 2.360922 6.092899 3.311163 4.052530 33 H 3.241592 3.883418 7.410409 2.565923 2.075255 34 H 3.293325 2.292751 6.379814 3.357263 2.058590 35 H 4.400727 4.958613 6.931763 2.533446 5.181144 36 H 4.822403 3.917925 5.456444 3.125659 5.120326 37 H 3.893451 4.631727 7.088362 3.854999 5.911124 38 H 5.145165 4.566462 6.340630 0.976646 2.465611 39 H 6.426972 4.495221 4.501525 2.331781 3.832904 40 H 6.972900 2.577328 2.611570 5.841835 5.044319 41 H 8.347079 5.199730 2.601008 4.762145 5.369177 42 H 5.780784 3.093185 5.749173 4.832931 2.128633 43 H 2.449400 6.824890 11.106590 6.073524 6.613364 44 H 7.958271 6.126308 6.627499 4.578610 3.128740 45 H 4.435313 8.713665 12.651276 6.959324 8.009147 46 H 4.893346 7.393265 10.047547 3.846618 5.986720 47 H 6.780769 10.862224 14.484346 8.413373 9.692517 48 H 7.109452 9.856414 12.292753 6.110996 8.123495 6 7 8 9 10 6 N 0.000000 7 N 5.117050 0.000000 8 N 6.985183 2.255322 0.000000 9 N 7.602970 10.708984 12.825002 0.000000 10 C 3.191193 2.945110 4.383094 10.308058 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556551 12 C 3.571876 2.419616 3.596777 10.385148 1.549792 13 C 4.631423 3.311419 4.125838 11.733437 1.531781 14 C 3.005306 5.365019 6.865232 10.069488 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501103 4.152255 4.297837 12.858912 2.570165 17 C 5.440792 3.592190 4.418237 12.085031 2.544930 18 C 1.375824 5.982561 7.793651 6.859204 4.382381 19 C 6.832218 5.042113 4.744790 14.146635 3.860735 20 C 6.783141 4.579431 4.853507 13.434332 3.840033 21 C 6.065426 2.199277 1.324117 12.360764 3.507280 22 C 2.314956 6.420919 7.943067 7.768020 4.753066 23 C 7.360813 5.196057 4.986823 14.384265 4.326840 24 C 2.448983 6.709301 8.678299 5.391741 5.484772 25 C 6.430920 1.323533 1.353615 11.832936 4.039373 26 C 3.734763 7.909834 9.799194 4.832231 6.781706 27 C 2.828006 6.495704 8.631860 4.832480 5.530432 28 C 4.870183 8.771809 10.742999 3.509818 7.876694 29 C 4.212114 7.515819 9.685674 3.509869 6.824011 30 C 5.063484 8.598206 10.693647 2.592090 7.897695 31 C 6.457880 9.732847 11.845656 1.163535 9.213926 32 H 3.327939 4.925409 5.933544 10.929997 2.141520 33 H 2.999291 2.717540 4.209054 9.418411 2.165571 34 H 4.022737 3.298841 3.917529 11.048330 2.202771 35 H 2.764373 5.292316 7.051412 9.268754 2.819080 36 H 4.039511 5.460190 6.747535 11.021566 2.763150 37 H 3.252155 6.374538 7.830155 10.137809 3.497059 38 H 3.752348 1.945283 4.033722 9.615215 1.929745 39 H 5.199039 3.496122 4.751786 11.357860 2.709179 40 H 7.576643 5.867182 5.274223 15.005310 4.724261 41 H 7.518818 5.168794 5.456923 13.820748 4.711589 42 H 6.403046 3.227062 2.154179 12.973126 3.908243 43 H 3.358837 7.255798 8.682537 7.738173 5.766166 44 H 7.142371 2.102567 2.149672 12.020055 4.873402 45 H 4.093858 8.330786 10.071753 5.636195 7.082062 46 H 2.452294 5.728024 7.917230 5.653431 4.738467 47 H 5.836963 9.733129 11.645966 3.491050 8.862080 48 H 4.845912 7.644483 9.863643 3.491083 7.148684 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892028 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827791 4.486793 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403993 5.861182 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851630 5.829162 20 C 4.740687 4.792128 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402057 5.991562 5.401023 22 C 3.912916 4.503721 6.154438 4.781117 2.437232 23 C 5.074299 5.062673 2.795197 5.183401 6.522050 24 C 4.924530 5.527608 6.982574 5.318034 3.578027 25 C 5.570234 3.465695 4.006466 6.469734 6.135879 26 C 6.153960 6.680178 8.288255 6.583067 4.722115 27 C 5.200638 5.763025 6.971255 5.365774 4.115762 28 C 7.344213 7.806964 9.382601 7.655719 5.970262 29 C 6.562248 7.035174 8.236689 6.632473 5.501280 30 C 7.522310 7.964428 9.362818 7.679857 6.298498 31 C 8.895473 9.287149 10.656588 8.982935 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617989 34 H 2.745415 1.088793 2.861042 4.219342 3.076898 35 H 2.163962 4.187654 3.522282 1.090995 2.739823 36 H 2.169374 4.235438 2.686739 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786057 3.728875 39 H 3.745912 3.881397 2.131158 3.614596 4.907355 40 H 5.161783 5.049963 3.426966 5.636454 6.479495 41 H 5.623864 5.704643 3.426534 5.379734 7.006988 42 H 4.969409 2.862400 3.711515 6.238387 5.568260 43 H 4.949662 5.364073 7.153253 5.830695 3.498206 44 H 6.419488 4.448443 4.798524 7.183221 6.978369 45 H 6.339646 6.867052 8.569994 6.883373 4.849154 46 H 4.546926 5.148265 6.111347 4.615960 3.708980 47 H 8.285550 8.718877 10.374730 8.627692 6.868256 48 H 7.027537 7.462792 8.476354 6.967883 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620441 6.751668 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439793 4.090478 6.840307 4.147257 4.709979 22 C 6.648505 7.243156 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880879 7.709710 1.467739 9.232350 9.085538 25 C 4.602853 4.080717 7.279526 5.198141 4.728731 26 C 9.106615 9.076538 2.508201 10.473383 10.449398 27 C 8.053423 7.460773 2.478558 9.350507 8.835491 28 C 10.292960 10.057100 3.777476 11.649484 11.440003 29 C 9.369712 8.619468 3.758539 10.646532 9.979852 30 C 10.414128 9.856158 4.267154 11.731508 11.230773 31 C 11.753715 11.065002 5.695683 13.054161 12.426688 32 H 2.755102 3.856963 4.315350 3.989151 4.830247 33 H 4.123337 4.468701 3.612741 5.446804 5.718627 34 H 2.909168 4.161243 4.713614 4.189131 5.156045 35 H 4.550918 3.809534 4.075187 5.572610 4.968505 36 H 3.362234 2.986495 5.339826 4.149042 3.837180 37 H 4.552827 4.616813 4.323548 5.521909 5.572780 38 H 3.982394 2.866211 4.858417 5.029624 4.178670 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651537 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347961 4.591127 7.109866 3.980625 5.090039 43 H 7.567309 8.279007 2.219687 8.921907 9.548428 44 H 5.483620 4.605685 7.994918 5.958341 5.140056 45 H 9.245786 9.484208 2.740926 10.618022 10.833710 46 H 7.274577 6.487999 2.666022 8.525461 7.850856 47 H 11.234323 11.094271 4.655301 12.600677 12.476551 48 H 9.697002 8.688889 4.628180 10.915246 10.011792 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711891 8.835076 0.000000 24 C 7.860184 2.536349 9.745356 0.000000 25 C 2.089819 7.649745 5.229715 8.000257 0.000000 26 C 8.956390 3.029934 11.059105 1.403614 9.169590 27 C 7.983124 3.768192 9.669887 1.403619 7.768503 28 C 10.003414 4.411563 12.148239 2.425141 10.004786 29 C 9.138979 4.951278 10.892415 2.426002 8.732970 30 C 10.088566 5.212549 12.075853 2.799651 9.808872 31 C 11.323905 6.617402 13.335198 4.228206 10.894726 32 H 4.797843 4.233772 4.857105 5.688929 5.924603 33 H 3.247296 3.775274 6.101369 4.631233 3.889945 34 H 2.645779 4.497509 5.139778 5.981683 4.132600 35 H 6.304800 4.871530 5.719365 4.864120 6.452123 36 H 5.961840 5.803185 4.322955 6.375275 6.415484 37 H 6.876181 4.697761 5.948907 5.370411 7.496877 38 H 3.671117 5.579699 5.075997 5.536519 3.129238 39 H 4.554459 7.206530 3.375028 7.309972 4.103388 40 H 4.637615 8.530734 2.164087 9.965431 5.932720 41 H 5.520018 9.390064 2.146722 9.746111 5.204141 42 H 1.080769 6.922511 4.803402 8.247747 3.149717 43 H 7.584389 1.081201 9.807965 2.945853 8.443416 44 H 3.135163 8.478644 5.778292 8.578857 1.081215 45 H 9.135400 2.738640 11.322595 2.164555 9.573090 46 H 7.325061 4.028994 8.748641 2.148144 7.001224 47 H 10.886293 5.076644 13.148505 3.409853 10.947129 48 H 9.441278 5.892839 11.027363 3.411068 8.806423 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810330 6.134396 8.076452 7.512758 8.386289 33 H 5.731799 4.911051 6.825700 6.150299 7.008189 34 H 7.024735 6.428043 8.244550 7.740908 8.563099 35 H 6.187770 4.660815 7.125641 5.841450 6.979758 36 H 7.661127 6.340345 8.715500 7.574377 8.680348 37 H 6.510389 5.573817 7.606917 6.818082 7.743794 38 H 6.874862 5.163807 7.721993 6.239818 7.448443 39 H 8.704062 6.881569 9.575425 7.946318 9.241484 40 H 11.149969 10.190621 12.375468 11.514690 12.545630 41 H 11.133065 9.363933 12.047895 10.426388 11.729322 42 H 9.279296 8.531073 10.408252 9.744874 10.622476 43 H 2.927583 4.311141 4.259460 5.312236 5.292632 44 H 9.750865 8.196746 10.477774 9.042723 10.155893 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323055 3.301017 0.000000 34 H 9.926044 2.578045 1.778475 0.000000 35 H 8.219016 3.061664 4.289492 4.727678 0.000000 36 H 9.955259 2.501203 4.743092 4.520062 1.775665 37 H 9.049659 2.483879 4.905980 4.855764 1.774301 38 H 8.613627 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310301 4.507692 4.621309 3.490965 40 H 13.895276 4.521077 6.125993 4.662535 6.452680 41 H 12.859436 5.808498 6.569964 6.159499 5.525944 42 H 11.905638 4.726895 3.641063 2.544243 6.711925 43 H 6.626657 5.172335 4.590754 5.263000 5.934248 44 H 11.147422 6.857701 4.779904 5.184215 7.047454 45 H 4.583086 6.842659 5.943490 7.047660 6.647600 46 H 4.597651 5.563022 4.412849 5.915779 3.817498 47 H 2.673696 8.957244 7.720623 9.090496 8.141755 48 H 2.673387 8.041584 6.636944 8.267060 6.066405 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133829 4.672215 2.394669 0.000000 40 H 4.961204 6.180783 6.006826 4.954205 0.000000 41 H 4.505162 6.274351 4.731615 2.501101 4.303187 42 H 6.195799 7.016084 4.496713 5.224891 4.234243 43 H 6.849197 5.674906 6.556676 8.261232 9.376033 44 H 7.091666 8.242644 3.647985 4.460058 6.724187 45 H 7.970130 6.712339 7.409584 9.223230 11.207136 46 H 5.513680 4.974443 4.242846 5.854029 9.416252 47 H 9.700405 8.515540 8.757534 10.637821 13.290357 48 H 7.821880 7.237661 6.324724 7.910416 11.839937 41 42 43 44 45 41 H 0.000000 42 H 5.989797 0.000000 43 H 10.432957 7.587129 0.000000 44 H 5.409294 4.166864 9.274836 0.000000 45 H 11.589696 9.337811 2.281266 10.236729 0.000000 46 H 8.334646 7.935639 4.777570 7.400951 4.298872 47 H 13.105054 11.246544 4.716193 11.429277 2.459457 48 H 10.351873 10.136263 6.332076 8.995850 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1771767414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1229178451 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2378 137. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 2 cycles NFock= 2 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 0.000001267 -0.000001727 -0.000001443 2 9 0.000000844 -0.000001205 0.000001030 3 9 -0.000000657 0.000000887 0.000002693 4 8 -0.000000559 0.000000767 0.000000531 5 7 0.000000416 -0.000000500 0.000002218 6 7 0.000000199 -0.000000146 -0.000001448 7 7 -0.000000253 0.000000221 0.000002699 8 7 0.000000234 -0.000000386 0.000004027 9 7 -0.000000731 0.000001253 -0.000003434 10 6 0.000000002 0.000000038 0.000000629 11 6 0.000000191 -0.000000223 -0.000000634 12 6 0.000000491 -0.000000726 0.000001216 13 6 -0.000000146 0.000000267 0.000001129 14 6 -0.000000378 0.000000556 -0.000001257 15 6 0.000000347 -0.000000641 -0.000001036 16 6 0.000000193 -0.000000390 0.000001418 17 6 -0.000000865 0.000001121 0.000001415 18 6 0.000000612 -0.000000685 -0.000001777 19 6 0.000000044 -0.000000168 0.000001793 20 6 -0.000001022 0.000001322 0.000002044 21 6 0.000000597 -0.000000980 0.000003243 22 6 0.000001138 -0.000001570 -0.000001944 23 6 -0.000000480 0.000000694 0.000002183 24 6 0.000000215 -0.000000296 -0.000002217 25 6 -0.000000115 0.000000116 0.000003708 26 6 0.000000568 -0.000000762 -0.000002820 27 6 -0.000000352 0.000000570 -0.000001873 28 6 0.000000336 -0.000000338 -0.000003218 29 6 -0.000000555 0.000000973 -0.000002153 30 6 -0.000000178 0.000000543 -0.000002890 31 6 -0.000000906 0.000000798 -0.000002981 32 1 0.000000519 -0.000000735 -0.000000564 33 1 0.000000553 -0.000000806 0.000000881 34 1 0.000000935 -0.000001359 0.000001108 35 1 -0.000000738 0.000001076 -0.000001315 36 1 -0.000000590 0.000000840 -0.000000894 37 1 -0.000000219 0.000000355 -0.000002082 38 1 -0.000000599 0.000000825 0.000001300 39 1 -0.000001156 0.000001610 0.000001346 40 1 0.000000467 -0.000000680 0.000002001 41 1 -0.000001452 0.000002002 0.000002285 42 1 0.000001005 -0.000001524 0.000003126 43 1 0.000001531 -0.000002111 -0.000002233 44 1 -0.000000593 0.000000731 0.000004228 45 1 0.000001073 -0.000001448 -0.000003041 46 1 -0.000000647 0.000000949 -0.000001448 47 1 0.000000567 -0.000000754 -0.000003577 48 1 -0.000001154 0.000001645 -0.000001968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004228 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000028 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 49 Trust test= 0.00D+00 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00163 0.00259 0.00317 0.00373 0.00636 Eigenvalues --- 0.00697 0.01020 0.01241 0.01456 0.01535 Eigenvalues --- 0.01816 0.01899 0.01921 0.02045 0.02061 Eigenvalues --- 0.02123 0.02130 0.02165 0.02168 0.02175 Eigenvalues --- 0.02182 0.02197 0.02207 0.02213 0.02223 Eigenvalues --- 0.02244 0.02252 0.02260 0.02267 0.02423 Eigenvalues --- 0.02474 0.02511 0.02774 0.03238 0.04053 Eigenvalues --- 0.04898 0.05078 0.05398 0.05619 0.05647 Eigenvalues --- 0.05680 0.05925 0.06263 0.06699 0.06850 Eigenvalues --- 0.07884 0.08516 0.08656 0.09177 0.12677 Eigenvalues --- 0.14330 0.15102 0.15522 0.15962 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16008 0.16015 Eigenvalues --- 0.16068 0.16121 0.16237 0.16331 0.17247 Eigenvalues --- 0.17801 0.19778 0.20611 0.21720 0.22084 Eigenvalues --- 0.22562 0.22754 0.23141 0.23935 0.24165 Eigenvalues --- 0.24426 0.24694 0.24957 0.25008 0.25115 Eigenvalues --- 0.25302 0.25710 0.25880 0.26478 0.27427 Eigenvalues --- 0.27996 0.28715 0.30507 0.31903 0.32134 Eigenvalues --- 0.32969 0.33681 0.34249 0.34453 0.34456 Eigenvalues --- 0.34602 0.34674 0.34894 0.35271 0.35340 Eigenvalues --- 0.35361 0.35400 0.35467 0.35550 0.35561 Eigenvalues --- 0.35680 0.35917 0.35966 0.36152 0.36280 Eigenvalues --- 0.37181 0.40931 0.41755 0.42318 0.42733 Eigenvalues --- 0.43225 0.44631 0.44939 0.45515 0.46039 Eigenvalues --- 0.46549 0.46734 0.47296 0.47441 0.47715 Eigenvalues --- 0.49023 0.49134 0.49731 0.50003 0.52166 Eigenvalues --- 0.52764 0.53766 0.55164 0.56428 0.61193 Eigenvalues --- 0.63448 0.66928 1.26090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-8.08822082D-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= 1.62784723D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 -0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 -0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 -0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 -0.00000 -0.00000 3.12621 D5 -2.85312 -0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 -0.00000 0.00000 0.00000 0.00000 3.00616 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01163 0.00000 0.00000 0.00000 0.00000 -1.01163 D11 1.06832 -0.00000 0.00000 0.00000 0.00000 1.06832 D12 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D13 1.94719 0.00000 0.00000 0.00000 0.00000 1.94720 D14 -2.25604 -0.00000 0.00000 0.00000 0.00000 -2.25603 D15 -0.18820 0.00000 0.00000 0.00000 0.00000 -0.18820 D16 -0.02038 -0.00000 0.00000 0.00000 0.00000 -0.02038 D17 3.12989 0.00000 0.00000 -0.00000 -0.00000 3.12989 D18 -2.99384 0.00000 0.00000 -0.00000 -0.00000 -2.99384 D19 0.15642 0.00000 0.00000 -0.00000 -0.00000 0.15642 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12690 0.00000 0.00000 0.00000 0.00000 3.12690 D22 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D23 -3.12778 0.00000 0.00000 0.00000 0.00000 -3.12778 D24 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D25 3.13252 0.00000 0.00000 0.00000 0.00000 3.13252 D26 0.01768 0.00000 0.00000 0.00000 0.00000 0.01768 D27 -3.13304 0.00000 0.00000 0.00000 0.00000 -3.13304 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13915 -0.00000 0.00000 -0.00000 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1.20573 D48 -3.05714 0.00000 0.00000 0.00000 0.00000 -3.05714 D49 0.07309 0.00000 0.00000 0.00000 0.00000 0.07309 D50 1.15562 0.00000 0.00000 0.00000 0.00000 1.15562 D51 -1.99733 0.00000 0.00000 0.00000 0.00000 -1.99733 D52 -0.95590 -0.00000 0.00000 0.00000 0.00000 -0.95590 D53 2.17433 -0.00000 0.00000 0.00000 0.00000 2.17433 D54 1.11578 0.00000 0.00000 0.00000 0.00000 1.11578 D55 -0.98279 0.00000 0.00000 0.00000 0.00000 -0.98278 D56 -3.07506 0.00000 0.00000 0.00000 0.00000 -3.07506 D57 -1.05358 -0.00000 0.00000 0.00000 0.00000 -1.05358 D58 3.13104 -0.00000 0.00000 0.00000 0.00000 3.13104 D59 1.03877 -0.00000 0.00000 0.00000 0.00000 1.03877 D60 -3.12177 0.00000 0.00000 0.00000 0.00000 -3.12177 D61 1.06285 0.00000 0.00000 0.00000 0.00000 1.06285 D62 -1.02942 0.00000 0.00000 0.00000 0.00000 -1.02942 D63 1.87915 0.00000 0.00000 0.00001 0.00001 1.87916 D64 -1.25134 0.00000 0.00000 0.00001 0.00001 -1.25134 D65 -2.23766 0.00000 0.00000 0.00001 0.00001 -2.23765 D66 0.91503 0.00000 0.00000 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0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12642 D87 3.13051 -0.00000 0.00000 -0.00000 -0.00000 3.13051 D88 0.00113 0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96777 0.00000 0.00000 0.00003 0.00003 -2.96774 D90 0.17586 0.00000 0.00000 0.00003 0.00003 0.17589 D91 0.18838 0.00000 0.00000 0.00003 0.00003 0.18841 D92 -2.95118 0.00000 0.00000 0.00003 0.00003 -2.95115 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02244 0.00000 0.00000 0.00000 0.00000 0.02244 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.989642D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632924 2.627161 2 9 0 -3.562640 -1.018293 1.751377 3 9 0 -6.953619 -0.906258 -1.480877 4 8 0 -0.769910 0.275701 -1.203497 5 7 0 -2.138932 1.986195 0.764066 6 7 0 1.556362 -1.068369 0.257618 7 7 0 -1.855374 2.696714 -0.349270 8 7 0 -3.726544 3.486160 0.631533 9 7 0 8.613717 0.927783 -1.745950 10 6 0 -1.497854 -0.216113 -0.101703 11 6 0 -0.873061 -1.582480 0.305147 12 6 0 -1.381962 0.793748 1.068172 13 6 0 -2.971753 -0.418651 -0.466329 14 6 0 -0.802274 -2.536195 -0.888770 15 6 0 0.489347 -1.405876 0.914315 16 6 0 -3.934341 -0.803526 0.467705 17 6 0 -3.417784 -0.208121 -1.772174 18 6 0 2.655956 -0.964153 1.077938 19 6 0 -5.274488 -0.974045 0.158771 20 6 0 -4.752336 -0.368051 -2.134218 21 6 0 -3.261074 2.458894 1.325326 22 6 0 2.411910 -1.233589 2.402324 23 6 0 -5.660342 -0.748622 -1.156063 24 6 0 3.943099 -0.572113 0.491573 25 6 0 -2.836253 3.584664 -0.383333 26 6 0 5.139618 -0.645071 1.221746 27 6 0 3.982970 -0.109253 -0.832934 28 6 0 6.342534 -0.258853 0.652476 29 6 0 5.180501 0.278125 -1.414055 30 6 0 6.367932 0.206283 -0.671324 31 6 0 7.605667 0.603759 -1.263604 32 1 0 -1.531023 -2.008842 1.069249 33 1 0 -0.331471 1.063785 1.198723 34 1 0 -1.765585 0.383503 2.000910 35 1 0 -0.133810 -2.135211 -1.652077 36 1 0 -1.794024 -2.674822 -1.327274 37 1 0 -0.424460 -3.511213 -0.570280 38 1 0 -0.985478 1.225345 -1.277964 39 1 0 -2.686379 0.083306 -2.517775 40 1 0 -5.988712 -1.269646 0.918541 41 1 0 -5.088777 -0.202668 -3.151974 42 1 0 -3.687185 2.036030 2.224034 43 1 0 3.095209 -1.209230 3.239882 44 1 0 -2.900714 4.328096 -1.165753 45 1 0 5.137251 -1.017502 2.241123 46 1 0 3.057519 -0.055905 -1.396230 47 1 0 7.264165 -0.319627 1.222233 48 1 0 5.204159 0.637952 -2.437737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771106 4.686017 0.000000 4 O 4.545662 4.266737 6.301764 0.000000 5 N 4.998361 3.468238 6.048741 2.944710 0.000000 6 N 2.562172 5.332730 8.687256 3.058255 4.821001 7 N 5.869814 4.596602 6.344607 2.787336 1.350837 8 N 7.094585 4.644460 5.845479 4.734561 2.188144 9 N 9.345229 12.817260 15.677242 9.421884 11.092334 10 C 3.815791 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395722 3.814246 12 C 3.593754 2.916439 6.358540 2.409037 1.444788 13 C 4.998384 2.372116 4.137913 2.423562 2.826791 14 C 3.952735 4.110234 6.391113 2.829639 4.997052 15 C 1.749184 4.155658 7.834813 2.983045 4.293783 16 C 5.235002 1.353551 3.594936 3.737816 3.330745 17 C 6.233254 3.618393 3.615851 2.751130 3.589289 18 C 2.536736 6.255189 9.944587 4.298690 5.638619 19 C 6.554716 2.338541 2.347876 4.869175 4.354436 20 C 7.394373 4.115342 2.358425 4.140094 4.557675 21 C 5.884010 3.516147 5.730089 4.167395 1.340768 22 C 1.712529 6.013761 10.143940 5.040225 5.810426 23 C 7.505942 3.595314 1.342728 4.996780 4.854528 24 C 3.975736 7.623799 11.078839 5.079813 6.603809 25 C 7.016592 5.125606 6.190775 3.986438 2.087555 26 C 4.702765 8.726345 12.394303 6.453847 7.753084 27 C 4.966842 8.027530 10.984717 4.782820 6.664757 28 C 6.077139 9.994839 13.481766 7.370023 8.774278 29 C 6.285549 9.388460 12.191968 5.954135 7.825332 30 C 6.759510 10.294918 13.392418 7.157990 8.808812 31 C 8.184057 11.681277 14.638994 8.382214 10.048869 32 H 2.797431 2.360923 6.092895 3.311163 4.052531 33 H 3.241605 3.883417 7.410410 2.565924 2.075255 34 H 3.293332 2.292751 6.379814 3.357263 2.058590 35 H 4.400723 4.958617 6.931769 2.533445 5.181144 36 H 4.822400 3.917931 5.456448 3.125654 5.120326 37 H 3.893443 4.631729 7.088363 3.854999 5.911124 38 H 5.145174 4.566462 6.340631 0.976646 2.465610 39 H 6.426976 4.495221 4.501525 2.331780 3.832906 40 H 6.972897 2.577328 2.611570 5.841835 5.044320 41 H 8.347080 5.199730 2.601008 4.762145 5.369179 42 H 5.780791 3.093187 5.749176 4.832931 2.128633 43 H 2.449400 6.824885 11.106588 6.073531 6.613368 44 H 7.958282 6.126309 6.627504 4.578608 3.128740 45 H 4.435314 8.713665 12.651276 6.959334 8.009166 46 H 4.893344 7.393249 10.047544 3.846598 5.986664 47 H 6.780769 10.862221 14.484348 8.413379 9.692521 48 H 7.109450 9.856398 12.292751 6.110979 8.123440 6 7 8 9 10 6 N 0.000000 7 N 5.117041 0.000000 8 N 6.985173 2.255322 0.000000 9 N 7.602970 10.708954 12.824966 0.000000 10 C 3.191189 2.945110 4.383095 10.308050 0.000000 11 C 2.483681 4.438998 5.825805 10.025337 1.556551 12 C 3.571866 2.419615 3.596777 10.385126 1.549792 13 C 4.631421 3.311420 4.125841 11.733431 1.531781 14 C 3.005310 5.365018 6.865234 10.069498 2.546780 15 C 1.297569 4.891381 6.464188 8.861623 2.529189 16 C 5.501100 4.152256 4.297840 12.858905 2.570165 17 C 5.440792 3.592192 4.418240 12.085031 2.544930 18 C 1.375824 5.982556 7.793643 6.859203 4.382380 19 C 6.832216 5.042114 4.744794 14.146630 3.860735 20 C 6.783141 4.579434 4.853512 13.434332 3.840033 21 C 6.065416 2.199277 1.324118 12.360731 3.507281 22 C 2.314956 6.420924 7.943069 7.768018 4.753068 23 C 7.360812 5.196060 4.986828 14.384264 4.326840 24 C 2.448983 6.709288 8.678284 5.391740 5.484768 25 C 6.430910 1.323533 1.353615 11.832901 4.039373 26 C 3.734761 7.909838 9.799197 4.832231 6.781707 27 C 2.828008 6.495663 8.631817 4.832480 5.530420 28 C 4.870181 8.771806 10.742993 3.509818 7.876693 29 C 4.212116 7.515776 9.685627 3.509869 6.823999 30 C 5.063484 8.598182 10.693619 2.592090 7.897688 31 C 6.457880 9.732819 11.845623 1.163535 9.213918 32 H 3.327940 4.925409 5.933545 10.929998 2.141520 33 H 2.999279 2.717540 4.209053 9.418385 2.165570 34 H 4.022727 3.298842 3.917530 11.048308 2.202771 35 H 2.764376 5.292314 7.051413 9.268763 2.819080 36 H 4.039513 5.460188 6.747537 11.021575 2.763149 37 H 3.252163 6.374537 7.830156 10.137826 3.497059 38 H 3.752344 1.945282 4.033721 9.615201 1.929745 39 H 5.199040 3.496125 4.751789 11.357861 2.709179 40 H 7.576641 5.867183 5.274227 15.005303 4.724261 41 H 7.518819 5.168797 5.456928 13.820751 4.711589 42 H 6.403036 3.227062 2.154179 12.973094 3.908244 43 H 3.358837 7.255804 8.682540 7.738169 5.766168 44 H 7.142362 2.102566 2.149672 12.020019 4.873402 45 H 4.093854 8.330807 10.071774 5.636195 7.082067 46 H 2.452299 5.727963 7.917169 5.653431 4.738448 47 H 5.836961 9.733136 11.645971 3.491049 8.862082 48 H 4.845915 7.644423 9.863578 3.491082 7.148668 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520749 2.520325 0.000000 14 C 1.529712 3.905660 3.060896 0.000000 15 C 1.502808 2.892026 3.854867 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827794 4.486792 17 C 3.560862 3.635364 1.395886 3.611263 4.890553 18 C 3.665174 4.403986 5.861180 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851633 5.829161 20 C 4.740687 4.792129 2.440265 4.674930 6.151900 21 C 4.803756 2.523866 3.402059 5.991563 5.401022 22 C 3.912916 4.503723 6.154438 4.781115 2.437232 23 C 5.074299 5.062673 2.795197 5.183404 6.522049 24 C 4.924530 5.527597 6.982571 5.318038 3.578027 25 C 5.570234 3.465695 4.006468 6.469734 6.135878 26 C 6.153958 6.680179 8.288256 6.583062 4.722113 27 C 5.200641 5.762994 6.971247 5.365792 4.115764 28 C 7.344212 7.806959 9.382601 7.655718 5.970261 29 C 6.562250 7.035143 8.236682 6.632490 5.501282 30 C 7.522311 7.964410 9.362814 7.679865 6.298498 31 C 8.895473 9.287128 10.656583 8.982944 7.708694 32 H 1.094783 2.806552 2.638637 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187976 2.617987 34 H 2.745415 1.088793 2.861042 4.219343 3.076895 35 H 2.163962 4.187653 3.522285 1.090995 2.739822 36 H 2.169374 4.235438 2.686741 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225331 2.418228 2.703102 3.786055 3.728876 39 H 3.745911 3.881397 2.131157 3.614594 4.907356 40 H 5.161783 5.049963 3.426966 5.636458 6.479493 41 H 5.623863 5.704644 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711517 6.238389 5.568258 43 H 4.949662 5.364076 7.153254 5.830693 3.498206 44 H 6.419488 4.448442 4.798526 7.183220 6.978369 45 H 6.339642 6.867065 8.569998 6.883359 4.849151 46 H 4.546931 5.148221 6.111335 4.615990 3.708983 47 H 8.285548 8.718879 10.374732 8.627686 6.868254 48 H 7.027541 7.462751 8.476343 6.967908 6.135384 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620438 6.751669 0.000000 19 C 1.385825 2.786133 7.983540 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439795 4.090481 6.840299 4.147260 4.709982 22 C 6.648503 7.243158 1.373373 8.011342 8.523836 23 C 2.370383 2.387635 8.613827 1.388700 1.387839 24 C 7.880875 7.709711 1.467739 9.232346 9.085538 25 C 4.602855 4.080720 7.279520 5.198144 4.728735 26 C 9.106613 9.076541 2.508200 10.473382 10.449401 27 C 8.053414 7.460770 2.478558 9.350500 8.835489 28 C 10.292957 10.057102 3.777476 11.649482 11.440005 29 C 9.369703 8.619466 3.758539 10.646525 9.979851 30 C 10.414122 9.856158 4.267154 11.731504 11.230774 31 C 11.753708 11.065001 5.695682 13.054156 12.426689 32 H 2.755100 3.856960 4.315350 3.989148 4.830243 33 H 4.123337 4.468702 3.612733 5.446804 5.718628 34 H 2.909168 4.161243 4.713606 4.189131 5.156045 35 H 4.550923 3.809538 4.075188 5.572615 4.968510 36 H 3.362239 2.986494 5.339828 4.149048 3.837180 37 H 4.552828 4.616812 4.323552 5.521911 5.572780 38 H 3.982395 2.866213 4.858417 5.029625 4.178672 39 H 3.355141 1.084345 6.524329 3.870426 2.149190 40 H 2.154289 3.869942 8.651533 1.083857 3.414797 41 H 3.846536 2.167049 8.857365 3.404489 1.084607 42 H 3.347963 4.591129 7.109858 3.980628 5.090042 43 H 7.567307 8.279009 2.219687 8.921905 9.548429 44 H 5.483622 4.605689 7.994912 5.958344 5.140061 45 H 9.245787 9.484212 2.740925 10.618022 10.833713 46 H 7.274565 6.487992 2.666022 8.525453 7.850853 47 H 11.234323 11.094275 4.655301 12.600676 12.476554 48 H 9.696991 8.688884 4.628180 10.915238 10.011790 21 22 23 24 25 21 C 0.000000 22 C 6.853984 0.000000 23 C 4.711894 8.835075 0.000000 24 C 7.860169 2.536348 9.745355 0.000000 25 C 2.089820 7.649749 5.229719 8.000243 0.000000 26 C 8.956391 3.029935 11.059106 1.403614 9.169594 27 C 7.983084 3.768190 9.669884 1.403619 7.768460 28 C 10.003408 4.411563 12.148239 2.425141 10.004782 29 C 9.138936 4.951276 10.892412 2.426002 8.732923 30 C 10.088539 5.212548 12.075851 2.799651 9.808845 31 C 11.323874 6.617400 13.335197 4.228205 10.894695 32 H 4.797845 4.233772 4.857102 5.688929 5.924604 33 H 3.247296 3.775277 6.101369 4.631217 3.889945 34 H 2.645780 4.497508 5.139778 5.981670 4.132600 35 H 6.304801 4.871528 5.719371 4.864124 6.452123 36 H 5.961842 5.803183 4.322958 6.375278 6.415484 37 H 6.876182 4.697759 5.948908 5.370420 7.496877 38 H 3.671117 5.579706 5.075998 5.536514 3.129237 39 H 4.554462 7.206534 3.375029 7.309975 4.103391 40 H 4.637618 8.530730 2.164087 9.965427 5.932723 41 H 5.520021 9.390066 2.146722 9.746113 5.204146 42 H 1.080769 6.922510 4.803405 8.247731 3.149717 43 H 7.584391 1.081201 9.807964 2.945851 8.443421 44 H 3.135163 8.478648 5.778296 8.578843 1.081215 45 H 9.135419 2.738643 11.322596 2.164555 9.573112 46 H 7.325005 4.028991 8.748636 2.148144 7.001161 47 H 10.886297 5.076645 13.148506 3.409852 10.947136 48 H 9.441220 5.892836 11.027359 3.411068 8.806357 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810328 6.134399 8.076451 7.512761 8.386290 33 H 5.731800 4.911012 6.825694 6.150261 7.008166 34 H 7.024734 6.428014 8.244543 7.740879 8.563080 35 H 6.187764 4.660835 7.125638 5.841468 6.979766 36 H 7.661122 6.340361 8.715498 7.574393 8.680355 37 H 6.510383 5.573846 7.606917 6.818110 7.743809 38 H 6.874868 5.163785 7.721995 6.239795 7.448432 39 H 8.704067 6.881568 9.575429 7.946317 9.241486 40 H 11.149967 10.190614 12.375465 11.514683 12.545625 41 H 11.133069 9.363934 12.047899 10.426390 11.729325 42 H 9.279296 8.531035 10.408244 9.744834 10.622451 43 H 2.927585 4.311137 4.259461 5.312231 5.292629 44 H 9.750870 8.196702 10.477771 9.042674 10.155865 45 H 1.085283 3.406921 2.133555 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323030 3.301019 0.000000 34 H 9.926022 2.578047 1.778475 0.000000 35 H 8.219025 3.061664 4.289488 4.727677 0.000000 36 H 9.955267 2.501204 4.743090 4.520063 1.775665 37 H 9.049675 2.483878 4.905979 4.855764 1.774301 38 H 8.613614 4.033235 2.566672 3.473943 3.486923 39 H 10.381234 4.310298 4.507692 4.621309 3.490968 40 H 13.895270 4.521075 6.125993 4.662535 6.452686 41 H 12.859439 5.808494 6.569965 6.159499 5.525949 42 H 11.905609 4.726897 3.641063 2.544244 6.711927 43 H 6.626654 5.172335 4.590758 5.263000 5.934246 44 H 11.147389 6.857701 4.779904 5.184215 7.047454 45 H 4.583086 6.842655 5.943507 7.047671 6.647584 46 H 4.597651 5.563027 4.412793 5.915740 3.817532 47 H 2.673695 8.957242 7.720626 9.090496 8.141747 48 H 2.673387 8.041588 6.636895 8.267023 6.066433 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983400 4.821881 0.000000 39 H 3.133824 4.672213 2.394671 0.000000 40 H 4.961211 6.180786 6.006826 4.954205 0.000000 41 H 4.505160 6.274350 4.731617 2.501101 4.303187 42 H 6.195803 7.016087 4.496712 5.224893 4.234246 43 H 6.849196 5.674903 6.556683 8.261236 9.376028 44 H 7.091664 8.242644 3.647983 4.460061 6.724190 45 H 7.970116 6.712318 7.409598 9.223236 11.207135 46 H 5.513706 4.974487 4.242807 5.854024 9.416243 47 H 9.700398 8.515532 8.757542 10.637826 13.290355 48 H 7.821903 7.237701 6.324691 7.910412 11.839928 41 42 43 44 45 41 H 0.000000 42 H 5.989800 0.000000 43 H 10.432959 7.587129 0.000000 44 H 5.409299 4.166865 9.274842 0.000000 45 H 11.589699 9.337827 2.281275 10.236752 0.000000 46 H 8.334646 7.935587 4.777564 7.400886 4.298872 47 H 13.105059 11.246546 4.716196 11.429285 2.459458 48 H 10.351875 10.136209 6.332070 8.995780 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1774566505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1231977575 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2029 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001251 -0.000001736 -0.000001355 2 9 0.000000820 -0.000001202 0.000001006 3 9 -0.000000765 0.000000874 0.000002653 4 8 -0.000000509 0.000000743 0.000000618 5 7 0.000000128 -0.000000548 0.000002595 6 7 -0.000000035 -0.000000192 -0.000001340 7 7 -0.000000039 0.000000160 0.000002586 8 7 0.000000364 -0.000000674 0.000004158 9 7 -0.000000992 0.000001164 -0.000003314 10 6 -0.000000164 -0.000000011 0.000000568 11 6 0.000000150 -0.000000196 -0.000000631 12 6 0.000000585 -0.000000798 0.000001165 13 6 -0.000000318 0.000000265 0.000001104 14 6 -0.000000387 0.000000558 -0.000001257 15 6 0.000000686 -0.000000562 -0.000001243 16 6 0.000000346 -0.000000321 0.000001231 17 6 -0.000000692 0.000001109 0.000001654 18 6 0.000000352 -0.000000734 -0.000001960 19 6 0.000000132 -0.000000189 0.000001923 20 6 -0.000000956 0.000001358 0.000001945 21 6 0.000000627 -0.000000841 0.000003039 22 6 0.000001130 -0.000001588 -0.000001794 23 6 -0.000000501 0.000000675 0.000002239 24 6 0.000000300 -0.000000292 -0.000002161 25 6 -0.000000374 0.000000379 0.000003715 26 6 0.000000716 -0.000000743 -0.000002757 27 6 -0.000000407 0.000000609 -0.000002035 28 6 0.000000239 -0.000000395 -0.000003042 29 6 -0.000000697 0.000000945 -0.000002242 30 6 -0.000000430 0.000000447 -0.000002748 31 6 -0.000000193 0.000001028 -0.000003313 32 1 0.000000561 -0.000000729 -0.000000571 33 1 0.000000576 -0.000000799 0.000000890 34 1 0.000000932 -0.000001328 0.000001080 35 1 -0.000000748 0.000001063 -0.000001301 36 1 -0.000000563 0.000000831 -0.000000888 37 1 -0.000000218 0.000000353 -0.000002097 38 1 -0.000000617 0.000000833 0.000001276 39 1 -0.000001195 0.000001617 0.000001337 40 1 0.000000444 -0.000000689 0.000001998 41 1 -0.000001478 0.000002010 0.000002252 42 1 0.000001082 -0.000001474 0.000003004 43 1 0.000001565 -0.000002107 -0.000002175 44 1 -0.000000573 0.000000719 0.000004231 45 1 0.000001060 -0.000001410 -0.000003029 46 1 -0.000000647 0.000000910 -0.000001442 47 1 0.000000594 -0.000000721 -0.000003561 48 1 -0.000001139 0.000001628 -0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004231 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000054 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 50 DE= -3.68D-11 DEPred=-3.99D-12 R= 9.23D+00 Trust test= 9.23D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00137 0.00214 0.00347 0.00365 0.00641 Eigenvalues --- 0.00696 0.01028 0.01255 0.01445 0.01536 Eigenvalues --- 0.01814 0.01899 0.01922 0.02045 0.02061 Eigenvalues --- 0.02123 0.02130 0.02166 0.02168 0.02176 Eigenvalues --- 0.02183 0.02197 0.02207 0.02216 0.02223 Eigenvalues --- 0.02244 0.02252 0.02260 0.02268 0.02423 Eigenvalues --- 0.02483 0.02511 0.02773 0.03228 0.04070 Eigenvalues --- 0.04904 0.05152 0.05414 0.05621 0.05650 Eigenvalues --- 0.05680 0.05917 0.06262 0.06705 0.06844 Eigenvalues --- 0.07916 0.08534 0.08663 0.09181 0.12697 Eigenvalues --- 0.14560 0.15099 0.15585 0.15960 0.15997 Eigenvalues --- 0.16000 0.16005 0.16006 0.16008 0.16016 Eigenvalues --- 0.16065 0.16123 0.16243 0.16331 0.17243 Eigenvalues --- 0.17842 0.19912 0.20595 0.21849 0.22084 Eigenvalues --- 0.22590 0.22763 0.23247 0.23966 0.24188 Eigenvalues --- 0.24505 0.24699 0.24953 0.25004 0.25129 Eigenvalues --- 0.25307 0.25728 0.25899 0.26517 0.27435 Eigenvalues --- 0.27994 0.28718 0.30554 0.31933 0.32204 Eigenvalues --- 0.32982 0.33693 0.34248 0.34452 0.34461 Eigenvalues --- 0.34604 0.34681 0.34886 0.35325 0.35341 Eigenvalues --- 0.35361 0.35413 0.35471 0.35551 0.35575 Eigenvalues --- 0.35691 0.35921 0.35981 0.36186 0.36300 Eigenvalues --- 0.37180 0.41370 0.41878 0.42363 0.42692 Eigenvalues --- 0.43219 0.44642 0.45109 0.45569 0.46119 Eigenvalues --- 0.46548 0.46786 0.47320 0.47452 0.47731 Eigenvalues --- 0.49176 0.49245 0.49755 0.50143 0.52206 Eigenvalues --- 0.53147 0.53844 0.55625 0.56470 0.61236 Eigenvalues --- 0.63491 0.67129 1.26428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.03357765D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.28407 0.71593 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 3.30548 0.00000 0.00000 -0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 0.00000 -0.00000 2.66293 R6 1.84559 0.00000 -0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 0.00000 -0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 0.00000 -0.00000 0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 -0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 -0.00000 0.00000 2.69958 A1 1.56207 -0.00000 -0.00000 0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 -0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 0.00000 1.95537 A7 1.79110 -0.00000 -0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 0.00000 -0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90092 0.00000 -0.00000 0.00000 -0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 -0.00000 0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 0.00000 -0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 -0.00000 -0.00000 0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 -0.00000 0.00000 1.85778 A18 1.92590 0.00000 -0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 -0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 -0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 -0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 -0.00000 -0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 -0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 -0.00000 0.00000 -0.00000 1.89644 A35 1.89371 -0.00000 -0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 -0.00000 0.00000 -0.00000 2.04592 A41 2.15533 0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 -0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 -0.00000 0.00000 2.05811 A44 2.09291 -0.00000 -0.00000 0.00000 -0.00000 2.09291 A45 2.00214 0.00000 -0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 0.00000 -0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 -0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 -0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 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 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.265549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632916 2.627161 2 9 0 -3.562642 -1.018301 1.751372 3 9 0 -6.953615 -0.906259 -1.480887 4 8 0 -0.769909 0.275710 -1.203491 5 7 0 -2.138939 1.986193 0.764076 6 7 0 1.556364 -1.068367 0.257618 7 7 0 -1.855381 2.696718 -0.349257 8 7 0 -3.726555 3.486155 0.631546 9 7 0 8.613722 0.927763 -1.745958 10 6 0 -1.497854 -0.216109 -0.101700 11 6 0 -0.873060 -1.582477 0.305146 12 6 0 -1.381967 0.793747 1.068178 13 6 0 -2.971752 -0.418649 -0.466330 14 6 0 -0.802271 -2.536188 -0.888774 15 6 0 0.489348 -1.405872 0.914314 16 6 0 -3.934341 -0.803530 0.467701 17 6 0 -3.417781 -0.208113 -1.772174 18 6 0 2.655957 -0.964149 1.077937 19 6 0 -5.274487 -0.974050 0.158763 20 6 0 -4.752332 -0.368045 -2.134223 21 6 0 -3.261083 2.458888 1.325336 22 6 0 2.411910 -1.233581 2.402324 23 6 0 -5.660339 -0.748622 -1.156071 24 6 0 3.943101 -0.572113 0.491571 25 6 0 -2.836263 3.584666 -0.383318 26 6 0 5.139616 -0.645048 1.221753 27 6 0 3.982976 -0.109280 -0.832945 28 6 0 6.342533 -0.258835 0.652480 29 6 0 5.180508 0.278092 -1.414068 30 6 0 6.367936 0.206273 -0.671329 31 6 0 7.605671 0.603743 -1.263611 32 1 0 -1.531021 -2.008842 1.069246 33 1 0 -0.331476 1.063786 1.198733 34 1 0 -1.765591 0.383498 2.000915 35 1 0 -0.133809 -2.135201 -1.652081 36 1 0 -1.794021 -2.674816 -1.327278 37 1 0 -0.424454 -3.511206 -0.570287 38 1 0 -0.985480 1.225353 -1.277955 39 1 0 -2.686376 0.083318 -2.517773 40 1 0 -5.988713 -1.269655 0.918530 41 1 0 -5.088772 -0.202657 -3.151978 42 1 0 -3.687194 2.036019 2.224042 43 1 0 3.095209 -1.209222 3.239883 44 1 0 -2.900724 4.328100 -1.165735 45 1 0 5.137247 -1.017455 2.241138 46 1 0 3.057528 -0.055950 -1.396248 47 1 0 7.264162 -0.319590 1.222244 48 1 0 5.204169 0.637897 -2.437758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545657 4.266736 6.301764 0.000000 5 N 4.998355 3.468238 6.048739 2.944710 0.000000 6 N 2.562172 5.332733 8.687257 3.058255 4.821007 7 N 5.869807 4.596602 6.344605 2.787337 1.350837 8 N 7.094579 4.644460 5.845476 4.734562 2.188144 9 N 9.345230 12.817267 15.677241 9.421888 11.092352 10 C 3.815788 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395721 3.814246 12 C 3.593748 2.916439 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952738 4.110231 6.391111 2.829640 4.997052 15 C 1.749184 4.155659 7.834814 2.983043 4.293783 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233252 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255192 9.944588 4.298688 5.638623 19 C 6.554717 2.338541 2.347876 4.869175 4.354435 20 C 7.394373 4.115342 2.358425 4.140094 4.557674 21 C 5.884004 3.516147 5.730087 4.167395 1.340768 22 C 1.712529 6.013764 10.143941 5.040221 5.810424 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623803 11.078839 5.079813 6.603818 25 C 7.016586 5.125606 6.190772 3.986438 2.087555 26 C 4.702765 8.726346 12.394303 6.453843 7.753081 27 C 4.966843 8.027538 10.984718 4.782827 6.664783 28 C 6.077139 9.994842 13.481765 7.370020 8.774280 29 C 6.285550 9.388468 12.191969 5.954142 7.825358 30 C 6.759511 10.294924 13.392418 7.157992 8.808827 31 C 8.184058 11.681283 14.638994 8.382217 10.048886 32 H 2.797431 2.360922 6.092898 3.311163 4.052530 33 H 3.241597 3.883418 7.410409 2.565924 2.075255 34 H 3.293328 2.292751 6.379813 3.357263 2.058590 35 H 4.400725 4.958614 6.931765 2.533446 5.181144 36 H 4.822402 3.917927 5.456446 3.125657 5.120326 37 H 3.893448 4.631727 7.088363 3.854999 5.911124 38 H 5.145168 4.566462 6.340631 0.976646 2.465611 39 H 6.426974 4.495221 4.501525 2.331780 3.832905 40 H 6.972899 2.577328 2.611570 5.841835 5.044320 41 H 8.347080 5.199730 2.601008 4.762145 5.369177 42 H 5.780786 3.093187 5.749175 4.832931 2.128633 43 H 2.449400 6.824888 11.106589 6.073526 6.613365 44 H 7.958275 6.126309 6.627500 4.578609 3.128740 45 H 4.435313 8.713664 12.651276 6.959327 8.009151 46 H 4.893346 7.393260 10.047546 3.846612 5.986703 47 H 6.780769 10.862222 14.484346 8.413374 9.692516 48 H 7.109452 9.856409 12.292752 6.110990 8.123477 6 7 8 9 10 6 N 0.000000 7 N 5.117047 0.000000 8 N 6.985179 2.255322 0.000000 9 N 7.602970 10.708973 12.824988 0.000000 10 C 3.191191 2.945110 4.383095 10.308055 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556551 12 C 3.571872 2.419616 3.596777 10.385139 1.549792 13 C 4.631422 3.311420 4.125840 11.733434 1.531781 14 C 3.005308 5.365019 6.865233 10.069491 2.546780 15 C 1.297568 4.891382 6.464188 8.861623 2.529189 16 C 5.501102 4.152255 4.297839 12.858909 2.570165 17 C 5.440792 3.592190 4.418238 12.085031 2.544930 18 C 1.375824 5.982559 7.793648 6.859204 4.382381 19 C 6.832218 5.042113 4.744792 14.146632 3.860735 20 C 6.783141 4.579431 4.853509 13.434332 3.840033 21 C 6.065422 2.199277 1.324118 12.360752 3.507281 22 C 2.314956 6.420921 7.943067 7.768020 4.753067 23 C 7.360812 5.196058 4.986826 14.384264 4.326840 24 C 2.448983 6.709296 8.678293 5.391740 5.484770 25 C 6.430916 1.323533 1.353615 11.832923 4.039373 26 C 3.734763 7.909833 9.799193 4.832231 6.781706 27 C 2.828006 6.495691 8.631846 4.832480 5.530428 28 C 4.870182 8.771806 10.742995 3.509818 7.876693 29 C 4.212115 7.515805 9.685659 3.509869 6.824007 30 C 5.063484 8.598197 10.693637 2.592090 7.897692 31 C 6.457879 9.732836 11.845644 1.163535 9.213923 32 H 3.327939 4.925409 5.933544 10.929997 2.141520 33 H 2.999286 2.717540 4.209054 9.418401 2.165571 34 H 4.022733 3.298841 3.917529 11.048322 2.202771 35 H 2.764374 5.292315 7.051413 9.268757 2.819080 36 H 4.039512 5.460189 6.747536 11.021569 2.763150 37 H 3.252158 6.374537 7.830156 10.137815 3.497059 38 H 3.752347 1.945282 4.033722 9.615210 1.929745 39 H 5.199040 3.496123 4.751788 11.357860 2.709179 40 H 7.576642 5.867182 5.274225 15.005307 4.724261 41 H 7.518819 5.168795 5.456925 13.820748 4.711589 42 H 6.403042 3.227062 2.154179 12.973114 3.908244 43 H 3.358837 7.255800 8.682537 7.738172 5.766167 44 H 7.142368 2.102566 2.149672 12.020042 4.873402 45 H 4.093857 8.330791 10.071756 5.636195 7.082063 46 H 2.452295 5.728005 7.917211 5.653431 4.738461 47 H 5.836962 9.733129 11.645964 3.491049 8.862080 48 H 4.845913 7.644464 9.863622 3.491083 7.148679 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892027 3.854867 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827792 4.486793 17 C 3.560862 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403990 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851631 5.829162 20 C 4.740687 4.792128 2.440265 4.674930 6.151900 21 C 4.803756 2.523866 3.402058 5.991563 5.401023 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074299 5.062673 2.795197 5.183403 6.522049 24 C 4.924530 5.527604 6.982573 5.318036 3.578027 25 C 5.570234 3.465695 4.006467 6.469734 6.135879 26 C 6.153959 6.680177 8.288255 6.583067 4.722115 27 C 5.200639 5.763015 6.971252 5.365780 4.115763 28 C 7.344212 7.806961 9.382600 7.655720 5.970262 29 C 6.562248 7.035164 8.236687 6.632478 5.501281 30 C 7.522310 7.964421 9.362816 7.679860 6.298498 31 C 8.895473 9.287141 10.656586 8.982938 7.708694 32 H 1.094783 2.806551 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617988 34 H 2.745415 1.088793 2.861042 4.219343 3.076897 35 H 2.163962 4.187654 3.522283 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786056 3.728875 39 H 3.745912 3.881397 2.131157 3.614595 4.907355 40 H 5.161783 5.049963 3.426966 5.636455 6.479494 41 H 5.623863 5.704643 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711517 6.238388 5.568259 43 H 4.949662 5.364074 7.153253 5.830694 3.498206 44 H 6.419488 4.448443 4.798525 7.183221 6.978369 45 H 6.339645 6.867054 8.569995 6.883370 4.849154 46 H 4.546927 5.148252 6.111343 4.615968 3.708981 47 H 8.285549 8.718876 10.374730 8.627691 6.868255 48 H 7.027538 7.462779 8.476350 6.967891 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620440 6.751669 0.000000 19 C 1.385825 2.786133 7.983541 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090479 6.840304 4.147258 4.709980 22 C 6.648505 7.243157 1.373373 8.011343 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880877 7.709710 1.467739 9.232348 9.085538 25 C 4.602854 4.080718 7.279524 5.198142 4.728732 26 C 9.106614 9.076539 2.508201 10.473383 10.449399 27 C 8.053420 7.460773 2.478558 9.350505 8.835490 28 C 10.292958 10.057100 3.777476 11.649483 11.440003 29 C 9.369709 8.619468 3.758539 10.646530 9.979851 30 C 10.414125 9.856157 4.267154 11.731506 11.230773 31 C 11.753712 11.065001 5.695683 13.054159 12.426688 32 H 2.755102 3.856963 4.315350 3.989150 4.830246 33 H 4.123337 4.468702 3.612738 5.446804 5.718627 34 H 2.909168 4.161243 4.713611 4.189130 5.156045 35 H 4.550920 3.809536 4.075188 5.572612 4.968507 36 H 3.362236 2.986495 5.339827 4.149044 3.837181 37 H 4.552827 4.616813 4.323549 5.521910 5.572781 38 H 3.982394 2.866212 4.858417 5.029624 4.178670 39 H 3.355141 1.084345 6.524327 3.870426 2.149189 40 H 2.154289 3.869942 8.651535 1.083857 3.414797 41 H 3.846536 2.167049 8.857364 3.404489 1.084607 42 H 3.347963 4.591129 7.109863 3.980627 5.090041 43 H 7.567308 8.279008 2.219687 8.921906 9.548428 44 H 5.483621 4.605686 7.994916 5.958342 5.140058 45 H 9.245786 9.484209 2.740926 10.618021 10.833711 46 H 7.274573 6.487997 2.666023 8.525459 7.850855 47 H 11.234323 11.094272 4.655301 12.600676 12.476552 48 H 9.696998 8.688888 4.628180 10.915243 10.011792 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711892 8.835076 0.000000 24 C 7.860178 2.536349 9.745355 0.000000 25 C 2.089820 7.649746 5.229716 8.000251 0.000000 26 C 8.956388 3.029934 11.059105 1.403614 9.169590 27 C 7.983111 3.768192 9.669886 1.403619 7.768489 28 C 10.003409 4.411563 12.148239 2.425141 10.004782 29 C 9.138964 4.951277 10.892414 2.426002 8.732954 30 C 10.088555 5.212549 12.075852 2.799651 9.808861 31 C 11.323893 6.617401 13.335197 4.228205 10.894714 32 H 4.797844 4.233772 4.857104 5.688929 5.924604 33 H 3.247296 3.775275 6.101369 4.631227 3.889945 34 H 2.645779 4.497509 5.139778 5.981678 4.132600 35 H 6.304800 4.871529 5.719368 4.864122 6.452123 36 H 5.961841 5.803184 4.322956 6.375276 6.415485 37 H 6.876181 4.697760 5.948908 5.370415 7.496878 38 H 3.671117 5.579702 5.075997 5.536517 3.129238 39 H 4.554461 7.206532 3.375028 7.309973 4.103389 40 H 4.637617 8.530733 2.164087 9.965430 5.932721 41 H 5.520019 9.390065 2.146722 9.746112 5.204142 42 H 1.080769 6.922510 4.803404 8.247741 3.149717 43 H 7.584390 1.081201 9.807965 2.945852 8.443417 44 H 3.135163 8.478645 5.778293 8.578852 1.081215 45 H 9.135403 2.738641 11.322595 2.164555 9.573094 46 H 7.325044 4.028993 8.748639 2.148144 7.001205 47 H 10.886291 5.076645 13.148505 3.409852 10.947128 48 H 9.441259 5.892838 11.027361 3.411068 8.806402 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810330 6.134397 8.076452 7.512759 8.386290 33 H 5.731797 4.911039 6.825696 6.150286 7.008180 34 H 7.024734 6.428033 8.244546 7.740899 8.563092 35 H 6.187769 4.660821 7.125641 5.841455 6.979761 36 H 7.661126 6.340350 8.715500 7.574382 8.680351 37 H 6.510388 5.573826 7.606918 6.818091 7.743799 38 H 6.874863 5.163800 7.721993 6.239811 7.448439 39 H 8.704063 6.881569 9.575426 7.946318 9.241484 40 H 11.149968 10.190619 12.375466 11.514688 12.545628 41 H 11.133066 9.363933 12.047897 10.426388 11.729323 42 H 9.279294 8.531061 10.408247 9.744861 10.622466 43 H 2.927583 4.311140 4.259461 5.312235 5.292631 44 H 9.750865 8.196732 10.477771 9.042707 10.155882 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323046 3.301018 0.000000 34 H 9.926036 2.578046 1.778475 0.000000 35 H 8.219019 3.061664 4.289491 4.727677 0.000000 36 H 9.955261 2.501203 4.743092 4.520062 1.775665 37 H 9.049665 2.483879 4.905979 4.855764 1.774301 38 H 8.613622 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310300 4.507692 4.621309 3.490967 40 H 13.895274 4.521076 6.125992 4.662535 6.452682 41 H 12.859437 5.808497 6.569964 6.159499 5.525946 42 H 11.905627 4.726896 3.641063 2.544243 6.711927 43 H 6.626656 5.172335 4.590755 5.263000 5.934248 44 H 11.147410 6.857701 4.779904 5.184215 7.047454 45 H 4.583085 6.842658 5.943493 7.047662 6.647596 46 H 4.597651 5.563023 4.412832 5.915767 3.817508 47 H 2.673696 8.957244 7.720622 9.090495 8.141754 48 H 2.673387 8.041585 6.636928 8.267048 6.066413 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983402 4.821881 0.000000 39 H 3.133828 4.672215 2.394669 0.000000 40 H 4.961206 6.180784 6.006826 4.954205 0.000000 41 H 4.505162 6.274352 4.731616 2.501101 4.303187 42 H 6.195801 7.016086 4.496713 5.224892 4.234245 43 H 6.849196 5.674905 6.556678 8.261233 9.376031 44 H 7.091666 8.242644 3.647984 4.460059 6.724188 45 H 7.970127 6.712334 7.409587 9.223232 11.207135 46 H 5.513687 4.974456 4.242834 5.854028 9.416249 47 H 9.700404 8.515539 8.757535 10.637822 13.290355 48 H 7.821886 7.237673 6.324713 7.910415 11.839934 41 42 43 44 45 41 H 0.000000 42 H 5.989799 0.000000 43 H 10.432958 7.587128 0.000000 44 H 5.409295 4.166864 9.274838 0.000000 45 H 11.589697 9.337813 2.281268 10.236734 0.000000 46 H 8.334646 7.935623 4.777569 7.400932 4.298872 47 H 13.105055 11.246542 4.716194 11.429276 2.459457 48 H 10.351874 10.136245 6.332074 8.995828 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772813798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230224875 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3053. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3053. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001259 -0.000001739 -0.000001374 2 9 0.000000839 -0.000001205 0.000001035 3 9 -0.000000689 0.000000883 0.000002680 4 8 -0.000000548 0.000000769 0.000000576 5 7 0.000000274 -0.000000532 0.000002404 6 7 0.000000113 -0.000000173 -0.000001389 7 7 -0.000000148 0.000000186 0.000002642 8 7 0.000000280 -0.000000530 0.000004119 9 7 -0.000000920 0.000001194 -0.000003342 10 6 -0.000000062 0.000000033 0.000000579 11 6 0.000000154 -0.000000233 -0.000000614 12 6 0.000000514 -0.000000747 0.000001193 13 6 -0.000000228 0.000000258 0.000001137 14 6 -0.000000381 0.000000566 -0.000001264 15 6 0.000000531 -0.000000587 -0.000001163 16 6 0.000000258 -0.000000350 0.000001293 17 6 -0.000000793 0.000001109 0.000001527 18 6 0.000000466 -0.000000700 -0.000001887 19 6 0.000000100 -0.000000177 0.000001870 20 6 -0.000000968 0.000001343 0.000001998 21 6 0.000000614 -0.000000904 0.000003145 22 6 0.000001147 -0.000001573 -0.000001884 23 6 -0.000000527 0.000000682 0.000002197 24 6 0.000000284 -0.000000295 -0.000002174 25 6 -0.000000223 0.000000245 0.000003687 26 6 0.000000564 -0.000000771 -0.000002791 27 6 -0.000000424 0.000000566 -0.000001897 28 6 0.000000279 -0.000000444 -0.000002941 29 6 -0.000000805 0.000000979 -0.000002295 30 6 -0.000000430 0.000000455 -0.000002749 31 6 -0.000000188 0.000001026 -0.000003325 32 1 0.000000533 -0.000000734 -0.000000574 33 1 0.000000565 -0.000000803 0.000000883 34 1 0.000000944 -0.000001344 0.000001100 35 1 -0.000000742 0.000001069 -0.000001309 36 1 -0.000000578 0.000000839 -0.000000889 37 1 -0.000000219 0.000000355 -0.000002083 38 1 -0.000000602 0.000000813 0.000001294 39 1 -0.000001176 0.000001609 0.000001341 40 1 0.000000451 -0.000000682 0.000001996 41 1 -0.000001467 0.000002003 0.000002269 42 1 0.000001046 -0.000001502 0.000003062 43 1 0.000001541 -0.000002113 -0.000002214 44 1 -0.000000582 0.000000724 0.000004226 45 1 0.000001074 -0.000001432 -0.000003064 46 1 -0.000000633 0.000000941 -0.000001435 47 1 0.000000623 -0.000000739 -0.000003583 48 1 -0.000001120 0.000001663 -0.000002013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004226 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000030 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 51 DE= 5.91D-11 DEPred=-1.27D-11 R=-4.67D+00 Trust test=-4.67D+00 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00162 0.00257 0.00321 0.00360 0.00628 Eigenvalues --- 0.00700 0.01023 0.01231 0.01452 0.01536 Eigenvalues --- 0.01815 0.01901 0.01919 0.02045 0.02060 Eigenvalues --- 0.02123 0.02130 0.02163 0.02168 0.02174 Eigenvalues --- 0.02183 0.02197 0.02207 0.02214 0.02223 Eigenvalues --- 0.02244 0.02252 0.02260 0.02267 0.02425 Eigenvalues --- 0.02481 0.02511 0.02773 0.03239 0.04061 Eigenvalues --- 0.04905 0.05118 0.05397 0.05614 0.05649 Eigenvalues --- 0.05680 0.05926 0.06261 0.06699 0.06849 Eigenvalues --- 0.07909 0.08512 0.08666 0.09173 0.12639 Eigenvalues --- 0.14068 0.15072 0.15566 0.15963 0.15996 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16016 Eigenvalues --- 0.16065 0.16120 0.16221 0.16332 0.17251 Eigenvalues --- 0.17788 0.19924 0.20603 0.21771 0.22079 Eigenvalues --- 0.22557 0.22752 0.23099 0.23902 0.24180 Eigenvalues --- 0.24431 0.24708 0.24945 0.25005 0.25128 Eigenvalues --- 0.25313 0.25718 0.25859 0.26449 0.27389 Eigenvalues --- 0.28005 0.28713 0.30550 0.31886 0.32115 Eigenvalues --- 0.32943 0.33657 0.34255 0.34449 0.34452 Eigenvalues --- 0.34583 0.34669 0.34895 0.35261 0.35343 Eigenvalues --- 0.35361 0.35392 0.35467 0.35552 0.35565 Eigenvalues --- 0.35691 0.35917 0.35971 0.36167 0.36287 Eigenvalues --- 0.37205 0.41047 0.41834 0.42300 0.42497 Eigenvalues --- 0.43219 0.44563 0.44974 0.45521 0.46172 Eigenvalues --- 0.46545 0.46649 0.47174 0.47432 0.47698 Eigenvalues --- 0.48871 0.49177 0.49696 0.49920 0.52187 Eigenvalues --- 0.52966 0.53790 0.55177 0.56438 0.61137 Eigenvalues --- 0.63388 0.66856 1.26183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.70582628D-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= 1.61932896D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 -0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 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2.10887 A59 2.25274 0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 -0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 -0.00000 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0.00000 0.00000 0.00000 0.00784 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.217994D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632920 2.627162 2 9 0 -3.562641 -1.018295 1.751375 3 9 0 -6.953617 -0.906259 -1.480882 4 8 0 -0.769909 0.275704 -1.203494 5 7 0 -2.138935 1.986194 0.764070 6 7 0 1.556363 -1.068368 0.257618 7 7 0 -1.855378 2.696716 -0.349265 8 7 0 -3.726550 3.486158 0.631538 9 7 0 8.613720 0.927775 -1.745953 10 6 0 -1.497854 -0.216111 -0.101702 11 6 0 -0.873061 -1.582479 0.305147 12 6 0 -1.381964 0.793748 1.068174 13 6 0 -2.971752 -0.418650 -0.466329 14 6 0 -0.802273 -2.536193 -0.888770 15 6 0 0.489348 -1.405874 0.914315 16 6 0 -3.934341 -0.803527 0.467703 17 6 0 -3.417782 -0.208119 -1.772174 18 6 0 2.655957 -0.964151 1.077938 19 6 0 -5.274488 -0.974047 0.158767 20 6 0 -4.752334 -0.368050 -2.134221 21 6 0 -3.261078 2.458891 1.325330 22 6 0 2.411910 -1.233585 2.402324 23 6 0 -5.660340 -0.748623 -1.156067 24 6 0 3.943100 -0.572113 0.491572 25 6 0 -2.836258 3.584665 -0.383327 26 6 0 5.139618 -0.645065 1.221748 27 6 0 3.982972 -0.109261 -0.832937 28 6 0 6.342535 -0.258849 0.652477 29 6 0 5.180504 0.278115 -1.414060 30 6 0 6.367934 0.206279 -0.671326 31 6 0 7.605669 0.603752 -1.263607 32 1 0 -1.531022 -2.008841 1.069248 33 1 0 -0.331473 1.063786 1.198726 34 1 0 -1.765587 0.383501 2.000912 35 1 0 -0.133810 -2.135208 -1.652078 36 1 0 -1.794023 -2.674820 -1.327275 37 1 0 -0.424457 -3.511210 -0.570281 38 1 0 -0.985479 1.225348 -1.277961 39 1 0 -2.686377 0.083309 -2.517775 40 1 0 -5.988713 -1.269649 0.918536 41 1 0 -5.088775 -0.202666 -3.151977 42 1 0 -3.687189 2.036026 2.224037 43 1 0 3.095209 -1.209226 3.239882 44 1 0 -2.900720 4.328097 -1.165746 45 1 0 5.137250 -1.017488 2.241127 46 1 0 3.057522 -0.055918 -1.396236 47 1 0 7.264165 -0.319617 1.222235 48 1 0 5.204162 0.637935 -2.437744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545660 4.266736 6.301764 0.000000 5 N 4.998359 3.468237 6.048740 2.944710 0.000000 6 N 2.562172 5.332731 8.687257 3.058255 4.821003 7 N 5.869811 4.596601 6.344606 2.787337 1.350837 8 N 7.094582 4.644458 5.845477 4.734562 2.188144 9 N 9.345230 12.817264 15.677242 9.421886 11.092342 10 C 3.815790 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395722 3.814246 12 C 3.593752 2.916439 6.358540 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826790 14 C 3.952736 4.110233 6.391112 2.829640 4.997052 15 C 1.749184 4.155659 7.834814 2.983044 4.293783 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233253 3.618393 3.615851 2.751130 3.589289 18 C 2.536736 6.255191 9.944587 4.298689 5.638621 19 C 6.554717 2.338541 2.347876 4.869175 4.354435 20 C 7.394373 4.115342 2.358425 4.140094 4.557675 21 C 5.884008 3.516145 5.730088 4.167395 1.340768 22 C 1.712529 6.013763 10.143941 5.040224 5.810426 23 C 7.505943 3.595314 1.342728 4.996780 4.854528 24 C 3.975736 7.623801 11.078839 5.079813 6.603813 25 C 7.016590 5.125604 6.190773 3.986439 2.087555 26 C 4.702765 8.726346 12.394303 6.453845 7.753085 27 C 4.966842 8.027533 10.984717 4.782822 6.664766 28 C 6.077139 9.994841 13.481766 7.370022 8.774281 29 C 6.285549 9.388463 12.191969 5.954138 7.825342 30 C 6.759510 10.294920 13.392418 7.157991 8.808819 31 C 8.184058 11.681281 14.638995 8.382216 10.048878 32 H 2.797431 2.360923 6.092897 3.311163 4.052531 33 H 3.241602 3.883417 7.410410 2.565924 2.075255 34 H 3.293330 2.292751 6.379814 3.357263 2.058590 35 H 4.400724 4.958616 6.931767 2.533445 5.181144 36 H 4.822401 3.917929 5.456447 3.125656 5.120326 37 H 3.893445 4.631729 7.088363 3.854999 5.911124 38 H 5.145172 4.566462 6.340631 0.976646 2.465611 39 H 6.426975 4.495221 4.501525 2.331780 3.832906 40 H 6.972898 2.577328 2.611570 5.841835 5.044319 41 H 8.347080 5.199730 2.601008 4.762145 5.369179 42 H 5.780789 3.093185 5.749175 4.832931 2.128633 43 H 2.449400 6.824887 11.106589 6.073529 6.613368 44 H 7.958279 6.126307 6.627501 4.578610 3.128740 45 H 4.435314 8.713666 12.651277 6.959332 8.009163 46 H 4.893345 7.393252 10.047544 3.846602 5.986677 47 H 6.780769 10.862222 14.484347 8.413377 9.692522 48 H 7.109451 9.856402 12.292751 6.110983 8.123454 6 7 8 9 10 6 N 0.000000 7 N 5.117044 0.000000 8 N 6.985176 2.255322 0.000000 9 N 7.602971 10.708963 12.824977 0.000000 10 C 3.191190 2.945110 4.383095 10.308053 0.000000 11 C 2.483680 4.438998 5.825805 10.025337 1.556551 12 C 3.571868 2.419616 3.596777 10.385132 1.549792 13 C 4.631421 3.311420 4.125840 11.733433 1.531781 14 C 3.005309 5.365018 6.865233 10.069496 2.546780 15 C 1.297568 4.891382 6.464188 8.861623 2.529189 16 C 5.501101 4.152255 4.297838 12.858908 2.570165 17 C 5.440791 3.592191 4.418240 12.085031 2.544930 18 C 1.375824 5.982558 7.793645 6.859204 4.382380 19 C 6.832217 5.042113 4.744791 14.146631 3.860735 20 C 6.783140 4.579433 4.853511 13.434332 3.840033 21 C 6.065419 2.199277 1.324117 12.360741 3.507281 22 C 2.314956 6.420923 7.943069 7.768019 4.753068 23 C 7.360812 5.196058 4.986826 14.384264 4.326840 24 C 2.448983 6.709292 8.678288 5.391741 5.484769 25 C 6.430913 1.323533 1.353615 11.832912 4.039373 26 C 3.734762 7.909838 9.799198 4.832231 6.781707 27 C 2.828008 6.495673 8.631827 4.832480 5.530422 28 C 4.870182 8.771808 10.742996 3.509818 7.876694 29 C 4.212116 7.515787 9.685639 3.509869 6.824002 30 C 5.063485 8.598190 10.693627 2.592090 7.897690 31 C 6.457880 9.732828 11.845633 1.163535 9.213921 32 H 3.327939 4.925409 5.933544 10.929998 2.141520 33 H 2.999282 2.717540 4.209053 9.418392 2.165571 34 H 4.022729 3.298842 3.917529 11.048314 2.202771 35 H 2.764376 5.292315 7.051413 9.268762 2.819080 36 H 4.039513 5.460189 6.747537 11.021574 2.763149 37 H 3.252161 6.374537 7.830156 10.137822 3.497059 38 H 3.752345 1.945282 4.033722 9.615205 1.929745 39 H 5.199039 3.496125 4.751790 11.357861 2.709178 40 H 7.576641 5.867182 5.274224 15.005306 4.724261 41 H 7.518819 5.168797 5.456927 13.820750 4.711589 42 H 6.403038 3.227062 2.154179 12.973103 3.908244 43 H 3.358837 7.255803 8.682539 7.738171 5.766168 44 H 7.142365 2.102567 2.149672 12.020031 4.873402 45 H 4.093855 8.330804 10.071770 5.636196 7.082066 46 H 2.452298 5.727977 7.917183 5.653431 4.738452 47 H 5.836961 9.733136 11.645972 3.491050 8.862082 48 H 4.845914 7.644438 9.863594 3.491083 7.148672 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892026 3.854867 2.489382 0.000000 16 C 3.163009 3.070257 1.395394 3.827793 4.486792 17 C 3.560862 3.635364 1.395886 3.611263 4.890553 18 C 3.665174 4.403988 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851632 5.829161 20 C 4.740687 4.792129 2.440265 4.674930 6.151900 21 C 4.803756 2.523866 3.402058 5.991563 5.401022 22 C 3.912916 4.503723 6.154438 4.781115 2.437232 23 C 5.074299 5.062673 2.795197 5.183403 6.522049 24 C 4.924530 5.527600 6.982572 5.318037 3.578027 25 C 5.570234 3.465695 4.006467 6.469734 6.135879 26 C 6.153958 6.680179 8.288256 6.583063 4.722114 27 C 5.200640 5.763002 6.971249 5.365788 4.115763 28 C 7.344212 7.806961 9.382601 7.655718 5.970262 29 C 6.562250 7.035151 8.236684 6.632486 5.501281 30 C 7.522311 7.964415 9.362815 7.679864 6.298498 31 C 8.895474 9.287134 10.656585 8.982942 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187976 2.617987 34 H 2.745414 1.088793 2.861042 4.219342 3.076895 35 H 2.163962 4.187653 3.522284 1.090995 2.739823 36 H 2.169374 4.235438 2.686741 1.093193 3.442199 37 H 2.165092 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786056 3.728876 39 H 3.745911 3.881397 2.131157 3.614594 4.907355 40 H 5.161783 5.049963 3.426966 5.636457 6.479494 41 H 5.623863 5.704644 3.426534 5.379735 7.006989 42 H 4.969409 2.862400 3.711517 6.238388 5.568258 43 H 4.949662 5.364075 7.153254 5.830693 3.498206 44 H 6.419488 4.448443 4.798525 7.183221 6.978369 45 H 6.339643 6.867063 8.569997 6.883361 4.849152 46 H 4.546930 5.148231 6.111338 4.615983 3.708982 47 H 8.285548 8.718880 10.374732 8.627687 6.868255 48 H 7.027541 7.462761 8.476345 6.967903 6.135384 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620439 6.751669 0.000000 19 C 1.385825 2.786133 7.983540 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090480 6.840301 4.147258 4.709982 22 C 6.648504 7.243158 1.373373 8.011343 8.523836 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880876 7.709710 1.467739 9.232347 9.085538 25 C 4.602854 4.080719 7.279522 5.198142 4.728734 26 C 9.106614 9.076540 2.508200 10.473383 10.449400 27 C 8.053416 7.460771 2.478558 9.350502 8.835489 28 C 10.292958 10.057102 3.777476 11.649483 11.440005 29 C 9.369705 8.619466 3.758539 10.646527 9.979851 30 C 10.414124 9.856157 4.267154 11.731505 11.230773 31 C 11.753710 11.065002 5.695683 13.054158 12.426689 32 H 2.755101 3.856961 4.315350 3.989149 4.830244 33 H 4.123337 4.468702 3.612735 5.446804 5.718627 34 H 2.909168 4.161243 4.713608 4.189131 5.156046 35 H 4.550921 3.809537 4.075188 5.572614 4.968508 36 H 3.362238 2.986494 5.339827 4.149046 3.837180 37 H 4.552828 4.616812 4.323550 5.521911 5.572780 38 H 3.982394 2.866212 4.858417 5.029624 4.178671 39 H 3.355141 1.084345 6.524328 3.870426 2.149189 40 H 2.154289 3.869942 8.651534 1.083857 3.414797 41 H 3.846535 2.167049 8.857364 3.404489 1.084607 42 H 3.347962 4.591129 7.109859 3.980627 5.090042 43 H 7.567308 8.279009 2.219687 8.921906 9.548429 44 H 5.483621 4.605688 7.994915 5.958342 5.140059 45 H 9.245787 9.484211 2.740926 10.618022 10.833712 46 H 7.274568 6.487993 2.666023 8.525455 7.850853 47 H 11.234324 11.094274 4.655301 12.600677 12.476553 48 H 9.696993 8.688885 4.628180 10.915240 10.011790 21 22 23 24 25 21 C 0.000000 22 C 6.853984 0.000000 23 C 4.711893 8.835076 0.000000 24 C 7.860173 2.536348 9.745355 0.000000 25 C 2.089820 7.649749 5.229717 8.000247 0.000000 26 C 8.956392 3.029935 11.059106 1.403614 9.169595 27 C 7.983093 3.768190 9.669884 1.403619 7.768471 28 C 10.003410 4.411563 12.148239 2.425141 10.004785 29 C 9.138947 4.951276 10.892413 2.426002 8.732935 30 C 10.088547 5.212548 12.075852 2.799651 9.808853 31 C 11.323883 6.617401 13.335198 4.228206 10.894704 32 H 4.797844 4.233772 4.857103 5.688929 5.924604 33 H 3.247296 3.775277 6.101369 4.631221 3.889945 34 H 2.645779 4.497508 5.139779 5.981673 4.132600 35 H 6.304800 4.871529 5.719369 4.864123 6.452123 36 H 5.961842 5.803184 4.322957 6.375278 6.415485 37 H 6.876181 4.697759 5.948908 5.370417 7.496878 38 H 3.671117 5.579704 5.075997 5.536515 3.129238 39 H 4.554462 7.206533 3.375029 7.309974 4.103391 40 H 4.637616 8.530732 2.164087 9.965428 5.932721 41 H 5.520021 9.390065 2.146722 9.746112 5.204144 42 H 1.080769 6.922510 4.803405 8.247735 3.149717 43 H 7.584391 1.081201 9.807965 2.945852 8.443420 44 H 3.135163 8.478648 5.778294 8.578848 1.081215 45 H 9.135416 2.738642 11.322596 2.164555 9.573109 46 H 7.325018 4.028992 8.748637 2.148144 7.001176 47 H 10.886298 5.076645 13.148506 3.409853 10.947137 48 H 9.441234 5.892836 11.027360 3.411068 8.806373 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430889 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810328 6.134398 8.076451 7.512760 8.386290 33 H 5.731800 4.911022 6.825696 6.150270 7.008172 34 H 7.024734 6.428020 8.244545 7.740886 8.563085 35 H 6.187765 4.660831 7.125639 5.841464 6.979764 36 H 7.661122 6.340358 8.715498 7.574390 8.680354 37 H 6.510383 5.573839 7.606916 6.818104 7.743805 38 H 6.874867 5.163790 7.721995 6.239801 7.448435 39 H 8.704065 6.881568 9.575427 7.946317 9.241485 40 H 11.149967 10.190616 12.375466 11.514685 12.545626 41 H 11.133068 9.363933 12.047898 10.426389 11.729324 42 H 9.279297 8.531044 10.408247 9.744843 10.622457 43 H 2.927584 4.311138 4.259461 5.312232 5.292630 44 H 9.750871 8.196714 10.477774 9.042687 10.155874 45 H 1.085283 3.406921 2.133555 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323037 3.301019 0.000000 34 H 9.926028 2.578046 1.778475 0.000000 35 H 8.219024 3.061664 4.289489 4.727677 0.000000 36 H 9.955265 2.501204 4.743091 4.520063 1.775665 37 H 9.049671 2.483879 4.905979 4.855764 1.774301 38 H 8.613618 4.033235 2.566672 3.473943 3.486923 39 H 10.381234 4.310299 4.507692 4.621309 3.490966 40 H 13.895273 4.521076 6.125993 4.662535 6.452684 41 H 12.859438 5.808495 6.569965 6.159499 5.525947 42 H 11.905617 4.726896 3.641063 2.544244 6.711927 43 H 6.626655 5.172335 4.590758 5.263000 5.934247 44 H 11.147400 6.857701 4.779904 5.184215 7.047454 45 H 4.583086 6.842655 5.943504 7.047669 6.647587 46 H 4.597652 5.563026 4.412805 5.915748 3.817525 47 H 2.673696 8.957243 7.720627 9.090497 8.141749 48 H 2.673387 8.041587 6.636906 8.267031 6.066427 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983401 4.821881 0.000000 39 H 3.133826 4.672214 2.394670 0.000000 40 H 4.961209 6.180786 6.006826 4.954205 0.000000 41 H 4.505161 6.274350 4.731617 2.501101 4.303187 42 H 6.195802 7.016086 4.496713 5.224893 4.234245 43 H 6.849196 5.674904 6.556681 8.261235 9.376030 44 H 7.091665 8.242645 3.647985 4.460061 6.724187 45 H 7.970119 6.712321 7.409596 9.223234 11.207135 46 H 5.513701 4.974478 4.242815 5.854025 9.416245 47 H 9.700400 8.515533 8.757541 10.637825 13.290356 48 H 7.821898 7.237692 6.324698 7.910413 11.839930 41 42 43 44 45 41 H 0.000000 42 H 5.989800 0.000000 43 H 10.432958 7.587129 0.000000 44 H 5.409298 4.166864 9.274841 0.000000 45 H 11.589698 9.337824 2.281273 10.236749 0.000000 46 H 8.334645 7.935599 4.777565 7.400902 4.298872 47 H 13.105057 11.246547 4.716195 11.429286 2.459458 48 H 10.351874 10.136222 6.332071 8.995798 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1773596525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1231007563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2610 2172. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2266 83. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001237 -0.000001745 -0.000001391 2 9 0.000000833 -0.000001203 0.000001014 3 9 -0.000000682 0.000000883 0.000002680 4 8 -0.000000534 0.000000762 0.000000600 5 7 0.000000331 -0.000000606 0.000002418 6 7 0.000000085 -0.000000182 -0.000001350 7 7 -0.000000123 0.000000195 0.000002636 8 7 0.000000318 -0.000000519 0.000004063 9 7 -0.000000832 0.000001220 -0.000003388 10 6 -0.000000063 0.000000032 0.000000566 11 6 0.000000157 -0.000000212 -0.000000590 12 6 0.000000531 -0.000000752 0.000001187 13 6 -0.000000238 0.000000261 0.000001157 14 6 -0.000000377 0.000000556 -0.000001266 15 6 0.000000497 -0.000000598 -0.000001186 16 6 0.000000259 -0.000000354 0.000001312 17 6 -0.000000788 0.000001112 0.000001524 18 6 0.000000497 -0.000000709 -0.000001893 19 6 0.000000134 -0.000000182 0.000001900 20 6 -0.000000971 0.000001349 0.000001981 21 6 0.000000580 -0.000000841 0.000003099 22 6 0.000001157 -0.000001561 -0.000001895 23 6 -0.000000549 0.000000680 0.000002183 24 6 0.000000250 -0.000000292 -0.000002183 25 6 -0.000000321 0.000000264 0.000003755 26 6 0.000000643 -0.000000748 -0.000002798 27 6 -0.000000348 0.000000595 -0.000001965 28 6 0.000000326 -0.000000339 -0.000003177 29 6 -0.000000586 0.000000952 -0.000002176 30 6 -0.000000340 0.000000486 -0.000002813 31 6 -0.000000647 0.000000877 -0.000003098 32 1 0.000000544 -0.000000729 -0.000000583 33 1 0.000000560 -0.000000807 0.000000884 34 1 0.000000939 -0.000001341 0.000001102 35 1 -0.000000741 0.000001067 -0.000001314 36 1 -0.000000575 0.000000837 -0.000000890 37 1 -0.000000220 0.000000358 -0.000002086 38 1 -0.000000617 0.000000818 0.000001286 39 1 -0.000001176 0.000001619 0.000001334 40 1 0.000000445 -0.000000686 0.000001992 41 1 -0.000001469 0.000002006 0.000002269 42 1 0.000001042 -0.000001519 0.000003083 43 1 0.000001550 -0.000002109 -0.000002197 44 1 -0.000000570 0.000000707 0.000004240 45 1 0.000001065 -0.000001420 -0.000003024 46 1 -0.000000645 0.000000919 -0.000001441 47 1 0.000000571 -0.000000727 -0.000003577 48 1 -0.000001139 0.000001625 -0.000001984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004240 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000026 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 52 DE= -1.96D-11 DEPred=-1.22D-12 R= 1.61D+01 Trust test= 1.61D+01 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00144 0.00224 0.00336 0.00366 0.00640 Eigenvalues --- 0.00695 0.01024 0.01251 0.01450 0.01536 Eigenvalues --- 0.01815 0.01899 0.01922 0.02045 0.02061 Eigenvalues --- 0.02123 0.02130 0.02166 0.02168 0.02176 Eigenvalues --- 0.02183 0.02197 0.02207 0.02216 0.02223 Eigenvalues --- 0.02244 0.02252 0.02260 0.02267 0.02423 Eigenvalues --- 0.02479 0.02511 0.02774 0.03231 0.04064 Eigenvalues --- 0.04903 0.05127 0.05411 0.05621 0.05650 Eigenvalues --- 0.05680 0.05922 0.06261 0.06703 0.06844 Eigenvalues --- 0.07902 0.08536 0.08670 0.09180 0.12684 Eigenvalues --- 0.14484 0.15077 0.15562 0.15962 0.15997 Eigenvalues --- 0.16000 0.16005 0.16006 0.16009 0.16015 Eigenvalues --- 0.16065 0.16118 0.16242 0.16332 0.17244 Eigenvalues --- 0.17833 0.19914 0.20608 0.21772 0.22079 Eigenvalues --- 0.22568 0.22758 0.23199 0.23952 0.24183 Eigenvalues --- 0.24487 0.24709 0.24953 0.25004 0.25146 Eigenvalues --- 0.25312 0.25760 0.25896 0.26479 0.27444 Eigenvalues --- 0.27995 0.28716 0.30568 0.31925 0.32202 Eigenvalues --- 0.32968 0.33689 0.34253 0.34452 0.34461 Eigenvalues --- 0.34606 0.34677 0.34887 0.35302 0.35342 Eigenvalues --- 0.35362 0.35410 0.35473 0.35551 0.35581 Eigenvalues --- 0.35703 0.35923 0.35980 0.36171 0.36302 Eigenvalues --- 0.37264 0.41166 0.41803 0.42338 0.42713 Eigenvalues --- 0.43236 0.44633 0.45007 0.45560 0.46175 Eigenvalues --- 0.46555 0.46777 0.47352 0.47445 0.47749 Eigenvalues --- 0.49130 0.49251 0.49759 0.50086 0.52198 Eigenvalues --- 0.53027 0.53812 0.55443 0.56468 0.61208 Eigenvalues --- 0.63458 0.67050 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.45844061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44388926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 -0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53369 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.10887 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12944 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07533 0.00000 0.00000 -0.00000 -0.00000 2.07533 A72 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A73 2.07375 0.00000 0.00000 -0.00000 -0.00000 2.07375 A74 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 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-3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00001 -0.00001 0.02243 D103 0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00001 -0.00001 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000330 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.473806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632887 2.627162 2 9 0 -3.562648 -1.018320 1.751361 3 9 0 -6.953605 -0.906265 -1.480916 4 8 0 -0.769906 0.275738 -1.203472 5 7 0 -2.138961 1.986191 0.764105 6 7 0 1.556370 -1.068363 0.257615 7 7 0 -1.855402 2.696730 -0.349218 8 7 0 -3.726594 3.486134 0.631576 9 7 0 8.613740 0.927702 -1.745982 10 6 0 -1.497855 -0.216097 -0.101692 11 6 0 -0.873055 -1.582466 0.305143 12 6 0 -1.381980 0.793748 1.068198 13 6 0 -2.971750 -0.418641 -0.466331 14 6 0 -0.802263 -2.536167 -0.888785 15 6 0 0.489352 -1.405860 0.914312 16 6 0 -3.934342 -0.803538 0.467689 17 6 0 -3.417773 -0.208094 -1.772176 18 6 0 2.655962 -0.964138 1.077936 19 6 0 -5.274485 -0.974063 0.158743 20 6 0 -4.752321 -0.368030 -2.134233 21 6 0 -3.261115 2.458866 1.325360 22 6 0 2.411911 -1.233555 2.402325 23 6 0 -5.660331 -0.748623 -1.156091 24 6 0 3.943108 -0.572113 0.491567 25 6 0 -2.836294 3.584667 -0.383279 26 6 0 5.139615 -0.644994 1.221767 27 6 0 3.982994 -0.109348 -0.832973 28 6 0 6.342535 -0.258796 0.652490 29 6 0 5.180529 0.278009 -1.414102 30 6 0 6.367949 0.206243 -0.671344 31 6 0 7.605687 0.603697 -1.263631 32 1 0 -1.531014 -2.008841 1.069240 33 1 0 -0.331492 1.063794 1.198759 34 1 0 -1.765604 0.383487 2.000930 35 1 0 -0.133804 -2.135169 -1.652090 36 1 0 -1.794012 -2.674798 -1.327288 37 1 0 -0.424438 -3.511185 -0.570307 38 1 0 -0.985484 1.225380 -1.277929 39 1 0 -2.686366 0.083350 -2.517769 40 1 0 -5.988713 -1.269681 0.918503 41 1 0 -5.088756 -0.202634 -3.151989 42 1 0 -3.687229 2.035982 2.224057 43 1 0 3.095207 -1.209193 3.239885 44 1 0 -2.900757 4.328109 -1.165689 45 1 0 5.137238 -1.017344 2.241174 46 1 0 3.057553 -0.056058 -1.396289 47 1 0 7.264157 -0.319508 1.222269 48 1 0 5.204199 0.637761 -2.437809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454875 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545640 4.266735 6.301764 0.000000 5 N 4.998334 3.468234 6.048737 2.944710 0.000000 6 N 2.562172 5.332741 8.687257 3.058258 4.821027 7 N 5.869785 4.596598 6.344602 2.787338 1.350837 8 N 7.094559 4.644449 5.845459 4.734559 2.188144 9 N 9.345233 12.817287 15.677242 9.421899 11.092408 10 C 3.815777 2.888033 5.669549 1.409160 2.451671 11 C 2.840281 3.105434 6.373409 2.395721 3.814246 12 C 3.593729 2.916438 6.358539 2.409036 1.444788 13 C 4.998377 2.372116 4.137913 2.423563 2.826788 14 C 3.952747 4.110226 6.391104 2.829643 4.997052 15 C 1.749184 4.155664 7.834815 2.983037 4.293786 16 C 5.235003 1.353551 3.594936 3.737816 3.330742 17 C 6.233247 3.618393 3.615851 2.751130 3.589285 18 C 2.536737 6.255202 9.944589 4.298684 5.638636 19 C 6.554719 2.338541 2.347876 4.869175 4.354432 20 C 7.394370 4.115342 2.358425 4.140095 4.557672 21 C 5.883986 3.516137 5.730076 4.167392 1.340768 22 C 1.712529 6.013770 10.143942 5.040207 5.810418 23 C 7.505944 3.595314 1.342728 4.996781 4.854525 24 C 3.975737 7.623816 11.078840 5.079814 6.603844 25 C 7.016564 5.125598 6.190761 3.986438 2.087555 26 C 4.702765 8.726353 12.394302 6.453834 7.753080 27 C 4.966845 8.027561 10.984721 4.782846 6.664853 28 C 6.077140 9.994851 13.481764 7.370016 8.774291 29 C 6.285552 9.388491 12.191972 5.954162 7.825433 30 C 6.759512 10.294941 13.392418 7.157999 8.808872 31 C 8.184060 11.681302 14.638995 8.382227 10.048938 32 H 2.797434 2.360923 6.092902 3.311163 4.052528 33 H 3.241573 3.883418 7.410409 2.565921 2.075255 34 H 3.293311 2.292752 6.379817 3.357262 2.058590 35 H 4.400735 4.958609 6.931752 2.533447 5.181144 36 H 4.822409 3.917917 5.456437 3.125666 5.120325 37 H 3.893465 4.631725 7.088359 3.855000 5.911124 38 H 5.145150 4.566461 6.340629 0.976646 2.465612 39 H 6.426966 4.495221 4.501525 2.331782 3.832904 40 H 6.972903 2.577329 2.611570 5.841835 5.044317 41 H 8.347076 5.199730 2.601008 4.762146 5.369175 42 H 5.780769 3.093173 5.749162 4.832927 2.128632 43 H 2.449399 6.824894 11.106590 6.073511 6.613356 44 H 7.958253 6.126302 6.627489 4.578609 3.128740 45 H 4.435313 8.713664 12.651276 6.959310 8.009121 46 H 4.893348 7.393288 10.047551 3.846649 5.986805 47 H 6.780769 10.862227 14.484344 8.413364 9.692511 48 H 7.109454 9.856437 12.292755 6.111021 8.123577 6 7 8 9 10 6 N 0.000000 7 N 5.117066 0.000000 8 N 6.985199 2.255322 0.000000 9 N 7.602970 10.709031 12.825062 0.000000 10 C 3.191199 2.945110 4.383090 10.308071 0.000000 11 C 2.483680 4.438999 5.825801 10.025335 1.556552 12 C 3.571891 2.419616 3.596776 10.385181 1.549792 13 C 4.631426 3.311418 4.125829 11.733445 1.531780 14 C 3.005300 5.365020 6.865226 10.069473 2.546780 15 C 1.297568 4.891383 6.464190 8.861623 2.529188 16 C 5.501107 4.152253 4.297825 12.858923 2.570165 17 C 5.440792 3.592188 4.418226 12.085033 2.544929 18 C 1.375824 5.982569 7.793663 6.859205 4.382384 19 C 6.832222 5.042110 4.744776 14.146642 3.860734 20 C 6.783140 4.579429 4.853494 13.434331 3.840033 21 C 6.065442 2.199277 1.324117 12.360817 3.507276 22 C 2.314956 6.420910 7.943064 7.768023 4.753061 23 C 7.360813 5.196055 4.986809 14.384268 4.326840 24 C 2.448983 6.709320 8.678324 5.391741 5.484778 25 C 6.430935 1.323533 1.353615 11.832992 4.039370 26 C 3.734766 7.909828 9.799194 4.832231 6.781704 27 C 2.828002 6.495765 8.631926 4.832480 5.530450 28 C 4.870184 8.771814 10.743011 3.509818 7.876696 29 C 4.212111 7.515884 9.685748 3.509870 6.824030 30 C 5.063484 8.598243 10.693694 2.592090 7.897705 31 C 6.457879 9.732890 11.845710 1.163535 9.213938 32 H 3.327938 4.925408 5.933538 10.929995 2.141520 33 H 2.999311 2.717538 4.209055 9.418450 2.165570 34 H 4.022751 3.298841 3.917529 11.048362 2.202772 35 H 2.764369 5.292317 7.051406 9.268740 2.819079 36 H 4.039507 5.460192 6.747526 11.021553 2.763151 37 H 3.252143 6.374539 7.830149 10.137781 3.497060 38 H 3.752356 1.945285 4.033721 9.615237 1.929745 39 H 5.199038 3.496122 4.751778 11.357860 2.709179 40 H 7.576647 5.867179 5.274209 15.005319 4.724260 41 H 7.518816 5.168792 5.456910 13.820743 4.711589 42 H 6.403060 3.227062 2.154179 12.973178 3.908238 43 H 3.358837 7.255786 8.682531 7.738178 5.766160 44 H 7.142386 2.102567 2.149672 12.020114 4.873400 45 H 4.093864 8.330756 10.071725 5.636194 7.082054 46 H 2.452286 5.728117 7.917323 5.653432 4.738495 47 H 5.836965 9.733119 11.645962 3.491049 8.862078 48 H 4.845908 7.644575 9.863743 3.491084 7.148710 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060891 0.000000 15 C 1.502808 2.892030 3.854868 2.489382 0.000000 16 C 3.163009 3.070257 1.395393 3.827786 4.486795 17 C 3.560862 3.635363 1.395886 3.611260 4.890551 18 C 3.665174 4.404002 5.861183 4.277685 2.217226 19 C 4.445692 4.370796 2.449857 4.851624 5.829164 20 C 4.740687 4.792128 2.440265 4.674924 6.151899 21 C 4.803752 2.523866 3.402049 5.991556 5.401025 22 C 3.912916 4.503716 6.154435 4.781120 2.437232 23 C 5.074299 5.062673 2.795197 5.183396 6.522050 24 C 4.924530 5.527626 6.982577 5.318028 3.578027 25 C 5.570232 3.465695 4.006460 6.469731 6.135879 26 C 6.153963 6.680177 8.288254 6.583075 4.722117 27 C 5.200634 5.763071 6.971266 5.365748 4.115760 28 C 7.344215 7.806971 9.382601 7.655722 5.970264 29 C 6.562244 7.035221 8.236701 6.632446 5.501279 30 C 7.522309 7.964456 9.362824 7.679845 6.298498 31 C 8.895472 9.287180 10.656596 8.982921 7.708695 32 H 1.094783 2.806548 2.638642 2.154765 2.114112 33 H 2.845089 1.092472 3.455589 4.187980 2.617992 34 H 2.745416 1.088793 2.861044 4.219343 3.076902 35 H 2.163962 4.187656 3.522276 1.090995 2.739824 36 H 2.169374 4.235438 2.686737 1.093193 3.442199 37 H 2.165092 4.704682 4.007921 1.093087 2.733405 38 H 3.225330 2.418229 2.703100 3.786058 3.728872 39 H 3.745913 3.881397 2.131158 3.614595 4.907352 40 H 5.161783 5.049963 3.426966 5.636447 6.479498 41 H 5.623863 5.704642 3.426534 5.379730 7.006986 42 H 4.969404 2.862399 3.711506 6.238378 5.568262 43 H 4.949662 5.364066 7.153249 5.830699 3.498206 44 H 6.419487 4.448442 4.798518 7.183219 6.978369 45 H 6.339653 6.867033 8.569989 6.883396 4.849160 46 H 4.546919 5.148332 6.111365 4.615916 3.708975 47 H 8.285553 8.718874 10.374728 8.627702 6.868258 48 H 7.027532 7.462853 8.476370 6.967845 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620445 6.751666 0.000000 19 C 1.385825 2.786133 7.983546 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439783 4.090470 6.840320 4.147246 4.709970 22 C 6.648507 7.243151 1.373373 8.011347 8.523832 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880885 7.709709 1.467739 9.232354 9.085536 25 C 4.602846 4.080709 7.279536 5.198132 4.728722 26 C 9.106616 9.076534 2.508201 10.473385 10.449395 27 C 8.053436 7.460778 2.478558 9.350516 8.835492 28 C 10.292963 10.057096 3.777477 11.649487 11.439999 29 C 9.369725 8.619473 3.758539 10.646541 9.979853 30 C 10.414136 9.856158 4.267155 11.731514 11.230771 31 C 11.753725 11.065003 5.695684 13.054168 12.426687 32 H 2.755105 3.856967 4.315350 3.989153 4.830250 33 H 4.123337 4.468700 3.612753 5.446804 5.718626 34 H 2.909171 4.161245 4.713624 4.189134 5.156048 35 H 4.550911 3.809526 4.075187 5.572601 4.968495 36 H 3.362227 2.986495 5.339825 4.149033 3.837177 37 H 4.552825 4.616812 4.323543 5.521907 5.572778 38 H 3.982393 2.866210 4.858417 5.029623 4.178669 39 H 3.355141 1.084345 6.524322 3.870426 2.149189 40 H 2.154289 3.869942 8.651542 1.083857 3.414797 41 H 3.846535 2.167049 8.857360 3.404489 1.084607 42 H 3.347949 4.591118 7.109879 3.980613 5.090029 43 H 7.567310 8.279002 2.219688 8.921910 9.548424 44 H 5.483613 4.605678 7.994926 5.958332 5.140047 45 H 9.245784 9.484202 2.740928 10.618021 10.833705 46 H 7.274595 6.488008 2.666022 8.525474 7.850860 47 H 11.234324 11.094266 4.655302 12.600677 12.476545 48 H 9.697019 8.688897 4.628180 10.915258 10.011796 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711881 8.835076 0.000000 24 C 7.860209 2.536350 9.745357 0.000000 25 C 2.089820 7.649738 5.229706 8.000279 0.000000 26 C 8.956391 3.029933 11.059104 1.403614 9.169587 27 C 7.983185 3.768195 9.669892 1.403619 7.768568 28 C 10.003426 4.411563 12.148238 2.425141 10.004794 29 C 9.139045 4.951281 10.892419 2.426003 8.733042 30 C 10.088608 5.212552 12.075855 2.799652 9.808915 31 C 11.323953 6.617405 13.335201 4.228207 10.894777 32 H 4.797838 4.233773 4.857109 5.688928 5.924600 33 H 3.247298 3.775267 6.101368 4.631255 3.889945 34 H 2.645779 4.497507 5.139781 5.981701 4.132599 35 H 6.304795 4.871535 5.719355 4.864116 6.452120 36 H 5.961831 5.803187 4.322948 6.375270 6.415481 37 H 6.876176 4.697767 5.948904 5.370399 7.496875 38 H 3.671117 5.579688 5.075996 5.536526 3.129238 39 H 4.554454 7.206523 3.375028 7.309970 4.103382 40 H 4.637605 8.530739 2.164087 9.965438 5.932712 41 H 5.520010 9.390059 2.146722 9.746107 5.204132 42 H 1.080769 6.922511 4.803391 8.247771 3.149717 43 H 7.584385 1.081201 9.807965 2.945855 8.443406 44 H 3.135163 8.478636 5.778282 8.578879 1.081215 45 H 9.135376 2.738636 11.322593 2.164556 9.573059 46 H 7.325147 4.028998 8.748648 2.148144 7.001320 47 H 10.886291 5.076643 13.148502 3.409853 10.947121 48 H 9.441367 5.892843 11.027369 3.411068 8.806524 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451727 2.451551 1.428555 32 H 6.810333 6.134392 8.076454 7.512754 8.386288 33 H 5.731797 4.911109 6.825708 6.150356 7.008223 34 H 7.024736 6.428084 8.244557 7.740951 8.563127 35 H 6.187781 4.660787 7.125646 5.841422 6.979747 36 H 7.661134 6.340323 8.715503 7.574354 8.680338 37 H 6.510397 5.573774 7.606918 6.818038 7.743772 38 H 6.874854 5.163841 7.721991 6.239853 7.448460 39 H 8.704056 6.881572 9.575419 7.946320 9.241482 40 H 11.149972 10.190632 12.375472 11.514702 12.545638 41 H 11.133060 9.363931 12.047889 10.426385 11.729317 42 H 9.279299 8.531131 10.408265 9.744937 10.622518 43 H 2.927580 4.311148 4.259461 5.312243 5.292637 44 H 9.750860 8.196813 10.477782 9.042798 10.155937 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323093 3.301016 0.000000 34 H 9.926074 2.578043 1.778475 0.000000 35 H 8.219003 3.061664 4.289497 4.727679 0.000000 36 H 9.955246 2.501202 4.743094 4.520060 1.775665 37 H 9.049633 2.483880 4.905982 4.855764 1.774300 38 H 8.613647 4.033235 2.566671 3.473944 3.486925 39 H 10.381231 4.310305 4.507691 4.621311 3.490959 40 H 13.895285 4.521079 6.125993 4.662538 6.452672 41 H 12.859431 5.808501 6.569963 6.159501 5.525934 42 H 11.905686 4.726887 3.641065 2.544242 6.711918 43 H 6.626663 5.172336 4.590744 5.262995 5.934254 44 H 11.147475 6.857698 4.779904 5.184215 7.047451 45 H 4.583085 6.842666 5.943465 7.047643 6.647626 46 H 4.597652 5.563015 4.412932 5.915837 3.817446 47 H 2.673696 8.957248 7.720619 9.090494 8.141768 48 H 2.673388 8.041578 6.637018 8.267116 6.066364 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983409 4.821882 0.000000 39 H 3.133834 4.672216 2.394668 0.000000 40 H 4.961194 6.180780 6.006825 4.954205 0.000000 41 H 4.505160 6.274349 4.731614 2.501101 4.303187 42 H 6.195787 7.016077 4.496711 5.224884 4.234230 43 H 6.849200 5.674913 6.556663 8.261224 9.376037 44 H 7.091664 8.242642 3.647985 4.460052 6.724178 45 H 7.970151 6.712370 7.409563 9.223223 11.207137 46 H 5.513642 4.974376 4.242904 5.854037 9.416266 47 H 9.700415 8.515552 8.757524 10.637813 13.290359 48 H 7.821845 7.237601 6.324775 7.910421 11.839950 41 42 43 44 45 41 H 0.000000 42 H 5.989788 0.000000 43 H 10.432952 7.587127 0.000000 44 H 5.409284 4.166865 9.274825 0.000000 45 H 11.589691 9.337789 2.281255 10.236696 0.000000 46 H 8.334646 7.935718 4.777578 7.401050 4.298872 47 H 13.105047 11.246544 4.716191 11.429267 2.459456 48 H 10.351871 10.136346 6.332085 8.995958 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1770628722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228039401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001176 -0.000001738 -0.000001596 2 9 0.000000779 -0.000001221 0.000000993 3 9 -0.000000682 0.000000870 0.000002708 4 8 -0.000000556 0.000000761 0.000000314 5 7 0.000000559 -0.000000521 0.000002002 6 7 0.000000364 -0.000000084 -0.000001418 7 7 -0.000000390 0.000000204 0.000002838 8 7 0.000000187 -0.000000048 0.000003847 9 7 -0.000000717 0.000001282 -0.000003456 10 6 0.000000145 -0.000000036 0.000000828 11 6 0.000000204 -0.000000139 -0.000000637 12 6 0.000000515 -0.000000523 0.000001244 13 6 -0.000000054 0.000000293 0.000000890 14 6 -0.000000388 0.000000442 -0.000001267 15 6 0.000000302 -0.000000679 -0.000000788 16 6 0.000000078 -0.000000490 0.000001753 17 6 -0.000000998 0.000001119 0.000001264 18 6 0.000000469 -0.000000727 -0.000001790 19 6 0.000000006 -0.000000162 0.000001773 20 6 -0.000001123 0.000001275 0.000002151 21 6 0.000000814 -0.000001264 0.000003339 22 6 0.000001222 -0.000001564 -0.000001937 23 6 -0.000000286 0.000000793 0.000002014 24 6 0.000000296 -0.000000293 -0.000002208 25 6 -0.000000141 0.000000027 0.000003766 26 6 0.000000634 -0.000000757 -0.000002842 27 6 -0.000000421 0.000000607 -0.000001956 28 6 0.000000246 -0.000000477 -0.000002966 29 6 -0.000000699 0.000000980 -0.000002153 30 6 -0.000000171 0.000000571 -0.000002949 31 6 -0.000000826 0.000000810 -0.000003004 32 1 0.000000517 -0.000000734 -0.000000566 33 1 0.000000501 -0.000000797 0.000000899 34 1 0.000000900 -0.000001434 0.000001098 35 1 -0.000000704 0.000001119 -0.000001333 36 1 -0.000000606 0.000000850 -0.000000893 37 1 -0.000000234 0.000000385 -0.000002074 38 1 -0.000000593 0.000000823 0.000001342 39 1 -0.000001108 0.000001593 0.000001397 40 1 0.000000475 -0.000000683 0.000002028 41 1 -0.000001448 0.000001996 0.000002308 42 1 0.000000898 -0.000001489 0.000003202 43 1 0.000001561 -0.000002097 -0.000002286 44 1 -0.000000597 0.000000733 0.000004221 45 1 0.000001056 -0.000001471 -0.000003067 46 1 -0.000000602 0.000000970 -0.000001430 47 1 0.000000597 -0.000000760 -0.000003588 48 1 -0.000001157 0.000001681 -0.000002015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004221 RMS 0.000001466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000074 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 53 DE= 5.46D-12 DEPred=-1.47D-11 R=-3.70D-01 Trust test=-3.70D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00159 0.00281 0.00320 0.00380 0.00633 Eigenvalues --- 0.00698 0.01020 0.01226 0.01462 0.01535 Eigenvalues --- 0.01817 0.01901 0.01920 0.02046 0.02061 Eigenvalues --- 0.02123 0.02130 0.02165 0.02168 0.02176 Eigenvalues --- 0.02182 0.02197 0.02208 0.02216 0.02223 Eigenvalues --- 0.02244 0.02252 0.02261 0.02267 0.02421 Eigenvalues --- 0.02478 0.02511 0.02774 0.03247 0.04053 Eigenvalues --- 0.04899 0.05085 0.05402 0.05617 0.05649 Eigenvalues --- 0.05680 0.05928 0.06260 0.06697 0.06860 Eigenvalues --- 0.07911 0.08504 0.08670 0.09172 0.12646 Eigenvalues --- 0.14176 0.15061 0.15496 0.15962 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16008 0.16016 Eigenvalues --- 0.16064 0.16116 0.16221 0.16332 0.17238 Eigenvalues --- 0.17804 0.19953 0.20649 0.21679 0.22075 Eigenvalues --- 0.22544 0.22748 0.23129 0.23925 0.24174 Eigenvalues --- 0.24436 0.24701 0.24955 0.25008 0.25140 Eigenvalues --- 0.25302 0.25734 0.25872 0.26450 0.27416 Eigenvalues --- 0.28001 0.28718 0.30563 0.31896 0.32093 Eigenvalues --- 0.32913 0.33664 0.34261 0.34450 0.34453 Eigenvalues --- 0.34589 0.34667 0.34895 0.35253 0.35341 Eigenvalues --- 0.35362 0.35387 0.35465 0.35551 0.35557 Eigenvalues --- 0.35694 0.35918 0.35972 0.36140 0.36281 Eigenvalues --- 0.37224 0.41019 0.41801 0.42332 0.42726 Eigenvalues --- 0.43238 0.44565 0.44978 0.45478 0.46026 Eigenvalues --- 0.46544 0.46607 0.47226 0.47433 0.47702 Eigenvalues --- 0.48790 0.49150 0.49723 0.49902 0.52248 Eigenvalues --- 0.52845 0.53756 0.55166 0.56433 0.61095 Eigenvalues --- 0.63400 0.66874 1.26189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-9.08848405D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59448636D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 -0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12944 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 -0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 -0.00001 -0.00001 3.12621 D5 -2.85312 -0.00000 0.00000 0.00001 0.00001 -2.85312 D6 -0.76855 0.00000 0.00000 0.00001 0.00001 -0.76854 D7 1.34125 0.00000 0.00000 0.00001 0.00001 1.34126 D8 3.00616 0.00000 0.00000 0.00001 0.00001 3.00616 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01163 0.00000 0.00000 0.00000 0.00000 -1.01163 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-0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12118 0.00000 0.00000 0.00001 0.00001 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00001 -0.00001 3.13345 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00001 -0.00001 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000447 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-4.651180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632926 2.627162 2 9 0 -3.562639 -1.018288 1.751380 3 9 0 -6.953621 -0.906259 -1.480871 4 8 0 -0.769910 0.275694 -1.203500 5 7 0 -2.138927 1.986195 0.764059 6 7 0 1.556361 -1.068371 0.257619 7 7 0 -1.855368 2.696711 -0.349279 8 7 0 -3.726536 3.486164 0.631522 9 7 0 8.613713 0.927797 -1.745944 10 6 0 -1.497854 -0.216116 -0.101704 11 6 0 -0.873063 -1.582483 0.305149 12 6 0 -1.381959 0.793748 1.068167 13 6 0 -2.971753 -0.418653 -0.466328 14 6 0 -0.802277 -2.536201 -0.888765 15 6 0 0.489346 -1.405878 0.914316 16 6 0 -3.934341 -0.803524 0.467708 17 6 0 -3.417785 -0.208126 -1.772173 18 6 0 2.655955 -0.964155 1.077938 19 6 0 -5.274488 -0.974043 0.158776 20 6 0 -4.752338 -0.368056 -2.134216 21 6 0 -3.261067 2.458899 1.325318 22 6 0 2.411909 -1.233590 2.402325 23 6 0 -5.660343 -0.748623 -1.156059 24 6 0 3.943098 -0.572113 0.491573 25 6 0 -2.836245 3.584664 -0.383344 26 6 0 5.139619 -0.645092 1.221740 27 6 0 3.982964 -0.109230 -0.832925 28 6 0 6.342535 -0.258870 0.652471 29 6 0 5.180495 0.278152 -1.414045 30 6 0 6.367929 0.206290 -0.671320 31 6 0 7.605664 0.603769 -1.263600 32 1 0 -1.531025 -2.008842 1.069252 33 1 0 -0.331467 1.063784 1.198717 34 1 0 -1.765581 0.383507 2.000908 35 1 0 -0.133813 -2.135219 -1.652074 36 1 0 -1.794028 -2.674828 -1.327269 37 1 0 -0.424463 -3.511218 -0.570273 38 1 0 -0.985476 1.225338 -1.277969 39 1 0 -2.686381 0.083298 -2.517776 40 1 0 -5.988712 -1.269641 0.918547 41 1 0 -5.088780 -0.202676 -3.151972 42 1 0 -3.687180 2.036037 2.224027 43 1 0 3.095209 -1.209230 3.239882 44 1 0 -2.900704 4.328094 -1.165766 45 1 0 5.137255 -1.017542 2.241110 46 1 0 3.057511 -0.055866 -1.396216 47 1 0 7.264169 -0.319659 1.222222 48 1 0 5.204150 0.637997 -2.437721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454871 0.000000 3 F 8.771105 4.686017 0.000000 4 O 4.545664 4.266736 6.301764 0.000000 5 N 4.998363 3.468238 6.048742 2.944709 0.000000 6 N 2.562172 5.332728 8.687256 3.058254 4.820997 7 N 5.869815 4.596603 6.344610 2.787335 1.350837 8 N 7.094587 4.644462 5.845482 4.734560 2.188144 9 N 9.345229 12.817256 15.677242 9.421883 11.092321 10 C 3.815792 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373408 2.395722 3.814246 12 C 3.593756 2.916439 6.358540 2.409037 1.444788 13 C 4.998384 2.372116 4.137913 2.423562 2.826791 14 C 3.952734 4.110234 6.391113 2.829639 4.997052 15 C 1.749184 4.155656 7.834813 2.983045 4.293782 16 C 5.235002 1.353551 3.594936 3.737816 3.330746 17 C 6.233254 3.618393 3.615851 2.751129 3.589289 18 C 2.536736 6.255187 9.944587 4.298690 5.638615 19 C 6.554715 2.338541 2.347876 4.869175 4.354437 20 C 7.394373 4.115342 2.358425 4.140094 4.557676 21 C 5.884012 3.516148 5.730090 4.167394 1.340768 22 C 1.712529 6.013759 10.143939 5.040227 5.810425 23 C 7.505942 3.595314 1.342728 4.996780 4.854530 24 C 3.975736 7.623796 11.078839 5.079812 6.603803 25 C 7.016594 5.125608 6.190779 3.986437 2.087555 26 C 4.702765 8.726344 12.394304 6.453849 7.753088 27 C 4.966841 8.027524 10.984716 4.782814 6.664736 28 C 6.077139 9.994838 13.481766 7.370025 8.774279 29 C 6.285548 9.388454 12.191967 5.954130 7.825311 30 C 6.759509 10.294914 13.392417 7.157988 8.808802 31 C 8.184057 11.681273 14.638994 8.382212 10.048858 32 H 2.797430 2.360922 6.092895 3.311163 4.052531 33 H 3.241607 3.883417 7.410410 2.565924 2.075255 34 H 3.293333 2.292751 6.379814 3.357263 2.058590 35 H 4.400722 4.958617 6.931770 2.533444 5.181143 36 H 4.822399 3.917932 5.456449 3.125654 5.120327 37 H 3.893441 4.631730 7.088364 3.854998 5.911124 38 H 5.145176 4.566462 6.340633 0.976646 2.465610 39 H 6.426977 4.495221 4.501525 2.331780 3.832906 40 H 6.972895 2.577328 2.611570 5.841835 5.044322 41 H 8.347080 5.199730 2.601008 4.762144 5.369179 42 H 5.780793 3.093187 5.749175 4.832930 2.128633 43 H 2.449401 6.824883 11.106587 6.073532 6.613367 44 H 7.958283 6.126311 6.627509 4.578608 3.128740 45 H 4.435314 8.713667 12.651277 6.959339 8.009179 46 H 4.893343 7.393240 10.047542 3.846586 5.986633 47 H 6.780769 10.862221 14.484349 8.413382 9.692528 48 H 7.109449 9.856390 12.292749 6.110970 8.123411 6 7 8 9 10 6 N 0.000000 7 N 5.117036 0.000000 8 N 6.985169 2.255322 0.000000 9 N 7.602971 10.708940 12.824950 0.000000 10 C 3.191188 2.945110 4.383095 10.308047 0.000000 11 C 2.483681 4.438998 5.825805 10.025338 1.556552 12 C 3.571862 2.419615 3.596777 10.385117 1.549792 13 C 4.631420 3.311422 4.125842 11.733430 1.531781 14 C 3.005312 5.365018 6.865234 10.069504 2.546779 15 C 1.297569 4.891380 6.464187 8.861623 2.529189 16 C 5.501099 4.152258 4.297842 12.858903 2.570165 17 C 5.440791 3.592194 4.418241 12.085031 2.544930 18 C 1.375824 5.982551 7.793639 6.859204 4.382379 19 C 6.832216 5.042117 4.744796 14.146628 3.860735 20 C 6.783141 4.579436 4.853513 13.434333 3.840033 21 C 6.065412 2.199277 1.324118 12.360717 3.507281 22 C 2.314956 6.420922 7.943068 7.768018 4.753068 23 C 7.360811 5.196062 4.986831 14.384263 4.326840 24 C 2.448983 6.709281 8.678276 5.391740 5.484766 25 C 6.430906 1.323533 1.353615 11.832884 4.039373 26 C 3.734760 7.909841 9.799201 4.832231 6.781708 27 C 2.828010 6.495640 8.631793 4.832480 5.530413 28 C 4.870181 8.771806 10.742994 3.509818 7.876694 29 C 4.212117 7.515752 9.685602 3.509869 6.823993 30 C 5.063485 8.598170 10.693606 2.592090 7.897685 31 C 6.457880 9.732805 11.845608 1.163535 9.213915 32 H 3.327940 4.925410 5.933546 10.929999 2.141520 33 H 2.999274 2.717538 4.209053 9.418374 2.165570 34 H 4.022724 3.298841 3.917530 11.048299 2.202772 35 H 2.764378 5.292313 7.051412 9.268770 2.819080 36 H 4.039515 5.460189 6.747538 11.021582 2.763149 37 H 3.252165 6.374536 7.830157 10.137835 3.497059 38 H 3.752341 1.945281 4.033720 9.615194 1.929746 39 H 5.199040 3.496126 4.751789 11.357862 2.709179 40 H 7.576639 5.867186 5.274230 15.005301 4.724261 41 H 7.518819 5.168800 5.456929 13.820753 4.711589 42 H 6.403033 3.227062 2.154179 12.973081 3.908244 43 H 3.358837 7.255802 8.682538 7.738167 5.766168 44 H 7.142358 2.102567 2.149672 12.020001 4.873403 45 H 4.093852 8.330820 10.071789 5.636196 7.082071 46 H 2.452303 5.727926 7.917133 5.653431 4.738437 47 H 5.836959 9.733142 11.645978 3.491049 8.862084 48 H 4.845917 7.644389 9.863542 3.491083 7.148660 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520749 2.520325 0.000000 14 C 1.529712 3.905659 3.060896 0.000000 15 C 1.502808 2.892025 3.854867 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827794 4.486791 17 C 3.560862 3.635364 1.395886 3.611263 4.890553 18 C 3.665174 4.403983 5.861180 4.277689 2.217225 19 C 4.445691 4.370796 2.449857 4.851634 5.829160 20 C 4.740687 4.792129 2.440265 4.674930 6.151900 21 C 4.803756 2.523866 3.402059 5.991563 5.401021 22 C 3.912916 4.503722 6.154438 4.781115 2.437232 23 C 5.074298 5.062673 2.795197 5.183404 6.522048 24 C 4.924530 5.527591 6.982570 5.318041 3.578027 25 C 5.570234 3.465695 4.006470 6.469734 6.135877 26 C 6.153957 6.680182 8.288257 6.583058 4.722112 27 C 5.200643 5.762978 6.971243 5.365803 4.115765 28 C 7.344211 7.806960 9.382601 7.655716 5.970261 29 C 6.562252 7.035128 8.236678 6.632501 5.501282 30 C 7.522311 7.964402 9.362812 7.679870 6.298498 31 C 8.895475 9.287120 10.656582 8.982950 7.708695 32 H 1.094783 2.806552 2.638637 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187975 2.617986 34 H 2.745415 1.088793 2.861042 4.219343 3.076894 35 H 2.163962 4.187652 3.522286 1.090995 2.739822 36 H 2.169374 4.235438 2.686742 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225331 2.418227 2.703103 3.786055 3.728876 39 H 3.745912 3.881397 2.131158 3.614595 4.907356 40 H 5.161782 5.049964 3.426966 5.636458 6.479492 41 H 5.623863 5.704644 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711516 6.238389 5.568257 43 H 4.949662 5.364075 7.153253 5.830693 3.498206 44 H 6.419488 4.448442 4.798528 7.183221 6.978367 45 H 6.339639 6.867075 8.570000 6.883349 4.849149 46 H 4.546934 5.148196 6.111328 4.616008 3.708984 47 H 8.285546 8.718884 10.374734 8.627681 6.868253 48 H 7.027544 7.462730 8.476337 6.967924 6.135386 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620436 6.751669 0.000000 19 C 1.385825 2.786133 7.983538 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439796 4.090480 6.840296 4.147261 4.709982 22 C 6.648502 7.243158 1.373373 8.011341 8.523836 23 C 2.370383 2.387635 8.613827 1.388700 1.387839 24 C 7.880873 7.709710 1.467739 9.232345 9.085538 25 C 4.602858 4.080722 7.279516 5.198147 4.728738 26 C 9.106613 9.076543 2.508200 10.473382 10.449402 27 C 8.053410 7.460768 2.478558 9.350497 8.835488 28 C 10.292957 10.057103 3.777476 11.649482 11.440006 29 C 9.369699 8.619463 3.758538 10.646522 9.979850 30 C 10.414119 9.856157 4.267154 11.731502 11.230774 31 C 11.753706 11.065001 5.695683 13.054155 12.426689 32 H 2.755100 3.856960 4.315350 3.989147 4.830242 33 H 4.123337 4.468702 3.612729 5.446804 5.718628 34 H 2.909168 4.161243 4.713602 4.189131 5.156046 35 H 4.550923 3.809539 4.075189 5.572616 4.968510 36 H 3.362240 2.986494 5.339829 4.149049 3.837181 37 H 4.552829 4.616813 4.323553 5.521912 5.572780 38 H 3.982396 2.866215 4.858415 5.029626 4.178673 39 H 3.355141 1.084345 6.524329 3.870426 2.149189 40 H 2.154289 3.869942 8.651531 1.083857 3.414797 41 H 3.846535 2.167049 8.857365 3.404489 1.084607 42 H 3.347963 4.591128 7.109854 3.980627 5.090040 43 H 7.567305 8.279010 2.219686 8.921903 9.548429 44 H 5.483625 4.605691 7.994908 5.958348 5.140065 45 H 9.245789 9.484214 2.740925 10.618023 10.833714 46 H 7.274558 6.487988 2.666023 8.525448 7.850850 47 H 11.234324 11.094277 4.655301 12.600677 12.476556 48 H 9.696985 8.688881 4.628180 10.915234 10.011788 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711895 8.835074 0.000000 24 C 7.860163 2.536348 9.745354 0.000000 25 C 2.089820 7.649748 5.229723 8.000235 0.000000 26 C 8.956395 3.029936 11.059106 1.403614 9.169598 27 C 7.983062 3.768188 9.669882 1.403619 7.768435 28 C 10.003408 4.411563 12.148239 2.425141 10.004782 29 C 9.138914 4.951274 10.892410 2.426002 8.732897 30 C 10.088528 5.212547 12.075851 2.799650 9.808831 31 C 11.323862 6.617400 13.335196 4.228206 10.894679 32 H 4.797846 4.233772 4.857101 5.688929 5.924605 33 H 3.247296 3.775276 6.101369 4.631211 3.889944 34 H 2.645780 4.497506 5.139779 5.981665 4.132600 35 H 6.304800 4.871528 5.719372 4.864127 6.452122 36 H 5.961843 5.803183 4.322959 6.375281 6.415485 37 H 6.876182 4.697759 5.948908 5.370423 7.496878 38 H 3.671116 5.579706 5.075999 5.536511 3.129236 39 H 4.554461 7.206535 3.375028 7.309975 4.103392 40 H 4.637619 8.530729 2.164087 9.965425 5.932726 41 H 5.520021 9.390066 2.146722 9.746113 5.204148 42 H 1.080769 6.922509 4.803404 8.247725 3.149717 43 H 7.584390 1.081201 9.807963 2.945850 8.443419 44 H 3.135163 8.478647 5.778301 8.578835 1.081215 45 H 9.135433 2.738645 11.322597 2.164555 9.573127 46 H 7.324972 4.028989 8.748632 2.148145 7.001123 47 H 10.886304 5.076646 13.148507 3.409852 10.947143 48 H 9.441189 5.892834 11.027356 3.411068 8.806319 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451727 2.451551 1.428555 32 H 6.810327 6.134401 8.076450 7.512763 8.386291 33 H 5.731803 4.910992 6.825694 6.150241 7.008156 34 H 7.024736 6.427999 8.244543 7.740865 8.563072 35 H 6.187760 4.660847 7.125637 5.841481 6.979771 36 H 7.661118 6.340371 8.715496 7.574403 8.680360 37 H 6.510377 5.573861 7.606914 6.818126 7.743815 38 H 6.874870 5.163771 7.721996 6.239782 7.448426 39 H 8.704069 6.881566 9.575431 7.946316 9.241486 40 H 11.149966 10.190610 12.375464 11.514679 12.545622 41 H 11.133070 9.363934 12.047901 10.426390 11.729326 42 H 9.279300 8.531016 10.408245 9.744813 10.622440 43 H 2.927587 4.311133 4.259461 5.312228 5.292627 44 H 9.750874 8.196676 10.477771 9.042646 10.155851 45 H 1.085283 3.406921 2.133555 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785040 0.000000 33 H 8.323020 3.301019 0.000000 34 H 9.926014 2.578048 1.778475 0.000000 35 H 8.219031 3.061664 4.289487 4.727677 0.000000 36 H 9.955272 2.501204 4.743090 4.520064 1.775665 37 H 9.049683 2.483879 4.905978 4.855765 1.774301 38 H 8.613607 4.033236 2.566671 3.473943 3.486923 39 H 10.381235 4.310298 4.507692 4.621310 3.490968 40 H 13.895268 4.521074 6.125993 4.662535 6.452686 41 H 12.859440 5.808493 6.569965 6.159499 5.525949 42 H 11.905597 4.726897 3.641064 2.544244 6.711926 43 H 6.626652 5.172335 4.590758 5.262998 5.934246 44 H 11.147372 6.857702 4.779903 5.184216 7.047453 45 H 4.583086 6.842652 5.943519 7.047679 6.647575 46 H 4.597651 5.563030 4.412762 5.915718 3.817555 47 H 2.673696 8.957241 7.720632 9.090500 8.141743 48 H 2.673387 8.041591 6.636869 8.267003 6.066451 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983401 4.821881 0.000000 39 H 3.133825 4.672214 2.394673 0.000000 40 H 4.961211 6.180786 6.006827 4.954205 0.000000 41 H 4.505161 6.274351 4.731619 2.501101 4.303187 42 H 6.195803 7.016087 4.496711 5.224891 4.234245 43 H 6.849196 5.674903 6.556683 8.261237 9.376026 44 H 7.091666 8.242644 3.647983 4.460062 6.724194 45 H 7.970107 6.712303 7.409606 9.223238 11.207135 46 H 5.513723 4.974514 4.242783 5.854021 9.416238 47 H 9.700394 8.515524 8.757546 10.637829 13.290355 48 H 7.821918 7.237723 6.324671 7.910410 11.839923 41 42 43 44 45 41 H 0.000000 42 H 5.989798 0.000000 43 H 10.432959 7.587128 0.000000 44 H 5.409303 4.166865 9.274840 0.000000 45 H 11.589700 9.337842 2.281281 10.236767 0.000000 46 H 8.334644 7.935557 4.777560 7.400846 4.298872 47 H 13.105060 11.246553 4.716197 11.429292 2.459458 48 H 10.351874 10.136180 6.332066 8.995740 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1776456558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1233867566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2869. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2869. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001232 -0.000001738 -0.000001394 2 9 0.000000812 -0.000001214 0.000001058 3 9 -0.000000657 0.000000881 0.000002690 4 8 -0.000000497 0.000000672 0.000000654 5 7 0.000000211 -0.000000558 0.000002492 6 7 0.000000040 -0.000000134 -0.000001399 7 7 -0.000000057 0.000000182 0.000002647 8 7 0.000000261 -0.000000691 0.000004267 9 7 -0.000000900 0.000001191 -0.000003381 10 6 -0.000000094 0.000000001 0.000000570 11 6 0.000000092 -0.000000144 -0.000000720 12 6 0.000000589 -0.000000723 0.000001221 13 6 -0.000000305 0.000000265 0.000001037 14 6 -0.000000381 0.000000498 -0.000001335 15 6 0.000000585 -0.000000623 -0.000001060 16 6 0.000000198 -0.000000333 0.000001188 17 6 -0.000000698 0.000001112 0.000001649 18 6 0.000000335 -0.000000782 -0.000001952 19 6 0.000000283 -0.000000188 0.000002026 20 6 -0.000000949 0.000001356 0.000001976 21 6 0.000000596 -0.000000854 0.000003051 22 6 0.000001141 -0.000001578 -0.000001764 23 6 -0.000000652 0.000000680 0.000002142 24 6 0.000000358 -0.000000285 -0.000002125 25 6 -0.000000297 0.000000327 0.000003680 26 6 0.000000748 -0.000000717 -0.000002723 27 6 -0.000000351 0.000000643 -0.000002228 28 6 0.000000242 -0.000000356 -0.000003117 29 6 -0.000000541 0.000000907 -0.000002110 30 6 -0.000000274 0.000000554 -0.000002962 31 6 -0.000000658 0.000000864 -0.000003043 32 1 0.000000607 -0.000000739 -0.000000574 33 1 0.000000562 -0.000000810 0.000000904 34 1 0.000000926 -0.000001335 0.000001042 35 1 -0.000000749 0.000001065 -0.000001287 36 1 -0.000000539 0.000000845 -0.000000858 37 1 -0.000000230 0.000000374 -0.000002081 38 1 -0.000000641 0.000000854 0.000001265 39 1 -0.000001174 0.000001616 0.000001353 40 1 0.000000427 -0.000000693 0.000001986 41 1 -0.000001498 0.000002013 0.000002222 42 1 0.000001086 -0.000001421 0.000002974 43 1 0.000001562 -0.000002115 -0.000002186 44 1 -0.000000580 0.000000739 0.000004211 45 1 0.000001064 -0.000001397 -0.000003030 46 1 -0.000000648 0.000000902 -0.000001428 47 1 0.000000583 -0.000000729 -0.000003541 48 1 -0.000001169 0.000001617 -0.000002009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004267 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000066 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 54 DE= 2.14D-11 DEPred=-4.65D-11 R=-4.60D-01 Trust test=-4.60D-01 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00125 0.00216 0.00358 0.00366 0.00643 Eigenvalues --- 0.00693 0.01027 0.01261 0.01450 0.01537 Eigenvalues --- 0.01815 0.01901 0.01922 0.02045 0.02061 Eigenvalues --- 0.02123 0.02130 0.02164 0.02168 0.02178 Eigenvalues --- 0.02184 0.02197 0.02207 0.02219 0.02225 Eigenvalues --- 0.02244 0.02253 0.02262 0.02268 0.02423 Eigenvalues --- 0.02483 0.02511 0.02773 0.03233 0.04073 Eigenvalues --- 0.04905 0.05164 0.05435 0.05622 0.05653 Eigenvalues --- 0.05680 0.05918 0.06262 0.06709 0.06844 Eigenvalues --- 0.07912 0.08538 0.08679 0.09184 0.12689 Eigenvalues --- 0.14641 0.15070 0.15550 0.15965 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16009 0.16019 Eigenvalues --- 0.16057 0.16122 0.16244 0.16331 0.17239 Eigenvalues --- 0.17857 0.20051 0.20656 0.21821 0.22075 Eigenvalues --- 0.22587 0.22765 0.23256 0.23956 0.24201 Eigenvalues --- 0.24534 0.24723 0.24957 0.25003 0.25168 Eigenvalues --- 0.25311 0.25741 0.25911 0.26509 0.27432 Eigenvalues --- 0.27991 0.28723 0.30611 0.31959 0.32221 Eigenvalues --- 0.32943 0.33704 0.34250 0.34452 0.34463 Eigenvalues --- 0.34600 0.34677 0.34883 0.35319 0.35340 Eigenvalues --- 0.35363 0.35414 0.35470 0.35551 0.35584 Eigenvalues --- 0.35704 0.35927 0.35979 0.36187 0.36317 Eigenvalues --- 0.37214 0.41225 0.41800 0.42357 0.42865 Eigenvalues --- 0.43250 0.44624 0.45155 0.45680 0.46093 Eigenvalues --- 0.46551 0.46747 0.47338 0.47453 0.47741 Eigenvalues --- 0.49080 0.49265 0.49774 0.50068 0.52246 Eigenvalues --- 0.53125 0.53825 0.55689 0.56466 0.61096 Eigenvalues --- 0.63455 0.67047 1.26442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-7.84310299D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52755 0.47245 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30548 0.00000 0.00000 -0.00000 0.00000 3.30548 R2 3.23621 0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 0.00000 -0.00000 2.66293 R6 1.84559 0.00000 -0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 0.00000 0.00000 -0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50222 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.622735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632915 2.627161 2 9 0 -3.562643 -1.018304 1.751371 3 9 0 -6.953615 -0.906259 -1.480890 4 8 0 -0.769909 0.275712 -1.203489 5 7 0 -2.138941 1.986193 0.764079 6 7 0 1.556365 -1.068367 0.257617 7 7 0 -1.855383 2.696718 -0.349253 8 7 0 -3.726557 3.486155 0.631550 9 7 0 8.613723 0.927759 -1.745960 10 6 0 -1.497854 -0.216108 -0.101700 11 6 0 -0.873060 -1.582476 0.305145 12 6 0 -1.381968 0.793747 1.068180 13 6 0 -2.971752 -0.418649 -0.466330 14 6 0 -0.802271 -2.536187 -0.888775 15 6 0 0.489348 -1.405872 0.914314 16 6 0 -3.934341 -0.803531 0.467700 17 6 0 -3.417781 -0.208112 -1.772175 18 6 0 2.655958 -0.964149 1.077937 19 6 0 -5.274487 -0.974051 0.158761 20 6 0 -4.752331 -0.368043 -2.134224 21 6 0 -3.261084 2.458887 1.325339 22 6 0 2.411910 -1.233580 2.402324 23 6 0 -5.660339 -0.748622 -1.156073 24 6 0 3.943102 -0.572113 0.491571 25 6 0 -2.836264 3.584666 -0.383314 26 6 0 5.139616 -0.645041 1.221755 27 6 0 3.982978 -0.109288 -0.832948 28 6 0 6.342533 -0.258829 0.652482 29 6 0 5.180510 0.278083 -1.414072 30 6 0 6.367937 0.206271 -0.671330 31 6 0 7.605672 0.603740 -1.263613 32 1 0 -1.531020 -2.008842 1.069245 33 1 0 -0.331478 1.063786 1.198735 34 1 0 -1.765592 0.383496 2.000916 35 1 0 -0.133808 -2.135198 -1.652082 36 1 0 -1.794021 -2.674815 -1.327279 37 1 0 -0.424453 -3.511205 -0.570289 38 1 0 -0.985480 1.225355 -1.277953 39 1 0 -2.686375 0.083321 -2.517773 40 1 0 -5.988713 -1.269658 0.918528 41 1 0 -5.088771 -0.202655 -3.151979 42 1 0 -3.687196 2.036018 2.224045 43 1 0 3.095209 -1.209222 3.239882 44 1 0 -2.900725 4.328101 -1.165731 45 1 0 5.137245 -1.017441 2.241143 46 1 0 3.057530 -0.055963 -1.396253 47 1 0 7.264161 -0.319578 1.222247 48 1 0 5.204172 0.637882 -2.437764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545656 4.266736 6.301764 0.000000 5 N 4.998354 3.468238 6.048740 2.944710 0.000000 6 N 2.562172 5.332733 8.687257 3.058255 4.821008 7 N 5.869805 4.596602 6.344605 2.787336 1.350837 8 N 7.094578 4.644460 5.845477 4.734562 2.188144 9 N 9.345231 12.817269 15.677241 9.421889 11.092356 10 C 3.815787 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395721 3.814246 12 C 3.593747 2.916440 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952739 4.110230 6.391110 2.829641 4.997052 15 C 1.749184 4.155660 7.834814 2.983042 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233252 3.618393 3.615851 2.751130 3.589288 18 C 2.536736 6.255193 9.944588 4.298688 5.638624 19 C 6.554718 2.338541 2.347876 4.869175 4.354436 20 C 7.394373 4.115342 2.358425 4.140094 4.557674 21 C 5.884003 3.516148 5.730088 4.167395 1.340768 22 C 1.712529 6.013765 10.143941 5.040220 5.810424 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623804 11.078839 5.079813 6.603820 25 C 7.016584 5.125606 6.190772 3.986438 2.087555 26 C 4.702765 8.726347 12.394303 6.453841 7.753080 27 C 4.966843 8.027540 10.984719 4.782829 6.664790 28 C 6.077139 9.994842 13.481765 7.370020 8.774279 29 C 6.285550 9.388470 12.191969 5.954144 7.825365 30 C 6.759511 10.294925 13.392417 7.157992 8.808830 31 C 8.184058 11.681285 14.638994 8.382218 10.048890 32 H 2.797432 2.360922 6.092898 3.311163 4.052530 33 H 3.241595 3.883418 7.410409 2.565924 2.075255 34 H 3.293327 2.292751 6.379814 3.357263 2.058590 35 H 4.400726 4.958614 6.931764 2.533446 5.181144 36 H 4.822403 3.917926 5.456445 3.125658 5.120326 37 H 3.893449 4.631727 7.088362 3.854999 5.911124 38 H 5.145167 4.566462 6.340631 0.976646 2.465611 39 H 6.426973 4.495221 4.501525 2.331780 3.832905 40 H 6.972899 2.577328 2.611570 5.841835 5.044320 41 H 8.347079 5.199730 2.601008 4.762145 5.369177 42 H 5.780785 3.093188 5.749176 4.832932 2.128633 43 H 2.449400 6.824889 11.106589 6.073525 6.613365 44 H 7.958273 6.126309 6.627501 4.578609 3.128740 45 H 4.435313 8.713664 12.651276 6.959325 8.009146 46 H 4.893346 7.393262 10.047547 3.846616 5.986714 47 H 6.780769 10.862222 14.484346 8.413372 9.692513 48 H 7.109452 9.856411 12.292752 6.110993 8.123487 6 7 8 9 10 6 N 0.000000 7 N 5.117048 0.000000 8 N 6.985181 2.255322 0.000000 9 N 7.602970 10.708977 12.824993 0.000000 10 C 3.191192 2.945109 4.383095 10.308056 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556551 12 C 3.571873 2.419616 3.596777 10.385143 1.549792 13 C 4.631422 3.311419 4.125841 11.733435 1.531781 14 C 3.005307 5.365018 6.865234 10.069490 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501102 4.152255 4.297839 12.858910 2.570165 17 C 5.440792 3.592190 4.418239 12.085031 2.544930 18 C 1.375824 5.982559 7.793648 6.859204 4.382381 19 C 6.832218 5.042113 4.744793 14.146633 3.860735 20 C 6.783141 4.579431 4.853510 13.434331 3.840033 21 C 6.065424 2.199277 1.324118 12.360756 3.507281 22 C 2.314956 6.420920 7.943067 7.768020 4.753066 23 C 7.360812 5.196057 4.986827 14.384264 4.326840 24 C 2.448983 6.709298 8.678295 5.391741 5.484771 25 C 6.430917 1.323533 1.353615 11.832927 4.039373 26 C 3.734763 7.909831 9.799191 4.832231 6.781705 27 C 2.828006 6.495698 8.631853 4.832480 5.530430 28 C 4.870183 8.771805 10.742994 3.509818 7.876693 29 C 4.212114 7.515812 9.685667 3.509869 6.824009 30 C 5.063484 8.598201 10.693640 2.592090 7.897693 31 C 6.457880 9.732840 11.845648 1.163535 9.213924 32 H 3.327939 4.925409 5.933545 10.929997 2.141520 33 H 2.999288 2.717540 4.209053 9.418405 2.165571 34 H 4.022735 3.298841 3.917529 11.048325 2.202771 35 H 2.764374 5.292315 7.051413 9.268756 2.819080 36 H 4.039511 5.460189 6.747537 11.021568 2.763150 37 H 3.252157 6.374537 7.830156 10.137812 3.497059 38 H 3.752347 1.945282 4.033723 9.615212 1.929745 39 H 5.199039 3.496122 4.751788 11.357860 2.709179 40 H 7.576642 5.867182 5.274226 15.005308 4.724261 41 H 7.518818 5.168794 5.456926 13.820748 4.711589 42 H 6.403043 3.227062 2.154179 12.973118 3.908245 43 H 3.358837 7.255799 8.682537 7.738173 5.766166 44 H 7.142369 2.102567 2.149672 12.020047 4.873402 45 H 4.093858 8.330786 10.071750 5.636195 7.082061 46 H 2.452294 5.728017 7.917223 5.653431 4.738464 47 H 5.836963 9.733126 11.645961 3.491050 8.862079 48 H 4.845912 7.644475 9.863633 3.491083 7.148682 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892027 3.854867 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827791 4.486793 17 C 3.560862 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403991 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851630 5.829162 20 C 4.740687 4.792128 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402059 5.991563 5.401023 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074299 5.062673 2.795197 5.183402 6.522049 24 C 4.924530 5.527606 6.982573 5.318035 3.578027 25 C 5.570234 3.465695 4.006467 6.469734 6.135879 26 C 6.153960 6.680176 8.288255 6.583068 4.722115 27 C 5.200638 5.763021 6.971254 5.365776 4.115762 28 C 7.344213 7.806961 9.382600 7.655720 5.970262 29 C 6.562248 7.035169 8.236688 6.632475 5.501280 30 C 7.522310 7.964424 9.362817 7.679859 6.298498 31 C 8.895473 9.287144 10.656587 8.982937 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617988 34 H 2.745415 1.088793 2.861042 4.219343 3.076898 35 H 2.163962 4.187654 3.522282 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728875 39 H 3.745912 3.881397 2.131157 3.614595 4.907355 40 H 5.161783 5.049963 3.426966 5.636454 6.479494 41 H 5.623863 5.704643 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711518 6.238389 5.568260 43 H 4.949662 5.364074 7.153253 5.830694 3.498206 44 H 6.419488 4.448443 4.798525 7.183221 6.978369 45 H 6.339646 6.867051 8.569994 6.883373 4.849155 46 H 4.546926 5.148260 6.111345 4.615962 3.708980 47 H 8.285550 8.718875 10.374730 8.627693 6.868256 48 H 7.027537 7.462786 8.476352 6.967886 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620440 6.751668 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439795 4.090480 6.840305 4.147260 4.709981 22 C 6.648505 7.243156 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880878 7.709710 1.467739 9.232349 9.085538 25 C 4.602855 4.080718 7.279524 5.198142 4.728732 26 C 9.106614 9.076539 2.508201 10.473383 10.449399 27 C 8.053422 7.460773 2.478558 9.350506 8.835490 28 C 10.292958 10.057100 3.777476 11.649483 11.440003 29 C 9.369710 8.619468 3.758539 10.646531 9.979851 30 C 10.414126 9.856157 4.267154 11.731507 11.230773 31 C 11.753713 11.065001 5.695683 13.054160 12.426688 32 H 2.755102 3.856963 4.315350 3.989150 4.830246 33 H 4.123337 4.468702 3.612739 5.446804 5.718627 34 H 2.909168 4.161243 4.713612 4.189131 5.156045 35 H 4.550919 3.809535 4.075188 5.572611 4.968506 36 H 3.362235 2.986495 5.339827 4.149043 3.837180 37 H 4.552827 4.616813 4.323549 5.521910 5.572780 38 H 3.982394 2.866212 4.858417 5.029624 4.178670 39 H 3.355141 1.084345 6.524327 3.870426 2.149189 40 H 2.154289 3.869942 8.651536 1.083857 3.414797 41 H 3.846535 2.167049 8.857363 3.404489 1.084607 42 H 3.347964 4.591130 7.109864 3.980629 5.090042 43 H 7.567308 8.279008 2.219687 8.921907 9.548428 44 H 5.483621 4.605686 7.994916 5.958343 5.140058 45 H 9.245785 9.484208 2.740926 10.618021 10.833710 46 H 7.274575 6.487998 2.666022 8.525460 7.850855 47 H 11.234322 11.094271 4.655301 12.600676 12.476551 48 H 9.697000 8.688888 4.628180 10.915245 10.011792 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711893 8.835076 0.000000 24 C 7.860180 2.536349 9.745355 0.000000 25 C 2.089820 7.649746 5.229717 8.000253 0.000000 26 C 8.956387 3.029934 11.059105 1.403614 9.169587 27 C 7.983117 3.768192 9.669886 1.403619 7.768496 28 C 10.003409 4.411563 12.148238 2.425141 10.004781 29 C 9.138971 4.951278 10.892414 2.426002 8.732962 30 C 10.088559 5.212549 12.075852 2.799651 9.808865 31 C 11.323897 6.617402 13.335198 4.228206 10.894718 32 H 4.797845 4.233772 4.857105 5.688929 5.924604 33 H 3.247296 3.775274 6.101369 4.631229 3.889945 34 H 2.645779 4.497509 5.139778 5.981680 4.132600 35 H 6.304800 4.871530 5.719367 4.864121 6.452123 36 H 5.961841 5.803184 4.322955 6.375276 6.415485 37 H 6.876182 4.697761 5.948907 5.370413 7.496878 38 H 3.671118 5.579701 5.075997 5.536517 3.129238 39 H 4.554461 7.206531 3.375028 7.309973 4.103389 40 H 4.637618 8.530733 2.164087 9.965430 5.932722 41 H 5.520020 9.390064 2.146722 9.746111 5.204142 42 H 1.080769 6.922510 4.803406 8.247743 3.149717 43 H 7.584389 1.081201 9.807965 2.945853 8.443417 44 H 3.135163 8.478644 5.778294 8.578853 1.081215 45 H 9.135398 2.738640 11.322595 2.164555 9.573089 46 H 7.325055 4.028994 8.748640 2.148144 7.001217 47 H 10.886289 5.076644 13.148504 3.409853 10.947125 48 H 9.441269 5.892839 11.027362 3.411068 8.806414 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810330 6.134396 8.076452 7.512758 8.386290 33 H 5.731796 4.911046 6.825696 6.150293 7.008183 34 H 7.024733 6.428038 8.244547 7.740904 8.563095 35 H 6.187771 4.660817 7.125642 5.841452 6.979759 36 H 7.661127 6.340347 8.715500 7.574379 8.680350 37 H 6.510390 5.573820 7.606919 6.818085 7.743797 38 H 6.874861 5.163804 7.721992 6.239815 7.448440 39 H 8.704063 6.881569 9.575425 7.946318 9.241484 40 H 11.149968 10.190620 12.375467 11.514689 12.545629 41 H 11.133066 9.363933 12.047896 10.426388 11.729322 42 H 9.279292 8.531067 10.408246 9.744867 10.622470 43 H 2.927583 4.311141 4.259460 5.312236 5.292632 44 H 9.750862 8.196740 10.477770 9.042715 10.155886 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323050 3.301018 0.000000 34 H 9.926039 2.578046 1.778475 0.000000 35 H 8.219018 3.061664 4.289491 4.727677 0.000000 36 H 9.955260 2.501203 4.743092 4.520062 1.775665 37 H 9.049662 2.483879 4.905979 4.855764 1.774301 38 H 8.613623 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310300 4.507692 4.621309 3.490966 40 H 13.895275 4.521076 6.125993 4.662535 6.452681 41 H 12.859436 5.808497 6.569964 6.159499 5.525945 42 H 11.905631 4.726896 3.641063 2.544243 6.711927 43 H 6.626657 5.172335 4.590755 5.263000 5.934248 44 H 11.147414 6.857701 4.779904 5.184215 7.047454 45 H 4.583085 6.842659 5.943489 7.047659 6.647600 46 H 4.597651 5.563022 4.412842 5.915775 3.817501 47 H 2.673696 8.957245 7.720620 9.090494 8.141756 48 H 2.673387 8.041584 6.636937 8.267055 6.066408 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133828 4.672215 2.394669 0.000000 40 H 4.961205 6.180784 6.006826 4.954205 0.000000 41 H 4.505162 6.274351 4.731616 2.501101 4.303187 42 H 6.195802 7.016086 4.496713 5.224893 4.234247 43 H 6.849197 5.674905 6.556678 8.261233 9.376032 44 H 7.091666 8.242645 3.647985 4.460059 6.724188 45 H 7.970130 6.712339 7.409584 9.223231 11.207135 46 H 5.513682 4.974447 4.242842 5.854029 9.416251 47 H 9.700406 8.515542 8.757533 10.637821 13.290356 48 H 7.821882 7.237666 6.324720 7.910415 11.839935 41 42 43 44 45 41 H 0.000000 42 H 5.989800 0.000000 43 H 10.432957 7.587128 0.000000 44 H 5.409296 4.166865 9.274837 0.000000 45 H 11.589696 9.337808 2.281266 10.236727 0.000000 46 H 8.334646 7.935633 4.777570 7.400944 4.298872 47 H 13.105054 11.246539 4.716193 11.429273 2.459457 48 H 10.351873 10.136255 6.332076 8.995841 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1771906813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1229317942 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3489. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2479 1013. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3489. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1538 434. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001217 -0.000001738 -0.000001419 2 9 0.000000822 -0.000001198 0.000000970 3 9 -0.000000697 0.000000881 0.000002678 4 8 -0.000000537 0.000000750 0.000000559 5 7 0.000000422 -0.000000679 0.000002426 6 7 0.000000147 -0.000000168 -0.000001348 7 7 -0.000000131 0.000000226 0.000002597 8 7 0.000000412 -0.000000503 0.000003947 9 7 -0.000000812 0.000001232 -0.000003394 10 6 -0.000000032 0.000000010 0.000000582 11 6 0.000000191 -0.000000206 -0.000000572 12 6 0.000000536 -0.000000764 0.000001178 13 6 -0.000000228 0.000000268 0.000001161 14 6 -0.000000381 0.000000551 -0.000001262 15 6 0.000000448 -0.000000619 -0.000001131 16 6 0.000000247 -0.000000373 0.000001410 17 6 -0.000000816 0.000001117 0.000001480 18 6 0.000000531 -0.000000696 -0.000001881 19 6 0.000000133 -0.000000173 0.000001882 20 6 -0.000000996 0.000001339 0.000001991 21 6 0.000000505 -0.000000782 0.000003107 22 6 0.000001172 -0.000001553 -0.000001947 23 6 -0.000000517 0.000000689 0.000002173 24 6 0.000000202 -0.000000300 -0.000002206 25 6 -0.000000435 0.000000290 0.000003847 26 6 0.000000593 -0.000000764 -0.000002808 27 6 -0.000000375 0.000000584 -0.000001909 28 6 0.000000323 -0.000000394 -0.000003077 29 6 -0.000000714 0.000000966 -0.000002209 30 6 -0.000000325 0.000000488 -0.000002807 31 6 -0.000000537 0.000000912 -0.000003156 32 1 0.000000539 -0.000000728 -0.000000585 33 1 0.000000568 -0.000000796 0.000000885 34 1 0.000000928 -0.000001350 0.000001106 35 1 -0.000000737 0.000001072 -0.000001317 36 1 -0.000000584 0.000000837 -0.000000893 37 1 -0.000000221 0.000000359 -0.000002085 38 1 -0.000000613 0.000000829 0.000001300 39 1 -0.000001156 0.000001616 0.000001336 40 1 0.000000449 -0.000000684 0.000001997 41 1 -0.000001464 0.000002003 0.000002273 42 1 0.000001035 -0.000001530 0.000003102 43 1 0.000001553 -0.000002109 -0.000002199 44 1 -0.000000559 0.000000678 0.000004257 45 1 0.000001071 -0.000001439 -0.000003032 46 1 -0.000000628 0.000000940 -0.000001433 47 1 0.000000589 -0.000000743 -0.000003580 48 1 -0.000001135 0.000001651 -0.000001995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004257 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000021 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 55 DE= -4.55D-12 DEPred=-3.62D-11 R= 1.26D-01 Trust test= 1.26D-01 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00159 0.00253 0.00324 0.00352 0.00624 Eigenvalues --- 0.00697 0.01021 0.01235 0.01454 0.01537 Eigenvalues --- 0.01815 0.01906 0.01920 0.02046 0.02061 Eigenvalues --- 0.02123 0.02130 0.02161 0.02168 0.02175 Eigenvalues --- 0.02183 0.02197 0.02207 0.02218 0.02223 Eigenvalues --- 0.02244 0.02254 0.02262 0.02268 0.02425 Eigenvalues --- 0.02483 0.02511 0.02771 0.03249 0.04061 Eigenvalues --- 0.04907 0.05125 0.05409 0.05610 0.05650 Eigenvalues --- 0.05680 0.05929 0.06259 0.06698 0.06850 Eigenvalues --- 0.07909 0.08510 0.08678 0.09173 0.12602 Eigenvalues --- 0.13836 0.15040 0.15596 0.15964 0.15997 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16017 Eigenvalues --- 0.16069 0.16122 0.16213 0.16336 0.17249 Eigenvalues --- 0.17809 0.20082 0.20671 0.21792 0.22066 Eigenvalues --- 0.22542 0.22752 0.23036 0.23870 0.24190 Eigenvalues --- 0.24471 0.24730 0.24951 0.25006 0.25166 Eigenvalues --- 0.25324 0.25784 0.25856 0.26394 0.27377 Eigenvalues --- 0.28022 0.28736 0.30623 0.31889 0.32094 Eigenvalues --- 0.32944 0.33626 0.34264 0.34436 0.34453 Eigenvalues --- 0.34559 0.34659 0.34897 0.35206 0.35342 Eigenvalues --- 0.35364 0.35384 0.35467 0.35552 0.35562 Eigenvalues --- 0.35706 0.35917 0.35981 0.36159 0.36295 Eigenvalues --- 0.37204 0.40809 0.41787 0.42320 0.42640 Eigenvalues --- 0.43234 0.44571 0.44987 0.45564 0.45991 Eigenvalues --- 0.46513 0.46603 0.47078 0.47432 0.47689 Eigenvalues --- 0.48800 0.49206 0.49694 0.49927 0.52243 Eigenvalues --- 0.53083 0.53799 0.55244 0.56469 0.61120 Eigenvalues --- 0.63379 0.66840 1.26130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.13232187D-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: 0.89835 0.10165 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 -0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 -0.00000 0.00000 2.66293 R6 1.84559 0.00000 -0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 -0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 -0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 -0.00000 0.00000 0.00000 2.50112 R13 2.50222 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D98 -0.00252 -0.00000 -0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 0.00000 -0.00000 0.00000 -0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13173 0.00000 0.00000 -0.00000 0.00000 -3.13173 D102 0.02244 0.00000 0.00000 -0.00000 0.00000 0.02244 D103 0.00783 -0.00000 0.00000 -0.00000 0.00000 0.00784 D104 -3.12118 0.00000 0.00000 -0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 -0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 -0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 -0.00000 -0.00000 -0.00000 -0.00617 D108 3.13905 0.00000 -0.00000 0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 -0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 0.00000 -0.00000 0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 -0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13429 -0.00000 -0.00000 0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 -0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 -0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.845470D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632915 2.627161 2 9 0 -3.562643 -1.018302 1.751372 3 9 0 -6.953615 -0.906259 -1.480889 4 8 0 -0.769908 0.275711 -1.203489 5 7 0 -2.138940 1.986193 0.764077 6 7 0 1.556364 -1.068367 0.257618 7 7 0 -1.855382 2.696718 -0.349255 8 7 0 -3.726557 3.486154 0.631547 9 7 0 8.613723 0.927761 -1.745960 10 6 0 -1.497854 -0.216109 -0.101700 11 6 0 -0.873059 -1.582476 0.305146 12 6 0 -1.381968 0.793747 1.068179 13 6 0 -2.971752 -0.418649 -0.466330 14 6 0 -0.802271 -2.536187 -0.888774 15 6 0 0.489348 -1.405872 0.914315 16 6 0 -3.934341 -0.803530 0.467700 17 6 0 -3.417781 -0.208112 -1.772175 18 6 0 2.655958 -0.964149 1.077937 19 6 0 -5.274487 -0.974051 0.158762 20 6 0 -4.752331 -0.368044 -2.134223 21 6 0 -3.261085 2.458887 1.325337 22 6 0 2.411910 -1.233580 2.402324 23 6 0 -5.660339 -0.748622 -1.156072 24 6 0 3.943102 -0.572113 0.491571 25 6 0 -2.836264 3.584666 -0.383316 26 6 0 5.139616 -0.645047 1.221753 27 6 0 3.982977 -0.109283 -0.832946 28 6 0 6.342534 -0.258834 0.652480 29 6 0 5.180509 0.278089 -1.414070 30 6 0 6.367937 0.206271 -0.671330 31 6 0 7.605672 0.603741 -1.263612 32 1 0 -1.531020 -2.008842 1.069246 33 1 0 -0.331477 1.063787 1.198734 34 1 0 -1.765592 0.383497 2.000916 35 1 0 -0.133809 -2.135200 -1.652081 36 1 0 -1.794021 -2.674816 -1.327278 37 1 0 -0.424454 -3.511205 -0.570287 38 1 0 -0.985480 1.225354 -1.277954 39 1 0 -2.686375 0.083319 -2.517773 40 1 0 -5.988713 -1.269656 0.918529 41 1 0 -5.088771 -0.202656 -3.151979 42 1 0 -3.687196 2.036018 2.224042 43 1 0 3.095209 -1.209221 3.239883 44 1 0 -2.900725 4.328100 -1.165733 45 1 0 5.137247 -1.017452 2.241139 46 1 0 3.057529 -0.055953 -1.396249 47 1 0 7.264162 -0.319588 1.222244 48 1 0 5.204170 0.637893 -2.437760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545656 4.266736 6.301764 0.000000 5 N 4.998354 3.468237 6.048739 2.944710 0.000000 6 N 2.562172 5.332733 8.687257 3.058255 4.821008 7 N 5.869806 4.596602 6.344605 2.787337 1.350837 8 N 7.094578 4.644459 5.845475 4.734562 2.188144 9 N 9.345230 12.817268 15.677241 9.421888 11.092354 10 C 3.815787 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395721 3.814246 12 C 3.593747 2.916439 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423563 2.826790 14 C 3.952738 4.110231 6.391111 2.829641 4.997052 15 C 1.749184 4.155660 7.834814 2.983042 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233252 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255193 9.944588 4.298688 5.638623 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394373 4.115342 2.358425 4.140094 4.557674 21 C 5.884004 3.516146 5.730086 4.167395 1.340768 22 C 1.712529 6.013765 10.143941 5.040220 5.810424 23 C 7.505944 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623804 11.078839 5.079813 6.603819 25 C 7.016585 5.125605 6.190771 3.986438 2.087555 26 C 4.702765 8.726347 12.394303 6.453842 7.753082 27 C 4.966843 8.027539 10.984718 4.782827 6.664786 28 C 6.077139 9.994843 13.481765 7.370020 8.774281 29 C 6.285550 9.388469 12.191969 5.954143 7.825362 30 C 6.759511 10.294925 13.392417 7.157992 8.808829 31 C 8.184058 11.681285 14.638994 8.382217 10.048889 32 H 2.797432 2.360922 6.092898 3.311163 4.052530 33 H 3.241596 3.883418 7.410409 2.565924 2.075255 34 H 3.293327 2.292751 6.379814 3.357263 2.058590 35 H 4.400726 4.958614 6.931764 2.533446 5.181144 36 H 4.822403 3.917926 5.456445 3.125658 5.120326 37 H 3.893449 4.631727 7.088363 3.854999 5.911124 38 H 5.145167 4.566462 6.340630 0.976646 2.465611 39 H 6.426973 4.495221 4.501525 2.331780 3.832904 40 H 6.972899 2.577328 2.611570 5.841835 5.044320 41 H 8.347080 5.199730 2.601008 4.762145 5.369177 42 H 5.780786 3.093186 5.749174 4.832931 2.128633 43 H 2.449400 6.824889 11.106590 6.073525 6.613365 44 H 7.958274 6.126308 6.627500 4.578609 3.128740 45 H 4.435313 8.713665 12.651276 6.959326 8.009151 46 H 4.893346 7.393261 10.047546 3.846613 5.986707 47 H 6.780769 10.862223 14.484346 8.413373 9.692516 48 H 7.109452 9.856410 12.292752 6.110991 8.123481 6 7 8 9 10 6 N 0.000000 7 N 5.117048 0.000000 8 N 6.985180 2.255322 0.000000 9 N 7.602970 10.708976 12.824992 0.000000 10 C 3.191192 2.945110 4.383095 10.308056 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556551 12 C 3.571873 2.419616 3.596777 10.385142 1.549792 13 C 4.631422 3.311419 4.125839 11.733435 1.531781 14 C 3.005307 5.365019 6.865233 10.069491 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501102 4.152255 4.297838 12.858910 2.570165 17 C 5.440791 3.592190 4.418238 12.085031 2.544930 18 C 1.375824 5.982559 7.793649 6.859204 4.382381 19 C 6.832218 5.042113 4.744791 14.146633 3.860735 20 C 6.783140 4.579431 4.853508 13.434331 3.840033 21 C 6.065423 2.199277 1.324117 12.360755 3.507280 22 C 2.314956 6.420920 7.943068 7.768020 4.753066 23 C 7.360812 5.196057 4.986824 14.384264 4.326840 24 C 2.448983 6.709297 8.678295 5.391741 5.484771 25 C 6.430917 1.323533 1.353615 11.832926 4.039373 26 C 3.734763 7.909834 9.799194 4.832231 6.781706 27 C 2.828006 6.495694 8.631849 4.832480 5.530429 28 C 4.870182 8.771807 10.742996 3.509818 7.876693 29 C 4.212114 7.515808 9.685663 3.509869 6.824008 30 C 5.063484 8.598200 10.693640 2.592090 7.897693 31 C 6.457880 9.732839 11.845647 1.163535 9.213924 32 H 3.327939 4.925409 5.933544 10.929997 2.141520 33 H 2.999288 2.717540 4.209054 9.418404 2.165571 34 H 4.022734 3.298842 3.917529 11.048324 2.202771 35 H 2.764374 5.292316 7.051412 9.268756 2.819080 36 H 4.039512 5.460190 6.747536 11.021569 2.763150 37 H 3.252157 6.374537 7.830155 10.137814 3.497059 38 H 3.752347 1.945283 4.033722 9.615211 1.929745 39 H 5.199039 3.496123 4.751787 11.357860 2.709179 40 H 7.576642 5.867182 5.274224 15.005308 4.724261 41 H 7.518818 5.168795 5.456924 13.820748 4.711589 42 H 6.403043 3.227062 2.154179 12.973117 3.908244 43 H 3.358837 7.255799 8.682538 7.738172 5.766166 44 H 7.142369 2.102566 2.149672 12.020045 4.873402 45 H 4.093857 8.330790 10.071756 5.636195 7.082063 46 H 2.452295 5.728010 7.917216 5.653431 4.738462 47 H 5.836962 9.733129 11.645965 3.491050 8.862080 48 H 4.845913 7.644469 9.863627 3.491083 7.148680 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827791 4.486793 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403991 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851631 5.829162 20 C 4.740687 4.792128 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402057 5.991562 5.401023 22 C 3.912916 4.503722 6.154438 4.781116 2.437232 23 C 5.074299 5.062673 2.795197 5.183402 6.522049 24 C 4.924530 5.527605 6.982573 5.318035 3.578027 25 C 5.570234 3.465695 4.006467 6.469734 6.135879 26 C 6.153959 6.680178 8.288255 6.583067 4.722115 27 C 5.200639 5.763017 6.971253 5.365779 4.115763 28 C 7.344212 7.806962 9.382601 7.655719 5.970262 29 C 6.562248 7.035166 8.236687 6.632477 5.501281 30 C 7.522310 7.964423 9.362817 7.679859 6.298498 31 C 8.895473 9.287143 10.656587 8.982938 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617988 34 H 2.745415 1.088793 2.861042 4.219342 3.076897 35 H 2.163962 4.187654 3.522283 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728875 39 H 3.745912 3.881397 2.131157 3.614595 4.907355 40 H 5.161783 5.049963 3.426966 5.636454 6.479494 41 H 5.623864 5.704643 3.426534 5.379735 7.006989 42 H 4.969409 2.862400 3.711516 6.238388 5.568260 43 H 4.949662 5.364074 7.153253 5.830694 3.498206 44 H 6.419488 4.448443 4.798524 7.183221 6.978369 45 H 6.339645 6.867054 8.569995 6.883370 4.849154 46 H 4.546927 5.148255 6.111344 4.615967 3.708980 47 H 8.285550 8.718877 10.374730 8.627691 6.868255 48 H 7.027538 7.462782 8.476351 6.967889 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620440 6.751668 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439793 4.090479 6.840305 4.147258 4.709980 22 C 6.648505 7.243157 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880878 7.709710 1.467739 9.232349 9.085537 25 C 4.602854 4.080717 7.279525 5.198141 4.728731 26 C 9.106614 9.076539 2.508201 10.473383 10.449399 27 C 8.053421 7.460772 2.478558 9.350505 8.835490 28 C 10.292959 10.057100 3.777476 11.649484 11.440003 29 C 9.369710 8.619467 3.758539 10.646530 9.979851 30 C 10.414126 9.856157 4.267154 11.731506 11.230773 31 C 11.753713 11.065001 5.695683 13.054159 12.426688 32 H 2.755102 3.856963 4.315350 3.989150 4.830246 33 H 4.123337 4.468702 3.612739 5.446804 5.718627 34 H 2.909168 4.161243 4.713612 4.189131 5.156045 35 H 4.550919 3.809535 4.075187 5.572611 4.968506 36 H 3.362235 2.986495 5.339827 4.149043 3.837181 37 H 4.552827 4.616813 4.323549 5.521910 5.572780 38 H 3.982394 2.866211 4.858417 5.029624 4.178670 39 H 3.355141 1.084345 6.524327 3.870426 2.149189 40 H 2.154289 3.869942 8.651536 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347962 4.591128 7.109864 3.980626 5.090040 43 H 7.567309 8.279008 2.219687 8.921907 9.548428 44 H 5.483621 4.605686 7.994916 5.958342 5.140057 45 H 9.245786 9.484208 2.740926 10.618022 10.833710 46 H 7.274574 6.487997 2.666023 8.525459 7.850855 47 H 11.234323 11.094272 4.655301 12.600676 12.476551 48 H 9.696999 8.688887 4.628180 10.915244 10.011791 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711891 8.835076 0.000000 24 C 7.860180 2.536349 9.745355 0.000000 25 C 2.089819 7.649746 5.229716 8.000253 0.000000 26 C 8.956390 3.029934 11.059105 1.403614 9.169590 27 C 7.983114 3.768192 9.669886 1.403619 7.768492 28 C 10.003411 4.411563 12.148238 2.425141 10.004784 29 C 9.138968 4.951277 10.892414 2.426002 8.732958 30 C 10.088558 5.212549 12.075852 2.799651 9.808864 31 C 11.323896 6.617402 13.335197 4.228206 10.894717 32 H 4.797844 4.233772 4.857105 5.688929 5.924604 33 H 3.247296 3.775274 6.101369 4.631228 3.889945 34 H 2.645779 4.497509 5.139778 5.981680 4.132600 35 H 6.304800 4.871530 5.719367 4.864121 6.452123 36 H 5.961840 5.803184 4.322956 6.375276 6.415484 37 H 6.876181 4.697761 5.948908 5.370414 7.496878 38 H 3.671117 5.579701 5.075997 5.536517 3.129238 39 H 4.554460 7.206531 3.375029 7.309973 4.103389 40 H 4.637616 8.530734 2.164087 9.965430 5.932721 41 H 5.520019 9.390064 2.146722 9.746111 5.204142 42 H 1.080769 6.922511 4.803403 8.247743 3.149717 43 H 7.584390 1.081201 9.807965 2.945852 8.443417 44 H 3.135163 8.478645 5.778293 8.578853 1.081215 45 H 9.135404 2.738641 11.322595 2.164555 9.573094 46 H 7.325048 4.028993 8.748639 2.148144 7.001210 47 H 10.886293 5.076644 13.148505 3.409853 10.947129 48 H 9.441264 5.892838 11.027361 3.411068 8.806407 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810330 6.134397 8.076452 7.512759 8.386290 33 H 5.731798 4.911042 6.825697 6.150289 7.008182 34 H 7.024734 6.428036 8.244547 7.740901 8.563094 35 H 6.187769 4.660820 7.125641 5.841454 6.979760 36 H 7.661126 6.340349 8.715499 7.574381 8.680350 37 H 6.510388 5.573824 7.606918 6.818089 7.743798 38 H 6.874863 5.163802 7.721993 6.239812 7.448440 39 H 8.704063 6.881568 9.575425 7.946317 9.241484 40 H 11.149968 10.190619 12.375467 11.514688 12.545629 41 H 11.133066 9.363933 12.047896 10.426388 11.729322 42 H 9.279295 8.531064 10.408249 9.744864 10.622469 43 H 2.927583 4.311140 4.259460 5.312235 5.292631 44 H 9.750865 8.196735 10.477772 9.042710 10.155885 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323048 3.301018 0.000000 34 H 9.926038 2.578046 1.778475 0.000000 35 H 8.219019 3.061664 4.289491 4.727677 0.000000 36 H 9.955261 2.501203 4.743092 4.520062 1.775665 37 H 9.049663 2.483879 4.905979 4.855764 1.774301 38 H 8.613623 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310300 4.507692 4.621309 3.490966 40 H 13.895275 4.521077 6.125993 4.662535 6.452682 41 H 12.859436 5.808497 6.569964 6.159499 5.525945 42 H 11.905630 4.726895 3.641063 2.544243 6.711926 43 H 6.626657 5.172335 4.590755 5.263000 5.934248 44 H 11.147413 6.857701 4.779904 5.184215 7.047454 45 H 4.583086 6.842658 5.943493 7.047662 6.647597 46 H 4.597651 5.563023 4.412836 5.915770 3.817506 47 H 2.673696 8.957244 7.720623 9.090495 8.141754 48 H 2.673387 8.041585 6.636932 8.267051 6.066412 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133829 4.672215 2.394669 0.000000 40 H 4.961205 6.180784 6.006825 4.954205 0.000000 41 H 4.505162 6.274351 4.731615 2.501101 4.303187 42 H 6.195800 7.016085 4.496713 5.224891 4.234244 43 H 6.849197 5.674905 6.556678 8.261233 9.376032 44 H 7.091666 8.242644 3.647984 4.460059 6.724187 45 H 7.970127 6.712335 7.409587 9.223231 11.207135 46 H 5.513686 4.974453 4.242836 5.854028 9.416250 47 H 9.700404 8.515539 8.757535 10.637821 13.290356 48 H 7.821885 7.237671 6.324716 7.910414 11.839934 41 42 43 44 45 41 H 0.000000 42 H 5.989798 0.000000 43 H 10.432957 7.587129 0.000000 44 H 5.409295 4.166864 9.274837 0.000000 45 H 11.589696 9.337814 2.281268 10.236733 0.000000 46 H 8.334645 7.935627 4.777569 7.400936 4.298872 47 H 13.105055 11.246543 4.716193 11.429277 2.459457 48 H 10.351873 10.136250 6.332075 8.995833 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772591468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230002513 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3191 643. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 3.84D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001233 -0.000001739 -0.000001443 2 9 0.000000836 -0.000001203 0.000000998 3 9 -0.000000644 0.000000885 0.000002693 4 8 -0.000000551 0.000000741 0.000000543 5 7 0.000000477 -0.000000630 0.000002322 6 7 0.000000151 -0.000000179 -0.000001383 7 7 -0.000000158 0.000000262 0.000002566 8 7 0.000000413 -0.000000445 0.000003934 9 7 -0.000000728 0.000001244 -0.000003437 10 6 0.000000032 0.000000026 0.000000594 11 6 0.000000227 -0.000000221 -0.000000572 12 6 0.000000522 -0.000000777 0.000001195 13 6 -0.000000144 0.000000280 0.000001161 14 6 -0.000000376 0.000000561 -0.000001254 15 6 0.000000371 -0.000000613 -0.000001105 16 6 0.000000197 -0.000000407 0.000001490 17 6 -0.000000889 0.000001128 0.000001373 18 6 0.000000630 -0.000000671 -0.000001827 19 6 0.000000057 -0.000000174 0.000001799 20 6 -0.000001019 0.000001330 0.000002037 21 6 0.000000432 -0.000000790 0.000003175 22 6 0.000001161 -0.000001556 -0.000001959 23 6 -0.000000500 0.000000697 0.000002166 24 6 0.000000181 -0.000000293 -0.000002220 25 6 -0.000000359 0.000000175 0.000003878 26 6 0.000000570 -0.000000734 -0.000002813 27 6 -0.000000340 0.000000546 -0.000001875 28 6 0.000000339 -0.000000316 -0.000003175 29 6 -0.000000600 0.000000932 -0.000002181 30 6 -0.000000207 0.000000528 -0.000002870 31 6 -0.000000854 0.000000820 -0.000003006 32 1 0.000000518 -0.000000730 -0.000000581 33 1 0.000000553 -0.000000794 0.000000880 34 1 0.000000923 -0.000001357 0.000001124 35 1 -0.000000738 0.000001075 -0.000001321 36 1 -0.000000597 0.000000837 -0.000000900 37 1 -0.000000221 0.000000359 -0.000002086 38 1 -0.000000612 0.000000844 0.000001303 39 1 -0.000001151 0.000001618 0.000001340 40 1 0.000000462 -0.000000685 0.000001998 41 1 -0.000001450 0.000002005 0.000002292 42 1 0.000001019 -0.000001559 0.000003147 43 1 0.000001540 -0.000002111 -0.000002209 44 1 -0.000000558 0.000000694 0.000004241 45 1 0.000001069 -0.000001413 -0.000003022 46 1 -0.000000634 0.000000917 -0.000001454 47 1 0.000000561 -0.000000722 -0.000003569 48 1 -0.000001142 0.000001614 -0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004241 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000045 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 56 Trust test= 0.00D+00 RLast= 1.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00097 0.00233 0.00356 0.00394 0.00640 Eigenvalues --- 0.00690 0.01023 0.01251 0.01448 0.01538 Eigenvalues --- 0.01817 0.01905 0.01924 0.02046 0.02062 Eigenvalues --- 0.02123 0.02130 0.02165 0.02169 0.02177 Eigenvalues --- 0.02184 0.02197 0.02207 0.02220 0.02225 Eigenvalues --- 0.02244 0.02254 0.02262 0.02269 0.02415 Eigenvalues --- 0.02484 0.02511 0.02772 0.03236 0.04066 Eigenvalues --- 0.04902 0.05109 0.05436 0.05625 0.05650 Eigenvalues --- 0.05679 0.05922 0.06272 0.06708 0.06851 Eigenvalues --- 0.07899 0.08534 0.08680 0.09187 0.12696 Eigenvalues --- 0.14464 0.15071 0.15610 0.15966 0.15998 Eigenvalues --- 0.16000 0.16005 0.16007 0.16009 0.16016 Eigenvalues --- 0.16078 0.16132 0.16252 0.16336 0.17223 Eigenvalues --- 0.17891 0.20067 0.20689 0.21850 0.22072 Eigenvalues --- 0.22561 0.22767 0.23200 0.23978 0.24205 Eigenvalues --- 0.24570 0.24728 0.24961 0.25009 0.25178 Eigenvalues --- 0.25313 0.25863 0.25938 0.26477 0.27484 Eigenvalues --- 0.28021 0.28749 0.30656 0.31947 0.32199 Eigenvalues --- 0.33018 0.33718 0.34288 0.34454 0.34460 Eigenvalues --- 0.34608 0.34682 0.34895 0.35297 0.35341 Eigenvalues --- 0.35364 0.35415 0.35472 0.35551 0.35578 Eigenvalues --- 0.35726 0.35925 0.35997 0.36153 0.36315 Eigenvalues --- 0.37327 0.41102 0.41837 0.42338 0.42933 Eigenvalues --- 0.43262 0.44689 0.44980 0.45594 0.46071 Eigenvalues --- 0.46555 0.46885 0.47344 0.47456 0.47734 Eigenvalues --- 0.49138 0.49434 0.49744 0.50551 0.52246 Eigenvalues --- 0.53154 0.53884 0.55516 0.56545 0.61457 Eigenvalues --- 0.63423 0.67133 1.26269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-4.26536426D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.14045 0.85955 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 -0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 -0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 -0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 -0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 -0.00000 0.00000 0.00000 2.53368 R10 2.45205 0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 -0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 0.00000 -0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 -0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 -0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 -0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 0.00000 -0.00000 2.61865 R44 2.05089 0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 -0.00000 0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 -0.00000 0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 0.00000 -0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 -0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 -0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 -0.00000 0.00000 -0.00000 1.79110 A8 1.79065 0.00000 -0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 -0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 0.00000 1.90092 A11 1.93595 -0.00000 -0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 -0.00000 0.00000 0.00000 1.90962 A14 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 0.00000 -0.00000 0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 -0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 -0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 -0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 0.00000 1.91743 A22 1.90175 -0.00000 -0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 -0.00000 -0.00000 0.00000 0.00000 1.89988 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 -0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 0.00000 2.10622 A29 2.03462 -0.00000 -0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 -0.00000 0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 -0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 -0.00000 0.00000 -0.00000 1.89644 A35 1.89371 -0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 -0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 -0.00000 0.00000 0.00000 2.12105 A38 2.17841 0.00000 0.00000 -0.00000 0.00000 2.17841 A39 2.08190 0.00000 -0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 -0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 -0.00000 0.00000 0.00000 2.09291 A45 2.00214 -0.00000 -0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 -0.00000 0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 -0.00000 0.00000 2.20618 A48 2.04855 0.00000 -0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 -0.00000 -0.00000 0.00000 -0.00000 2.12226 A53 2.09466 0.00000 -0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 -0.00000 0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 -0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 -0.00000 0.00000 1.92151 A58 2.10887 -0.00000 -0.00000 0.00000 -0.00000 2.10887 A59 2.25274 -0.00000 0.00000 0.00000 0.00000 2.25274 A60 2.06872 -0.00000 -0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 -0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 0.00000 2.12452 A64 2.08286 0.00000 -0.00000 0.00000 0.00000 2.08286 A65 2.07581 -0.00000 -0.00000 0.00000 -0.00000 2.07581 A66 2.00349 0.00000 -0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 -0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 0.00000 2.09971 A71 2.07533 -0.00000 -0.00000 -0.00000 -0.00000 2.07533 A72 2.10859 0.00000 0.00000 -0.00000 0.00000 2.10859 A73 2.07375 0.00000 -0.00000 0.00000 -0.00000 2.07375 A74 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 0.00000 2.08933 A76 2.10125 -0.00000 -0.00000 0.00000 -0.00000 2.10125 A77 2.09259 0.00000 -0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 -0.00000 0.00000 0.00000 2.08873 A79 2.10232 -0.00000 -0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 0.00000 -0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 A85 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 -0.00000 0.00000 0.00513 D2 -3.12651 0.00000 0.00000 0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00000 0.00000 3.12622 D5 -2.85312 0.00000 0.00000 -0.00000 0.00000 -2.85312 D6 -0.76855 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.059030D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632915 2.627161 2 9 0 -3.562643 -1.018304 1.751371 3 9 0 -6.953615 -0.906258 -1.480889 4 8 0 -0.769908 0.275711 -1.203489 5 7 0 -2.138940 1.986193 0.764078 6 7 0 1.556364 -1.068367 0.257617 7 7 0 -1.855382 2.696718 -0.349254 8 7 0 -3.726557 3.486154 0.631549 9 7 0 8.613723 0.927761 -1.745960 10 6 0 -1.497854 -0.216109 -0.101700 11 6 0 -0.873060 -1.582477 0.305145 12 6 0 -1.381968 0.793747 1.068180 13 6 0 -2.971752 -0.418649 -0.466330 14 6 0 -0.802271 -2.536187 -0.888775 15 6 0 0.489348 -1.405872 0.914314 16 6 0 -3.934341 -0.803531 0.467700 17 6 0 -3.417781 -0.208111 -1.772174 18 6 0 2.655958 -0.964149 1.077937 19 6 0 -5.274487 -0.974051 0.158761 20 6 0 -4.752331 -0.368043 -2.134223 21 6 0 -3.261084 2.458887 1.325338 22 6 0 2.411910 -1.233580 2.402324 23 6 0 -5.660339 -0.748621 -1.156072 24 6 0 3.943102 -0.572114 0.491571 25 6 0 -2.836264 3.584666 -0.383314 26 6 0 5.139616 -0.645042 1.221755 27 6 0 3.982977 -0.109288 -0.832948 28 6 0 6.342533 -0.258829 0.652482 29 6 0 5.180510 0.278084 -1.414072 30 6 0 6.367937 0.206271 -0.671330 31 6 0 7.605672 0.603741 -1.263613 32 1 0 -1.531020 -2.008843 1.069245 33 1 0 -0.331477 1.063786 1.198735 34 1 0 -1.765592 0.383496 2.000916 35 1 0 -0.133809 -2.135199 -1.652082 36 1 0 -1.794021 -2.674815 -1.327279 37 1 0 -0.424454 -3.511205 -0.570289 38 1 0 -0.985480 1.225355 -1.277953 39 1 0 -2.686375 0.083321 -2.517773 40 1 0 -5.988713 -1.269657 0.918528 41 1 0 -5.088771 -0.202654 -3.151979 42 1 0 -3.687196 2.036017 2.224044 43 1 0 3.095209 -1.209221 3.239882 44 1 0 -2.900725 4.328101 -1.165731 45 1 0 5.137245 -1.017443 2.241142 46 1 0 3.057530 -0.055962 -1.396252 47 1 0 7.264161 -0.319579 1.222247 48 1 0 5.204172 0.637884 -2.437763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545655 4.266736 6.301764 0.000000 5 N 4.998353 3.468238 6.048739 2.944710 0.000000 6 N 2.562172 5.332733 8.687257 3.058255 4.821008 7 N 5.869805 4.596602 6.344605 2.787337 1.350837 8 N 7.094578 4.644460 5.845476 4.734562 2.188144 9 N 9.345231 12.817268 15.677241 9.421888 11.092354 10 C 3.815787 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395721 3.814246 12 C 3.593747 2.916440 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423563 2.826790 14 C 3.952739 4.110230 6.391111 2.829641 4.997052 15 C 1.749184 4.155659 7.834814 2.983042 4.293783 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233252 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255193 9.944588 4.298688 5.638623 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394373 4.115342 2.358425 4.140094 4.557674 21 C 5.884003 3.516148 5.730087 4.167395 1.340768 22 C 1.712529 6.013764 10.143941 5.040220 5.810424 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623804 11.078839 5.079813 6.603819 25 C 7.016584 5.125606 6.190771 3.986438 2.087555 26 C 4.702765 8.726346 12.394303 6.453841 7.753079 27 C 4.966843 8.027540 10.984718 4.782828 6.664788 28 C 6.077139 9.994842 13.481765 7.370019 8.774278 29 C 6.285550 9.388470 12.191969 5.954144 7.825364 30 C 6.759511 10.294925 13.392417 7.157992 8.808829 31 C 8.184058 11.681285 14.638994 8.382217 10.048889 32 H 2.797432 2.360922 6.092898 3.311163 4.052530 33 H 3.241595 3.883418 7.410409 2.565924 2.075255 34 H 3.293327 2.292751 6.379813 3.357263 2.058590 35 H 4.400726 4.958614 6.931765 2.533446 5.181144 36 H 4.822403 3.917926 5.456446 3.125658 5.120326 37 H 3.893449 4.631727 7.088363 3.854999 5.911124 38 H 5.145167 4.566462 6.340630 0.976646 2.465611 39 H 6.426973 4.495221 4.501525 2.331780 3.832904 40 H 6.972899 2.577328 2.611570 5.841835 5.044320 41 H 8.347080 5.199730 2.601008 4.762145 5.369177 42 H 5.780785 3.093188 5.749174 4.832931 2.128633 43 H 2.449400 6.824888 11.106589 6.073525 6.613365 44 H 7.958273 6.126309 6.627500 4.578609 3.128740 45 H 4.435313 8.713663 12.651276 6.959325 8.009146 46 H 4.893346 7.393262 10.047546 3.846615 5.986712 47 H 6.780769 10.862222 14.484346 8.413372 9.692513 48 H 7.109452 9.856411 12.292752 6.110993 8.123485 6 7 8 9 10 6 N 0.000000 7 N 5.117048 0.000000 8 N 6.985180 2.255322 0.000000 9 N 7.602970 10.708976 12.824992 0.000000 10 C 3.191192 2.945110 4.383095 10.308056 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556551 12 C 3.571873 2.419616 3.596777 10.385142 1.549792 13 C 4.631422 3.311419 4.125840 11.733435 1.531781 14 C 3.005307 5.365019 6.865233 10.069491 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501102 4.152255 4.297839 12.858910 2.570165 17 C 5.440792 3.592190 4.418238 12.085031 2.544930 18 C 1.375824 5.982559 7.793648 6.859204 4.382381 19 C 6.832218 5.042113 4.744792 14.146633 3.860735 20 C 6.783141 4.579431 4.853508 13.434331 3.840033 21 C 6.065423 2.199277 1.324118 12.360755 3.507281 22 C 2.314956 6.420920 7.943067 7.768020 4.753066 23 C 7.360812 5.196057 4.986825 14.384264 4.326840 24 C 2.448983 6.709297 8.678294 5.391741 5.484771 25 C 6.430917 1.323533 1.353615 11.832926 4.039373 26 C 3.734763 7.909831 9.799190 4.832231 6.781705 27 C 2.828006 6.495696 8.631852 4.832480 5.530429 28 C 4.870183 8.771804 10.742993 3.509818 7.876693 29 C 4.212114 7.515810 9.685665 3.509869 6.824009 30 C 5.063484 8.598199 10.693639 2.592090 7.897693 31 C 6.457880 9.732839 11.845647 1.163535 9.213923 32 H 3.327939 4.925409 5.933544 10.929997 2.141520 33 H 2.999288 2.717540 4.209054 9.418404 2.165571 34 H 4.022734 3.298842 3.917529 11.048324 2.202771 35 H 2.764374 5.292315 7.051413 9.268756 2.819080 36 H 4.039512 5.460190 6.747536 11.021569 2.763150 37 H 3.252157 6.374537 7.830156 10.137813 3.497059 38 H 3.752347 1.945282 4.033722 9.615211 1.929745 39 H 5.199040 3.496122 4.751787 11.357860 2.709179 40 H 7.576642 5.867182 5.274225 15.005308 4.724261 41 H 7.518819 5.168794 5.456924 13.820748 4.711589 42 H 6.403043 3.227062 2.154179 12.973117 3.908244 43 H 3.358837 7.255799 8.682536 7.738173 5.766166 44 H 7.142369 2.102566 2.149671 12.020045 4.873402 45 H 4.093858 8.330785 10.071751 5.636195 7.082061 46 H 2.452294 5.728015 7.917221 5.653431 4.738464 47 H 5.836963 9.733125 11.645960 3.491050 8.862079 48 H 4.845912 7.644473 9.863631 3.491083 7.148681 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827791 4.486793 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403991 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851631 5.829162 20 C 4.740688 4.792128 2.440265 4.674930 6.151900 21 C 4.803756 2.523866 3.402058 5.991563 5.401023 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074299 5.062673 2.795197 5.183402 6.522049 24 C 4.924530 5.527605 6.982573 5.318035 3.578027 25 C 5.570234 3.465695 4.006467 6.469734 6.135879 26 C 6.153960 6.680176 8.288255 6.583068 4.722115 27 C 5.200638 5.763019 6.971253 5.365777 4.115762 28 C 7.344213 7.806960 9.382600 7.655720 5.970262 29 C 6.562248 7.035168 8.236688 6.632475 5.501280 30 C 7.522310 7.964423 9.362816 7.679859 6.298498 31 C 8.895473 9.287143 10.656587 8.982937 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617988 34 H 2.745415 1.088793 2.861042 4.219342 3.076897 35 H 2.163962 4.187654 3.522283 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728875 39 H 3.745913 3.881397 2.131158 3.614596 4.907355 40 H 5.161783 5.049963 3.426966 5.636454 6.479494 41 H 5.623864 5.704643 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711517 6.238388 5.568260 43 H 4.949662 5.364073 7.153253 5.830694 3.498206 44 H 6.419488 4.448443 4.798525 7.183221 6.978369 45 H 6.339646 6.867051 8.569994 6.883373 4.849154 46 H 4.546926 5.148259 6.111345 4.615963 3.708980 47 H 8.285550 8.718874 10.374729 8.627693 6.868256 48 H 7.027538 7.462785 8.476352 6.967887 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620440 6.751668 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090479 6.840305 4.147258 4.709980 22 C 6.648505 7.243156 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880878 7.709710 1.467739 9.232348 9.085538 25 C 4.602854 4.080717 7.279524 5.198142 4.728731 26 C 9.106614 9.076538 2.508201 10.473382 10.449399 27 C 8.053421 7.460773 2.478558 9.350505 8.835490 28 C 10.292958 10.057100 3.777476 11.649483 11.440003 29 C 9.369710 8.619468 3.758539 10.646530 9.979851 30 C 10.414126 9.856157 4.267154 11.731506 11.230773 31 C 11.753713 11.065001 5.695683 13.054159 12.426688 32 H 2.755102 3.856963 4.315350 3.989150 4.830246 33 H 4.123337 4.468702 3.612739 5.446804 5.718627 34 H 2.909168 4.161242 4.713612 4.189130 5.156045 35 H 4.550919 3.809536 4.075188 5.572611 4.968506 36 H 3.362235 2.986495 5.339827 4.149043 3.837181 37 H 4.552827 4.616813 4.323549 5.521910 5.572781 38 H 3.982394 2.866211 4.858417 5.029624 4.178670 39 H 3.355141 1.084345 6.524327 3.870426 2.149189 40 H 2.154289 3.869942 8.651536 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347963 4.591128 7.109863 3.980627 5.090040 43 H 7.567308 8.279008 2.219687 8.921907 9.548428 44 H 5.483621 4.605686 7.994916 5.958342 5.140057 45 H 9.245785 9.484208 2.740926 10.618021 10.833710 46 H 7.274575 6.487998 2.666022 8.525460 7.850855 47 H 11.234322 11.094271 4.655301 12.600675 12.476551 48 H 9.697000 8.688888 4.628180 10.915244 10.011792 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711892 8.835076 0.000000 24 C 7.860180 2.536349 9.745355 0.000000 25 C 2.089819 7.649745 5.229716 8.000252 0.000000 26 C 8.956386 3.029934 11.059105 1.403614 9.169587 27 C 7.983116 3.768192 9.669886 1.403619 7.768495 28 C 10.003408 4.411563 12.148238 2.425141 10.004781 29 C 9.138970 4.951278 10.892414 2.426002 8.732961 30 C 10.088558 5.212549 12.075852 2.799651 9.808864 31 C 11.323896 6.617402 13.335197 4.228206 10.894717 32 H 4.797844 4.233772 4.857105 5.688929 5.924604 33 H 3.247296 3.775274 6.101369 4.631228 3.889945 34 H 2.645779 4.497509 5.139778 5.981680 4.132600 35 H 6.304800 4.871530 5.719367 4.864121 6.452123 36 H 5.961841 5.803184 4.322956 6.375276 6.415485 37 H 6.876182 4.697761 5.948908 5.370414 7.496878 38 H 3.671117 5.579700 5.075997 5.536517 3.129238 39 H 4.554460 7.206531 3.375028 7.309973 4.103389 40 H 4.637617 8.530733 2.164087 9.965430 5.932721 41 H 5.520019 9.390064 2.146722 9.746111 5.204141 42 H 1.080769 6.922510 4.803404 8.247742 3.149717 43 H 7.584389 1.081201 9.807965 2.945853 8.443416 44 H 3.135163 8.478644 5.778293 8.578852 1.081215 45 H 9.135398 2.738640 11.322595 2.164555 9.573089 46 H 7.325053 4.028994 8.748640 2.148144 7.001216 47 H 10.886289 5.076644 13.148504 3.409853 10.947124 48 H 9.441268 5.892838 11.027362 3.411068 8.806412 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810330 6.134396 8.076452 7.512758 8.386290 33 H 5.731795 4.911044 6.825695 6.150292 7.008182 34 H 7.024733 6.428038 8.244546 7.740903 8.563095 35 H 6.187771 4.660818 7.125642 5.841452 6.979760 36 H 7.661127 6.340347 8.715501 7.574380 8.680350 37 H 6.510390 5.573821 7.606920 6.818086 7.743798 38 H 6.874861 5.163803 7.721991 6.239814 7.448440 39 H 8.704062 6.881569 9.575425 7.946318 9.241484 40 H 11.149968 10.190620 12.375467 11.514689 12.545629 41 H 11.133066 9.363933 12.047896 10.426388 11.729322 42 H 9.279292 8.531066 10.408246 9.744866 10.622469 43 H 2.927582 4.311141 4.259460 5.312236 5.292632 44 H 9.750862 8.196738 10.477769 9.042713 10.155885 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323049 3.301017 0.000000 34 H 9.926038 2.578046 1.778475 0.000000 35 H 8.219018 3.061664 4.289491 4.727677 0.000000 36 H 9.955261 2.501203 4.743092 4.520062 1.775665 37 H 9.049663 2.483879 4.905979 4.855764 1.774301 38 H 8.613623 4.033235 2.566673 3.473943 3.486924 39 H 10.381232 4.310301 4.507692 4.621309 3.490966 40 H 13.895275 4.521076 6.125992 4.662535 6.452682 41 H 12.859436 5.808497 6.569964 6.159498 5.525946 42 H 11.905630 4.726896 3.641063 2.544243 6.711926 43 H 6.626657 5.172335 4.590754 5.263000 5.934248 44 H 11.147413 6.857701 4.779904 5.184215 7.047454 45 H 4.583086 6.842659 5.943488 7.047659 6.647600 46 H 4.597651 5.563022 4.412841 5.915774 3.817502 47 H 2.673696 8.957244 7.720620 9.090493 8.141756 48 H 2.673387 8.041584 6.636936 8.267054 6.066409 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133829 4.672216 2.394669 0.000000 40 H 4.961205 6.180784 6.006826 4.954205 0.000000 41 H 4.505162 6.274352 4.731615 2.501101 4.303187 42 H 6.195801 7.016086 4.496713 5.224892 4.234245 43 H 6.849197 5.674906 6.556677 8.261233 9.376031 44 H 7.091666 8.242645 3.647984 4.460058 6.724188 45 H 7.970130 6.712339 7.409584 9.223231 11.207135 46 H 5.513683 4.974448 4.242841 5.854029 9.416250 47 H 9.700406 8.515542 8.757533 10.637821 13.290355 48 H 7.821883 7.237667 6.324719 7.910415 11.839935 41 42 43 44 45 41 H 0.000000 42 H 5.989798 0.000000 43 H 10.432957 7.587128 0.000000 44 H 5.409295 4.166864 9.274836 0.000000 45 H 11.589696 9.337809 2.281266 10.236727 0.000000 46 H 8.334646 7.935632 4.777570 7.400942 4.298872 47 H 13.105054 11.246539 4.716193 11.429272 2.459457 48 H 10.351873 10.136254 6.332075 8.995839 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772541185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1229952265 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2832 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2393 720. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001252 -0.000001740 -0.000001388 2 9 0.000000833 -0.000001200 0.000001012 3 9 -0.000000681 0.000000882 0.000002683 4 8 -0.000000562 0.000000755 0.000000565 5 7 0.000000315 -0.000000527 0.000002369 6 7 0.000000145 -0.000000173 -0.000001400 7 7 -0.000000139 0.000000198 0.000002646 8 7 0.000000304 -0.000000497 0.000004064 9 7 -0.000000862 0.000001209 -0.000003372 10 6 -0.000000037 0.000000031 0.000000591 11 6 0.000000170 -0.000000230 -0.000000605 12 6 0.000000507 -0.000000733 0.000001199 13 6 -0.000000212 0.000000257 0.000001130 14 6 -0.000000380 0.000000565 -0.000001265 15 6 0.000000465 -0.000000593 -0.000001135 16 6 0.000000251 -0.000000370 0.000001348 17 6 -0.000000804 0.000001113 0.000001505 18 6 0.000000525 -0.000000692 -0.000001876 19 6 0.000000095 -0.000000176 0.000001854 20 6 -0.000000980 0.000001340 0.000002005 21 6 0.000000584 -0.000000916 0.000003173 22 6 0.000001154 -0.000001565 -0.000001902 23 6 -0.000000521 0.000000686 0.000002195 24 6 0.000000249 -0.000000291 -0.000002188 25 6 -0.000000254 0.000000212 0.000003733 26 6 0.000000544 -0.000000771 -0.000002806 27 6 -0.000000395 0.000000561 -0.000001867 28 6 0.000000308 -0.000000414 -0.000003002 29 6 -0.000000748 0.000000974 -0.000002267 30 6 -0.000000372 0.000000478 -0.000002794 31 6 -0.000000386 0.000000964 -0.000003228 32 1 0.000000533 -0.000000735 -0.000000578 33 1 0.000000553 -0.000000800 0.000000884 34 1 0.000000943 -0.000001345 0.000001103 35 1 -0.000000742 0.000001069 -0.000001312 36 1 -0.000000580 0.000000840 -0.000000890 37 1 -0.000000219 0.000000356 -0.000002083 38 1 -0.000000596 0.000000827 0.000001288 39 1 -0.000001172 0.000001610 0.000001342 40 1 0.000000452 -0.000000684 0.000001994 41 1 -0.000001465 0.000002004 0.000002273 42 1 0.000001035 -0.000001516 0.000003084 43 1 0.000001534 -0.000002113 -0.000002215 44 1 -0.000000573 0.000000727 0.000004216 45 1 0.000001078 -0.000001427 -0.000003055 46 1 -0.000000633 0.000000938 -0.000001444 47 1 0.000000609 -0.000000737 -0.000003581 48 1 -0.000001122 0.000001650 -0.000002004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004216 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000016 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 57 DE= -1.55D-11 DEPred=-3.06D-12 R= 5.05D+00 Trust test= 5.05D+00 RLast= 8.90D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00145 0.00235 0.00333 0.00354 0.00628 Eigenvalues --- 0.00694 0.01022 0.01236 0.01455 0.01537 Eigenvalues --- 0.01814 0.01907 0.01919 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02161 0.02168 0.02174 Eigenvalues --- 0.02183 0.02197 0.02207 0.02218 0.02223 Eigenvalues --- 0.02244 0.02254 0.02261 0.02269 0.02423 Eigenvalues --- 0.02485 0.02511 0.02768 0.03252 0.04060 Eigenvalues --- 0.04903 0.05118 0.05407 0.05611 0.05651 Eigenvalues --- 0.05681 0.05932 0.06264 0.06699 0.06879 Eigenvalues --- 0.07893 0.08499 0.08674 0.09173 0.12612 Eigenvalues --- 0.13815 0.15055 0.15606 0.15963 0.15995 Eigenvalues --- 0.16000 0.16005 0.16005 0.16009 0.16016 Eigenvalues --- 0.16077 0.16127 0.16220 0.16334 0.17252 Eigenvalues --- 0.17826 0.20061 0.20673 0.21831 0.22065 Eigenvalues --- 0.22541 0.22758 0.23065 0.23897 0.24207 Eigenvalues --- 0.24489 0.24716 0.24955 0.25008 0.25170 Eigenvalues --- 0.25319 0.25825 0.25850 0.26404 0.27368 Eigenvalues --- 0.28026 0.28745 0.30650 0.31900 0.32096 Eigenvalues --- 0.32982 0.33691 0.34271 0.34434 0.34453 Eigenvalues --- 0.34584 0.34666 0.34902 0.35230 0.35343 Eigenvalues --- 0.35364 0.35392 0.35465 0.35545 0.35555 Eigenvalues --- 0.35714 0.35912 0.35980 0.36131 0.36296 Eigenvalues --- 0.37187 0.41056 0.41840 0.42289 0.42524 Eigenvalues --- 0.43242 0.44624 0.45055 0.45552 0.45999 Eigenvalues --- 0.46546 0.46719 0.47162 0.47437 0.47665 Eigenvalues --- 0.48974 0.49259 0.49670 0.50089 0.52259 Eigenvalues --- 0.53092 0.53825 0.55230 0.56493 0.61298 Eigenvalues --- 0.63398 0.66830 1.26342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.65658668D-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= 1.44800766D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53369 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 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3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.93661 0.00000 0.00000 -0.00000 -0.00000 -0.93661 D31 1.22120 -0.00000 0.00000 -0.00000 -0.00000 1.22119 D32 -3.01189 0.00000 0.00000 -0.00000 -0.00000 -3.01189 D33 -3.00727 -0.00000 0.00000 -0.00000 -0.00000 -3.00727 D34 -0.84946 -0.00000 0.00000 -0.00000 -0.00000 -0.84946 D35 1.20064 -0.00000 0.00000 -0.00000 -0.00000 1.20064 D36 1.16884 -0.00000 0.00000 -0.00000 -0.00000 1.16884 D37 -2.95654 -0.00000 0.00000 -0.00000 -0.00000 -2.95654 D38 -0.90643 -0.00000 0.00000 -0.00000 -0.00000 -0.90644 D39 1.23629 0.00000 0.00000 0.00000 0.00000 1.23629 D40 -0.84481 0.00000 0.00000 0.00000 0.00000 -0.84481 D41 -2.95509 -0.00000 0.00000 0.00000 0.00000 -2.95508 D42 -2.98970 0.00000 0.00000 0.00000 0.00000 -2.98970 D43 1.21239 0.00000 0.00000 0.00000 0.00000 1.21239 D44 -0.89788 0.00000 0.00000 0.00000 0.00000 -0.89788 D45 -0.88608 -0.00000 0.00000 0.00000 0.00000 -0.88608 D46 -2.96718 -0.00000 0.00000 0.00000 0.00000 -2.96718 D47 1.20573 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-0.00000 -0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.914395D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632910 2.627162 2 9 0 -3.562644 -1.018306 1.751370 3 9 0 -6.953613 -0.906262 -1.480894 4 8 0 -0.769908 0.275716 -1.203486 5 7 0 -2.138944 1.986193 0.764081 6 7 0 1.556365 -1.068365 0.257618 7 7 0 -1.855386 2.696721 -0.349249 8 7 0 -3.726564 3.486152 0.631550 9 7 0 8.613726 0.927751 -1.745964 10 6 0 -1.497855 -0.216107 -0.101698 11 6 0 -0.873059 -1.582474 0.305146 12 6 0 -1.381970 0.793748 1.068183 13 6 0 -2.971752 -0.418648 -0.466330 14 6 0 -0.802269 -2.536184 -0.888775 15 6 0 0.489349 -1.405869 0.914315 16 6 0 -3.934341 -0.803532 0.467698 17 6 0 -3.417779 -0.208110 -1.772175 18 6 0 2.655959 -0.964147 1.077937 19 6 0 -5.274487 -0.974054 0.158759 20 6 0 -4.752329 -0.368042 -2.134225 21 6 0 -3.261091 2.458884 1.325340 22 6 0 2.411911 -1.233576 2.402324 23 6 0 -5.660337 -0.748623 -1.156075 24 6 0 3.943103 -0.572113 0.491570 25 6 0 -2.836269 3.584666 -0.383311 26 6 0 5.139617 -0.645040 1.221754 27 6 0 3.982979 -0.109291 -0.832950 28 6 0 6.342535 -0.258831 0.652481 29 6 0 5.180512 0.278078 -1.414074 30 6 0 6.367939 0.206266 -0.671332 31 6 0 7.605675 0.603734 -1.263616 32 1 0 -1.531019 -2.008841 1.069246 33 1 0 -0.331481 1.063789 1.198739 34 1 0 -1.765595 0.383496 2.000918 35 1 0 -0.133808 -2.135194 -1.652081 36 1 0 -1.794019 -2.674813 -1.327279 37 1 0 -0.424451 -3.511201 -0.570290 38 1 0 -0.985481 1.225359 -1.277950 39 1 0 -2.686373 0.083324 -2.517772 40 1 0 -5.988713 -1.269662 0.918524 41 1 0 -5.088769 -0.202653 -3.151981 42 1 0 -3.687203 2.036013 2.224044 43 1 0 3.095209 -1.209216 3.239883 44 1 0 -2.900730 4.328102 -1.165727 45 1 0 5.137246 -1.017439 2.241143 46 1 0 3.057532 -0.055966 -1.396254 47 1 0 7.264162 -0.319580 1.222247 48 1 0 5.204174 0.637875 -2.437766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545653 4.266736 6.301764 0.000000 5 N 4.998352 3.468238 6.048739 2.944710 0.000000 6 N 2.562172 5.332735 8.687257 3.058256 4.821011 7 N 5.869803 4.596602 6.344605 2.787337 1.350837 8 N 7.094576 4.644459 5.845473 4.734561 2.188144 9 N 9.345231 12.817272 15.677242 9.421891 11.092364 10 C 3.815786 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395721 3.814246 12 C 3.593745 2.916440 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423563 2.826790 14 C 3.952740 4.110229 6.391109 2.829641 4.997052 15 C 1.749184 4.155661 7.834814 2.983042 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233252 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255195 9.944588 4.298687 5.638626 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394373 4.115342 2.358425 4.140094 4.557674 21 C 5.884002 3.516146 5.730085 4.167394 1.340768 22 C 1.712529 6.013766 10.143942 5.040218 5.810425 23 C 7.505944 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623806 11.078840 5.079813 6.603824 25 C 7.016582 5.125606 6.190771 3.986438 2.087555 26 C 4.702765 8.726349 12.394303 6.453841 7.753084 27 C 4.966843 8.027543 10.984719 4.782830 6.664796 28 C 6.077139 9.994845 13.481765 7.370020 8.774285 29 C 6.285550 9.388473 12.191969 5.954146 7.825373 30 C 6.759511 10.294928 13.392418 7.157994 8.808837 31 C 8.184059 11.681288 14.638994 8.382219 10.048898 32 H 2.797432 2.360922 6.092899 3.311163 4.052530 33 H 3.241592 3.883418 7.410409 2.565924 2.075255 34 H 3.293326 2.292751 6.379814 3.357263 2.058590 35 H 4.400727 4.958613 6.931762 2.533446 5.181144 36 H 4.822403 3.917924 5.456444 3.125659 5.120326 37 H 3.893451 4.631726 7.088362 3.854999 5.911124 38 H 5.145165 4.566462 6.340630 0.976646 2.465611 39 H 6.426972 4.495221 4.501525 2.331781 3.832904 40 H 6.972900 2.577328 2.611570 5.841835 5.044320 41 H 8.347079 5.199730 2.601008 4.762145 5.369177 42 H 5.780784 3.093186 5.749172 4.832931 2.128633 43 H 2.449400 6.824890 11.106590 6.073523 6.613365 44 H 7.958271 6.126309 6.627499 4.578609 3.128740 45 H 4.435313 8.713666 12.651276 6.959324 8.009149 46 H 4.893346 7.393265 10.047547 3.846618 5.986721 47 H 6.780769 10.862224 14.484346 8.413373 9.692518 48 H 7.109452 9.856414 12.292752 6.110996 8.123496 6 7 8 9 10 6 N 0.000000 7 N 5.117051 0.000000 8 N 6.985184 2.255322 0.000000 9 N 7.602970 10.708985 12.825005 0.000000 10 C 3.191193 2.945110 4.383094 10.308059 0.000000 11 C 2.483680 4.438999 5.825804 10.025336 1.556552 12 C 3.571876 2.419616 3.596777 10.385149 1.549792 13 C 4.631423 3.311420 4.125838 11.733437 1.531781 14 C 3.005306 5.365019 6.865232 10.069488 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501103 4.152256 4.297837 12.858913 2.570165 17 C 5.440792 3.592190 4.418236 12.085032 2.544930 18 C 1.375824 5.982561 7.793652 6.859204 4.382381 19 C 6.832218 5.042113 4.744790 14.146635 3.860735 20 C 6.783140 4.579431 4.853506 13.434332 3.840033 21 C 6.065427 2.199277 1.324117 12.360766 3.507280 22 C 2.314956 6.420919 7.943068 7.768021 4.753066 23 C 7.360812 5.196058 4.986823 14.384265 4.326840 24 C 2.448983 6.709301 8.678300 5.391741 5.484772 25 C 6.430920 1.323533 1.353615 11.832938 4.039373 26 C 3.734763 7.909834 9.799196 4.832231 6.781706 27 C 2.828006 6.495704 8.631861 4.832480 5.530432 28 C 4.870183 8.771810 10.743001 3.509818 7.876694 29 C 4.212114 7.515819 9.685676 3.509869 6.824011 30 C 5.063484 8.598207 10.693649 2.592090 7.897695 31 C 6.457880 9.732848 11.845658 1.163535 9.213926 32 H 3.327939 4.925409 5.933544 10.929997 2.141520 33 H 2.999292 2.717540 4.209054 9.418413 2.165571 34 H 4.022738 3.298842 3.917529 11.048332 2.202772 35 H 2.764373 5.292316 7.051411 9.268754 2.819080 36 H 4.039511 5.460190 6.747534 11.021566 2.763150 37 H 3.252155 6.374538 7.830155 10.137808 3.497059 38 H 3.752348 1.945283 4.033722 9.615216 1.929745 39 H 5.199039 3.496122 4.751785 11.357860 2.709179 40 H 7.576643 5.867182 5.274223 15.005310 4.724261 41 H 7.518818 5.168795 5.456922 13.820747 4.711589 42 H 6.403047 3.227062 2.154179 12.973128 3.908243 43 H 3.358837 7.255798 8.682538 7.738173 5.766166 44 H 7.142372 2.102566 2.149672 12.020057 4.873402 45 H 4.093858 8.330787 10.071755 5.636195 7.082062 46 H 2.452294 5.728025 7.917231 5.653431 4.738467 47 H 5.836963 9.733130 11.645968 3.491050 8.862081 48 H 4.845912 7.644484 9.863644 3.491083 7.148685 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892028 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827790 4.486793 17 C 3.560863 3.635363 1.395886 3.611262 4.890553 18 C 3.665174 4.403994 5.861182 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851629 5.829162 20 C 4.740687 4.792128 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402056 5.991561 5.401024 22 C 3.912916 4.503722 6.154438 4.781117 2.437232 23 C 5.074299 5.062673 2.795197 5.183401 6.522050 24 C 4.924530 5.527609 6.982574 5.318034 3.578027 25 C 5.570234 3.465695 4.006466 6.469734 6.135879 26 C 6.153960 6.680179 8.288256 6.583067 4.722115 27 C 5.200638 5.763026 6.971255 5.365774 4.115762 28 C 7.344213 7.806965 9.382601 7.655719 5.970262 29 C 6.562248 7.035175 8.236689 6.632472 5.501280 30 C 7.522310 7.964430 9.362818 7.679857 6.298498 31 C 8.895473 9.287150 10.656589 8.982935 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187978 2.617989 34 H 2.745415 1.088793 2.861042 4.219342 3.076899 35 H 2.163962 4.187654 3.522281 1.090995 2.739823 36 H 2.169374 4.235438 2.686739 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786057 3.728875 39 H 3.745913 3.881397 2.131158 3.614596 4.907355 40 H 5.161783 5.049963 3.426966 5.636453 6.479495 41 H 5.623864 5.704643 3.426534 5.379734 7.006988 42 H 4.969409 2.862400 3.711515 6.238386 5.568261 43 H 4.949662 5.364074 7.153253 5.830695 3.498206 44 H 6.419488 4.448443 4.798524 7.183221 6.978369 45 H 6.339646 6.867053 8.569995 6.883373 4.849154 46 H 4.546926 5.148266 6.111347 4.615960 3.708980 47 H 8.285550 8.718878 10.374731 8.627692 6.868256 48 H 7.027537 7.462793 8.476354 6.967883 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620441 6.751668 0.000000 19 C 1.385825 2.786133 7.983543 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439793 4.090477 6.840308 4.147257 4.709978 22 C 6.648506 7.243156 1.373373 8.011345 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880879 7.709710 1.467739 9.232350 9.085537 25 C 4.602854 4.080716 7.279527 5.198141 4.728730 26 C 9.106615 9.076538 2.508201 10.473383 10.449398 27 C 8.053423 7.460773 2.478558 9.350507 8.835490 28 C 10.292960 10.057100 3.777476 11.649485 11.440003 29 C 9.369712 8.619468 3.758539 10.646532 9.979851 30 C 10.414128 9.856158 4.267154 11.731508 11.230773 31 C 11.753715 11.065002 5.695683 13.054161 12.426688 32 H 2.755102 3.856964 4.315350 3.989151 4.830247 33 H 4.123338 4.468702 3.612742 5.446804 5.718627 34 H 2.909168 4.161243 4.713615 4.189131 5.156045 35 H 4.550917 3.809534 4.075187 5.572609 4.968504 36 H 3.362234 2.986495 5.339826 4.149041 3.837180 37 H 4.552826 4.616813 4.323547 5.521909 5.572780 38 H 3.982394 2.866211 4.858417 5.029624 4.178670 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651537 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347961 4.591126 7.109868 3.980625 5.090038 43 H 7.567309 8.279007 2.219687 8.921908 9.548428 44 H 5.483621 4.605685 7.994918 5.958342 5.140056 45 H 9.245786 9.484208 2.740926 10.618022 10.833710 46 H 7.274577 6.487998 2.666022 8.525461 7.850855 47 H 11.234324 11.094271 4.655301 12.600677 12.476551 48 H 9.697002 8.688889 4.628180 10.915246 10.011792 21 22 23 24 25 21 C 0.000000 22 C 6.853984 0.000000 23 C 4.711890 8.835076 0.000000 24 C 7.860186 2.536349 9.745356 0.000000 25 C 2.089819 7.649746 5.229715 8.000258 0.000000 26 C 8.956392 3.029934 11.059105 1.403614 9.169592 27 C 7.983125 3.768192 9.669887 1.403619 7.768503 28 C 10.003416 4.411563 12.148239 2.425141 10.004787 29 C 9.138980 4.951278 10.892415 2.426002 8.732971 30 C 10.088567 5.212549 12.075853 2.799651 9.808873 31 C 11.323907 6.617402 13.335198 4.228206 10.894728 32 H 4.797843 4.233772 4.857105 5.688929 5.924603 33 H 3.247296 3.775274 6.101369 4.631234 3.889945 34 H 2.645779 4.497510 5.139778 5.981685 4.132600 35 H 6.304799 4.871530 5.719365 4.864120 6.452122 36 H 5.961839 5.803184 4.322954 6.375275 6.415484 37 H 6.876181 4.697761 5.948907 5.370411 7.496877 38 H 3.671117 5.579699 5.075997 5.536519 3.129238 39 H 4.554459 7.206530 3.375028 7.309972 4.103388 40 H 4.637615 8.530735 2.164087 9.965432 5.932721 41 H 5.520017 9.390064 2.146722 9.746110 5.204140 42 H 1.080769 6.922513 4.803401 8.247749 3.149717 43 H 7.584391 1.081201 9.807966 2.945853 8.443416 44 H 3.135163 8.478644 5.778292 8.578857 1.081215 45 H 9.135402 2.738640 11.322595 2.164555 9.573091 46 H 7.325062 4.028994 8.748640 2.148144 7.001225 47 H 10.886296 5.076644 13.148505 3.409853 10.947130 48 H 9.441279 5.892839 11.027363 3.411068 8.806424 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810330 6.134396 8.076452 7.512758 8.386289 33 H 5.731800 4.911053 6.825701 6.150301 7.008190 34 H 7.024737 6.428044 8.244551 7.740910 8.563101 35 H 6.187770 4.660815 7.125641 5.841449 6.979758 36 H 7.661126 6.340345 8.715499 7.574377 8.680348 37 H 6.510388 5.573816 7.606916 6.818081 7.743793 38 H 6.874862 5.163808 7.721994 6.239819 7.448444 39 H 8.704062 6.881569 9.575424 7.946318 9.241484 40 H 11.149969 10.190621 12.375468 11.514691 12.545630 41 H 11.133065 9.363933 12.047895 10.426387 11.729321 42 H 9.279298 8.531075 10.408254 9.744876 10.622479 43 H 2.927582 4.311141 4.259460 5.312236 5.292632 44 H 9.750866 8.196746 10.477775 9.042723 10.155894 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323057 3.301017 0.000000 34 H 9.926046 2.578045 1.778475 0.000000 35 H 8.219016 3.061664 4.289492 4.727678 0.000000 36 H 9.955258 2.501203 4.743092 4.520061 1.775665 37 H 9.049658 2.483879 4.905980 4.855764 1.774301 38 H 8.613627 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310301 4.507692 4.621309 3.490965 40 H 13.895277 4.521077 6.125993 4.662535 6.452679 41 H 12.859435 5.808498 6.569964 6.159498 5.525943 42 H 11.905641 4.726894 3.641063 2.544243 6.711925 43 H 6.626658 5.172335 4.590754 5.263001 5.934248 44 H 11.147424 6.857701 4.779904 5.184215 7.047453 45 H 4.583086 6.842659 5.943491 7.047662 6.647600 46 H 4.597652 5.563022 4.412850 5.915780 3.817498 47 H 2.673696 8.957244 7.720625 9.090498 8.141755 48 H 2.673387 8.041584 6.636946 8.267062 6.066405 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983404 4.821881 0.000000 39 H 3.133830 4.672215 2.394669 0.000000 40 H 4.961203 6.180783 6.006826 4.954205 0.000000 41 H 4.505162 6.274351 4.731615 2.501101 4.303187 42 H 6.195798 7.016084 4.496713 5.224890 4.234243 43 H 6.849197 5.674906 6.556676 8.261232 9.376033 44 H 7.091665 8.242644 3.647984 4.460057 6.724187 45 H 7.970129 6.712338 7.409584 9.223230 11.207136 46 H 5.513680 4.974442 4.242846 5.854029 9.416252 47 H 9.700405 8.515539 8.757535 10.637820 13.290357 48 H 7.821879 7.237660 6.324725 7.910415 11.839937 41 42 43 44 45 41 H 0.000000 42 H 5.989796 0.000000 43 H 10.432957 7.587131 0.000000 44 H 5.409294 4.166864 9.274836 0.000000 45 H 11.589695 9.337814 2.281266 10.236730 0.000000 46 H 8.334645 7.935640 4.777570 7.400952 4.298872 47 H 13.105054 11.246547 4.716193 11.429278 2.459457 48 H 10.351873 10.136265 6.332076 8.995851 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1771270990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228682025 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1444 408. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 2 cycles NFock= 2 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 0.000001230 -0.000001744 -0.000001434 2 9 0.000000851 -0.000001203 0.000001027 3 9 -0.000000638 0.000000899 0.000002706 4 8 -0.000000563 0.000000744 0.000000542 5 7 0.000000435 -0.000000609 0.000002308 6 7 0.000000200 -0.000000140 -0.000001365 7 7 -0.000000190 0.000000193 0.000002583 8 7 0.000000340 -0.000000428 0.000004007 9 7 -0.000000851 0.000001243 -0.000003369 10 6 0.000000030 0.000000024 0.000000605 11 6 0.000000190 -0.000000196 -0.000000588 12 6 0.000000510 -0.000000758 0.000001188 13 6 -0.000000147 0.000000280 0.000001146 14 6 -0.000000369 0.000000550 -0.000001267 15 6 0.000000386 -0.000000647 -0.000001098 16 6 0.000000180 -0.000000389 0.000001434 17 6 -0.000000877 0.000001114 0.000001399 18 6 0.000000613 -0.000000668 -0.000001872 19 6 0.000000067 -0.000000158 0.000001818 20 6 -0.000001010 0.000001323 0.000002039 21 6 0.000000519 -0.000000816 0.000003179 22 6 0.000001179 -0.000001562 -0.000001972 23 6 -0.000000522 0.000000690 0.000002156 24 6 0.000000248 -0.000000299 -0.000002207 25 6 -0.000000291 0.000000184 0.000003817 26 6 0.000000419 -0.000000781 -0.000002860 27 6 -0.000000407 0.000000518 -0.000001751 28 6 0.000000307 -0.000000466 -0.000002847 29 6 -0.000000899 0.000000982 -0.000002334 30 6 -0.000000410 0.000000473 -0.000002780 31 6 -0.000000251 0.000000988 -0.000003297 32 1 0.000000520 -0.000000732 -0.000000575 33 1 0.000000559 -0.000000805 0.000000880 34 1 0.000000931 -0.000001360 0.000001117 35 1 -0.000000740 0.000001069 -0.000001313 36 1 -0.000000591 0.000000840 -0.000000895 37 1 -0.000000224 0.000000360 -0.000002079 38 1 -0.000000609 0.000000831 0.000001310 39 1 -0.000001151 0.000001608 0.000001341 40 1 0.000000461 -0.000000676 0.000001998 41 1 -0.000001455 0.000002001 0.000002286 42 1 0.000001025 -0.000001532 0.000003127 43 1 0.000001532 -0.000002110 -0.000002218 44 1 -0.000000569 0.000000704 0.000004231 45 1 0.000001094 -0.000001424 -0.000003063 46 1 -0.000000605 0.000000943 -0.000001448 47 1 0.000000640 -0.000000724 -0.000003592 48 1 -0.000001096 0.000001666 -0.000002017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004231 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000045 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 Trust test= 0.00D+00 RLast= 8.59D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00150 0.00272 0.00330 0.00381 0.00638 Eigenvalues --- 0.00690 0.01017 0.01236 0.01458 0.01539 Eigenvalues --- 0.01824 0.01906 0.01927 0.02050 0.02061 Eigenvalues --- 0.02123 0.02130 0.02166 0.02173 0.02177 Eigenvalues --- 0.02183 0.02197 0.02207 0.02219 0.02223 Eigenvalues --- 0.02244 0.02254 0.02263 0.02268 0.02413 Eigenvalues --- 0.02476 0.02510 0.02772 0.03249 0.04045 Eigenvalues --- 0.04899 0.05054 0.05412 0.05620 0.05650 Eigenvalues --- 0.05680 0.05927 0.06260 0.06701 0.06900 Eigenvalues --- 0.07886 0.08507 0.08675 0.09182 0.12584 Eigenvalues --- 0.14194 0.15032 0.15394 0.15966 0.15998 Eigenvalues --- 0.16000 0.16006 0.16006 0.16011 0.16019 Eigenvalues --- 0.16071 0.16117 0.16239 0.16331 0.17206 Eigenvalues --- 0.17866 0.19974 0.20697 0.21553 0.22067 Eigenvalues --- 0.22537 0.22751 0.23097 0.23891 0.24167 Eigenvalues --- 0.24437 0.24730 0.24962 0.25013 0.25177 Eigenvalues --- 0.25304 0.25844 0.25910 0.26425 0.27422 Eigenvalues --- 0.28007 0.28671 0.30611 0.31934 0.32134 Eigenvalues --- 0.32981 0.33686 0.34256 0.34453 0.34454 Eigenvalues --- 0.34597 0.34675 0.34891 0.35265 0.35342 Eigenvalues --- 0.35364 0.35412 0.35471 0.35549 0.35562 Eigenvalues --- 0.35716 0.35923 0.35965 0.36125 0.36291 Eigenvalues --- 0.37243 0.41206 0.41847 0.42207 0.42430 Eigenvalues --- 0.43253 0.44650 0.45020 0.45487 0.46161 Eigenvalues --- 0.46553 0.46749 0.47328 0.47452 0.47697 Eigenvalues --- 0.49062 0.49251 0.49728 0.50067 0.52247 Eigenvalues --- 0.52930 0.53781 0.55151 0.56485 0.61321 Eigenvalues --- 0.63346 0.66755 1.26321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.89071557D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50123111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 -0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 -0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 -0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 -0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 -0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 -0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 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-1.01163 D11 1.06832 0.00000 0.00000 0.00000 0.00000 1.06833 D12 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D13 1.94719 0.00000 0.00000 0.00001 0.00001 1.94720 D14 -2.25604 0.00000 0.00000 0.00001 0.00001 -2.25603 D15 -0.18820 0.00000 0.00000 0.00001 0.00001 -0.18819 D16 -0.02038 -0.00000 0.00000 0.00000 0.00000 -0.02038 D17 3.12989 0.00000 0.00000 -0.00000 -0.00000 3.12989 D18 -2.99384 -0.00000 0.00000 -0.00000 -0.00000 -2.99385 D19 0.15642 0.00000 0.00000 -0.00000 -0.00000 0.15641 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.12690 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D22 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D23 -3.12778 0.00000 0.00000 0.00000 0.00000 -3.12778 D24 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D25 3.13252 -0.00000 0.00000 0.00000 0.00000 3.13252 D26 0.01768 0.00000 0.00000 -0.00000 -0.00000 0.01768 D27 -3.13304 -0.00000 0.00000 0.00000 0.00000 -3.13304 D28 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13915 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0.00000 0.00000 0.00002 0.00002 0.91505 D67 -0.15531 0.00000 0.00000 0.00002 0.00002 -0.15529 D68 2.99738 0.00000 0.00000 0.00002 0.00002 2.99741 D69 -0.00735 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D70 3.12620 -0.00000 0.00000 -0.00000 -0.00000 3.12620 D71 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D73 -3.12841 0.00000 0.00000 0.00000 0.00000 -3.12841 D74 0.01975 0.00000 0.00000 0.00000 0.00000 0.01975 D75 0.00249 0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13253 0.00000 0.00000 -0.00000 -0.00000 -3.13253 D77 3.13663 -0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00259 D79 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D80 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13572 0.00000 0.00000 0.00000 0.00000 3.13572 D84 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12642 D87 3.13051 -0.00000 0.00000 -0.00000 -0.00000 3.13051 D88 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96777 -0.00000 0.00000 0.00001 0.00001 -2.96776 D90 0.17586 0.00000 0.00000 0.00001 0.00001 0.17587 D91 0.18838 0.00000 0.00000 0.00001 0.00001 0.18839 D92 -2.95118 0.00000 0.00000 0.00001 0.00001 -2.95116 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02244 0.00000 0.00000 0.00000 0.00000 0.02244 D103 0.00783 0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12118 -0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 0.00000 0.00000 0.00000 0.00000 3.12493 D112 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-8.955151D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761834 -1.632956 2.627152 2 9 0 -3.562633 -1.018283 1.751382 3 9 0 -6.953629 -0.906236 -1.480853 4 8 0 -0.769911 0.275683 -1.203511 5 7 0 -2.138911 1.986190 0.764056 6 7 0 1.556358 -1.068379 0.257614 7 7 0 -1.855357 2.696704 -0.349285 8 7 0 -3.726511 3.486170 0.631532 9 7 0 8.613704 0.927832 -1.745928 10 6 0 -1.497852 -0.216123 -0.101712 11 6 0 -0.873066 -1.582493 0.305139 12 6 0 -1.381947 0.793740 1.068159 13 6 0 -2.971754 -0.418654 -0.466329 14 6 0 -0.802282 -2.536209 -0.888778 15 6 0 0.489343 -1.405894 0.914308 16 6 0 -3.934340 -0.803519 0.467712 17 6 0 -3.417791 -0.208125 -1.772172 18 6 0 2.655951 -0.964166 1.077935 19 6 0 -5.274490 -0.974029 0.158785 20 6 0 -4.752346 -0.368048 -2.134209 21 6 0 -3.261044 2.458902 1.325324 22 6 0 2.411904 -1.233614 2.402319 23 6 0 -5.660349 -0.748609 -1.156047 24 6 0 3.943093 -0.572116 0.491574 25 6 0 -2.836229 3.584663 -0.383342 26 6 0 5.139608 -0.645056 1.221755 27 6 0 3.982964 -0.109261 -0.832934 28 6 0 6.342523 -0.258826 0.652489 29 6 0 5.180494 0.278129 -1.414051 30 6 0 6.367923 0.206305 -0.671313 31 6 0 7.605656 0.603795 -1.263588 32 1 0 -1.531029 -2.008852 1.069240 33 1 0 -0.331454 1.063770 1.198704 34 1 0 -1.765567 0.383499 2.000902 35 1 0 -0.133814 -2.135230 -1.652084 36 1 0 -1.794032 -2.674829 -1.327284 37 1 0 -0.424475 -3.511229 -0.570286 38 1 0 -0.985475 1.225328 -1.277979 39 1 0 -2.686388 0.083293 -2.517779 40 1 0 -5.988712 -1.269622 0.918560 41 1 0 -5.088792 -0.202666 -3.151964 42 1 0 -3.687150 2.036045 2.224038 43 1 0 3.095203 -1.209261 3.239877 44 1 0 -2.900689 4.328092 -1.165764 45 1 0 5.137240 -1.017480 2.241134 46 1 0 3.057516 -0.055926 -1.396236 47 1 0 7.264152 -0.319584 1.222251 48 1 0 5.204153 0.637952 -2.437734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454864 0.000000 3 F 8.771100 4.686017 0.000000 4 O 4.545671 4.266736 6.301763 0.000000 5 N 4.998367 3.468236 6.048740 2.944710 0.000000 6 N 2.562172 5.332722 8.687257 3.058254 4.820985 7 N 5.869823 4.596599 6.344604 2.787335 1.350837 8 N 7.094589 4.644461 5.845485 4.734564 2.188144 9 N 9.345230 12.817244 15.677243 9.421876 11.092289 10 C 3.815795 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105435 6.373409 2.395722 3.814246 12 C 3.593760 2.916438 6.358539 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826791 14 C 3.952732 4.110241 6.391121 2.829636 4.997052 15 C 1.749183 4.155652 7.834813 2.983049 4.293779 16 C 5.234997 1.353551 3.594936 3.737816 3.330745 17 C 6.233254 3.618393 3.615851 2.751129 3.589290 18 C 2.536736 6.255178 9.944586 4.298692 5.638602 19 C 6.554710 2.338541 2.347876 4.869174 4.354435 20 C 7.394372 4.115342 2.358425 4.140093 4.557677 21 C 5.884012 3.516149 5.730094 4.167397 1.340768 22 C 1.712529 6.013750 10.143935 5.040232 5.810419 23 C 7.505938 3.595314 1.342728 4.996780 4.854528 24 C 3.975736 7.623785 11.078838 5.079811 6.603783 25 C 7.016600 5.125605 6.190775 3.986439 2.087555 26 C 4.702764 8.726328 12.394301 6.453843 7.753050 27 C 4.966842 8.027519 10.984719 4.782817 6.664732 28 C 6.077139 9.994822 13.481764 7.370018 8.774239 29 C 6.285549 9.388447 12.191970 5.954130 7.825300 30 C 6.759510 10.294902 13.392418 7.157983 8.808774 31 C 8.184058 11.681261 14.638995 8.382207 10.048828 32 H 2.797429 2.360923 6.092891 3.311163 4.052533 33 H 3.241616 3.883416 7.410409 2.565924 2.075255 34 H 3.293332 2.292749 6.379814 3.357263 2.058590 35 H 4.400718 4.958624 6.931784 2.533444 5.181144 36 H 4.822397 3.917943 5.456459 3.125647 5.120327 37 H 3.893437 4.631734 7.088369 3.854997 5.911124 38 H 5.145184 4.566461 6.340631 0.976647 2.465610 39 H 6.426979 4.495221 4.501526 2.331779 3.832908 40 H 6.972888 2.577329 2.611570 5.841835 5.044319 41 H 8.347079 5.199730 2.601008 4.762144 5.369180 42 H 5.780790 3.093191 5.749185 4.832934 2.128633 43 H 2.449400 6.824872 11.106582 6.073539 6.613362 44 H 7.958290 6.126307 6.627503 4.578609 3.128740 45 H 4.435313 8.713648 12.651272 6.959331 8.009131 46 H 4.893345 7.393240 10.047548 3.846597 5.986648 47 H 6.780769 10.862202 14.484345 8.413373 9.692478 48 H 7.109451 9.856387 12.292755 6.110973 8.123411 6 7 8 9 10 6 N 0.000000 7 N 5.117028 0.000000 8 N 6.985158 2.255322 0.000000 9 N 7.602971 10.708911 12.824910 0.000000 10 C 3.191183 2.945109 4.383098 10.308038 0.000000 11 C 2.483681 4.438997 5.825807 10.025338 1.556551 12 C 3.571849 2.419615 3.596777 10.385091 1.549792 13 C 4.631418 3.311419 4.125846 11.733424 1.531781 14 C 3.005316 5.365016 6.865239 10.069513 2.546780 15 C 1.297569 4.891380 6.464185 8.861624 2.529189 16 C 5.501096 4.152253 4.297843 12.858895 2.570166 17 C 5.440793 3.592191 4.418248 12.085030 2.544930 18 C 1.375824 5.982544 7.793625 6.859204 4.382375 19 C 6.832214 5.042111 4.744798 14.146623 3.860735 20 C 6.783143 4.579432 4.853520 13.434335 3.840034 21 C 6.065400 2.199277 1.324117 12.360680 3.507284 22 C 2.314956 6.420922 7.943059 7.768019 4.753068 23 C 7.360812 5.196057 4.986835 14.384263 4.326841 24 C 2.448983 6.709266 8.678254 5.391741 5.484760 25 C 6.430898 1.323533 1.353615 11.832851 4.039374 26 C 3.734762 7.909808 9.799156 4.832232 6.781697 27 C 2.828007 6.495641 8.631790 4.832481 5.530411 28 C 4.870183 8.771770 10.742946 3.509819 7.876682 29 C 4.212115 7.515746 9.685592 3.509870 6.823989 30 C 5.063485 8.598146 10.693574 2.592091 7.897677 31 C 6.457881 9.732779 11.845572 1.163535 9.213906 32 H 3.327940 4.925409 5.933548 10.930000 2.141519 33 H 2.999257 2.717540 4.209052 9.418343 2.165570 34 H 4.022709 3.298842 3.917530 11.048272 2.202771 35 H 2.764380 5.292313 7.051419 9.268777 2.819082 36 H 4.039517 5.460184 6.747544 11.021588 2.763148 37 H 3.252174 6.374535 7.830160 10.137854 3.497059 38 H 3.752340 1.945280 4.033723 9.615181 1.929745 39 H 5.199043 3.496125 4.751798 11.357864 2.709178 40 H 7.576637 5.867179 5.274229 15.005294 4.724261 41 H 7.518823 5.168796 5.456937 13.820758 4.711589 42 H 6.403019 3.227062 2.154179 12.973041 3.908248 43 H 3.358837 7.255804 8.682530 7.738170 5.766168 44 H 7.142351 2.102566 2.149672 12.019967 4.873403 45 H 4.093856 8.330778 10.071731 5.636196 7.082058 46 H 2.452296 5.727949 7.917153 5.653432 4.738441 47 H 5.836962 9.733097 11.645917 3.491050 8.862070 48 H 4.845914 7.644395 9.863545 3.491083 7.148658 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520749 2.520325 0.000000 14 C 1.529712 3.905659 3.060900 0.000000 15 C 1.502808 2.892021 3.854866 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827801 4.486789 17 C 3.560862 3.635365 1.395886 3.611266 4.890554 18 C 3.665174 4.403970 5.861177 4.277692 2.217225 19 C 4.445692 4.370795 2.449857 4.851642 5.829158 20 C 4.740687 4.792129 2.440265 4.674936 6.151901 21 C 4.803758 2.523867 3.402064 5.991568 5.401017 22 C 3.912916 4.503716 6.154436 4.781116 2.437232 23 C 5.074299 5.062673 2.795197 5.183412 6.522048 24 C 4.924530 5.527573 6.982566 5.318046 3.578027 25 C 5.570235 3.465695 4.006470 6.469735 6.135877 26 C 6.153959 6.680150 8.288249 6.583074 4.722114 27 C 5.200639 5.762972 6.971243 5.365797 4.115763 28 C 7.344213 7.806928 9.382593 7.655731 5.970262 29 C 6.562249 7.035116 8.236676 6.632498 5.501281 30 C 7.522311 7.964379 9.362807 7.679877 6.298498 31 C 8.895475 9.287095 10.656576 8.982958 7.708696 32 H 1.094783 2.806554 2.638634 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187972 2.617983 34 H 2.745414 1.088793 2.861042 4.219343 3.076887 35 H 2.163962 4.187651 3.522294 1.090995 2.739821 36 H 2.169374 4.235438 2.686745 1.093193 3.442199 37 H 2.165092 4.704680 4.007925 1.093087 2.733408 38 H 3.225331 2.418228 2.703102 3.786053 3.728879 39 H 3.745911 3.881398 2.131157 3.614594 4.907358 40 H 5.161784 5.049963 3.426966 5.636467 6.479490 41 H 5.623863 5.704644 3.426534 5.379740 7.006990 42 H 4.969413 2.862401 3.711524 6.238396 5.568252 43 H 4.949662 5.364070 7.153251 5.830693 3.498206 44 H 6.419488 4.448442 4.798527 7.183221 6.978368 45 H 6.339645 6.867037 8.569991 6.883372 4.849153 46 H 4.546928 5.148204 6.111333 4.615990 3.708981 47 H 8.285550 8.718846 10.374724 8.627701 6.868256 48 H 7.027540 7.462726 8.476339 6.967915 6.135384 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620431 6.751670 0.000000 19 C 1.385825 2.786133 7.983534 0.000000 20 C 2.762021 1.392007 8.096671 2.428512 0.000000 21 C 3.439799 4.090488 6.840279 4.147264 4.709990 22 C 6.648496 7.243159 1.373373 8.011334 8.523836 23 C 2.370383 2.387635 8.613825 1.388700 1.387839 24 C 7.880867 7.709711 1.467739 9.232340 9.085540 25 C 4.602855 4.080724 7.279507 5.198143 4.728738 26 C 9.106603 9.076540 2.508200 10.473374 10.449401 27 C 8.053408 7.460772 2.478558 9.350496 8.835493 28 C 10.292946 10.057101 3.777476 11.649474 11.440006 29 C 9.369695 8.619467 3.758539 10.646521 9.979854 30 C 10.414112 9.856157 4.267154 11.731497 11.230775 31 C 11.753698 11.065001 5.695683 13.054149 12.426691 32 H 2.755098 3.856956 4.315350 3.989145 4.830239 33 H 4.123337 4.468703 3.612713 5.446803 5.718628 34 H 2.909168 4.161244 4.713586 4.189130 5.156046 35 H 4.550932 3.809548 4.075191 5.572628 4.968522 36 H 3.362251 2.986494 5.339831 4.149061 3.837185 37 H 4.552833 4.616813 4.323562 5.521917 5.572783 38 H 3.982394 2.866213 4.858415 5.029624 4.178671 39 H 3.355141 1.084345 6.524332 3.870426 2.149190 40 H 2.154289 3.869942 8.651526 1.083857 3.414797 41 H 3.846536 2.167049 8.857368 3.404489 1.084607 42 H 3.347970 4.591138 7.109835 3.980636 5.090051 43 H 7.567298 8.279010 2.219687 8.921896 9.548428 44 H 5.483621 4.605691 7.994901 5.958343 5.140063 45 H 9.245776 9.484210 2.740925 10.618012 10.833711 46 H 7.274561 6.487996 2.666022 8.525451 7.850858 47 H 11.234311 11.094273 4.655301 12.600666 12.476554 48 H 9.696985 8.688886 4.628180 10.915235 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853972 0.000000 23 C 4.711900 8.835071 0.000000 24 C 7.860139 2.536348 9.745353 0.000000 25 C 2.089819 7.649745 5.229720 8.000218 0.000000 26 C 8.956351 3.029934 11.059102 1.403614 9.169560 27 C 7.983056 3.768191 9.669884 1.403619 7.768436 28 C 10.003362 4.411562 12.148236 2.425141 10.004741 29 C 9.138901 4.951276 10.892412 2.426002 8.732890 30 C 10.088496 5.212548 12.075850 2.799651 9.808804 31 C 11.323826 6.617401 13.335196 4.228206 10.894648 32 H 4.797849 4.233771 4.857098 5.688930 5.924605 33 H 3.247295 3.775272 6.101369 4.631188 3.889944 34 H 2.645780 4.497495 5.139778 5.981644 4.132600 35 H 6.304806 4.871527 5.719385 4.864130 6.452126 36 H 5.961850 5.803184 4.322968 6.375285 6.415485 37 H 6.876186 4.697761 5.948913 5.370436 7.496879 38 H 3.671118 5.579711 5.075997 5.536506 3.129238 39 H 4.554469 7.206538 3.375029 7.309978 4.103396 40 H 4.637621 8.530721 2.164087 9.965419 5.932721 41 H 5.520029 9.390067 2.146722 9.746117 5.204150 42 H 1.080769 6.922494 4.803414 8.247699 3.149717 43 H 7.584379 1.081201 9.807959 2.945852 8.443418 44 H 3.135163 8.478646 5.778296 8.578820 1.081215 45 H 9.135377 2.738640 11.322591 2.164555 9.573077 46 H 7.324987 4.028992 8.748638 2.148144 7.001147 47 H 10.886246 5.076644 13.148502 3.409853 10.947089 48 H 9.441188 5.892837 11.027361 3.411068 8.806326 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430889 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717231 2.451728 2.451552 1.428556 32 H 6.810331 6.134398 8.076453 7.512760 8.386292 33 H 5.731765 4.910983 6.825655 6.150227 7.008127 34 H 7.024702 6.427990 8.244509 7.740851 8.563048 35 H 6.187774 4.660839 7.125650 5.841475 6.979776 36 H 7.661132 6.340364 8.715510 7.574399 8.680365 37 H 6.510405 5.573858 7.606942 6.818127 7.743832 38 H 6.874856 5.163775 7.721980 6.239781 7.448416 39 H 8.704069 6.881572 9.575431 7.946321 9.241489 40 H 11.149956 10.190608 12.375454 11.514677 12.545616 41 H 11.133072 9.363941 12.047904 10.426397 11.729331 42 H 9.279253 8.531006 10.408196 9.744797 10.622405 43 H 2.927582 4.311138 4.259459 5.312233 5.292629 44 H 9.750837 8.196680 10.477730 9.042642 10.155825 45 H 1.085283 3.406921 2.133554 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413061 2.159947 48 H 3.878419 2.150584 3.413148 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.322990 3.301023 0.000000 34 H 9.925988 2.578051 1.778475 0.000000 35 H 8.219038 3.061664 4.289482 4.727676 0.000000 36 H 9.955279 2.501205 4.743088 4.520067 1.775665 37 H 9.049701 2.483877 4.905976 4.855764 1.774301 38 H 8.613596 4.033235 2.566672 3.473943 3.486923 39 H 10.381237 4.310293 4.507693 4.621310 3.490975 40 H 13.895262 4.521073 6.125992 4.662534 6.452699 41 H 12.859446 5.808489 6.569965 6.159500 5.525961 42 H 11.905559 4.726902 3.641061 2.544244 6.711933 43 H 6.626655 5.172334 4.590755 5.262987 5.934245 44 H 11.147342 6.857702 4.779904 5.184215 7.047456 45 H 4.583086 6.842659 5.943473 7.047638 6.647595 46 H 4.597652 5.563024 4.412771 5.915722 3.817532 47 H 2.673696 8.957246 7.720586 9.090459 8.141761 48 H 2.673387 8.041587 6.636863 8.266997 6.066439 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983394 4.821880 0.000000 39 H 3.133818 4.672213 2.394672 0.000000 40 H 4.961226 6.180793 6.006825 4.954205 0.000000 41 H 4.505162 6.274353 4.731617 2.501102 4.303187 42 H 6.195815 7.016092 4.496714 5.224901 4.234252 43 H 6.849196 5.674905 6.556690 8.261241 9.376016 44 H 7.091663 8.242644 3.647984 4.460065 6.724187 45 H 7.970129 6.712343 7.409587 9.223238 11.207123 46 H 5.513704 4.974492 4.242802 5.854030 9.416240 47 H 9.700413 8.515561 8.757525 10.637828 13.290343 48 H 7.821907 7.237715 6.324677 7.910417 11.839923 41 42 43 44 45 41 H 0.000000 42 H 5.989810 0.000000 43 H 10.432960 7.587111 0.000000 44 H 5.409303 4.166865 9.274841 0.000000 45 H 11.589701 9.337782 2.281268 10.236719 0.000000 46 H 8.334653 7.935568 4.777567 7.400874 4.298872 47 H 13.105062 11.246492 4.716193 11.429239 2.459458 48 H 10.351883 10.136176 6.332072 8.995750 4.963541 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484802 4.307664 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0628047 0.0601882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1780756090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1238167296 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3346 2941. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001317 -0.000001721 -0.000001320 2 9 0.000000810 -0.000001221 0.000001053 3 9 -0.000000800 0.000000861 0.000002631 4 8 -0.000000441 0.000000749 0.000000615 5 7 0.000000023 -0.000000373 0.000002527 6 7 -0.000000001 -0.000000190 -0.000001407 7 7 -0.000000158 0.000000199 0.000002775 8 7 0.000000192 -0.000000610 0.000004251 9 7 -0.000000978 0.000001136 -0.000003333 10 6 -0.000000265 0.000000046 0.000000615 11 6 0.000000171 -0.000000313 -0.000000776 12 6 0.000000597 -0.000000743 0.000001196 13 6 -0.000000311 0.000000241 0.000001040 14 6 -0.000000424 0.000000581 -0.000001215 15 6 0.000000634 -0.000000501 -0.000001174 16 6 0.000000347 -0.000000304 0.000001168 17 6 -0.000000634 0.000001120 0.000001704 18 6 0.000000334 -0.000000766 -0.000001855 19 6 0.000000068 -0.000000200 0.000001872 20 6 -0.000000998 0.000001353 0.000001947 21 6 0.000000808 -0.000001122 0.000003079 22 6 0.000001061 -0.000001576 -0.000001776 23 6 -0.000000396 0.000000677 0.000002325 24 6 0.000000291 -0.000000287 -0.000002162 25 6 -0.000000088 0.000000315 0.000003465 26 6 0.000000850 -0.000000696 -0.000002756 27 6 -0.000000328 0.000000639 -0.000002120 28 6 0.000000245 -0.000000276 -0.000003397 29 6 -0.000000365 0.000000951 -0.000002079 30 6 -0.000000340 0.000000466 -0.000002799 31 6 -0.000000644 0.000000910 -0.000003086 32 1 0.000000574 -0.000000739 -0.000000534 33 1 0.000000573 -0.000000817 0.000000893 34 1 0.000000932 -0.000001325 0.000001070 35 1 -0.000000741 0.000001078 -0.000001307 36 1 -0.000000558 0.000000830 -0.000000889 37 1 -0.000000215 0.000000340 -0.000002106 38 1 -0.000000630 0.000000823 0.000001262 39 1 -0.000001220 0.000001617 0.000001336 40 1 0.000000460 -0.000000692 0.000002005 41 1 -0.000001472 0.000002012 0.000002249 42 1 0.000001057 -0.000001449 0.000002995 43 1 0.000001549 -0.000002126 -0.000002206 44 1 -0.000000625 0.000000776 0.000004223 45 1 0.000001061 -0.000001448 -0.000003007 46 1 -0.000000690 0.000000922 -0.000001465 47 1 0.000000542 -0.000000753 -0.000003555 48 1 -0.000001177 0.000001610 -0.000001970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004251 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000068 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 59 DE= 1.46D-11 DEPred=-8.96D-12 R=-1.62D+00 Trust test=-1.62D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00129 0.00201 0.00344 0.00365 0.00657 Eigenvalues --- 0.00691 0.01027 0.01268 0.01464 0.01538 Eigenvalues --- 0.01820 0.01904 0.01927 0.02051 0.02062 Eigenvalues --- 0.02123 0.02130 0.02162 0.02171 0.02178 Eigenvalues --- 0.02183 0.02197 0.02207 0.02219 0.02224 Eigenvalues --- 0.02244 0.02253 0.02263 0.02269 0.02467 Eigenvalues --- 0.02484 0.02512 0.02770 0.03243 0.04076 Eigenvalues --- 0.04904 0.05198 0.05425 0.05626 0.05656 Eigenvalues --- 0.05682 0.05932 0.06267 0.06712 0.06875 Eigenvalues --- 0.07901 0.08533 0.08687 0.09184 0.12712 Eigenvalues --- 0.14561 0.15064 0.15644 0.15964 0.15998 Eigenvalues --- 0.16000 0.16006 0.16006 0.16011 0.16026 Eigenvalues --- 0.16063 0.16114 0.16250 0.16339 0.17279 Eigenvalues --- 0.17869 0.20035 0.20675 0.21836 0.22063 Eigenvalues --- 0.22577 0.22765 0.23263 0.23988 0.24223 Eigenvalues --- 0.24595 0.24724 0.24970 0.25010 0.25175 Eigenvalues --- 0.25347 0.25785 0.25906 0.26474 0.27400 Eigenvalues --- 0.28005 0.28720 0.30631 0.31974 0.32231 Eigenvalues --- 0.32994 0.33698 0.34250 0.34452 0.34463 Eigenvalues --- 0.34593 0.34686 0.34878 0.35316 0.35342 Eigenvalues --- 0.35363 0.35434 0.35480 0.35553 0.35593 Eigenvalues --- 0.35726 0.35923 0.35977 0.36200 0.36323 Eigenvalues --- 0.37251 0.41148 0.41823 0.42377 0.42971 Eigenvalues --- 0.43273 0.44706 0.45165 0.45740 0.46197 Eigenvalues --- 0.46563 0.46854 0.47410 0.47546 0.47736 Eigenvalues --- 0.49309 0.49419 0.49739 0.50219 0.52249 Eigenvalues --- 0.53229 0.53864 0.55868 0.56557 0.61301 Eigenvalues --- 0.63443 0.67212 1.26640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-6.58453059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32866 0.67134 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 -0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 -0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 0.00000 2.04982 R47 2.65198 -0.00000 -0.00000 0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 -0.00000 0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 -0.00000 0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 -0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 0.00000 -0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 -0.00000 0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 0.00000 1.79110 A8 1.79065 0.00000 -0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90092 0.00000 -0.00000 0.00000 -0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 -0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 0.00000 -0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 0.00000 -0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 -0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 -0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 -0.00000 0.00000 -0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 0.00000 0.00000 -0.00000 0.00000 1.89988 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 -0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 0.00000 1.92332 A31 1.92853 0.00000 0.00000 -0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 -0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 -0.00000 0.00000 -0.00000 1.89644 A35 1.89371 -0.00000 -0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 0.00000 2.12105 A38 2.17841 -0.00000 -0.00000 0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 -0.00000 0.00000 -0.00000 2.04592 A41 2.15533 0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 -0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 -0.00000 0.00000 2.05811 A44 2.09291 -0.00000 -0.00000 0.00000 -0.00000 2.09291 A45 2.00214 0.00000 -0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 -0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 -0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 -0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 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-0.00000 -3.13838 D115 3.13886 0.00000 0.00000 -0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 -0.00000 -0.00000 0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.585186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761836 -1.632937 2.627155 2 9 0 -3.562638 -1.018296 1.751375 3 9 0 -6.953622 -0.906245 -1.480872 4 8 0 -0.769910 0.275699 -1.203499 5 7 0 -2.138926 1.986191 0.764070 6 7 0 1.556361 -1.068373 0.257615 7 7 0 -1.855371 2.696711 -0.349266 8 7 0 -3.726535 3.486161 0.631547 9 7 0 8.613714 0.927794 -1.745945 10 6 0 -1.497853 -0.216116 -0.101706 11 6 0 -0.873062 -1.582485 0.305140 12 6 0 -1.381958 0.793742 1.068171 13 6 0 -2.971753 -0.418651 -0.466330 14 6 0 -0.802276 -2.536197 -0.888779 15 6 0 0.489346 -1.405884 0.914309 16 6 0 -3.934341 -0.803525 0.467705 17 6 0 -3.417786 -0.208115 -1.772173 18 6 0 2.655954 -0.964158 1.077935 19 6 0 -5.274488 -0.974040 0.158772 20 6 0 -4.752339 -0.368042 -2.134217 21 6 0 -3.261064 2.458893 1.325336 22 6 0 2.411907 -1.233598 2.402321 23 6 0 -5.660344 -0.748613 -1.156061 24 6 0 3.943097 -0.572115 0.491572 25 6 0 -2.836248 3.584665 -0.383323 26 6 0 5.139610 -0.645035 1.221759 27 6 0 3.982973 -0.109289 -0.832946 28 6 0 6.342526 -0.258815 0.652490 29 6 0 5.180505 0.278091 -1.414067 30 6 0 6.367930 0.206286 -0.671322 31 6 0 7.605665 0.603766 -1.263601 32 1 0 -1.531024 -2.008849 1.069240 33 1 0 -0.331466 1.063777 1.198721 34 1 0 -1.765580 0.383495 2.000909 35 1 0 -0.133811 -2.135212 -1.652086 36 1 0 -1.794026 -2.674821 -1.327285 37 1 0 -0.424463 -3.511216 -0.570292 38 1 0 -0.985478 1.225343 -1.277964 39 1 0 -2.686382 0.083311 -2.517775 40 1 0 -5.988712 -1.269641 0.918542 41 1 0 -5.088782 -0.202655 -3.151972 42 1 0 -3.687173 2.036028 2.224045 43 1 0 3.095205 -1.209243 3.239880 44 1 0 -2.900709 4.328098 -1.165741 45 1 0 5.137239 -1.017436 2.241147 46 1 0 3.057527 -0.055969 -1.396253 47 1 0 7.264153 -0.319558 1.222258 48 1 0 5.204167 0.637891 -2.437758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454868 0.000000 3 F 8.771104 4.686017 0.000000 4 O 4.545663 4.266736 6.301764 0.000000 5 N 4.998359 3.468237 6.048739 2.944710 0.000000 6 N 2.562172 5.332728 8.687258 3.058255 4.820997 7 N 5.869813 4.596600 6.344603 2.787336 1.350837 8 N 7.094581 4.644461 5.845480 4.734564 2.188144 9 N 9.345231 12.817257 15.677242 9.421883 11.092325 10 C 3.815790 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395722 3.814246 12 C 3.593752 2.916439 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826791 14 C 3.952736 4.110235 6.391117 2.829638 4.997052 15 C 1.749184 4.155656 7.834814 2.983046 4.293781 16 C 5.235000 1.353551 3.594936 3.737816 3.330745 17 C 6.233253 3.618393 3.615851 2.751130 3.589288 18 C 2.536736 6.255185 9.944587 4.298690 5.638612 19 C 6.554713 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557675 21 C 5.884006 3.516149 5.730091 4.167396 1.340768 22 C 1.712529 6.013757 10.143938 5.040225 5.810420 23 C 7.505940 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623795 11.078839 5.079812 6.603802 25 C 7.016591 5.125605 6.190772 3.986439 2.087555 26 C 4.702764 8.726336 12.394301 6.453840 7.753059 27 C 4.966843 8.027532 10.984720 4.782826 6.664769 28 C 6.077139 9.994831 13.481764 7.370017 8.774254 29 C 6.285550 9.388460 12.191971 5.954140 7.825341 30 C 6.759511 10.294914 13.392418 7.157988 8.808804 31 C 8.184059 11.681274 14.638995 8.382213 10.048861 32 H 2.797430 2.360922 6.092896 3.311163 4.052532 33 H 3.241604 3.883417 7.410409 2.565924 2.075255 34 H 3.293328 2.292750 6.379813 3.357263 2.058590 35 H 4.400723 4.958618 6.931774 2.533445 5.181144 36 H 4.822401 3.917934 5.456453 3.125653 5.120327 37 H 3.893444 4.631730 7.088367 3.854998 5.911124 38 H 5.145175 4.566462 6.340630 0.976647 2.465611 39 H 6.426976 4.495221 4.501525 2.331780 3.832906 40 H 6.972893 2.577328 2.611570 5.841835 5.044319 41 H 8.347079 5.199730 2.601008 4.762145 5.369178 42 H 5.780785 3.093190 5.749181 4.832933 2.128633 43 H 2.449400 6.824879 11.106585 6.073531 6.613362 44 H 7.958280 6.126308 6.627500 4.578610 3.128740 45 H 4.435313 8.713653 12.651274 6.959325 8.009127 46 H 4.893346 7.393255 10.047549 3.846613 5.986697 47 H 6.780769 10.862210 14.484345 8.413370 9.692487 48 H 7.109452 9.856402 12.292755 6.110988 8.123462 6 7 8 9 10 6 N 0.000000 7 N 5.117039 0.000000 8 N 6.985170 2.255322 0.000000 9 N 7.602971 10.708947 12.824955 0.000000 10 C 3.191188 2.945109 4.383097 10.308048 0.000000 11 C 2.483681 4.438998 5.825807 10.025337 1.556551 12 C 3.571862 2.419616 3.596777 10.385119 1.549792 13 C 4.631421 3.311419 4.125844 11.733430 1.531781 14 C 3.005311 5.365017 6.865237 10.069501 2.546780 15 C 1.297568 4.891381 6.464187 8.861624 2.529189 16 C 5.501099 4.152254 4.297841 12.858903 2.570165 17 C 5.440793 3.592189 4.418244 12.085031 2.544930 18 C 1.375824 5.982552 7.793636 6.859205 4.382378 19 C 6.832216 5.042111 4.744795 14.146629 3.860735 20 C 6.783142 4.579430 4.853514 13.434334 3.840033 21 C 6.065412 2.199277 1.324117 12.360720 3.507283 22 C 2.314956 6.420920 7.943062 7.768020 4.753066 23 C 7.360813 5.196056 4.986830 14.384264 4.326840 24 C 2.448983 6.709282 8.678275 5.391741 5.484766 25 C 6.430908 1.323533 1.353615 11.832892 4.039374 26 C 3.734763 7.909813 9.799166 4.832232 6.781699 27 C 2.828005 6.495679 8.631831 4.832481 5.530423 28 C 4.870183 8.771783 10.742964 3.509819 7.876686 29 C 4.212114 7.515788 9.685639 3.509870 6.824001 30 C 5.063485 8.598176 10.693609 2.592091 7.897685 31 C 6.457880 9.732812 11.845612 1.163535 9.213916 32 H 3.327940 4.925409 5.933547 10.929998 2.141520 33 H 2.999273 2.717541 4.209053 9.418376 2.165570 34 H 4.022722 3.298842 3.917529 11.048300 2.202771 35 H 2.764377 5.292314 7.051416 9.268765 2.819081 36 H 4.039514 5.460187 6.747541 11.021577 2.763149 37 H 3.252165 6.374536 7.830158 10.137831 3.497059 38 H 3.752344 1.945282 4.033723 9.615198 1.929745 39 H 5.199042 3.496123 4.751793 11.357863 2.709179 40 H 7.576640 5.867180 5.274227 15.005302 4.724261 41 H 7.518821 5.168794 5.456931 13.820753 4.711589 42 H 6.403031 3.227062 2.154179 12.973081 3.908247 43 H 3.358837 7.255801 8.682531 7.738173 5.766167 44 H 7.142361 2.102566 2.149672 12.020011 4.873403 45 H 4.093859 8.330770 10.071727 5.636195 7.082057 46 H 2.452293 5.728001 7.917206 5.653432 4.738458 47 H 5.836963 9.733102 11.645928 3.491050 8.862072 48 H 4.845912 7.644450 9.863605 3.491083 7.148674 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905659 3.060898 0.000000 15 C 1.502808 2.892024 3.854867 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827796 4.486791 17 C 3.560862 3.635364 1.395886 3.611265 4.890554 18 C 3.665174 4.403980 5.861179 4.277690 2.217225 19 C 4.445692 4.370795 2.449857 4.851637 5.829160 20 C 4.740688 4.792128 2.440265 4.674933 6.151901 21 C 4.803758 2.523866 3.402062 5.991566 5.401020 22 C 3.912916 4.503717 6.154436 4.781117 2.437232 23 C 5.074300 5.062672 2.795197 5.183408 6.522049 24 C 4.924530 5.527589 6.982570 5.318041 3.578027 25 C 5.570235 3.465695 4.006468 6.469735 6.135878 26 C 6.153960 6.680158 8.288251 6.583075 4.722115 27 C 5.200638 5.763003 6.971250 5.365782 4.115762 28 C 7.344213 7.806941 9.382596 7.655729 5.970263 29 C 6.562247 7.035149 8.236684 6.632482 5.501280 30 C 7.522310 7.964403 9.362812 7.679867 6.298498 31 C 8.895474 9.287121 10.656582 8.982947 7.708695 32 H 1.094783 2.806552 2.638637 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187975 2.617985 34 H 2.745414 1.088793 2.861042 4.219343 3.076892 35 H 2.163962 4.187653 3.522288 1.090995 2.739822 36 H 2.169374 4.235438 2.686743 1.093193 3.442199 37 H 2.165092 4.704681 4.007924 1.093087 2.733407 38 H 3.225331 2.418228 2.703101 3.786055 3.728877 39 H 3.745912 3.881397 2.131157 3.614596 4.907357 40 H 5.161784 5.049963 3.426966 5.636461 6.479492 41 H 5.623864 5.704643 3.426534 5.379738 7.006990 42 H 4.969412 2.862400 3.711522 6.238393 5.568256 43 H 4.949662 5.364071 7.153251 5.830694 3.498206 44 H 6.419489 4.448443 4.798525 7.183221 6.978369 45 H 6.339648 6.867035 8.569990 6.883380 4.849155 46 H 4.546925 5.148244 6.111343 4.615966 3.708979 47 H 8.285551 8.718854 10.374725 8.627702 6.868256 48 H 7.027537 7.462766 8.476348 6.967893 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620436 6.751669 0.000000 19 C 1.385825 2.786133 7.983538 0.000000 20 C 2.762021 1.392007 8.096671 2.428512 0.000000 21 C 3.439797 4.090484 6.840292 4.147262 4.709985 22 C 6.648500 7.243157 1.373373 8.011339 8.523835 23 C 2.370383 2.387635 8.613827 1.388700 1.387839 24 C 7.880872 7.709711 1.467739 9.232345 9.085539 25 C 4.602855 4.080720 7.279515 5.198142 4.728734 26 C 9.106607 9.076538 2.508200 10.473377 10.449399 27 C 8.053417 7.460774 2.478558 9.350503 8.835493 28 C 10.292951 10.057100 3.777476 11.649478 11.440004 29 C 9.369705 8.619469 3.758539 10.646527 9.979854 30 C 10.414120 9.856158 4.267154 11.731502 11.230774 31 C 11.753706 11.065002 5.695684 13.054155 12.426690 32 H 2.755100 3.856960 4.315350 3.989148 4.830243 33 H 4.123337 4.468702 3.612726 5.446803 5.718627 34 H 2.909168 4.161243 4.713599 4.189130 5.156045 35 H 4.550925 3.809542 4.075190 5.572619 4.968514 36 H 3.362243 2.986496 5.339829 4.149052 3.837184 37 H 4.552830 4.616814 4.323555 5.521914 5.572783 38 H 3.982394 2.866212 4.858416 5.029623 4.178670 39 H 3.355141 1.084345 6.524330 3.870426 2.149190 40 H 2.154289 3.869942 8.651531 1.083857 3.414797 41 H 3.846536 2.167049 8.857366 3.404489 1.084607 42 H 3.347968 4.591134 7.109848 3.980633 5.090047 43 H 7.567303 8.279008 2.219687 8.921901 9.548428 44 H 5.483621 4.605688 7.994908 5.958342 5.140059 45 H 9.245778 9.484208 2.740926 10.618015 10.833710 46 H 7.274572 6.488000 2.666022 8.525458 7.850859 47 H 11.234315 11.094271 4.655301 12.600669 12.476551 48 H 9.696995 8.688890 4.628180 10.915242 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853975 0.000000 23 C 4.711896 8.835073 0.000000 24 C 7.860160 2.536349 9.745354 0.000000 25 C 2.089819 7.649744 5.229717 8.000236 0.000000 26 C 8.956362 3.029933 11.059103 1.403614 9.169567 27 C 7.983096 3.768192 9.669887 1.403619 7.768477 28 C 10.003380 4.411562 12.148236 2.425141 10.004755 29 C 9.138945 4.951278 10.892414 2.426002 8.732937 30 C 10.088529 5.212549 12.075851 2.799651 9.808837 31 C 11.323864 6.617402 13.335197 4.228206 10.894686 32 H 4.797847 4.233772 4.857102 5.688929 5.924605 33 H 3.247295 3.775271 6.101368 4.631209 3.889945 34 H 2.645779 4.497501 5.139778 5.981663 4.132600 35 H 6.304803 4.871529 5.719376 4.864126 6.452125 36 H 5.961846 5.803185 4.322963 6.375280 6.415485 37 H 6.876184 4.697762 5.948911 5.370424 7.496879 38 H 3.671118 5.579705 5.075996 5.536512 3.129238 39 H 4.554465 7.206534 3.375029 7.309976 4.103392 40 H 4.637619 8.530727 2.164087 9.965425 5.932721 41 H 5.520024 9.390065 2.146722 9.746115 5.204144 42 H 1.080769 6.922500 4.803410 8.247721 3.149717 43 H 7.584382 1.081201 9.807962 2.945853 8.443416 44 H 3.135163 8.478644 5.778293 8.578838 1.081215 45 H 9.135375 2.738639 11.322592 2.164555 9.573070 46 H 7.325037 4.028995 8.748641 2.148144 7.001202 47 H 10.886258 5.076644 13.148502 3.409853 10.947097 48 H 9.441243 5.892839 11.027363 3.411068 8.806387 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430889 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717231 2.451728 2.451552 1.428556 32 H 6.810331 6.134396 8.076453 7.512758 8.386290 33 H 5.731774 4.911023 6.825671 6.150267 7.008157 34 H 7.024713 6.428020 8.244524 7.740883 8.563073 35 H 6.187776 4.660823 7.125649 5.841459 6.979767 36 H 7.661133 6.340351 8.715508 7.574385 8.680357 37 H 6.510403 5.573831 7.606935 6.818099 7.743813 38 H 6.874855 5.163796 7.721983 6.239804 7.448429 39 H 8.704065 6.881572 9.575427 7.946321 9.241487 40 H 11.149961 10.190616 12.375459 11.514684 12.545623 41 H 11.133068 9.363938 12.047899 10.426393 11.729327 42 H 9.279266 8.531045 10.408215 9.744840 10.622439 43 H 2.927581 4.311142 4.259459 5.312237 5.292632 44 H 9.750843 8.196721 10.477744 9.042689 10.155858 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413148 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323022 3.301020 0.000000 34 H 9.926015 2.578048 1.778475 0.000000 35 H 8.219027 3.061664 4.289487 4.727676 0.000000 36 H 9.955269 2.501204 4.743090 4.520064 1.775665 37 H 9.049680 2.483878 4.905978 4.855764 1.774301 38 H 8.613611 4.033235 2.566673 3.473943 3.486923 39 H 10.381235 4.310297 4.507692 4.621309 3.490971 40 H 13.895269 4.521075 6.125992 4.662534 6.452690 41 H 12.859441 5.808494 6.569964 6.159499 5.525954 42 H 11.905597 4.726900 3.641062 2.544243 6.711931 43 H 6.626657 5.172334 4.590754 5.262993 5.934247 44 H 11.147382 6.857701 4.779904 5.184215 7.047455 45 H 4.583086 6.842661 5.943470 7.047641 6.647605 46 H 4.597652 5.563021 4.412822 5.915759 3.817505 47 H 2.673696 8.957246 7.720595 9.090471 8.141764 48 H 2.673388 8.041584 6.636911 8.267035 6.066415 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983398 4.821880 0.000000 39 H 3.133825 4.672215 2.394670 0.000000 40 H 4.961216 6.180789 6.006825 4.954205 0.000000 41 H 4.505164 6.274353 4.731615 2.501101 4.303187 42 H 6.195809 7.016090 4.496714 5.224897 4.234250 43 H 6.849196 5.674906 6.556683 8.261237 9.376023 44 H 7.091665 8.242645 3.647985 4.460061 6.724187 45 H 7.970136 6.712352 7.409579 9.223233 11.207127 46 H 5.513684 4.974455 4.242834 5.854033 9.416248 47 H 9.700414 8.515558 8.757524 10.637823 13.290347 48 H 7.821887 7.237679 6.324707 7.910418 11.839932 41 42 43 44 45 41 H 0.000000 42 H 5.989805 0.000000 43 H 10.432958 7.587117 0.000000 44 H 5.409297 4.166864 9.274838 0.000000 45 H 11.589698 9.337783 2.281263 10.236710 0.000000 46 H 8.334651 7.935615 4.777571 7.400929 4.298872 47 H 13.105058 11.246506 4.716192 11.429246 2.459457 48 H 10.351880 10.136228 6.332077 8.995814 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307664 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1776135867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1233547073 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 596. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001274 -0.000001734 -0.000001387 2 9 0.000000840 -0.000001213 0.000001067 3 9 -0.000000675 0.000000882 0.000002679 4 8 -0.000000525 0.000000769 0.000000578 5 7 0.000000272 -0.000000503 0.000002391 6 7 0.000000059 -0.000000182 -0.000001421 7 7 -0.000000180 0.000000236 0.000002647 8 7 0.000000244 -0.000000526 0.000004154 9 7 -0.000000789 0.000001223 -0.000003410 10 6 -0.000000072 0.000000051 0.000000586 11 6 0.000000186 -0.000000284 -0.000000641 12 6 0.000000526 -0.000000764 0.000001210 13 6 -0.000000202 0.000000259 0.000001128 14 6 -0.000000389 0.000000584 -0.000001248 15 6 0.000000500 -0.000000566 -0.000001149 16 6 0.000000231 -0.000000350 0.000001278 17 6 -0.000000798 0.000001113 0.000001510 18 6 0.000000469 -0.000000718 -0.000001849 19 6 0.000000077 -0.000000180 0.000001849 20 6 -0.000000979 0.000001341 0.000002007 21 6 0.000000600 -0.000000935 0.000003156 22 6 0.000001113 -0.000001574 -0.000001838 23 6 -0.000000515 0.000000684 0.000002216 24 6 0.000000287 -0.000000288 -0.000002183 25 6 -0.000000135 0.000000203 0.000003635 26 6 0.000000714 -0.000000745 -0.000002774 27 6 -0.000000340 0.000000619 -0.000002021 28 6 0.000000323 -0.000000291 -0.000003361 29 6 -0.000000408 0.000000975 -0.000002092 30 6 -0.000000204 0.000000530 -0.000002870 31 6 -0.000000962 0.000000786 -0.000002949 32 1 0.000000537 -0.000000735 -0.000000566 33 1 0.000000564 -0.000000803 0.000000882 34 1 0.000000944 -0.000001338 0.000001098 35 1 -0.000000742 0.000001070 -0.000001311 36 1 -0.000000577 0.000000839 -0.000000890 37 1 -0.000000221 0.000000352 -0.000002085 38 1 -0.000000610 0.000000812 0.000001291 39 1 -0.000001179 0.000001605 0.000001339 40 1 0.000000456 -0.000000680 0.000001999 41 1 -0.000001464 0.000002001 0.000002269 42 1 0.000001044 -0.000001500 0.000003065 43 1 0.000001553 -0.000002119 -0.000002212 44 1 -0.000000596 0.000000734 0.000004227 45 1 0.000001058 -0.000001459 -0.000003035 46 1 -0.000000676 0.000000941 -0.000001441 47 1 0.000000542 -0.000000762 -0.000003576 48 1 -0.000001174 0.000001636 -0.000001952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004227 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000039 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 60 DE= 2.91D-11 DEPred=-1.59D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 4.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00154 0.00267 0.00324 0.00359 0.00624 Eigenvalues --- 0.00699 0.01019 0.01240 0.01478 0.01537 Eigenvalues --- 0.01821 0.01903 0.01927 0.02050 0.02061 Eigenvalues --- 0.02123 0.02130 0.02164 0.02171 0.02176 Eigenvalues --- 0.02183 0.02197 0.02208 0.02218 0.02223 Eigenvalues --- 0.02244 0.02254 0.02265 0.02269 0.02452 Eigenvalues --- 0.02478 0.02512 0.02780 0.03250 0.04054 Eigenvalues --- 0.04910 0.05134 0.05418 0.05615 0.05653 Eigenvalues --- 0.05681 0.05933 0.06263 0.06700 0.06895 Eigenvalues --- 0.07903 0.08511 0.08706 0.09178 0.12578 Eigenvalues --- 0.13959 0.15003 0.15548 0.15965 0.15997 Eigenvalues --- 0.16000 0.16005 0.16006 0.16010 0.16026 Eigenvalues --- 0.16063 0.16111 0.16216 0.16337 0.17252 Eigenvalues --- 0.17842 0.20123 0.20699 0.21725 0.22055 Eigenvalues --- 0.22542 0.22756 0.23081 0.23897 0.24200 Eigenvalues --- 0.24480 0.24724 0.24951 0.25004 0.25187 Eigenvalues --- 0.25322 0.25790 0.25882 0.26444 0.27381 Eigenvalues --- 0.28060 0.28717 0.30624 0.31928 0.32101 Eigenvalues --- 0.32965 0.33634 0.34262 0.34445 0.34453 Eigenvalues --- 0.34581 0.34664 0.34902 0.35241 0.35341 Eigenvalues --- 0.35363 0.35387 0.35468 0.35553 0.35571 Eigenvalues --- 0.35721 0.35926 0.35979 0.36189 0.36294 Eigenvalues --- 0.37324 0.40812 0.41837 0.42356 0.42830 Eigenvalues --- 0.43273 0.44603 0.44988 0.45616 0.46013 Eigenvalues --- 0.46535 0.46622 0.47146 0.47438 0.47702 Eigenvalues --- 0.48913 0.49323 0.49711 0.50037 0.52257 Eigenvalues --- 0.53062 0.53805 0.55232 0.56477 0.61183 Eigenvalues --- 0.63339 0.66732 1.26236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.24431911D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54168966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 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0.00000 2.10887 A59 2.25274 0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09259 0.00000 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0.00000 0.00000 0.02244 D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.529544D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632930 2.627160 2 9 0 -3.562640 -1.018289 1.751378 3 9 0 -6.953620 -0.906253 -1.480875 4 8 0 -0.769909 0.275698 -1.203499 5 7 0 -2.138929 1.986194 0.764065 6 7 0 1.556362 -1.068370 0.257618 7 7 0 -1.855373 2.696713 -0.349271 8 7 0 -3.726540 3.486161 0.631535 9 7 0 8.613714 0.927791 -1.745947 10 6 0 -1.497853 -0.216114 -0.101704 11 6 0 -0.873062 -1.582482 0.305146 12 6 0 -1.381959 0.793746 1.068170 13 6 0 -2.971753 -0.418651 -0.466329 14 6 0 -0.802276 -2.536197 -0.888771 15 6 0 0.489346 -1.405879 0.914314 16 6 0 -3.934341 -0.803523 0.467706 17 6 0 -3.417784 -0.208122 -1.772174 18 6 0 2.655955 -0.964156 1.077937 19 6 0 -5.274488 -0.974041 0.158772 20 6 0 -4.752336 -0.368051 -2.134218 21 6 0 -3.261069 2.458894 1.325327 22 6 0 2.411909 -1.233594 2.402323 23 6 0 -5.660342 -0.748619 -1.156062 24 6 0 3.943098 -0.572114 0.491573 25 6 0 -2.836251 3.584664 -0.383333 26 6 0 5.139616 -0.645066 1.221748 27 6 0 3.982969 -0.109257 -0.832935 28 6 0 6.342532 -0.258846 0.652478 29 6 0 5.180500 0.278123 -1.414056 30 6 0 6.367931 0.206286 -0.671322 31 6 0 7.605665 0.603765 -1.263602 32 1 0 -1.531024 -2.008844 1.069248 33 1 0 -0.331468 1.063783 1.198720 34 1 0 -1.765581 0.383502 2.000909 35 1 0 -0.133811 -2.135215 -1.652078 36 1 0 -1.794026 -2.674823 -1.327275 37 1 0 -0.424463 -3.511216 -0.570281 38 1 0 -0.985478 1.225342 -1.277966 39 1 0 -2.686379 0.083302 -2.517776 40 1 0 -5.988713 -1.269639 0.918543 41 1 0 -5.088778 -0.202668 -3.151974 42 1 0 -3.687179 2.036031 2.224037 43 1 0 3.095209 -1.209237 3.239881 44 1 0 -2.900712 4.328095 -1.165753 45 1 0 5.137249 -1.017494 2.241126 46 1 0 3.057519 -0.055913 -1.396233 47 1 0 7.264163 -0.319615 1.222237 48 1 0 5.204158 0.637947 -2.437739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771106 4.686017 0.000000 4 O 4.545663 4.266736 6.301764 0.000000 5 N 4.998363 3.468235 6.048740 2.944710 0.000000 6 N 2.562172 5.332729 8.687256 3.058254 4.820998 7 N 5.869816 4.596599 6.344605 2.787337 1.350837 8 N 7.094586 4.644457 5.845478 4.734563 2.188144 9 N 9.345230 12.817258 15.677241 9.421882 11.092327 10 C 3.815792 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105435 6.373409 2.395722 3.814246 12 C 3.593755 2.916438 6.358540 2.409037 1.444788 13 C 4.998384 2.372116 4.137913 2.423562 2.826791 14 C 3.952734 4.110235 6.391114 2.829639 4.997052 15 C 1.749184 4.155658 7.834814 2.983045 4.293782 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233254 3.618393 3.615851 2.751129 3.589290 18 C 2.536736 6.255188 9.944587 4.298690 5.638616 19 C 6.554716 2.338541 2.347876 4.869175 4.354434 20 C 7.394373 4.115342 2.358425 4.140094 4.557676 21 C 5.884010 3.516144 5.730089 4.167396 1.340768 22 C 1.712529 6.013761 10.143940 5.040226 5.810426 23 C 7.505942 3.595314 1.342728 4.996780 4.854528 24 C 3.975736 7.623797 11.078839 5.079812 6.603805 25 C 7.016594 5.125603 6.190772 3.986439 2.087555 26 C 4.702765 8.726342 12.394303 6.453845 7.753078 27 C 4.966842 8.027529 10.984717 4.782819 6.664755 28 C 6.077139 9.994837 13.481765 7.370021 8.774271 29 C 6.285549 9.388458 12.191968 5.954134 7.825328 30 C 6.759510 10.294916 13.392417 7.157988 8.808806 31 C 8.184058 11.681275 14.638994 8.382212 10.048863 32 H 2.797430 2.360924 6.092896 3.311163 4.052531 33 H 3.241608 3.883417 7.410410 2.565923 2.075255 34 H 3.293332 2.292750 6.379815 3.357263 2.058590 35 H 4.400722 4.958618 6.931771 2.533445 5.181144 36 H 4.822399 3.917933 5.456450 3.125654 5.120326 37 H 3.893442 4.631731 7.088364 3.854999 5.911124 38 H 5.145176 4.566461 6.340630 0.976647 2.465611 39 H 6.426976 4.495221 4.501525 2.331780 3.832908 40 H 6.972897 2.577328 2.611570 5.841835 5.044318 41 H 8.347080 5.199730 2.601008 4.762144 5.369180 42 H 5.780790 3.093184 5.749177 4.832932 2.128633 43 H 2.449400 6.824884 11.106588 6.073532 6.613368 44 H 7.958284 6.126306 6.627500 4.578610 3.128740 45 H 4.435314 8.713663 12.651276 6.959332 8.009158 46 H 4.893345 7.393248 10.047544 3.846598 5.986665 47 H 6.780769 10.862218 14.484347 8.413376 9.692513 48 H 7.109451 9.856397 12.292751 6.110978 8.123438 6 7 8 9 10 6 N 0.000000 7 N 5.117039 0.000000 8 N 6.985171 2.255322 0.000000 9 N 7.602971 10.708948 12.824958 0.000000 10 C 3.191188 2.945110 4.383095 10.308048 0.000000 11 C 2.483681 4.438998 5.825805 10.025337 1.556551 12 C 3.571863 2.419616 3.596777 10.385120 1.549792 13 C 4.631420 3.311419 4.125841 11.733430 1.531781 14 C 3.005311 5.365018 6.865234 10.069501 2.546780 15 C 1.297568 4.891382 6.464187 8.861623 2.529189 16 C 5.501099 4.152254 4.297838 12.858904 2.570165 17 C 5.440791 3.592192 4.418243 12.085030 2.544930 18 C 1.375824 5.982555 7.793641 6.859204 4.382379 19 C 6.832216 5.042111 4.744791 14.146628 3.860735 20 C 6.783140 4.579433 4.853513 13.434332 3.840033 21 C 6.065413 2.199277 1.324117 12.360723 3.507281 22 C 2.314956 6.420925 7.943068 7.768019 4.753068 23 C 7.360812 5.196057 4.986827 14.384263 4.326840 24 C 2.448983 6.709286 8.678279 5.391740 5.484767 25 C 6.430909 1.323533 1.353615 11.832895 4.039374 26 C 3.734762 7.909833 9.799189 4.832231 6.781705 27 C 2.828008 6.495662 8.631815 4.832480 5.530418 28 C 4.870182 8.771800 10.742985 3.509818 7.876691 29 C 4.212116 7.515773 9.685624 3.509869 6.823997 30 C 5.063485 8.598178 10.693613 2.592090 7.897686 31 C 6.457880 9.732814 11.845616 1.163535 9.213916 32 H 3.327940 4.925409 5.933545 10.929998 2.141520 33 H 2.999275 2.717540 4.209053 9.418378 2.165570 34 H 4.022723 3.298842 3.917529 11.048301 2.202771 35 H 2.764377 5.292315 7.051414 9.268766 2.819080 36 H 4.039514 5.460188 6.747538 11.021578 2.763149 37 H 3.252165 6.374537 7.830156 10.137831 3.497059 38 H 3.752343 1.945282 4.033723 9.615198 1.929745 39 H 5.199039 3.496126 4.751793 11.357860 2.709178 40 H 7.576640 5.867180 5.274223 15.005302 4.724261 41 H 7.518819 5.168797 5.456931 13.820751 4.711589 42 H 6.403032 3.227062 2.154179 12.973085 3.908245 43 H 3.358837 7.255806 8.682539 7.738170 5.766169 44 H 7.142362 2.102566 2.149672 12.020013 4.873403 45 H 4.093855 8.330801 10.071765 5.636195 7.082065 46 H 2.452298 5.727965 7.917170 5.653431 4.738447 47 H 5.836961 9.733129 11.645961 3.491049 8.862079 48 H 4.845914 7.644422 9.863576 3.491083 7.148667 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905659 3.060896 0.000000 15 C 1.502808 2.892025 3.854867 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827795 4.486792 17 C 3.560861 3.635364 1.395886 3.611263 4.890553 18 C 3.665174 4.403983 5.861180 4.277689 2.217225 19 C 4.445692 4.370796 2.449857 4.851635 5.829161 20 C 4.740687 4.792129 2.440265 4.674930 6.151900 21 C 4.803756 2.523866 3.402059 5.991564 5.401020 22 C 3.912916 4.503722 6.154438 4.781115 2.437232 23 C 5.074299 5.062673 2.795197 5.183405 6.522049 24 C 4.924530 5.527592 6.982570 5.318040 3.578027 25 C 5.570235 3.465695 4.006468 6.469734 6.135878 26 C 6.153958 6.680173 8.288255 6.583065 4.722114 27 C 5.200640 5.762992 6.971246 5.365792 4.115763 28 C 7.344212 7.806953 9.382599 7.655721 5.970262 29 C 6.562250 7.035140 8.236681 6.632491 5.501281 30 C 7.522311 7.964404 9.362812 7.679868 6.298498 31 C 8.895474 9.287122 10.656582 8.982947 7.708695 32 H 1.094783 2.806552 2.638637 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187975 2.617986 34 H 2.745414 1.088793 2.861042 4.219343 3.076893 35 H 2.163962 4.187653 3.522286 1.090995 2.739822 36 H 2.169374 4.235438 2.686741 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733407 38 H 3.225331 2.418228 2.703101 3.786055 3.728877 39 H 3.745911 3.881398 2.131157 3.614593 4.907355 40 H 5.161784 5.049963 3.426966 5.636460 6.479493 41 H 5.623862 5.704644 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711518 6.238390 5.568256 43 H 4.949662 5.364076 7.153254 5.830693 3.498206 44 H 6.419489 4.448443 4.798525 7.183221 6.978369 45 H 6.339643 6.867059 8.569996 6.883362 4.849152 46 H 4.546930 5.148220 6.111335 4.615988 3.708982 47 H 8.285548 8.718872 10.374730 8.627689 6.868255 48 H 7.027541 7.462748 8.476342 6.967909 6.135384 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620437 6.751669 0.000000 19 C 1.385825 2.786133 7.983539 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090483 6.840296 4.147258 4.709984 22 C 6.648503 7.243158 1.373373 8.011341 8.523836 23 C 2.370383 2.387635 8.613827 1.388700 1.387839 24 C 7.880874 7.709710 1.467739 9.232345 9.085538 25 C 4.602853 4.080721 7.279519 5.198140 4.728735 26 C 9.106612 9.076540 2.508200 10.473381 10.449400 27 C 8.053413 7.460770 2.478558 9.350500 8.835489 28 C 10.292955 10.057101 3.777476 11.649481 11.440004 29 C 9.369702 8.619465 3.758539 10.646525 9.979850 30 C 10.414120 9.856156 4.267154 11.731502 11.230773 31 C 11.753707 11.065000 5.695683 13.054155 12.426688 32 H 2.755101 3.856960 4.315350 3.989149 4.830243 33 H 4.123337 4.468702 3.612730 5.446804 5.718628 34 H 2.909168 4.161244 4.713602 4.189131 5.156046 35 H 4.550924 3.809539 4.075189 5.572617 4.968510 36 H 3.362241 2.986493 5.339828 4.149050 3.837180 37 H 4.552830 4.616812 4.323553 5.521913 5.572780 38 H 3.982394 2.866212 4.858417 5.029624 4.178671 39 H 3.355141 1.084345 6.524328 3.870426 2.149189 40 H 2.154289 3.869942 8.651532 1.083857 3.414797 41 H 3.846535 2.167049 8.857365 3.404489 1.084607 42 H 3.347963 4.591132 7.109853 3.980628 5.090045 43 H 7.567306 8.279010 2.219687 8.921904 9.548429 44 H 5.483619 4.605689 7.994912 5.958340 5.140060 45 H 9.245786 9.484211 2.740926 10.618021 10.833712 46 H 7.274565 6.487992 2.666023 8.525453 7.850853 47 H 11.234321 11.094274 4.655301 12.600674 12.476553 48 H 9.696990 8.688884 4.628180 10.915237 10.011790 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711894 8.835075 0.000000 24 C 7.860165 2.536348 9.745354 0.000000 25 C 2.089820 7.649750 5.229717 8.000240 0.000000 26 C 8.956384 3.029935 11.059105 1.403614 9.169589 27 C 7.983081 3.768190 9.669884 1.403619 7.768459 28 C 10.003399 4.411563 12.148238 2.425141 10.004776 29 C 9.138932 4.951276 10.892411 2.426002 8.732921 30 C 10.088532 5.212548 12.075851 2.799651 9.808840 31 C 11.323867 6.617401 13.335196 4.228206 10.894689 32 H 4.797845 4.233772 4.857102 5.688929 5.924604 33 H 3.247296 3.775277 6.101369 4.631213 3.889945 34 H 2.645780 4.497506 5.139779 5.981665 4.132600 35 H 6.304801 4.871528 5.719373 4.864125 6.452124 36 H 5.961843 5.803183 4.322959 6.375280 6.415484 37 H 6.876182 4.697759 5.948909 5.370423 7.496878 38 H 3.671118 5.579707 5.075997 5.536513 3.129238 39 H 4.554465 7.206534 3.375029 7.309974 4.103394 40 H 4.637615 8.530730 2.164087 9.965426 5.932719 41 H 5.520024 9.390066 2.146722 9.746113 5.204146 42 H 1.080769 6.922507 4.803407 8.247726 3.149717 43 H 7.584390 1.081201 9.807964 2.945852 8.443422 44 H 3.135163 8.478649 5.778293 8.578841 1.081215 45 H 9.135410 2.738642 11.322595 2.164555 9.573105 46 H 7.325005 4.028992 8.748636 2.148145 7.001164 47 H 10.886287 5.076645 13.148505 3.409853 10.947128 48 H 9.441218 5.892836 11.027359 3.411068 8.806356 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810329 6.134399 8.076452 7.512760 8.386290 33 H 5.731793 4.911009 6.825687 6.150256 7.008159 34 H 7.024727 6.428010 8.244536 7.740875 8.563074 35 H 6.187767 4.660835 7.125641 5.841469 6.979768 36 H 7.661124 6.340361 8.715500 7.574394 8.680357 37 H 6.510388 5.573847 7.606922 6.818112 7.743813 38 H 6.874865 5.163784 7.721992 6.239794 7.448430 39 H 8.704066 6.881567 9.575428 7.946316 9.241485 40 H 11.149965 10.190613 12.375463 11.514682 12.545623 41 H 11.133068 9.363934 12.047899 10.426389 11.729324 42 H 9.279287 8.531032 10.408235 9.744829 10.622443 43 H 2.927584 4.311138 4.259461 5.312232 5.292630 44 H 9.750865 8.196702 10.477765 9.042672 10.155861 45 H 1.085283 3.406921 2.133555 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323023 3.301020 0.000000 34 H 9.926016 2.578047 1.778475 0.000000 35 H 8.219028 3.061664 4.289487 4.727676 0.000000 36 H 9.955269 2.501204 4.743090 4.520064 1.775665 37 H 9.049680 2.483879 4.905978 4.855764 1.774301 38 H 8.613611 4.033236 2.566672 3.473943 3.486923 39 H 10.381233 4.310297 4.507693 4.621310 3.490967 40 H 13.895269 4.521076 6.125992 4.662535 6.452688 41 H 12.859439 5.808494 6.569965 6.159500 5.525949 42 H 11.905601 4.726897 3.641063 2.544244 6.711928 43 H 6.626655 5.172335 4.590759 5.262998 5.934246 44 H 11.147384 6.857701 4.779904 5.184215 7.047455 45 H 4.583086 6.842656 5.943500 7.047664 6.647588 46 H 4.597651 5.563026 4.412791 5.915738 3.817531 47 H 2.673696 8.957243 7.720618 9.090488 8.141751 48 H 2.673387 8.041588 6.636891 8.267019 6.066433 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983399 4.821881 0.000000 39 H 3.133822 4.672212 2.394671 0.000000 40 H 4.961213 6.180788 6.006825 4.954205 0.000000 41 H 4.505160 6.274350 4.731616 2.501101 4.303187 42 H 6.195804 7.016087 4.496713 5.224896 4.234245 43 H 6.849195 5.674903 6.556685 8.261237 9.376027 44 H 7.091665 8.242645 3.647985 4.460064 6.724185 45 H 7.970120 6.712324 7.409596 9.223235 11.207133 46 H 5.513704 4.974486 4.242808 5.854024 9.416243 47 H 9.700402 8.515538 8.757538 10.637825 13.290353 48 H 7.821903 7.237702 6.324689 7.910412 11.839927 41 42 43 44 45 41 H 0.000000 42 H 5.989804 0.000000 43 H 10.432959 7.587126 0.000000 44 H 5.409300 4.166865 9.274844 0.000000 45 H 11.589698 9.337817 2.281273 10.236746 0.000000 46 H 8.334646 7.935586 4.777566 7.400890 4.298872 47 H 13.105058 11.246535 4.716195 11.429278 2.459458 48 H 10.351875 10.136205 6.332071 8.995781 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1775792867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1233203920 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3516. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1591 762. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3516. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1530 405. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001260 -0.000001732 -0.000001378 2 9 0.000000824 -0.000001197 0.000000999 3 9 -0.000000700 0.000000880 0.000002674 4 8 -0.000000538 0.000000794 0.000000610 5 7 0.000000336 -0.000000555 0.000002340 6 7 0.000000126 -0.000000155 -0.000001379 7 7 -0.000000167 0.000000131 0.000002737 8 7 0.000000198 -0.000000469 0.000004093 9 7 -0.000000827 0.000001224 -0.000003395 10 6 -0.000000097 0.000000045 0.000000567 11 6 0.000000105 -0.000000174 -0.000000618 12 6 0.000000507 -0.000000696 0.000001196 13 6 -0.000000279 0.000000246 0.000001154 14 6 -0.000000376 0.000000529 -0.000001280 15 6 0.000000522 -0.000000647 -0.000001154 16 6 0.000000286 -0.000000353 0.000001284 17 6 -0.000000773 0.000001111 0.000001560 18 6 0.000000471 -0.000000734 -0.000001841 19 6 0.000000174 -0.000000187 0.000001943 20 6 -0.000000957 0.000001355 0.000001971 21 6 0.000000699 -0.000000944 0.000003110 22 6 0.000001155 -0.000001565 -0.000001916 23 6 -0.000000556 0.000000682 0.000002161 24 6 0.000000249 -0.000000300 -0.000002160 25 6 -0.000000215 0.000000247 0.000003699 26 6 0.000000646 -0.000000766 -0.000002751 27 6 -0.000000394 0.000000611 -0.000002024 28 6 0.000000299 -0.000000391 -0.000003048 29 6 -0.000000690 0.000000940 -0.000002227 30 6 -0.000000304 0.000000504 -0.000002845 31 6 -0.000000529 0.000000909 -0.000003146 32 1 0.000000550 -0.000000726 -0.000000584 33 1 0.000000550 -0.000000814 0.000000885 34 1 0.000000948 -0.000001348 0.000001097 35 1 -0.000000736 0.000001070 -0.000001315 36 1 -0.000000566 0.000000838 -0.000000879 37 1 -0.000000218 0.000000361 -0.000002083 38 1 -0.000000604 0.000000797 0.000001280 39 1 -0.000001182 0.000001619 0.000001339 40 1 0.000000437 -0.000000690 0.000001995 41 1 -0.000001476 0.000002007 0.000002264 42 1 0.000001029 -0.000001499 0.000003077 43 1 0.000001539 -0.000002101 -0.000002215 44 1 -0.000000584 0.000000722 0.000004238 45 1 0.000001058 -0.000001406 -0.000003040 46 1 -0.000000634 0.000000919 -0.000001428 47 1 0.000000583 -0.000000729 -0.000003562 48 1 -0.000001150 0.000001634 -0.000002005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004238 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000030 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 61 DE= -2.68D-11 DEPred=-3.53D-12 R= 7.60D+00 Trust test= 7.60D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00139 0.00227 0.00339 0.00367 0.00645 Eigenvalues --- 0.00691 0.01028 0.01267 0.01463 0.01538 Eigenvalues --- 0.01821 0.01901 0.01929 0.02049 0.02062 Eigenvalues --- 0.02123 0.02130 0.02167 0.02172 0.02179 Eigenvalues --- 0.02183 0.02197 0.02207 0.02220 0.02224 Eigenvalues --- 0.02245 0.02254 0.02265 0.02268 0.02440 Eigenvalues --- 0.02483 0.02510 0.02776 0.03240 0.04067 Eigenvalues --- 0.04907 0.05131 0.05428 0.05623 0.05653 Eigenvalues --- 0.05681 0.05927 0.06262 0.06705 0.06888 Eigenvalues --- 0.07904 0.08532 0.08702 0.09185 0.12671 Eigenvalues --- 0.14468 0.15038 0.15539 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16007 0.16010 0.16027 Eigenvalues --- 0.16064 0.16117 0.16237 0.16331 0.17265 Eigenvalues --- 0.17866 0.20083 0.20702 0.21749 0.22065 Eigenvalues --- 0.22555 0.22771 0.23213 0.23951 0.24198 Eigenvalues --- 0.24536 0.24726 0.24961 0.25004 0.25195 Eigenvalues --- 0.25331 0.25809 0.25918 0.26475 0.27433 Eigenvalues --- 0.28033 0.28717 0.30651 0.31983 0.32217 Eigenvalues --- 0.32980 0.33682 0.34259 0.34452 0.34462 Eigenvalues --- 0.34599 0.34675 0.34888 0.35291 0.35341 Eigenvalues --- 0.35365 0.35405 0.35471 0.35553 0.35585 Eigenvalues --- 0.35724 0.35928 0.35982 0.36189 0.36323 Eigenvalues --- 0.37384 0.41241 0.42042 0.42353 0.42790 Eigenvalues --- 0.43279 0.44682 0.45091 0.45638 0.46124 Eigenvalues --- 0.46555 0.46751 0.47295 0.47446 0.47742 Eigenvalues --- 0.49158 0.49368 0.49753 0.50068 0.52289 Eigenvalues --- 0.53111 0.53807 0.55574 0.56525 0.61240 Eigenvalues --- 0.63425 0.66983 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.95178997D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38918014D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 -0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53369 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 -0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21511 -0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 -0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12651 0.00000 0.00000 0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12621 -0.00000 0.00000 0.00001 0.00001 3.12622 D5 -2.85312 0.00000 0.00000 -0.00000 -0.00000 -2.85313 D6 -0.76855 -0.00000 0.00000 -0.00000 -0.00000 -0.76855 D7 1.34125 -0.00000 0.00000 -0.00000 -0.00000 1.34125 D8 3.00616 0.00000 0.00000 -0.00001 -0.00001 3.00616 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01163 -0.00000 0.00000 -0.00000 -0.00000 -1.01163 D11 1.06832 0.00000 0.00000 -0.00000 -0.00000 1.06832 D12 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D13 1.94720 -0.00000 0.00000 -0.00001 -0.00001 1.94719 D14 -2.25603 0.00000 0.00000 -0.00001 -0.00001 -2.25605 D15 -0.18820 -0.00000 0.00000 -0.00001 -0.00001 -0.18821 D16 -0.02038 0.00000 0.00000 -0.00000 -0.00000 -0.02038 D17 3.12989 0.00000 0.00000 -0.00000 -0.00000 3.12989 D18 -2.99385 -0.00000 0.00000 0.00001 0.00001 -2.99384 D19 0.15642 -0.00000 0.00000 0.00001 0.00001 0.15642 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.12690 -0.00000 0.00000 -0.00000 -0.00000 3.12690 D22 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00092 D23 -3.12778 -0.00000 0.00000 -0.00001 -0.00001 -3.12778 D24 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D25 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D26 0.01768 -0.00000 0.00000 -0.00000 -0.00000 0.01768 D27 -3.13304 -0.00000 0.00000 -0.00000 -0.00000 -3.13304 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.93661 -0.00000 0.00000 -0.00001 -0.00001 -0.93662 D31 1.22120 -0.00000 0.00000 -0.00001 -0.00001 1.22119 D32 -3.01188 -0.00000 0.00000 -0.00001 -0.00001 -3.01190 D33 -3.00727 -0.00000 0.00000 -0.00001 -0.00001 -3.00728 D34 -0.84946 -0.00000 0.00000 -0.00001 -0.00001 -0.84947 D35 1.20064 -0.00000 0.00000 -0.00001 -0.00001 1.20063 D36 1.16884 0.00000 0.00000 -0.00001 -0.00001 1.16883 D37 -2.95653 0.00000 0.00000 -0.00001 -0.00001 -2.95654 D38 -0.90643 -0.00000 0.00000 -0.00001 -0.00001 -0.90644 D39 1.23629 0.00000 0.00000 0.00000 0.00000 1.23629 D40 -0.84481 -0.00000 0.00000 0.00000 0.00000 -0.84481 D41 -2.95508 0.00000 0.00000 0.00000 0.00000 -2.95508 D42 -2.98970 0.00000 0.00000 0.00000 0.00000 -2.98969 D43 1.21239 -0.00000 0.00000 0.00000 0.00000 1.21239 D44 -0.89788 0.00000 0.00000 0.00000 0.00000 -0.89788 D45 -0.88608 0.00000 0.00000 0.00000 0.00000 -0.88608 D46 -2.96718 -0.00000 0.00000 0.00000 0.00000 -2.96717 D47 1.20573 0.00000 0.00000 0.00000 0.00000 1.20574 D48 -3.05714 -0.00000 0.00000 -0.00000 -0.00000 -3.05714 D49 0.07309 -0.00000 0.00000 -0.00000 -0.00000 0.07309 D50 1.15562 -0.00000 0.00000 -0.00000 -0.00000 1.15562 D51 -1.99733 -0.00000 0.00000 -0.00000 -0.00000 -1.99733 D52 -0.95589 0.00000 0.00000 -0.00000 -0.00000 -0.95590 D53 2.17434 0.00000 0.00000 -0.00000 -0.00000 2.17433 D54 1.11578 -0.00000 0.00000 -0.00000 -0.00000 1.11577 D55 -0.98278 -0.00000 0.00000 -0.00001 -0.00001 -0.98279 D56 -3.07506 -0.00000 0.00000 -0.00000 -0.00000 -3.07506 D57 -1.05358 0.00000 0.00000 -0.00000 -0.00000 -1.05358 D58 3.13104 0.00000 0.00000 -0.00000 -0.00000 3.13104 D59 1.03877 0.00000 0.00000 -0.00000 -0.00000 1.03877 D60 -3.12177 -0.00000 0.00000 -0.00000 -0.00000 -3.12178 D61 1.06285 -0.00000 0.00000 -0.00000 -0.00000 1.06285 D62 -1.02942 -0.00000 0.00000 -0.00000 -0.00000 -1.02943 D63 1.87916 -0.00000 0.00000 -0.00003 -0.00003 1.87913 D64 -1.25133 -0.00000 0.00000 -0.00003 -0.00003 -1.25136 D65 -2.23765 -0.00000 0.00000 -0.00003 -0.00003 -2.23768 D66 0.91504 -0.00000 0.00000 -0.00003 -0.00003 0.91501 D67 -0.15530 -0.00000 0.00000 -0.00003 -0.00003 -0.15533 D68 2.99740 -0.00000 0.00000 -0.00003 -0.00003 2.99737 D69 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D70 3.12620 0.00000 0.00000 0.00000 0.00000 3.12620 D71 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D72 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D73 -3.12841 0.00000 0.00000 -0.00000 -0.00000 -3.12841 D74 0.01975 -0.00000 0.00000 -0.00000 -0.00000 0.01975 D75 0.00249 -0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13253 -0.00000 0.00000 -0.00000 -0.00000 -3.13253 D77 3.13663 -0.00000 0.00000 -0.00000 -0.00000 3.13663 D78 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D79 0.00293 -0.00000 0.00000 -0.00000 -0.00000 0.00293 D80 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D81 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D82 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13572 0.00000 0.00000 -0.00000 -0.00000 3.13572 D84 -0.00595 0.00000 0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12642 0.00000 0.00000 -0.00001 -0.00001 -3.12643 D87 3.13051 0.00000 0.00000 0.00001 0.00001 3.13052 D88 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96775 -0.00000 0.00000 -0.00007 -0.00007 -2.96781 D90 0.17588 -0.00000 0.00000 -0.00007 -0.00007 0.17581 D91 0.18840 -0.00000 0.00000 -0.00007 -0.00007 0.18833 D92 -2.95115 -0.00000 0.00000 -0.00007 -0.00007 -2.95123 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00001 -0.00001 0.02243 D103 0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00001 -0.00001 -3.12119 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00001 0.00001 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000399 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-2.049748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632884 2.627162 2 9 0 -3.562648 -1.018320 1.751360 3 9 0 -6.953603 -0.906265 -1.480919 4 8 0 -0.769905 0.275742 -1.203469 5 7 0 -2.138963 1.986191 0.764109 6 7 0 1.556371 -1.068363 0.257614 7 7 0 -1.855405 2.696732 -0.349213 8 7 0 -3.726600 3.486131 0.631582 9 7 0 8.613743 0.927695 -1.745984 10 6 0 -1.497856 -0.216095 -0.101691 11 6 0 -0.873054 -1.582465 0.305141 12 6 0 -1.381981 0.793748 1.068200 13 6 0 -2.971750 -0.418640 -0.466332 14 6 0 -0.802262 -2.536163 -0.888788 15 6 0 0.489353 -1.405859 0.914311 16 6 0 -3.934342 -0.803538 0.467688 17 6 0 -3.417772 -0.208092 -1.772177 18 6 0 2.655963 -0.964137 1.077935 19 6 0 -5.274485 -0.974064 0.158741 20 6 0 -4.752320 -0.368028 -2.134234 21 6 0 -3.261119 2.458862 1.325364 22 6 0 2.411910 -1.233553 2.402324 23 6 0 -5.660330 -0.748623 -1.156093 24 6 0 3.943109 -0.572114 0.491566 25 6 0 -2.836298 3.584666 -0.383273 26 6 0 5.139614 -0.644983 1.221771 27 6 0 3.982998 -0.109361 -0.832977 28 6 0 6.342534 -0.258787 0.652493 29 6 0 5.180533 0.277994 -1.414107 30 6 0 6.367950 0.206239 -0.671345 31 6 0 7.605689 0.603691 -1.263633 32 1 0 -1.531013 -2.008841 1.069237 33 1 0 -0.331494 1.063795 1.198761 34 1 0 -1.765604 0.383485 2.000932 35 1 0 -0.133804 -2.135164 -1.652093 36 1 0 -1.794011 -2.674794 -1.327291 37 1 0 -0.424437 -3.511182 -0.570312 38 1 0 -0.985485 1.225384 -1.277926 39 1 0 -2.686365 0.083353 -2.517768 40 1 0 -5.988713 -1.269682 0.918500 41 1 0 -5.088755 -0.202631 -3.151990 42 1 0 -3.687232 2.035976 2.224061 43 1 0 3.095206 -1.209191 3.239885 44 1 0 -2.900763 4.328109 -1.165682 45 1 0 5.137236 -1.017323 2.241181 46 1 0 3.057557 -0.056079 -1.396297 47 1 0 7.264155 -0.319491 1.222275 48 1 0 5.204204 0.637737 -2.437818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545638 4.266735 6.301765 0.000000 5 N 4.998331 3.468232 6.048736 2.944710 0.000000 6 N 2.562172 5.332742 8.687257 3.058258 4.821030 7 N 5.869782 4.596596 6.344601 2.787338 1.350837 8 N 7.094556 4.644444 5.845456 4.734559 2.188144 9 N 9.345233 12.817289 15.677243 9.421901 11.092415 10 C 3.815776 2.888032 5.669549 1.409160 2.451671 11 C 2.840281 3.105434 6.373408 2.395721 3.814247 12 C 3.593726 2.916437 6.358540 2.409035 1.444788 13 C 4.998376 2.372116 4.137913 2.423563 2.826787 14 C 3.952749 4.110226 6.391103 2.829643 4.997051 15 C 1.749184 4.155665 7.834815 2.983036 4.293787 16 C 5.235002 1.353551 3.594936 3.737816 3.330741 17 C 6.233246 3.618393 3.615851 2.751131 3.589286 18 C 2.536737 6.255203 9.944589 4.298683 5.638637 19 C 6.554719 2.338541 2.347876 4.869175 4.354431 20 C 7.394369 4.115342 2.358425 4.140095 4.557672 21 C 5.883983 3.516133 5.730074 4.167392 1.340768 22 C 1.712529 6.013770 10.143941 5.040206 5.810417 23 C 7.505943 3.595314 1.342728 4.996781 4.854524 24 C 3.975737 7.623817 11.078840 5.079814 6.603848 25 C 7.016562 5.125595 6.190758 3.986437 2.087555 26 C 4.702765 8.726352 12.394302 6.453832 7.753078 27 C 4.966845 8.027564 10.984722 4.782850 6.664865 28 C 6.077140 9.994851 13.481764 7.370015 8.774291 29 C 6.285552 9.388494 12.191973 5.954166 7.825444 30 C 6.759513 10.294942 13.392418 7.158001 8.808878 31 C 8.184061 11.681304 14.638995 8.382229 10.048945 32 H 2.797434 2.360924 6.092902 3.311163 4.052528 33 H 3.241570 3.883417 7.410409 2.565919 2.075255 34 H 3.293307 2.292753 6.379818 3.357262 2.058590 35 H 4.400736 4.958609 6.931750 2.533447 5.181144 36 H 4.822411 3.917917 5.456435 3.125666 5.120325 37 H 3.893467 4.631727 7.088358 3.855000 5.911124 38 H 5.145148 4.566460 6.340629 0.976646 2.465613 39 H 6.426965 4.495221 4.501525 2.331783 3.832905 40 H 6.972903 2.577329 2.611570 5.841835 5.044315 41 H 8.347075 5.199730 2.601008 4.762146 5.369176 42 H 5.780766 3.093169 5.749160 4.832927 2.128632 43 H 2.449398 6.824893 11.106590 6.073509 6.613355 44 H 7.958251 6.126298 6.627485 4.578609 3.128740 45 H 4.435313 8.713663 12.651275 6.959307 8.009114 46 H 4.893349 7.393292 10.047553 3.846655 5.986822 47 H 6.780769 10.862226 14.484344 8.413362 9.692508 48 H 7.109455 9.856441 12.292757 6.111026 8.123593 6 7 8 9 10 6 N 0.000000 7 N 5.117069 0.000000 8 N 6.985202 2.255322 0.000000 9 N 7.602970 10.709039 12.825072 0.000000 10 C 3.191200 2.945110 4.383089 10.308074 0.000000 11 C 2.483680 4.438999 5.825800 10.025335 1.556552 12 C 3.571893 2.419615 3.596776 10.385186 1.549792 13 C 4.631427 3.311417 4.125827 11.733446 1.531780 14 C 3.005299 5.365020 6.865224 10.069471 2.546780 15 C 1.297568 4.891383 6.464190 8.861623 2.529188 16 C 5.501108 4.152251 4.297822 12.858924 2.570164 17 C 5.440792 3.592188 4.418224 12.085034 2.544929 18 C 1.375824 5.982571 7.793665 6.859205 4.382384 19 C 6.832222 5.042109 4.744772 14.146644 3.860734 20 C 6.783140 4.579429 4.853491 13.434331 3.840033 21 C 6.065445 2.199277 1.324117 12.360825 3.507276 22 C 2.314955 6.420910 7.943063 7.768024 4.753060 23 C 7.360814 5.196054 4.986806 14.384269 4.326840 24 C 2.448983 6.709324 8.678329 5.391742 5.484779 25 C 6.430938 1.323533 1.353615 11.833002 4.039370 26 C 3.734767 7.909826 9.799193 4.832231 6.781704 27 C 2.828001 6.495778 8.631939 4.832481 5.530454 28 C 4.870185 8.771814 10.743012 3.509818 7.876695 29 C 4.212110 7.515897 9.685762 3.509870 6.824033 30 C 5.063484 8.598250 10.693701 2.592090 7.897707 31 C 6.457879 9.732897 11.845719 1.163535 9.213940 32 H 3.327938 4.925408 5.933537 10.929995 2.141520 33 H 2.999314 2.717538 4.209056 9.418455 2.165570 34 H 4.022752 3.298841 3.917529 11.048366 2.202773 35 H 2.764369 5.292317 7.051404 9.268738 2.819079 36 H 4.039506 5.460192 6.747524 11.021551 2.763151 37 H 3.252142 6.374539 7.830148 10.137777 3.497060 38 H 3.752358 1.945285 4.033721 9.615241 1.929745 39 H 5.199039 3.496123 4.751778 11.357861 2.709180 40 H 7.576648 5.867177 5.274205 15.005321 4.724260 41 H 7.518816 5.168792 5.456908 13.820743 4.711588 42 H 6.403062 3.227061 2.154179 12.973185 3.908237 43 H 3.358837 7.255785 8.682530 7.738180 5.766159 44 H 7.142389 2.102567 2.149672 12.020125 4.873399 45 H 4.093866 8.330749 10.071717 5.636194 7.082052 46 H 2.452284 5.728137 7.917343 5.653432 4.738501 47 H 5.836966 9.733116 11.645959 3.491049 8.862077 48 H 4.845906 7.644594 9.863762 3.491084 7.148714 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060891 0.000000 15 C 1.502808 2.892031 3.854868 2.489382 0.000000 16 C 3.163009 3.070257 1.395393 3.827786 4.486796 17 C 3.560862 3.635364 1.395886 3.611258 4.890551 18 C 3.665174 4.404003 5.861183 4.277684 2.217226 19 C 4.445692 4.370796 2.449857 4.851623 5.829164 20 C 4.740686 4.792128 2.440265 4.674923 6.151898 21 C 4.803752 2.523866 3.402047 5.991555 5.401025 22 C 3.912916 4.503715 6.154434 4.781121 2.437232 23 C 5.074299 5.062673 2.795197 5.183395 6.522050 24 C 4.924530 5.527628 6.982578 5.318027 3.578027 25 C 5.570232 3.465695 4.006458 6.469730 6.135880 26 C 6.153964 6.680175 8.288254 6.583078 4.722118 27 C 5.200634 5.763079 6.971269 5.365742 4.115760 28 C 7.344215 7.806970 9.382601 7.655723 5.970264 29 C 6.562243 7.035229 8.236703 6.632441 5.501278 30 C 7.522309 7.964460 9.362825 7.679843 6.298498 31 C 8.895472 9.287184 10.656597 8.982919 7.708695 32 H 1.094783 2.806549 2.638642 2.154765 2.114112 33 H 2.845089 1.092472 3.455589 4.187980 2.617993 34 H 2.745416 1.088793 2.861045 4.219343 3.076902 35 H 2.163962 4.187656 3.522275 1.090995 2.739825 36 H 2.169373 4.235438 2.686736 1.093193 3.442199 37 H 2.165092 4.704682 4.007921 1.093087 2.733405 38 H 3.225331 2.418229 2.703100 3.786058 3.728872 39 H 3.745913 3.881398 2.131158 3.614594 4.907352 40 H 5.161783 5.049963 3.426966 5.636447 6.479498 41 H 5.623862 5.704643 3.426534 5.379729 7.006986 42 H 4.969403 2.862398 3.711504 6.238376 5.568261 43 H 4.949661 5.364065 7.153249 5.830699 3.498206 44 H 6.419487 4.448442 4.798516 7.183218 6.978370 45 H 6.339655 6.867027 8.569988 6.883401 4.849161 46 H 4.546917 5.148345 6.111368 4.615906 3.708974 47 H 8.285554 8.718871 10.374727 8.627705 6.868259 48 H 7.027530 7.462864 8.476373 6.967837 6.135378 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620446 6.751666 0.000000 19 C 1.385825 2.786133 7.983546 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439780 4.090469 6.840322 4.147244 4.709969 22 C 6.648507 7.243150 1.373373 8.011346 8.523831 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880886 7.709709 1.467739 9.232355 9.085536 25 C 4.602843 4.080708 7.279538 5.198129 4.728720 26 C 9.106616 9.076533 2.508201 10.473385 10.449394 27 C 8.053438 7.460780 2.478558 9.350518 8.835493 28 C 10.292963 10.057096 3.777477 11.649487 11.439999 29 C 9.369728 8.619474 3.758539 10.646543 9.979854 30 C 10.414138 9.856159 4.267155 11.731515 11.230772 31 C 11.753726 11.065004 5.695684 13.054169 12.426688 32 H 2.755105 3.856966 4.315350 3.989154 4.830250 33 H 4.123337 4.468700 3.612755 5.446804 5.718625 34 H 2.909172 4.161246 4.713625 4.189135 5.156049 35 H 4.550910 3.809524 4.075188 5.572600 4.968492 36 H 3.362226 2.986493 5.339825 4.149032 3.837175 37 H 4.552825 4.616810 4.323542 5.521907 5.572777 38 H 3.982393 2.866210 4.858418 5.029623 4.178669 39 H 3.355141 1.084345 6.524322 3.870426 2.149189 40 H 2.154289 3.869942 8.651543 1.083857 3.414797 41 H 3.846535 2.167048 8.857359 3.404489 1.084607 42 H 3.347946 4.591118 7.109881 3.980610 5.090028 43 H 7.567310 8.279001 2.219688 8.921909 9.548423 44 H 5.483610 4.605676 7.994929 5.958329 5.140045 45 H 9.245783 9.484201 2.740928 10.618021 10.833705 46 H 7.274598 6.488011 2.666022 8.525477 7.850862 47 H 11.234323 11.094265 4.655302 12.600676 12.476545 48 H 9.697023 8.688899 4.628180 10.915261 10.011797 21 22 23 24 25 21 C 0.000000 22 C 6.853980 0.000000 23 C 4.711879 8.835075 0.000000 24 C 7.860213 2.536350 9.745357 0.000000 25 C 2.089820 7.649738 5.229704 8.000283 0.000000 26 C 8.956390 3.029933 11.059104 1.403614 9.169585 27 C 7.983197 3.768196 9.669893 1.403619 7.768582 28 C 10.003426 4.411563 12.148238 2.425142 10.004795 29 C 9.139057 4.951282 10.892421 2.426003 8.733057 30 C 10.088614 5.212552 12.075855 2.799652 9.808922 31 C 11.323961 6.617405 13.335201 4.228207 10.894786 32 H 4.797837 4.233773 4.857109 5.688928 5.924599 33 H 3.247299 3.775266 6.101368 4.631258 3.889945 34 H 2.645779 4.497505 5.139783 5.981702 4.132599 35 H 6.304794 4.871536 5.719354 4.864116 6.452119 36 H 5.961830 5.803188 4.322946 6.375270 6.415480 37 H 6.876175 4.697768 5.948903 5.370397 7.496874 38 H 3.671117 5.579687 5.075996 5.536528 3.129238 39 H 4.554454 7.206522 3.375028 7.309970 4.103382 40 H 4.637602 8.530739 2.164087 9.965438 5.932708 41 H 5.520009 9.390058 2.146722 9.746106 5.204131 42 H 1.080769 6.922510 4.803389 8.247774 3.149717 43 H 7.584384 1.081201 9.807964 2.945855 8.443405 44 H 3.135163 8.478635 5.778280 8.578884 1.081215 45 H 9.135369 2.738636 11.322593 2.164556 9.573052 46 H 7.325164 4.028999 8.748650 2.148144 7.001341 47 H 10.886288 5.076643 13.148502 3.409853 10.947118 48 H 9.441384 5.892844 11.027371 3.411068 8.806545 26 27 28 29 30 26 C 0.000000 27 C 2.417983 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451727 2.451552 1.428555 32 H 6.810334 6.134391 8.076454 7.512753 8.386288 33 H 5.731795 4.911119 6.825707 6.150365 7.008227 34 H 7.024733 6.428091 8.244556 7.740958 8.563130 35 H 6.187784 4.660781 7.125648 5.841416 6.979745 36 H 7.661137 6.340318 8.715504 7.574349 8.680336 37 H 6.510401 5.573765 7.606919 6.818029 7.743768 38 H 6.874853 5.163849 7.721991 6.239861 7.448463 39 H 8.704055 6.881573 9.575418 7.946322 9.241483 40 H 11.149972 10.190634 12.375473 11.514704 12.545640 41 H 11.133059 9.363931 12.047889 10.426385 11.729317 42 H 9.279297 8.531141 10.408265 9.744948 10.622524 43 H 2.927579 4.311149 4.259461 5.312245 5.292638 44 H 9.750859 8.196828 10.477783 9.042814 10.155946 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323097 3.301017 0.000000 34 H 9.926077 2.578044 1.778474 0.000000 35 H 8.219001 3.061664 4.289497 4.727679 0.000000 36 H 9.955244 2.501202 4.743095 4.520061 1.775665 37 H 9.049629 2.483880 4.905983 4.855765 1.774300 38 H 8.613650 4.033236 2.566670 3.473944 3.486924 39 H 10.381232 4.310304 4.507691 4.621313 3.490957 40 H 13.895287 4.521080 6.125993 4.662539 6.452671 41 H 12.859431 5.808501 6.569962 6.159502 5.525931 42 H 11.905693 4.726885 3.641065 2.544242 6.711917 43 H 6.626664 5.172336 4.590743 5.262993 5.934255 44 H 11.147485 6.857698 4.779904 5.184215 7.047450 45 H 4.583085 6.842668 5.943458 7.047637 6.647632 46 H 4.597652 5.563013 4.412948 5.915848 3.817435 47 H 2.673696 8.957248 7.720616 9.090491 8.141772 48 H 2.673388 8.041577 6.637031 8.267125 6.066355 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983409 4.821882 0.000000 39 H 3.133833 4.672214 2.394668 0.000000 40 H 4.961193 6.180781 6.006824 4.954205 0.000000 41 H 4.505158 6.274347 4.731614 2.501100 4.303187 42 H 6.195784 7.016075 4.496711 5.224884 4.234227 43 H 6.849200 5.674914 6.556662 8.261223 9.376037 44 H 7.091662 8.242642 3.647985 4.460052 6.724174 45 H 7.970157 6.712379 7.409559 9.223222 11.207136 46 H 5.513633 4.974361 4.242917 5.854039 9.416269 47 H 9.700418 8.515556 8.757522 10.637812 13.290359 48 H 7.821838 7.237589 6.324786 7.910424 11.839953 41 42 43 44 45 41 H 0.000000 42 H 5.989787 0.000000 43 H 10.432950 7.587126 0.000000 44 H 5.409283 4.166865 9.274824 0.000000 45 H 11.589690 9.337782 2.281252 10.236689 0.000000 46 H 8.334647 7.935733 4.777580 7.401072 4.298872 47 H 13.105046 11.246541 4.716190 11.429264 2.459455 48 H 10.351872 10.136361 6.332087 8.995981 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0628040 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1770782219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228192808 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3064 372. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 3.96D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001109 -0.000001764 -0.000001612 2 9 0.000000734 -0.000001219 0.000000936 3 9 -0.000000807 0.000000851 0.000002670 4 8 -0.000000542 0.000000729 0.000000261 5 7 0.000000226 -0.000000689 0.000002492 6 7 0.000000324 -0.000000107 -0.000001373 7 7 -0.000000050 0.000000181 0.000002602 8 7 0.000000465 -0.000000319 0.000003907 9 7 -0.000000822 0.000001248 -0.000003412 10 6 0.000000045 -0.000000185 0.000000875 11 6 0.000000093 -0.000000025 -0.000000617 12 6 0.000000618 -0.000000578 0.000001180 13 6 -0.000000206 0.000000299 0.000000831 14 6 -0.000000386 0.000000403 -0.000001285 15 6 0.000000468 -0.000000648 -0.000000806 16 6 0.000000168 -0.000000437 0.000001618 17 6 -0.000000815 0.000001095 0.000001512 18 6 0.000000232 -0.000000748 -0.000001980 19 6 0.000000142 -0.000000174 0.000001912 20 6 -0.000001104 0.000001299 0.000002053 21 6 0.000000841 -0.000001089 0.000003137 22 6 0.000001248 -0.000001588 -0.000001768 23 6 -0.000000278 0.000000789 0.000002072 24 6 0.000000375 -0.000000279 -0.000002193 25 6 -0.000000651 0.000000330 0.000003890 26 6 0.000000781 -0.000000751 -0.000002804 27 6 -0.000000439 0.000000669 -0.000002110 28 6 0.000000219 -0.000000443 -0.000003057 29 6 -0.000000558 0.000000952 -0.000002049 30 6 -0.000000263 0.000000553 -0.000002949 31 6 -0.000000741 0.000000836 -0.000003039 32 1 0.000000556 -0.000000726 -0.000000579 33 1 0.000000522 -0.000000760 0.000000916 34 1 0.000000895 -0.000001420 0.000001055 35 1 -0.000000706 0.000001117 -0.000001320 36 1 -0.000000578 0.000000850 -0.000000883 37 1 -0.000000237 0.000000397 -0.000002076 38 1 -0.000000597 0.000000853 0.000001342 39 1 -0.000001117 0.000001601 0.000001395 40 1 0.000000457 -0.000000689 0.000002015 41 1 -0.000001485 0.000002003 0.000002265 42 1 0.000000957 -0.000001426 0.000003070 43 1 0.000001616 -0.000002077 -0.000002256 44 1 -0.000000537 0.000000691 0.000004213 45 1 0.000001025 -0.000001466 -0.000003033 46 1 -0.000000613 0.000000946 -0.000001417 47 1 0.000000591 -0.000000746 -0.000003576 48 1 -0.000001174 0.000001661 -0.000002026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004213 RMS 0.000001465 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 0.000000063 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 62 DE= -2.27D-12 DEPred=-2.05D-11 R= 1.11D-01 Trust test= 1.11D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00144 0.00258 0.00332 0.00370 0.00639 Eigenvalues --- 0.00694 0.01022 0.01236 0.01471 0.01537 Eigenvalues --- 0.01821 0.01905 0.01926 0.02049 0.02061 Eigenvalues --- 0.02123 0.02130 0.02166 0.02172 0.02177 Eigenvalues --- 0.02183 0.02197 0.02207 0.02219 0.02224 Eigenvalues --- 0.02245 0.02254 0.02265 0.02268 0.02439 Eigenvalues --- 0.02482 0.02510 0.02776 0.03251 0.04061 Eigenvalues --- 0.04909 0.05120 0.05417 0.05619 0.05653 Eigenvalues --- 0.05682 0.05934 0.06267 0.06701 0.06893 Eigenvalues --- 0.07911 0.08504 0.08703 0.09179 0.12649 Eigenvalues --- 0.14142 0.15019 0.15562 0.15968 0.15998 Eigenvalues --- 0.16000 0.16005 0.16006 0.16010 0.16028 Eigenvalues --- 0.16068 0.16115 0.16218 0.16332 0.17289 Eigenvalues --- 0.17866 0.20134 0.20717 0.21705 0.22056 Eigenvalues --- 0.22534 0.22765 0.23172 0.23942 0.24192 Eigenvalues --- 0.24514 0.24733 0.24959 0.25005 0.25201 Eigenvalues --- 0.25325 0.25816 0.25911 0.26451 0.27427 Eigenvalues --- 0.28049 0.28713 0.30658 0.31961 0.32127 Eigenvalues --- 0.32959 0.33666 0.34266 0.34450 0.34454 Eigenvalues --- 0.34588 0.34666 0.34897 0.35253 0.35341 Eigenvalues --- 0.35365 0.35386 0.35468 0.35552 0.35569 Eigenvalues --- 0.35718 0.35924 0.35977 0.36188 0.36304 Eigenvalues --- 0.37352 0.41092 0.41932 0.42356 0.42921 Eigenvalues --- 0.43279 0.44594 0.45059 0.45596 0.46029 Eigenvalues --- 0.46545 0.46587 0.47222 0.47436 0.47706 Eigenvalues --- 0.48764 0.49331 0.49718 0.49924 0.52282 Eigenvalues --- 0.53142 0.53774 0.55482 0.56493 0.61195 Eigenvalues --- 0.63369 0.66896 1.26376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-5.38942618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43549524D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12944 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 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-0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000387 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.816247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632925 2.627160 2 9 0 -3.562640 -1.018296 1.751375 3 9 0 -6.953620 -0.906257 -1.480877 4 8 0 -0.769910 0.275700 -1.203497 5 7 0 -2.138931 1.986194 0.764066 6 7 0 1.556362 -1.068369 0.257618 7 7 0 -1.855373 2.696713 -0.349269 8 7 0 -3.726539 3.486164 0.631537 9 7 0 8.613716 0.927785 -1.745949 10 6 0 -1.497854 -0.216114 -0.101704 11 6 0 -0.873062 -1.582481 0.305146 12 6 0 -1.381962 0.793746 1.068171 13 6 0 -2.971753 -0.418652 -0.466329 14 6 0 -0.802275 -2.536196 -0.888770 15 6 0 0.489347 -1.405877 0.914314 16 6 0 -3.934341 -0.803528 0.467704 17 6 0 -3.417784 -0.208120 -1.772174 18 6 0 2.655955 -0.964153 1.077937 19 6 0 -5.274488 -0.974046 0.158770 20 6 0 -4.752336 -0.368050 -2.134219 21 6 0 -3.261070 2.458896 1.325329 22 6 0 2.411909 -1.233589 2.402324 23 6 0 -5.660342 -0.748622 -1.156064 24 6 0 3.943099 -0.572113 0.491572 25 6 0 -2.836250 3.584666 -0.383330 26 6 0 5.139616 -0.645065 1.221748 27 6 0 3.982970 -0.109259 -0.832936 28 6 0 6.342532 -0.258846 0.652478 29 6 0 5.180502 0.278119 -1.414058 30 6 0 6.367932 0.206284 -0.671324 31 6 0 7.605666 0.603760 -1.263604 32 1 0 -1.531023 -2.008843 1.069248 33 1 0 -0.331471 1.063783 1.198723 34 1 0 -1.765585 0.383501 2.000910 35 1 0 -0.133812 -2.135212 -1.652078 36 1 0 -1.794025 -2.674824 -1.327274 37 1 0 -0.424460 -3.511214 -0.570281 38 1 0 -0.985478 1.225344 -1.277964 39 1 0 -2.686380 0.083308 -2.517775 40 1 0 -5.988712 -1.269648 0.918540 41 1 0 -5.088778 -0.202665 -3.151974 42 1 0 -3.687181 2.036032 2.224037 43 1 0 3.095208 -1.209230 3.239882 44 1 0 -2.900710 4.328099 -1.165749 45 1 0 5.137249 -1.017490 2.241127 46 1 0 3.057520 -0.055915 -1.396235 47 1 0 7.264163 -0.319614 1.222237 48 1 0 5.204160 0.637941 -2.437741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454871 0.000000 3 F 8.771106 4.686017 0.000000 4 O 4.545662 4.266736 6.301764 0.000000 5 N 4.998360 3.468239 6.048741 2.944710 0.000000 6 N 2.562172 5.332729 8.687257 3.058254 4.821000 7 N 5.869812 4.596603 6.344608 2.787336 1.350837 8 N 7.094583 4.644465 5.845486 4.734563 2.188144 9 N 9.345230 12.817260 15.677242 9.421885 11.092332 10 C 3.815791 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373409 2.395722 3.814246 12 C 3.593753 2.916440 6.358540 2.409037 1.444788 13 C 4.998384 2.372116 4.137913 2.423562 2.826791 14 C 3.952735 4.110232 6.391113 2.829640 4.997052 15 C 1.749184 4.155657 7.834814 2.983045 4.293782 16 C 5.235002 1.353551 3.594936 3.737816 3.330746 17 C 6.233254 3.618393 3.615851 2.751129 3.589288 18 C 2.536736 6.255188 9.944587 4.298690 5.638617 19 C 6.554716 2.338541 2.347876 4.869175 4.354437 20 C 7.394373 4.115342 2.358426 4.140094 4.557675 21 C 5.884008 3.516152 5.730093 4.167396 1.340768 22 C 1.712529 6.013761 10.143940 5.040225 5.810424 23 C 7.505942 3.595314 1.342728 4.996780 4.854529 24 C 3.975736 7.623798 11.078839 5.079813 6.603807 25 C 7.016591 5.125609 6.190779 3.986439 2.087555 26 C 4.702765 8.726343 12.394303 6.453846 7.753080 27 C 4.966842 8.027530 10.984718 4.782821 6.664759 28 C 6.077139 9.994838 13.481766 7.370022 8.774274 29 C 6.285549 9.388460 12.191969 5.954136 7.825333 30 C 6.759510 10.294917 13.392418 7.157989 8.808810 31 C 8.184058 11.681277 14.638995 8.382214 10.048868 32 H 2.797430 2.360921 6.092897 3.311163 4.052531 33 H 3.241603 3.883418 7.410410 2.565924 2.075255 34 H 3.293331 2.292751 6.379813 3.357263 2.058590 35 H 4.400723 4.958615 6.931769 2.533445 5.181143 36 H 4.822400 3.917929 5.456449 3.125656 5.120327 37 H 3.893443 4.631728 7.088365 3.854999 5.911124 38 H 5.145173 4.566463 6.340632 0.976646 2.465611 39 H 6.426976 4.495221 4.501525 2.331780 3.832905 40 H 6.972896 2.577328 2.611571 5.841835 5.044321 41 H 8.347080 5.199730 2.601008 4.762144 5.369178 42 H 5.780790 3.093193 5.749181 4.832933 2.128633 43 H 2.449401 6.824884 11.106588 6.073531 6.613366 44 H 7.958280 6.126312 6.627508 4.578610 3.128740 45 H 4.435313 8.713663 12.651276 6.959332 8.009158 46 H 4.893345 7.393250 10.047545 3.846601 5.986670 47 H 6.780769 10.862219 14.484347 8.413377 9.692515 48 H 7.109451 9.856399 12.292752 6.110981 8.123444 6 7 8 9 10 6 N 0.000000 7 N 5.117040 0.000000 8 N 6.985172 2.255322 0.000000 9 N 7.602971 10.708952 12.824962 0.000000 10 C 3.191189 2.945110 4.383097 10.308051 0.000000 11 C 2.483681 4.438998 5.825807 10.025337 1.556551 12 C 3.571865 2.419615 3.596777 10.385125 1.549792 13 C 4.631421 3.311421 4.125845 11.733432 1.531781 14 C 3.005310 5.365018 6.865237 10.069500 2.546780 15 C 1.297568 4.891380 6.464187 8.861623 2.529189 16 C 5.501100 4.152257 4.297845 12.858905 2.570165 17 C 5.440792 3.592192 4.418245 12.085031 2.544930 18 C 1.375824 5.982554 7.793640 6.859204 4.382379 19 C 6.832216 5.042115 4.744800 14.146630 3.860735 20 C 6.783141 4.579433 4.853517 13.434333 3.840033 21 C 6.065415 2.199277 1.324118 12.360728 3.507283 22 C 2.314956 6.420922 7.943066 7.768019 4.753068 23 C 7.360812 5.196060 4.986834 14.384264 4.326840 24 C 2.448983 6.709286 8.678280 5.391740 5.484768 25 C 6.430909 1.323533 1.353615 11.832898 4.039375 26 C 3.734762 7.909833 9.799189 4.832231 6.781706 27 C 2.828008 6.495665 8.631818 4.832480 5.530421 28 C 4.870182 8.771801 10.742986 3.509818 7.876692 29 C 4.212116 7.515777 9.685628 3.509869 6.824000 30 C 5.063485 8.598180 10.693615 2.592090 7.897688 31 C 6.457880 9.732817 11.845619 1.163535 9.213918 32 H 3.327940 4.925409 5.933547 10.929998 2.141520 33 H 2.999277 2.717540 4.209052 9.418384 2.165571 34 H 4.022726 3.298841 3.917530 11.048307 2.202771 35 H 2.764377 5.292314 7.051415 9.268766 2.819080 36 H 4.039514 5.460190 6.747542 11.021577 2.763150 37 H 3.252162 6.374537 7.830159 10.137827 3.497059 38 H 3.752343 1.945281 4.033723 9.615200 1.929746 39 H 5.199041 3.496123 4.751792 11.357862 2.709179 40 H 7.576640 5.867184 5.274233 15.005303 4.724260 41 H 7.518820 5.168797 5.456933 13.820752 4.711589 42 H 6.403035 3.227062 2.154179 12.973091 3.908246 43 H 3.358837 7.255801 8.682535 7.738170 5.766168 44 H 7.142362 2.102567 2.149672 12.020015 4.873404 45 H 4.093855 8.330800 10.071763 5.636195 7.082066 46 H 2.452298 5.727968 7.917174 5.653431 4.738450 47 H 5.836961 9.733129 11.645961 3.491049 8.862081 48 H 4.845914 7.644427 9.863581 3.491083 7.148670 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905659 3.060896 0.000000 15 C 1.502808 2.892025 3.854867 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827793 4.486791 17 C 3.560863 3.635363 1.395886 3.611264 4.890554 18 C 3.665174 4.403985 5.861180 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851633 5.829161 20 C 4.740687 4.792128 2.440265 4.674931 6.151900 21 C 4.803758 2.523866 3.402062 5.991565 5.401021 22 C 3.912916 4.503721 6.154438 4.781115 2.437232 23 C 5.074299 5.062673 2.795197 5.183405 6.522049 24 C 4.924530 5.527595 6.982571 5.318039 3.578027 25 C 5.570236 3.465695 4.006471 6.469736 6.135878 26 C 6.153958 6.680175 8.288255 6.583065 4.722114 27 C 5.200640 5.762996 6.971248 5.365791 4.115763 28 C 7.344212 7.806956 9.382600 7.655720 5.970262 29 C 6.562250 7.035145 8.236682 6.632490 5.501281 30 C 7.522311 7.964409 9.362814 7.679866 6.298498 31 C 8.895474 9.287127 10.656584 8.982946 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187975 2.617986 34 H 2.745414 1.088793 2.861042 4.219342 3.076895 35 H 2.163962 4.187652 3.522285 1.090995 2.739823 36 H 2.169374 4.235438 2.686742 1.093193 3.442199 37 H 2.165093 4.704680 4.007923 1.093087 2.733406 38 H 3.225331 2.418228 2.703102 3.786056 3.728876 39 H 3.745913 3.881397 2.131157 3.614597 4.907357 40 H 5.161782 5.049963 3.426966 5.636457 6.479492 41 H 5.623864 5.704643 3.426534 5.379737 7.006989 42 H 4.969412 2.862401 3.711521 6.238392 5.568258 43 H 4.949662 5.364074 7.153253 5.830693 3.498206 44 H 6.419490 4.448443 4.798529 7.183223 6.978368 45 H 6.339643 6.867060 8.569997 6.883362 4.849152 46 H 4.546930 5.148225 6.111337 4.615987 3.708982 47 H 8.285548 8.718875 10.374731 8.627689 6.868254 48 H 7.027541 7.462754 8.476344 6.967907 6.135384 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620437 6.751669 0.000000 19 C 1.385825 2.786133 7.983539 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439800 4.090483 6.840297 4.147265 4.709986 22 C 6.648503 7.243158 1.373373 8.011341 8.523836 23 C 2.370383 2.387635 8.613827 1.388700 1.387839 24 C 7.880874 7.709711 1.467739 9.232346 9.085538 25 C 4.602859 4.080723 7.279518 5.198148 4.728738 26 C 9.106612 9.076541 2.508200 10.473381 10.449401 27 C 8.053415 7.460771 2.478558 9.350501 8.835490 28 C 10.292956 10.057102 3.777476 11.649482 11.440005 29 C 9.369704 8.619466 3.758539 10.646526 9.979851 30 C 10.414122 9.856158 4.267154 11.731504 11.230774 31 C 11.753708 11.065002 5.695683 13.054156 12.426690 32 H 2.755100 3.856961 4.315350 3.989148 4.830244 33 H 4.123337 4.468702 3.612731 5.446804 5.718627 34 H 2.909168 4.161242 4.713605 4.189130 5.156045 35 H 4.550921 3.809538 4.075189 5.572614 4.968510 36 H 3.362239 2.986496 5.339828 4.149047 3.837183 37 H 4.552828 4.616814 4.323552 5.521912 5.572782 38 H 3.982395 2.866213 4.858416 5.029625 4.178672 39 H 3.355141 1.084345 6.524329 3.870426 2.149189 40 H 2.154289 3.869942 8.651532 1.083857 3.414797 41 H 3.846535 2.167049 8.857365 3.404489 1.084607 42 H 3.347969 4.591133 7.109855 3.980634 5.090045 43 H 7.567306 8.279009 2.219687 8.921904 9.548429 44 H 5.483626 4.605691 7.994910 5.958348 5.140064 45 H 9.245786 9.484211 2.740926 10.618021 10.833712 46 H 7.274566 6.487994 2.666023 8.525454 7.850854 47 H 11.234322 11.094274 4.655301 12.600675 12.476554 48 H 9.696992 8.688885 4.628180 10.915239 10.011791 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711898 8.835075 0.000000 24 C 7.860166 2.536348 9.745355 0.000000 25 C 2.089820 7.649746 5.229723 8.000240 0.000000 26 C 8.956385 3.029935 11.059105 1.403614 9.169588 27 C 7.983085 3.768190 9.669884 1.403619 7.768461 28 C 10.003401 4.411563 12.148239 2.425141 10.004776 29 C 9.138936 4.951276 10.892413 2.426002 8.732924 30 C 10.088536 5.212548 12.075852 2.799651 9.808841 31 C 11.323871 6.617401 13.335197 4.228206 10.894691 32 H 4.797847 4.233772 4.857103 5.688929 5.924605 33 H 3.247295 3.775275 6.101369 4.631216 3.889944 34 H 2.645780 4.497507 5.139778 5.981669 4.132600 35 H 6.304802 4.871529 5.719371 4.864126 6.452124 36 H 5.961846 5.803184 4.322959 6.375279 6.415488 37 H 6.876184 4.697759 5.948909 5.370420 7.496880 38 H 3.671118 5.579704 5.075998 5.536513 3.129238 39 H 4.554464 7.206534 3.375028 7.309975 4.103393 40 H 4.637623 8.530730 2.164087 9.965426 5.932727 41 H 5.520024 9.390066 2.146722 9.746113 5.204148 42 H 1.080769 6.922507 4.803410 8.247729 3.149717 43 H 7.584388 1.081201 9.807964 2.945851 8.443418 44 H 3.135163 8.478645 5.778300 8.578840 1.081215 45 H 9.135410 2.738642 11.322595 2.164555 9.573103 46 H 7.325010 4.028992 8.748637 2.148145 7.001167 47 H 10.886288 5.076645 13.148505 3.409852 10.947127 48 H 9.441223 5.892836 11.027360 3.411068 8.806360 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810329 6.134399 8.076451 7.512761 8.386290 33 H 5.731795 4.911014 6.825690 6.150262 7.008165 34 H 7.024731 6.428015 8.244541 7.740881 8.563080 35 H 6.187767 4.660834 7.125642 5.841468 6.979768 36 H 7.661124 6.340360 8.715500 7.574393 8.680357 37 H 6.510385 5.573843 7.606919 6.818108 7.743809 38 H 6.874865 5.163786 7.721992 6.239796 7.448431 39 H 8.704066 6.881569 9.575429 7.946318 9.241486 40 H 11.149965 10.190614 12.375464 11.514683 12.545624 41 H 11.133069 9.363935 12.047899 10.426390 11.729325 42 H 9.279289 8.531036 10.408238 9.744834 10.622448 43 H 2.927584 4.311137 4.259460 5.312232 5.292629 44 H 9.750863 8.196703 10.477764 9.042675 10.155862 45 H 1.085283 3.406921 2.133555 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323029 3.301018 0.000000 34 H 9.926022 2.578046 1.778475 0.000000 35 H 8.219027 3.061664 4.289488 4.727676 0.000000 36 H 9.955269 2.501204 4.743091 4.520063 1.775665 37 H 9.049676 2.483879 4.905978 4.855764 1.774301 38 H 8.613613 4.033236 2.566672 3.473943 3.486923 39 H 10.381235 4.310299 4.507692 4.621309 3.490969 40 H 13.895270 4.521075 6.125992 4.662534 6.452684 41 H 12.859440 5.808496 6.569965 6.159498 5.525949 42 H 11.905606 4.726899 3.641062 2.544244 6.711929 43 H 6.626654 5.172335 4.590756 5.262999 5.934247 44 H 11.147386 6.857703 4.779903 5.184215 7.047455 45 H 4.583086 6.842655 5.943500 7.047666 6.647589 46 H 4.597651 5.563026 4.412798 5.915744 3.817530 47 H 2.673696 8.957243 7.720621 9.090492 8.141751 48 H 2.673387 8.041588 6.636898 8.267026 6.066432 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983402 4.821881 0.000000 39 H 3.133828 4.672216 2.394670 0.000000 40 H 4.961210 6.180786 6.006827 4.954205 0.000000 41 H 4.505163 6.274353 4.731617 2.501101 4.303187 42 H 6.195807 7.016089 4.496713 5.224895 4.234252 43 H 6.849196 5.674904 6.556682 8.261236 9.376027 44 H 7.091669 8.242646 3.647985 4.460063 6.724194 45 H 7.970120 6.712323 7.409594 9.223235 11.207133 46 H 5.513704 4.974482 4.242811 5.854026 9.416244 47 H 9.700402 8.515536 8.757538 10.637826 13.290353 48 H 7.821902 7.237697 6.324693 7.910414 11.839929 41 42 43 44 45 41 H 0.000000 42 H 5.989803 0.000000 43 H 10.432959 7.587125 0.000000 44 H 5.409303 4.166864 9.274838 0.000000 45 H 11.589699 9.337819 2.281273 10.236743 0.000000 46 H 8.334647 7.935591 4.777565 7.400892 4.298872 47 H 13.105058 11.246538 4.716194 11.429276 2.459458 48 H 10.351876 10.136212 6.332071 8.995784 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1773530807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230942070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3165 2865. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2447 949. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001249 -0.000001723 -0.000001399 2 9 0.000000861 -0.000001216 0.000001115 3 9 -0.000000518 0.000000899 0.000002733 4 8 -0.000000548 0.000000707 0.000000665 5 7 0.000000457 -0.000000575 0.000002292 6 7 0.000000104 -0.000000155 -0.000001434 7 7 -0.000000156 0.000000257 0.000002654 8 7 0.000000182 -0.000000566 0.000004172 9 7 -0.000000774 0.000001229 -0.000003429 10 6 0.000000059 0.000000088 0.000000510 11 6 0.000000149 -0.000000225 -0.000000625 12 6 0.000000489 -0.000000716 0.000001243 13 6 -0.000000166 0.000000267 0.000001156 14 6 -0.000000361 0.000000546 -0.000001341 15 6 0.000000429 -0.000000635 -0.000001084 16 6 0.000000090 -0.000000369 0.000001269 17 6 -0.000000876 0.000001125 0.000001425 18 6 0.000000515 -0.000000731 -0.000001876 19 6 0.000000218 -0.000000181 0.000001949 20 6 -0.000000935 0.000001345 0.000002042 21 6 0.000000441 -0.000000813 0.000003154 22 6 0.000001153 -0.000001555 -0.000001876 23 6 -0.000000733 0.000000672 0.000002073 24 6 0.000000306 -0.000000288 -0.000002141 25 6 -0.000000137 0.000000164 0.000003706 26 6 0.000000587 -0.000000745 -0.000002746 27 6 -0.000000357 0.000000584 -0.000002055 28 6 0.000000317 -0.000000378 -0.000003028 29 6 -0.000000676 0.000000936 -0.000002214 30 6 -0.000000254 0.000000547 -0.000002926 31 6 -0.000000700 0.000000853 -0.000003042 32 1 0.000000562 -0.000000746 -0.000000590 33 1 0.000000554 -0.000000827 0.000000882 34 1 0.000000949 -0.000001338 0.000001094 35 1 -0.000000752 0.000001057 -0.000001298 36 1 -0.000000568 0.000000848 -0.000000870 37 1 -0.000000229 0.000000372 -0.000002067 38 1 -0.000000630 0.000000825 0.000001286 39 1 -0.000001159 0.000001617 0.000001345 40 1 0.000000432 -0.000000688 0.000001979 41 1 -0.000001473 0.000002006 0.000002264 42 1 0.000001057 -0.000001503 0.000003074 43 1 0.000001532 -0.000002120 -0.000002204 44 1 -0.000000579 0.000000728 0.000004217 45 1 0.000001077 -0.000001393 -0.000003065 46 1 -0.000000638 0.000000916 -0.000001422 47 1 0.000000591 -0.000000730 -0.000003568 48 1 -0.000001143 0.000001628 -0.000002001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004217 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000042 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 63 DE= -1.00D-11 DEPred=-2.82D-11 R= 3.55D-01 Trust test= 3.55D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00114 0.00221 0.00355 0.00369 0.00646 Eigenvalues --- 0.00690 0.01027 0.01259 0.01464 0.01539 Eigenvalues --- 0.01820 0.01904 0.01926 0.02048 0.02062 Eigenvalues --- 0.02123 0.02130 0.02166 0.02171 0.02178 Eigenvalues --- 0.02184 0.02197 0.02207 0.02220 0.02225 Eigenvalues --- 0.02245 0.02254 0.02265 0.02269 0.02444 Eigenvalues --- 0.02485 0.02511 0.02776 0.03241 0.04071 Eigenvalues --- 0.04907 0.05175 0.05434 0.05624 0.05655 Eigenvalues --- 0.05681 0.05930 0.06267 0.06709 0.06874 Eigenvalues --- 0.07904 0.08538 0.08712 0.09193 0.12694 Eigenvalues --- 0.14516 0.15027 0.15683 0.15968 0.15998 Eigenvalues --- 0.16000 0.16006 0.16006 0.16010 0.16025 Eigenvalues --- 0.16072 0.16124 0.16253 0.16340 0.17292 Eigenvalues --- 0.17891 0.20196 0.20721 0.21915 0.22062 Eigenvalues --- 0.22578 0.22784 0.23239 0.23982 0.24225 Eigenvalues --- 0.24600 0.24733 0.24961 0.25004 0.25204 Eigenvalues --- 0.25343 0.25839 0.25926 0.26485 0.27449 Eigenvalues --- 0.28048 0.28748 0.30706 0.31993 0.32261 Eigenvalues --- 0.33018 0.33726 0.34275 0.34452 0.34465 Eigenvalues --- 0.34602 0.34686 0.34889 0.35318 0.35342 Eigenvalues --- 0.35366 0.35408 0.35472 0.35552 0.35598 Eigenvalues --- 0.35727 0.35931 0.35986 0.36215 0.36347 Eigenvalues --- 0.37442 0.41222 0.42041 0.42360 0.42980 Eigenvalues --- 0.43295 0.44674 0.45050 0.45707 0.46154 Eigenvalues --- 0.46560 0.46828 0.47330 0.47447 0.47756 Eigenvalues --- 0.49138 0.49493 0.49779 0.50198 0.52297 Eigenvalues --- 0.53180 0.53843 0.55618 0.56532 0.61309 Eigenvalues --- 0.63378 0.67058 1.26467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.31804837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48884 0.51116 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 0.00000 3.30548 R2 3.23621 0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 0.00000 -0.00000 2.66293 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73025 0.00000 -0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 -0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63691 0.00000 -0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 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-0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 -0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.659069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632909 2.627160 2 9 0 -3.562644 -1.018309 1.751367 3 9 0 -6.953612 -0.906260 -1.480898 4 8 0 -0.769908 0.275720 -1.203485 5 7 0 -2.138946 1.986192 0.764087 6 7 0 1.556366 -1.068366 0.257616 7 7 0 -1.855389 2.696722 -0.349242 8 7 0 -3.726566 3.486150 0.631561 9 7 0 8.613728 0.927743 -1.745966 10 6 0 -1.497855 -0.216105 -0.101698 11 6 0 -0.873058 -1.582474 0.305143 12 6 0 -1.381971 0.793746 1.068185 13 6 0 -2.971752 -0.418646 -0.466331 14 6 0 -0.802268 -2.536181 -0.888780 15 6 0 0.489349 -1.405869 0.914313 16 6 0 -3.934342 -0.803533 0.467696 17 6 0 -3.417779 -0.208106 -1.772175 18 6 0 2.655959 -0.964146 1.077936 19 6 0 -5.274487 -0.974055 0.158756 20 6 0 -4.752329 -0.368038 -2.134227 21 6 0 -3.261092 2.458881 1.325348 22 6 0 2.411910 -1.233575 2.402323 23 6 0 -5.660337 -0.748622 -1.156078 24 6 0 3.943104 -0.572114 0.491569 25 6 0 -2.836273 3.584667 -0.383301 26 6 0 5.139614 -0.645020 1.221761 27 6 0 3.982984 -0.109313 -0.832958 28 6 0 6.342532 -0.258812 0.652487 29 6 0 5.180517 0.278055 -1.414083 30 6 0 6.367940 0.206262 -0.671334 31 6 0 7.605677 0.603728 -1.263618 32 1 0 -1.531018 -2.008843 1.069242 33 1 0 -0.331482 1.063788 1.198742 34 1 0 -1.765595 0.383492 2.000920 35 1 0 -0.133807 -2.135189 -1.652085 36 1 0 -1.794018 -2.674809 -1.327284 37 1 0 -0.424449 -3.511199 -0.570296 38 1 0 -0.985482 1.225363 -1.277946 39 1 0 -2.686373 0.083330 -2.517772 40 1 0 -5.988713 -1.269665 0.918520 41 1 0 -5.088768 -0.202647 -3.151982 42 1 0 -3.687203 2.036008 2.224052 43 1 0 3.095208 -1.209216 3.239883 44 1 0 -2.900735 4.328105 -1.165715 45 1 0 5.137241 -1.017400 2.241156 46 1 0 3.057539 -0.056003 -1.396268 47 1 0 7.264157 -0.319545 1.222258 48 1 0 5.204182 0.637834 -2.437781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545652 4.266736 6.301764 0.000000 5 N 4.998348 3.468237 6.048739 2.944710 0.000000 6 N 2.562172 5.332735 8.687257 3.058256 4.821013 7 N 5.869800 4.596601 6.344604 2.787337 1.350837 8 N 7.094572 4.644458 5.845475 4.734563 2.188144 9 N 9.345231 12.817274 15.677242 9.421892 11.092371 10 C 3.815785 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395721 3.814246 12 C 3.593742 2.916439 6.358539 2.409036 1.444788 13 C 4.998381 2.372116 4.137913 2.423563 2.826790 14 C 3.952741 4.110229 6.391109 2.829641 4.997052 15 C 1.749184 4.155661 7.834815 2.983041 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233251 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255195 9.944588 4.298687 5.638627 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557674 21 C 5.883998 3.516146 5.730087 4.167395 1.340768 22 C 1.712529 6.013766 10.143941 5.040217 5.810422 23 C 7.505943 3.595314 1.342728 4.996781 4.854527 24 C 3.975737 7.623807 11.078840 5.079814 6.603826 25 C 7.016579 5.125604 6.190770 3.986439 2.087555 26 C 4.702765 8.726347 12.394303 6.453839 7.753076 27 C 4.966844 8.027547 10.984720 4.782836 6.664812 28 C 6.077139 9.994844 13.481765 7.370018 8.774279 29 C 6.285551 9.388477 12.191971 5.954151 7.825388 30 C 6.759512 10.294929 13.392418 7.157995 8.808842 31 C 8.184059 11.681290 14.638995 8.382221 10.048904 32 H 2.797432 2.360922 6.092900 3.311163 4.052530 33 H 3.241589 3.883418 7.410409 2.565923 2.075255 34 H 3.293322 2.292752 6.379814 3.357263 2.058590 35 H 4.400728 4.958612 6.931762 2.533446 5.181144 36 H 4.822405 3.917923 5.456444 3.125660 5.120326 37 H 3.893453 4.631726 7.088362 3.854999 5.911124 38 H 5.145163 4.566462 6.340630 0.976646 2.465612 39 H 6.426971 4.495221 4.501525 2.331781 3.832905 40 H 6.972900 2.577328 2.611570 5.841835 5.044319 41 H 8.347079 5.199730 2.601008 4.762145 5.369177 42 H 5.780780 3.093186 5.749175 4.832932 2.128633 43 H 2.449400 6.824890 11.106590 6.073522 6.613363 44 H 7.958268 6.126307 6.627498 4.578610 3.128740 45 H 4.435313 8.713662 12.651276 6.959319 8.009132 46 H 4.893347 7.393272 10.047549 3.846629 5.986748 47 H 6.780769 10.862222 14.484345 8.413369 9.692507 48 H 7.109453 9.856420 12.292755 6.111004 8.123519 6 7 8 9 10 6 N 0.000000 7 N 5.117053 0.000000 8 N 6.985186 2.255322 0.000000 9 N 7.602970 10.708993 12.825012 0.000000 10 C 3.191194 2.945110 4.383095 10.308061 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556552 12 C 3.571878 2.419616 3.596777 10.385153 1.549792 13 C 4.631423 3.311419 4.125839 11.733438 1.531781 14 C 3.005305 5.365019 6.865233 10.069485 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501104 4.152254 4.297837 12.858914 2.570165 17 C 5.440792 3.592189 4.418238 12.085032 2.544930 18 C 1.375824 5.982562 7.793652 6.859204 4.382382 19 C 6.832219 5.042112 4.744790 14.146636 3.860735 20 C 6.783141 4.579430 4.853508 13.434332 3.840033 21 C 6.065429 2.199277 1.324117 12.360773 3.507281 22 C 2.314956 6.420918 7.943065 7.768021 4.753065 23 C 7.360813 5.196056 4.986824 14.384266 4.326840 24 C 2.448983 6.709304 8.678302 5.391741 5.484773 25 C 6.430923 1.323533 1.353615 11.832946 4.039373 26 C 3.734764 7.909827 9.799187 4.832231 6.781704 27 C 2.828004 6.495722 8.631878 4.832480 5.530437 28 C 4.870184 8.771805 10.742994 3.509818 7.876693 29 C 4.212113 7.515837 9.685694 3.509869 6.824016 30 C 5.063484 8.598214 10.693655 2.592090 7.897697 31 C 6.457880 9.732855 11.845665 1.163535 9.213928 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999294 2.717540 4.209053 9.418418 2.165571 34 H 4.022739 3.298841 3.917529 11.048335 2.202772 35 H 2.764373 5.292316 7.051412 9.268751 2.819080 36 H 4.039510 5.460190 6.747536 11.021563 2.763150 37 H 3.252153 6.374538 7.830155 10.137803 3.497059 38 H 3.752350 1.945283 4.033723 9.615220 1.929745 39 H 5.199040 3.496122 4.751788 11.357861 2.709179 40 H 7.576644 5.867181 5.274223 15.005311 4.724260 41 H 7.518818 5.168793 5.456924 13.820747 4.711589 42 H 6.403048 3.227062 2.154179 12.973134 3.908244 43 H 3.358837 7.255796 8.682534 7.738175 5.766165 44 H 7.142374 2.102567 2.149672 12.020067 4.873402 45 H 4.093861 8.330771 10.071735 5.636195 7.082058 46 H 2.452291 5.728055 7.917261 5.653431 4.738476 47 H 5.836964 9.733119 11.645954 3.491050 8.862077 48 H 4.845910 7.644512 9.863672 3.491083 7.148692 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892028 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827790 4.486794 17 C 3.560863 3.635363 1.395886 3.611262 4.890553 18 C 3.665174 4.403994 5.861182 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851629 5.829163 20 C 4.740687 4.792128 2.440265 4.674928 6.151900 21 C 4.803756 2.523866 3.402058 5.991562 5.401023 22 C 3.912916 4.503720 6.154437 4.781117 2.437232 23 C 5.074299 5.062673 2.795197 5.183401 6.522050 24 C 4.924530 5.527611 6.982575 5.318033 3.578027 25 C 5.570234 3.465695 4.006466 6.469734 6.135879 26 C 6.153961 6.680173 8.288254 6.583072 4.722116 27 C 5.200637 5.763038 6.971259 5.365766 4.115762 28 C 7.344214 7.806961 9.382600 7.655723 5.970263 29 C 6.562246 7.035187 8.236693 6.632464 5.501280 30 C 7.522310 7.964433 9.362819 7.679855 6.298498 31 C 8.895473 9.287154 10.656590 8.982932 7.708695 32 H 1.094783 2.806550 2.638640 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187978 2.617989 34 H 2.745415 1.088793 2.861043 4.219342 3.076898 35 H 2.163962 4.187654 3.522281 1.090995 2.739823 36 H 2.169374 4.235438 2.686739 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733405 38 H 3.225330 2.418229 2.703101 3.786057 3.728875 39 H 3.745913 3.881397 2.131158 3.614595 4.907355 40 H 5.161783 5.049963 3.426966 5.636453 6.479495 41 H 5.623864 5.704643 3.426534 5.379734 7.006988 42 H 4.969409 2.862400 3.711517 6.238387 5.568260 43 H 4.949662 5.364072 7.153252 5.830695 3.498206 44 H 6.419489 4.448443 4.798524 7.183221 6.978369 45 H 6.339649 6.867041 8.569992 6.883383 4.849157 46 H 4.546923 5.148287 6.111353 4.615944 3.708978 47 H 8.285552 8.718870 10.374728 8.627698 6.868257 48 H 7.027535 7.462810 8.476359 6.967871 6.135381 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620442 6.751668 0.000000 19 C 1.385825 2.786133 7.983543 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439793 4.090479 6.840308 4.147258 4.709980 22 C 6.648505 7.243155 1.373373 8.011344 8.523834 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880880 7.709710 1.467739 9.232350 9.085538 25 C 4.602853 4.080717 7.279528 5.198140 4.728731 26 C 9.106614 9.076537 2.508201 10.473383 10.449397 27 C 8.053427 7.460776 2.478558 9.350510 8.835492 28 C 10.292959 10.057099 3.777476 11.649484 11.440002 29 C 9.369716 8.619471 3.758539 10.646535 9.979853 30 C 10.414129 9.856158 4.267155 11.731509 11.230773 31 C 11.753717 11.065002 5.695683 13.054162 12.426688 32 H 2.755103 3.856964 4.315350 3.989151 4.830247 33 H 4.123338 4.468701 3.612743 5.446804 5.718627 34 H 2.909169 4.161243 4.713615 4.189131 5.156046 35 H 4.550917 3.809533 4.075187 5.572609 4.968503 36 H 3.362233 2.986495 5.339826 4.149041 3.837180 37 H 4.552826 4.616813 4.323547 5.521909 5.572780 38 H 3.982394 2.866211 4.858417 5.029624 4.178670 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651537 1.083857 3.414797 41 H 3.846535 2.167049 8.857363 3.404489 1.084607 42 H 3.347963 4.591129 7.109867 3.980627 5.090041 43 H 7.567309 8.279006 2.219687 8.921907 9.548427 44 H 5.483619 4.605685 7.994919 5.958340 5.140056 45 H 9.245784 9.484206 2.740927 10.618020 10.833708 46 H 7.274583 6.488003 2.666022 8.525466 7.850859 47 H 11.234322 11.094269 4.655302 12.600675 12.476549 48 H 9.697007 8.688893 4.628180 10.915250 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711892 8.835076 0.000000 24 C 7.860188 2.536349 9.745356 0.000000 25 C 2.089820 7.649744 5.229715 8.000261 0.000000 26 C 8.956383 3.029933 11.059105 1.403614 9.169583 27 C 7.983141 3.768194 9.669889 1.403619 7.768522 28 C 10.003409 4.411562 12.148238 2.425141 10.004782 29 C 9.138996 4.951279 10.892417 2.426003 8.732990 30 C 10.088572 5.212550 12.075853 2.799651 9.808880 31 C 11.323913 6.617403 13.335199 4.228206 10.894736 32 H 4.797843 4.233772 4.857106 5.688929 5.924603 33 H 3.247296 3.775272 6.101369 4.631236 3.889945 34 H 2.645779 4.497508 5.139779 5.981686 4.132600 35 H 6.304800 4.871531 5.719364 4.864120 6.452123 36 H 5.961840 5.803185 4.322954 6.375274 6.415485 37 H 6.876181 4.697762 5.948907 5.370409 7.496878 38 H 3.671118 5.579698 5.075996 5.536520 3.129239 39 H 4.554461 7.206529 3.375028 7.309972 4.103389 40 H 4.637616 8.530735 2.164087 9.965432 5.932719 41 H 5.520020 9.390063 2.146722 9.746110 5.204141 42 H 1.080769 6.922509 4.803404 8.247750 3.149717 43 H 7.584387 1.081201 9.807965 2.945854 8.443414 44 H 3.135163 8.478642 5.778291 8.578861 1.081215 45 H 9.135384 2.738638 11.322594 2.164555 9.573073 46 H 7.325089 4.028996 8.748644 2.148144 7.001257 47 H 10.886283 5.076643 13.148503 3.409853 10.947117 48 H 9.441304 5.892840 11.027366 3.411068 8.806454 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134395 8.076453 7.512757 8.386289 33 H 5.731793 4.911067 6.825696 6.150314 7.008194 34 H 7.024731 6.428054 8.244547 7.740919 8.563104 35 H 6.187776 4.660806 7.125645 5.841441 6.979756 36 H 7.661131 6.340338 8.715503 7.574370 8.680346 37 H 6.510396 5.573803 7.606922 6.818069 7.743790 38 H 6.874858 5.163818 7.721990 6.239829 7.448447 39 H 8.704061 6.881571 9.575423 7.946320 9.241484 40 H 11.149969 10.190624 12.375468 11.514694 12.545632 41 H 11.133064 9.363934 12.047894 10.426388 11.729321 42 H 9.279289 8.531089 10.408247 9.744890 10.622482 43 H 2.927581 4.311144 4.259460 5.312239 5.292634 44 H 9.750858 8.196766 10.477770 9.042744 10.155902 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323062 3.301017 0.000000 34 H 9.926049 2.578045 1.778475 0.000000 35 H 8.219013 3.061664 4.289492 4.727677 0.000000 36 H 9.955256 2.501203 4.743092 4.520061 1.775665 37 H 9.049654 2.483879 4.905980 4.855764 1.774301 38 H 8.613631 4.033235 2.566672 3.473944 3.486924 39 H 10.381233 4.310302 4.507692 4.621310 3.490964 40 H 13.895278 4.521077 6.125993 4.662536 6.452679 41 H 12.859435 5.808499 6.569964 6.159499 5.525943 42 H 11.905646 4.726895 3.641063 2.544243 6.711926 43 H 6.626659 5.172335 4.590752 5.262999 5.934249 44 H 11.147432 6.857701 4.779904 5.184215 7.047454 45 H 4.583085 6.842662 5.943475 7.047649 6.647611 46 H 4.597651 5.563019 4.412875 5.915798 3.817479 47 H 2.673696 8.957246 7.720615 9.090490 8.141762 48 H 2.673387 8.041582 6.636965 8.267076 6.066391 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983404 4.821881 0.000000 39 H 3.133830 4.672215 2.394668 0.000000 40 H 4.961202 6.180783 6.006825 4.954205 0.000000 41 H 4.505162 6.274351 4.731615 2.501101 4.303187 42 H 6.195799 7.016085 4.496714 5.224893 4.234245 43 H 6.849197 5.674907 6.556674 8.261231 9.376033 44 H 7.091666 8.242645 3.647986 4.460058 6.724185 45 H 7.970140 6.712354 7.409575 9.223228 11.207134 46 H 5.513666 4.974419 4.242866 5.854033 9.416257 47 H 9.700411 8.515549 8.757528 10.637818 13.290355 48 H 7.821868 7.237642 6.324741 7.910419 11.839941 41 42 43 44 45 41 H 0.000000 42 H 5.989800 0.000000 43 H 10.432956 7.587127 0.000000 44 H 5.409294 4.166864 9.274834 0.000000 45 H 11.589695 9.337795 2.281260 10.236711 0.000000 46 H 8.334647 7.935664 4.777574 7.400985 4.298872 47 H 13.105052 11.246533 4.716191 11.429265 2.459456 48 H 10.351874 10.136286 6.332080 8.995884 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1770584046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1227995164 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2439 896. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1466 488. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001232 -0.000001731 -0.000001446 2 9 0.000000829 -0.000001200 0.000000996 3 9 -0.000000681 0.000000881 0.000002689 4 8 -0.000000564 0.000000767 0.000000525 5 7 0.000000436 -0.000000605 0.000002304 6 7 0.000000194 -0.000000145 -0.000001386 7 7 -0.000000215 0.000000207 0.000002685 8 7 0.000000304 -0.000000379 0.000003944 9 7 -0.000000801 0.000001236 -0.000003402 10 6 0.000000003 0.000000015 0.000000626 11 6 0.000000186 -0.000000186 -0.000000576 12 6 0.000000499 -0.000000701 0.000001188 13 6 -0.000000183 0.000000270 0.000001118 14 6 -0.000000376 0.000000534 -0.000001272 15 6 0.000000416 -0.000000640 -0.000001072 16 6 0.000000217 -0.000000392 0.000001444 17 6 -0.000000857 0.000001120 0.000001444 18 6 0.000000515 -0.000000711 -0.000001842 19 6 0.000000094 -0.000000171 0.000001850 20 6 -0.000001013 0.000001325 0.000002028 21 6 0.000000611 -0.000000933 0.000003172 22 6 0.000001174 -0.000001555 -0.000001943 23 6 -0.000000481 0.000000704 0.000002144 24 6 0.000000214 -0.000000299 -0.000002202 25 6 -0.000000289 0.000000200 0.000003789 26 6 0.000000605 -0.000000764 -0.000002808 27 6 -0.000000385 0.000000585 -0.000001910 28 6 0.000000317 -0.000000395 -0.000003075 29 6 -0.000000692 0.000000971 -0.000002210 30 6 -0.000000313 0.000000494 -0.000002811 31 6 -0.000000572 0.000000900 -0.000003142 32 1 0.000000534 -0.000000734 -0.000000582 33 1 0.000000555 -0.000000806 0.000000885 34 1 0.000000932 -0.000001366 0.000001110 35 1 -0.000000734 0.000001077 -0.000001318 36 1 -0.000000591 0.000000839 -0.000000894 37 1 -0.000000220 0.000000357 -0.000002080 38 1 -0.000000598 0.000000820 0.000001303 39 1 -0.000001151 0.000001612 0.000001346 40 1 0.000000453 -0.000000684 0.000002000 41 1 -0.000001458 0.000002001 0.000002285 42 1 0.000001003 -0.000001527 0.000003129 43 1 0.000001543 -0.000002105 -0.000002221 44 1 -0.000000573 0.000000702 0.000004244 45 1 0.000001067 -0.000001441 -0.000003043 46 1 -0.000000633 0.000000943 -0.000001434 47 1 0.000000586 -0.000000744 -0.000003586 48 1 -0.000001137 0.000001654 -0.000001994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004244 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000017 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 64 DE= 3.23D-11 DEPred=-2.66D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00143 0.00251 0.00333 0.00355 0.00629 Eigenvalues --- 0.00692 0.01021 0.01243 0.01470 0.01538 Eigenvalues --- 0.01821 0.01908 0.01924 0.02049 0.02062 Eigenvalues --- 0.02123 0.02130 0.02163 0.02171 0.02176 Eigenvalues --- 0.02183 0.02197 0.02207 0.02220 0.02223 Eigenvalues --- 0.02245 0.02255 0.02265 0.02270 0.02442 Eigenvalues --- 0.02482 0.02511 0.02775 0.03257 0.04060 Eigenvalues --- 0.04908 0.05126 0.05420 0.05614 0.05654 Eigenvalues --- 0.05681 0.05937 0.06267 0.06699 0.06902 Eigenvalues --- 0.07897 0.08508 0.08708 0.09181 0.12599 Eigenvalues --- 0.13829 0.15006 0.15618 0.15964 0.15997 Eigenvalues --- 0.16000 0.16005 0.16006 0.16010 0.16023 Eigenvalues --- 0.16074 0.16118 0.16216 0.16336 0.17297 Eigenvalues --- 0.17856 0.20202 0.20735 0.21786 0.22050 Eigenvalues --- 0.22532 0.22771 0.23075 0.23907 0.24205 Eigenvalues --- 0.24526 0.24738 0.24955 0.25006 0.25213 Eigenvalues --- 0.25326 0.25827 0.25910 0.26417 0.27381 Eigenvalues --- 0.28077 0.28738 0.30704 0.31943 0.32109 Eigenvalues --- 0.32988 0.33660 0.34274 0.34440 0.34453 Eigenvalues --- 0.34582 0.34661 0.34904 0.35202 0.35342 Eigenvalues --- 0.35366 0.35383 0.35467 0.35552 0.35563 Eigenvalues --- 0.35728 0.35927 0.35982 0.36194 0.36315 Eigenvalues --- 0.37369 0.40926 0.41901 0.42346 0.42788 Eigenvalues --- 0.43282 0.44615 0.45037 0.45619 0.45998 Eigenvalues --- 0.46529 0.46608 0.47143 0.47433 0.47700 Eigenvalues --- 0.48785 0.49355 0.49721 0.50004 0.52278 Eigenvalues --- 0.53102 0.53798 0.55356 0.56517 0.61216 Eigenvalues --- 0.63331 0.66885 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-4.19111189D-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= 1.42609455D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 -0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 -0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00000 -0.00000 3.12621 D5 -2.85312 -0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 0.00000 0.00000 0.00000 0.00000 3.00616 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01163 0.00000 0.00000 -0.00000 -0.00000 -1.01163 D11 1.06832 -0.00000 0.00000 0.00000 0.00000 1.06832 D12 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D13 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 D14 -2.25603 -0.00000 0.00000 0.00000 0.00000 -2.25603 D15 -0.18820 0.00000 0.00000 0.00000 0.00000 -0.18820 D16 -0.02038 -0.00000 0.00000 0.00000 0.00000 -0.02038 D17 3.12989 0.00000 0.00000 -0.00000 -0.00000 3.12989 D18 -2.99384 -0.00000 0.00000 -0.00000 -0.00000 -2.99385 D19 0.15642 0.00000 0.00000 -0.00000 -0.00000 0.15642 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12690 0.00000 0.00000 0.00000 0.00000 3.12690 D22 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D23 -3.12778 0.00000 0.00000 0.00000 0.00000 -3.12778 D24 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D25 3.13252 -0.00000 0.00000 0.00000 0.00000 3.13252 D26 0.01768 0.00000 0.00000 -0.00000 -0.00000 0.01768 D27 -3.13304 0.00000 0.00000 0.00000 0.00000 -3.13304 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13915 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0.00000 -0.00000 -0.00000 1.20573 D48 -3.05714 0.00000 0.00000 -0.00000 -0.00000 -3.05714 D49 0.07309 0.00000 0.00000 -0.00000 -0.00000 0.07309 D50 1.15562 0.00000 0.00000 -0.00000 -0.00000 1.15562 D51 -1.99733 0.00000 0.00000 -0.00000 -0.00000 -1.99733 D52 -0.95590 -0.00000 0.00000 -0.00000 -0.00000 -0.95590 D53 2.17433 -0.00000 0.00000 -0.00000 -0.00000 2.17433 D54 1.11578 0.00000 0.00000 0.00000 0.00000 1.11578 D55 -0.98279 0.00000 0.00000 0.00000 0.00000 -0.98278 D56 -3.07506 0.00000 0.00000 0.00000 0.00000 -3.07506 D57 -1.05358 -0.00000 0.00000 0.00000 0.00000 -1.05358 D58 3.13104 -0.00000 0.00000 0.00000 0.00000 3.13104 D59 1.03877 -0.00000 0.00000 0.00000 0.00000 1.03877 D60 -3.12177 0.00000 0.00000 0.00000 0.00000 -3.12177 D61 1.06285 0.00000 0.00000 0.00000 0.00000 1.06285 D62 -1.02942 0.00000 0.00000 0.00000 0.00000 -1.02942 D63 1.87914 0.00000 0.00000 0.00001 0.00001 1.87915 D64 -1.25135 0.00000 0.00000 0.00001 0.00001 -1.25134 D65 -2.23767 0.00000 0.00000 0.00001 0.00001 -2.23766 D66 0.91503 0.00000 0.00000 0.00001 0.00001 0.91504 D67 -0.15531 0.00000 0.00000 0.00001 0.00001 -0.15530 D68 2.99738 0.00000 0.00000 0.00001 0.00001 2.99739 D69 -0.00735 0.00000 0.00000 -0.00000 -0.00000 -0.00735 D70 3.12620 -0.00000 0.00000 -0.00000 -0.00000 3.12620 D71 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D73 -3.12841 -0.00000 0.00000 0.00000 0.00000 -3.12841 D74 0.01975 0.00000 0.00000 0.00000 0.00000 0.01975 D75 0.00249 -0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13253 0.00000 0.00000 -0.00000 -0.00000 -3.13253 D77 3.13663 0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D80 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13572 -0.00000 0.00000 0.00000 0.00000 3.13572 D84 -0.00595 -0.00000 0.00000 0.00000 0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12642 D87 3.13051 -0.00000 0.00000 -0.00000 -0.00000 3.13051 D88 0.00113 0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96779 0.00000 0.00000 0.00003 0.00003 -2.96776 D90 0.17584 0.00000 0.00000 0.00003 0.00003 0.17587 D91 0.18836 0.00000 0.00000 0.00003 0.00003 0.18839 D92 -2.95119 0.00000 0.00000 0.00003 0.00003 -2.95116 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13173 0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02244 0.00000 0.00000 0.00000 0.00000 0.02244 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.239637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632919 2.627161 2 9 0 -3.562642 -1.018301 1.751373 3 9 0 -6.953617 -0.906258 -1.480885 4 8 0 -0.769909 0.275706 -1.203492 5 7 0 -2.138936 1.986193 0.764073 6 7 0 1.556363 -1.068368 0.257618 7 7 0 -1.855378 2.696716 -0.349260 8 7 0 -3.726549 3.486159 0.631543 9 7 0 8.613720 0.927771 -1.745956 10 6 0 -1.497854 -0.216111 -0.101701 11 6 0 -0.873061 -1.582479 0.305146 12 6 0 -1.381966 0.793746 1.068176 13 6 0 -2.971752 -0.418650 -0.466330 14 6 0 -0.802273 -2.536191 -0.888772 15 6 0 0.489348 -1.405874 0.914315 16 6 0 -3.934341 -0.803530 0.467701 17 6 0 -3.417782 -0.208115 -1.772174 18 6 0 2.655957 -0.964151 1.077937 19 6 0 -5.274488 -0.974049 0.158765 20 6 0 -4.752333 -0.368045 -2.134222 21 6 0 -3.261078 2.458891 1.325334 22 6 0 2.411910 -1.233584 2.402324 23 6 0 -5.660340 -0.748622 -1.156069 24 6 0 3.943100 -0.572113 0.491571 25 6 0 -2.836257 3.584667 -0.383321 26 6 0 5.139616 -0.645052 1.221751 27 6 0 3.982974 -0.109274 -0.832943 28 6 0 6.342533 -0.258837 0.652480 29 6 0 5.180506 0.278100 -1.414066 30 6 0 6.367934 0.206277 -0.671328 31 6 0 7.605669 0.603750 -1.263609 32 1 0 -1.531021 -2.008843 1.069247 33 1 0 -0.331475 1.063784 1.198731 34 1 0 -1.765590 0.383498 2.000913 35 1 0 -0.133810 -2.135205 -1.652080 36 1 0 -1.794023 -2.674820 -1.327276 37 1 0 -0.424456 -3.511209 -0.570284 38 1 0 -0.985479 1.225350 -1.277957 39 1 0 -2.686377 0.083316 -2.517774 40 1 0 -5.988713 -1.269654 0.918532 41 1 0 -5.088774 -0.202659 -3.151977 42 1 0 -3.687190 2.036024 2.224040 43 1 0 3.095209 -1.209225 3.239882 44 1 0 -2.900717 4.328100 -1.165739 45 1 0 5.137247 -1.017465 2.241135 46 1 0 3.057525 -0.055940 -1.396244 47 1 0 7.264162 -0.319596 1.222242 48 1 0 5.204166 0.637910 -2.437753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545658 4.266736 6.301764 0.000000 5 N 4.998356 3.468239 6.048740 2.944710 0.000000 6 N 2.562172 5.332731 8.687257 3.058255 4.821004 7 N 5.869808 4.596603 6.344607 2.787336 1.350837 8 N 7.094580 4.644464 5.845481 4.734562 2.188144 9 N 9.345230 12.817265 15.677241 9.421886 11.092345 10 C 3.815789 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373409 2.395722 3.814246 12 C 3.593749 2.916440 6.358539 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826791 14 C 3.952737 4.110230 6.391112 2.829640 4.997052 15 C 1.749184 4.155659 7.834814 2.983043 4.293783 16 C 5.235003 1.353551 3.594936 3.737816 3.330746 17 C 6.233253 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255191 9.944588 4.298688 5.638620 19 C 6.554717 2.338541 2.347876 4.869175 4.354436 20 C 7.394373 4.115342 2.358425 4.140094 4.557674 21 C 5.884006 3.516151 5.730090 4.167395 1.340768 22 C 1.712529 6.013763 10.143941 5.040222 5.810424 23 C 7.505943 3.595314 1.342728 4.996780 4.854528 24 C 3.975737 7.623801 11.078839 5.079812 6.603814 25 C 7.016587 5.125609 6.190775 3.986439 2.087555 26 C 4.702765 8.726345 12.394303 6.453843 7.753080 27 C 4.966843 8.027536 10.984718 4.782825 6.664775 28 C 6.077139 9.994841 13.481765 7.370020 8.774277 29 C 6.285549 9.388466 12.191969 5.954140 7.825350 30 C 6.759511 10.294922 13.392417 7.157990 8.808821 31 C 8.184058 11.681282 14.638994 8.382216 10.048880 32 H 2.797431 2.360921 6.092898 3.311163 4.052530 33 H 3.241598 3.883418 7.410409 2.565924 2.075255 34 H 3.293329 2.292751 6.379813 3.357263 2.058590 35 H 4.400725 4.958613 6.931766 2.533445 5.181143 36 H 4.822401 3.917926 5.456447 3.125658 5.120327 37 H 3.893446 4.631727 7.088364 3.854999 5.911124 38 H 5.145169 4.566463 6.340631 0.976647 2.465611 39 H 6.426975 4.495221 4.501525 2.331780 3.832904 40 H 6.972898 2.577328 2.611571 5.841835 5.044321 41 H 8.347080 5.199730 2.601008 4.762145 5.369177 42 H 5.780788 3.093191 5.749177 4.832932 2.128633 43 H 2.449400 6.824887 11.106589 6.073527 6.613365 44 H 7.958276 6.126312 6.627505 4.578610 3.128740 45 H 4.435313 8.713664 12.651276 6.959328 8.009152 46 H 4.893346 7.393257 10.047545 3.846608 5.986693 47 H 6.780769 10.862221 14.484347 8.413374 9.692515 48 H 7.109451 9.856406 12.292751 6.110987 8.123467 6 7 8 9 10 6 N 0.000000 7 N 5.117044 0.000000 8 N 6.985177 2.255322 0.000000 9 N 7.602970 10.708965 12.824978 0.000000 10 C 3.191191 2.945110 4.383096 10.308054 0.000000 11 C 2.483681 4.438998 5.825806 10.025337 1.556551 12 C 3.571870 2.419616 3.596777 10.385135 1.549792 13 C 4.631422 3.311420 4.125843 11.733433 1.531781 14 C 3.005309 5.365019 6.865235 10.069494 2.546780 15 C 1.297568 4.891381 6.464188 8.861623 2.529189 16 C 5.501101 4.152257 4.297843 12.858908 2.570165 17 C 5.440792 3.592191 4.418241 12.085030 2.544930 18 C 1.375824 5.982556 7.793645 6.859204 4.382380 19 C 6.832217 5.042115 4.744796 14.146632 3.860735 20 C 6.783141 4.579432 4.853512 13.434331 3.840033 21 C 6.065420 2.199277 1.324118 12.360743 3.507282 22 C 2.314956 6.420920 7.943067 7.768020 4.753067 23 C 7.360812 5.196059 4.986830 14.384264 4.326840 24 C 2.448983 6.709292 8.678288 5.391741 5.484770 25 C 6.430913 1.323533 1.353615 11.832913 4.039374 26 C 3.734762 7.909831 9.799190 4.832231 6.781705 27 C 2.828007 6.495682 8.631836 4.832480 5.530425 28 C 4.870182 8.771803 10.742990 3.509818 7.876693 29 C 4.212115 7.515795 9.685648 3.509869 6.824005 30 C 5.063484 8.598191 10.693628 2.592090 7.897691 31 C 6.457880 9.732829 11.845634 1.163535 9.213921 32 H 3.327939 4.925409 5.933546 10.929997 2.141520 33 H 2.999283 2.717540 4.209053 9.418396 2.165571 34 H 4.022731 3.298842 3.917530 11.048318 2.202771 35 H 2.764376 5.292315 7.051414 9.268760 2.819080 36 H 4.039513 5.460190 6.747539 11.021573 2.763150 37 H 3.252159 6.374537 7.830158 10.137819 3.497060 38 H 3.752345 1.945282 4.033722 9.615206 1.929745 39 H 5.199040 3.496122 4.751789 11.357860 2.709179 40 H 7.576641 5.867184 5.274230 15.005306 4.724260 41 H 7.518819 5.168795 5.456928 13.820749 4.711589 42 H 6.403040 3.227062 2.154179 12.973106 3.908245 43 H 3.358837 7.255799 8.682536 7.738171 5.766167 44 H 7.142365 2.102567 2.149672 12.020031 4.873403 45 H 4.093857 8.330792 10.071757 5.636195 7.082063 46 H 2.452296 5.727993 7.917199 5.653431 4.738457 47 H 5.836962 9.733127 11.645961 3.491050 8.862080 48 H 4.845913 7.644452 9.863608 3.491083 7.148676 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827792 4.486792 17 C 3.560863 3.635363 1.395886 3.611264 4.890553 18 C 3.665174 4.403989 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851631 5.829162 20 C 4.740688 4.792128 2.440265 4.674931 6.151900 21 C 4.803757 2.523866 3.402060 5.991564 5.401022 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074299 5.062672 2.795197 5.183403 6.522049 24 C 4.924530 5.527601 6.982572 5.318037 3.578027 25 C 5.570235 3.465695 4.006469 6.469735 6.135878 26 C 6.153959 6.680176 8.288255 6.583066 4.722114 27 C 5.200639 5.763009 6.971251 5.365783 4.115763 28 C 7.344212 7.806959 9.382600 7.655720 5.970262 29 C 6.562249 7.035158 8.236685 6.632482 5.501281 30 C 7.522310 7.964418 9.362815 7.679862 6.298498 31 C 8.895474 9.287137 10.656585 8.982941 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187976 2.617987 34 H 2.745414 1.088793 2.861041 4.219342 3.076897 35 H 2.163962 4.187653 3.522283 1.090995 2.739823 36 H 2.169374 4.235438 2.686741 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786056 3.728875 39 H 3.745913 3.881396 2.131157 3.614597 4.907356 40 H 5.161782 5.049963 3.426966 5.636455 6.479494 41 H 5.623864 5.704642 3.426534 5.379736 7.006989 42 H 4.969411 2.862401 3.711518 6.238390 5.568260 43 H 4.949662 5.364074 7.153253 5.830694 3.498206 44 H 6.419489 4.448443 4.798527 7.183222 6.978368 45 H 6.339645 6.867056 8.569995 6.883368 4.849153 46 H 4.546928 5.148244 6.111341 4.615974 3.708981 47 H 8.285549 8.718875 10.374730 8.627691 6.868255 48 H 7.027539 7.462771 8.476348 6.967896 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620439 6.751669 0.000000 19 C 1.385825 2.786133 7.983541 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439797 4.090480 6.840301 4.147262 4.709982 22 C 6.648504 7.243157 1.373373 8.011343 8.523836 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880876 7.709710 1.467739 9.232347 9.085538 25 C 4.602857 4.080720 7.279521 5.198145 4.728735 26 C 9.106613 9.076539 2.508201 10.473382 10.449399 27 C 8.053418 7.460772 2.478558 9.350503 8.835490 28 C 10.292958 10.057100 3.777476 11.649483 11.440004 29 C 9.369707 8.619467 3.758539 10.646528 9.979851 30 C 10.414124 9.856157 4.267154 11.731505 11.230773 31 C 11.753711 11.065001 5.695683 13.054158 12.426688 32 H 2.755101 3.856963 4.315350 3.989150 4.830246 33 H 4.123337 4.468702 3.612736 5.446804 5.718627 34 H 2.909168 4.161242 4.713610 4.189130 5.156044 35 H 4.550919 3.809537 4.075188 5.572612 4.968507 36 H 3.362236 2.986497 5.339827 4.149045 3.837182 37 H 4.552827 4.616814 4.323550 5.521911 5.572782 38 H 3.982395 2.866212 4.858416 5.029625 4.178671 39 H 3.355141 1.084345 6.524327 3.870426 2.149189 40 H 2.154289 3.869942 8.651535 1.083857 3.414797 41 H 3.846536 2.167049 8.857364 3.404489 1.084607 42 H 3.347966 4.591130 7.109861 3.980631 5.090042 43 H 7.567308 8.279008 2.219687 8.921906 9.548429 44 H 5.483624 4.605689 7.994913 5.958346 5.140061 45 H 9.245786 9.484209 2.740926 10.618021 10.833711 46 H 7.274571 6.487995 2.666023 8.525457 7.850854 47 H 11.234322 11.094272 4.655301 12.600676 12.476552 48 H 9.696996 8.688886 4.628180 10.915242 10.011791 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711895 8.835076 0.000000 24 C 7.860174 2.536349 9.745355 0.000000 25 C 2.089820 7.649746 5.229720 8.000246 0.000000 26 C 8.956387 3.029935 11.059105 1.403614 9.169587 27 C 7.983102 3.768191 9.669885 1.403619 7.768479 28 C 10.003406 4.411563 12.148238 2.425141 10.004778 29 C 9.138955 4.951277 10.892413 2.426002 8.732943 30 C 10.088549 5.212549 12.075851 2.799651 9.808853 31 C 11.323886 6.617402 13.335197 4.228206 10.894705 32 H 4.797845 4.233772 4.857104 5.688929 5.924605 33 H 3.247295 3.775274 6.101369 4.631223 3.889945 34 H 2.645779 4.497509 5.139777 5.981676 4.132600 35 H 6.304801 4.871530 5.719368 4.864123 6.452123 36 H 5.961843 5.803184 4.322957 6.375277 6.415487 37 H 6.876183 4.697760 5.948909 5.370416 7.496879 38 H 3.671117 5.579702 5.075997 5.536515 3.129238 39 H 4.554461 7.206532 3.375028 7.309973 4.103390 40 H 4.637620 8.530732 2.164087 9.965429 5.932725 41 H 5.520021 9.390065 2.146722 9.746112 5.204144 42 H 1.080769 6.922510 4.803406 8.247737 3.149717 43 H 7.584389 1.081201 9.807965 2.945852 8.443417 44 H 3.135163 8.478644 5.778297 8.578846 1.081215 45 H 9.135405 2.738641 11.322595 2.164555 9.573095 46 H 7.325033 4.028993 8.748638 2.148144 7.001193 47 H 10.886289 5.076645 13.148505 3.409853 10.947126 48 H 9.441248 5.892837 11.027360 3.411068 8.806388 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810329 6.134397 8.076452 7.512759 8.386290 33 H 5.731796 4.911031 6.825694 6.150279 7.008175 34 H 7.024733 6.428028 8.244545 7.740894 8.563089 35 H 6.187769 4.660825 7.125642 5.841460 6.979763 36 H 7.661126 6.340353 8.715500 7.574386 8.680353 37 H 6.510387 5.573831 7.606919 6.818096 7.743803 38 H 6.874862 5.163795 7.721991 6.239805 7.448436 39 H 8.704064 6.881568 9.575426 7.946317 9.241484 40 H 11.149967 10.190617 12.375466 11.514686 12.545627 41 H 11.133067 9.363933 12.047897 10.426388 11.729323 42 H 9.279292 8.531053 10.408244 9.744852 10.622460 43 H 2.927583 4.311139 4.259460 5.312234 5.292631 44 H 9.750862 8.196722 10.477766 9.042695 10.155874 45 H 1.085283 3.406921 2.133554 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323041 3.301017 0.000000 34 H 9.926032 2.578045 1.778475 0.000000 35 H 8.219022 3.061664 4.289490 4.727677 0.000000 36 H 9.955264 2.501204 4.743091 4.520062 1.775665 37 H 9.049668 2.483879 4.905979 4.855764 1.774301 38 H 8.613618 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310301 4.507692 4.621308 3.490968 40 H 13.895273 4.521076 6.125992 4.662534 6.452682 41 H 12.859437 5.808497 6.569964 6.159498 5.525947 42 H 11.905620 4.726898 3.641063 2.544244 6.711927 43 H 6.626656 5.172335 4.590755 5.263000 5.934248 44 H 11.147400 6.857702 4.779904 5.184215 7.047454 45 H 4.583086 6.842657 5.943495 7.047664 6.647595 46 H 4.597651 5.563024 4.412822 5.915761 3.817514 47 H 2.673696 8.957244 7.720621 9.090494 8.141754 48 H 2.673387 8.041586 6.636920 8.267042 6.066419 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133830 4.672217 2.394669 0.000000 40 H 4.961206 6.180785 6.006826 4.954205 0.000000 41 H 4.505164 6.274353 4.731616 2.501101 4.303187 42 H 6.195804 7.016088 4.496713 5.224892 4.234249 43 H 6.849196 5.674905 6.556679 8.261234 9.376030 44 H 7.091668 8.242646 3.647984 4.460060 6.724192 45 H 7.970125 6.712331 7.409588 9.223233 11.207134 46 H 5.513693 4.974463 4.242826 5.854027 9.416247 47 H 9.700404 8.515538 8.757535 10.637823 13.290355 48 H 7.821891 7.237680 6.324706 7.910414 11.839932 41 42 43 44 45 41 H 0.000000 42 H 5.989800 0.000000 43 H 10.432958 7.587128 0.000000 44 H 5.409299 4.166864 9.274837 0.000000 45 H 11.589697 9.337815 2.281269 10.236734 0.000000 46 H 8.334645 7.935614 4.777568 7.400918 4.298872 47 H 13.105056 11.246540 4.716194 11.429273 2.459457 48 H 10.351873 10.136235 6.332073 8.995813 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772677050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230088233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 393. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2029 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2453 948. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001265 -0.000001740 -0.000001339 2 9 0.000000850 -0.000001212 0.000001078 3 9 -0.000000585 0.000000891 0.000002710 4 8 -0.000000564 0.000000733 0.000000660 5 7 0.000000316 -0.000000543 0.000002408 6 7 0.000000116 -0.000000181 -0.000001432 7 7 -0.000000083 0.000000202 0.000002603 8 7 0.000000268 -0.000000633 0.000004208 9 7 -0.000000856 0.000001212 -0.000003381 10 6 0.000000011 0.000000068 0.000000474 11 6 0.000000119 -0.000000253 -0.000000598 12 6 0.000000490 -0.000000730 0.000001216 13 6 -0.000000235 0.000000246 0.000001184 14 6 -0.000000374 0.000000560 -0.000001310 15 6 0.000000502 -0.000000583 -0.000001155 16 6 0.000000164 -0.000000349 0.000001200 17 6 -0.000000810 0.000001111 0.000001510 18 6 0.000000452 -0.000000706 -0.000001905 19 6 0.000000224 -0.000000180 0.000001954 20 6 -0.000000920 0.000001357 0.000002010 21 6 0.000000477 -0.000000814 0.000003143 22 6 0.000001146 -0.000001565 -0.000001868 23 6 -0.000000699 0.000000665 0.000002137 24 6 0.000000324 -0.000000285 -0.000002145 25 6 -0.000000229 0.000000247 0.000003694 26 6 0.000000558 -0.000000762 -0.000002764 27 6 -0.000000385 0.000000575 -0.000001986 28 6 0.000000307 -0.000000415 -0.000002949 29 6 -0.000000766 0.000000955 -0.000002281 30 6 -0.000000378 0.000000489 -0.000002830 31 6 -0.000000398 0.000000950 -0.000003203 32 1 0.000000556 -0.000000741 -0.000000597 33 1 0.000000565 -0.000000806 0.000000884 34 1 0.000000956 -0.000001334 0.000001103 35 1 -0.000000744 0.000001062 -0.000001307 36 1 -0.000000566 0.000000848 -0.000000873 37 1 -0.000000226 0.000000370 -0.000002070 38 1 -0.000000611 0.000000813 0.000001285 39 1 -0.000001175 0.000001613 0.000001344 40 1 0.000000432 -0.000000687 0.000001979 41 1 -0.000001478 0.000002006 0.000002257 42 1 0.000001082 -0.000001494 0.000003026 43 1 0.000001532 -0.000002121 -0.000002201 44 1 -0.000000567 0.000000726 0.000004213 45 1 0.000001075 -0.000001389 -0.000003068 46 1 -0.000000631 0.000000911 -0.000001428 47 1 0.000000613 -0.000000715 -0.000003575 48 1 -0.000001120 0.000001628 -0.000002013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004213 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000041 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 65 DE= -1.27D-11 DEPred=-3.24D-12 R= 3.93D+00 Trust test= 3.93D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00102 0.00224 0.00355 0.00378 0.00644 Eigenvalues --- 0.00687 0.01027 0.01259 0.01465 0.01539 Eigenvalues --- 0.01821 0.01907 0.01926 0.02049 0.02062 Eigenvalues --- 0.02123 0.02130 0.02166 0.02172 0.02178 Eigenvalues --- 0.02184 0.02197 0.02207 0.02221 0.02226 Eigenvalues --- 0.02245 0.02255 0.02266 0.02270 0.02439 Eigenvalues --- 0.02485 0.02511 0.02776 0.03245 0.04069 Eigenvalues --- 0.04907 0.05148 0.05439 0.05625 0.05655 Eigenvalues --- 0.05680 0.05936 0.06272 0.06707 0.06896 Eigenvalues --- 0.07893 0.08533 0.08714 0.09195 0.12686 Eigenvalues --- 0.14432 0.15023 0.15658 0.15969 0.15998 Eigenvalues --- 0.16000 0.16006 0.16007 0.16011 0.16023 Eigenvalues --- 0.16072 0.16122 0.16257 0.16332 0.17303 Eigenvalues --- 0.17912 0.20199 0.20765 0.21846 0.22063 Eigenvalues --- 0.22558 0.22783 0.23202 0.23960 0.24226 Eigenvalues --- 0.24573 0.24739 0.24964 0.25004 0.25227 Eigenvalues --- 0.25337 0.25864 0.25968 0.26483 0.27437 Eigenvalues --- 0.28063 0.28718 0.30720 0.32011 0.32263 Eigenvalues --- 0.33038 0.33731 0.34281 0.34453 0.34464 Eigenvalues --- 0.34602 0.34693 0.34896 0.35300 0.35343 Eigenvalues --- 0.35367 0.35413 0.35474 0.35552 0.35600 Eigenvalues --- 0.35730 0.35932 0.35983 0.36225 0.36357 Eigenvalues --- 0.37490 0.41283 0.42154 0.42359 0.42727 Eigenvalues --- 0.43300 0.44686 0.45102 0.45687 0.46226 Eigenvalues --- 0.46560 0.46889 0.47360 0.47462 0.47749 Eigenvalues --- 0.49187 0.49546 0.49778 0.50266 0.52298 Eigenvalues --- 0.53309 0.53858 0.55678 0.56595 0.61439 Eigenvalues --- 0.63352 0.67116 1.26510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-3.78925363D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.23240 0.76760 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73025 0.00000 -0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 -0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 -0.00000 0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 -0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 -0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 -0.00000 0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 -0.00000 0.00000 -0.00000 1.79110 A8 1.79065 0.00000 -0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90092 0.00000 -0.00000 0.00000 -0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 0.00000 -0.00000 0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 0.00000 -0.00000 0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 -0.00000 0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 -0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 -0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 -0.00000 -0.00000 0.00000 -0.00000 1.88252 A24 1.89988 -0.00000 -0.00000 0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90663 0.00000 -0.00000 0.00000 -0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 -0.00000 0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 -0.00000 0.00000 1.92332 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 -0.00000 0.00000 -0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 -0.00000 0.00000 0.00000 2.04592 A41 2.15533 0.00000 0.00000 -0.00000 0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 0.00000 2.05811 A44 2.09291 -0.00000 -0.00000 0.00000 -0.00000 2.09291 A45 2.00214 0.00000 -0.00000 0.00000 -0.00000 2.00214 A46 2.07478 0.00000 -0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 -0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.492257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632911 2.627161 2 9 0 -3.562644 -1.018308 1.751369 3 9 0 -6.953613 -0.906259 -1.480895 4 8 0 -0.769908 0.275717 -1.203486 5 7 0 -2.138944 1.986192 0.764084 6 7 0 1.556365 -1.068366 0.257616 7 7 0 -1.855387 2.696720 -0.349246 8 7 0 -3.726562 3.486152 0.631557 9 7 0 8.613726 0.927750 -1.745964 10 6 0 -1.497855 -0.216107 -0.101698 11 6 0 -0.873059 -1.582475 0.305144 12 6 0 -1.381970 0.793746 1.068183 13 6 0 -2.971752 -0.418647 -0.466330 14 6 0 -0.802269 -2.536183 -0.888778 15 6 0 0.489349 -1.405870 0.914313 16 6 0 -3.934342 -0.803532 0.467697 17 6 0 -3.417779 -0.208108 -1.772175 18 6 0 2.655958 -0.964147 1.077936 19 6 0 -5.274487 -0.974054 0.158757 20 6 0 -4.752330 -0.368040 -2.134225 21 6 0 -3.261089 2.458883 1.325344 22 6 0 2.411910 -1.233577 2.402324 23 6 0 -5.660337 -0.748621 -1.156076 24 6 0 3.943103 -0.572114 0.491570 25 6 0 -2.836269 3.584667 -0.383306 26 6 0 5.139615 -0.645028 1.221759 27 6 0 3.982981 -0.109304 -0.832954 28 6 0 6.342533 -0.258818 0.652485 29 6 0 5.180514 0.278065 -1.414079 30 6 0 6.367939 0.206266 -0.671333 31 6 0 7.605675 0.603733 -1.263616 32 1 0 -1.531019 -2.008843 1.069243 33 1 0 -0.331480 1.063787 1.198740 34 1 0 -1.765594 0.383493 2.000918 35 1 0 -0.133807 -2.135193 -1.652084 36 1 0 -1.794019 -2.674811 -1.327282 37 1 0 -0.424451 -3.511201 -0.570294 38 1 0 -0.985481 1.225360 -1.277949 39 1 0 -2.686373 0.083327 -2.517772 40 1 0 -5.988713 -1.269663 0.918523 41 1 0 -5.088769 -0.202649 -3.151981 42 1 0 -3.687201 2.036012 2.224049 43 1 0 3.095208 -1.209218 3.239883 44 1 0 -2.900730 4.328104 -1.165721 45 1 0 5.137243 -1.017415 2.241151 46 1 0 3.057536 -0.055989 -1.396262 47 1 0 7.264158 -0.319557 1.222254 48 1 0 5.204178 0.637852 -2.437775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545653 4.266736 6.301764 0.000000 5 N 4.998350 3.468238 6.048739 2.944710 0.000000 6 N 2.562172 5.332735 8.687257 3.058256 4.821011 7 N 5.869802 4.596602 6.344604 2.787337 1.350837 8 N 7.094574 4.644460 5.845476 4.734562 2.188144 9 N 9.345231 12.817272 15.677242 9.421891 11.092365 10 C 3.815785 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395721 3.814246 12 C 3.593743 2.916440 6.358539 2.409036 1.444788 13 C 4.998381 2.372116 4.137913 2.423563 2.826790 14 C 3.952740 4.110229 6.391110 2.829641 4.997052 15 C 1.749184 4.155660 7.834815 2.983042 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233251 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255195 9.944588 4.298687 5.638625 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557674 21 C 5.884000 3.516147 5.730087 4.167395 1.340768 22 C 1.712529 6.013766 10.143941 5.040218 5.810423 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623806 11.078840 5.079813 6.603824 25 C 7.016581 5.125606 6.190771 3.986439 2.087555 26 C 4.702765 8.726347 12.394303 6.453839 7.753077 27 C 4.966844 8.027545 10.984720 4.782833 6.664804 28 C 6.077139 9.994843 13.481765 7.370018 8.774279 29 C 6.285551 9.388475 12.191970 5.954148 7.825380 30 C 6.759511 10.294928 13.392418 7.157994 8.808838 31 C 8.184059 11.681288 14.638994 8.382220 10.048899 32 H 2.797432 2.360922 6.092899 3.311163 4.052530 33 H 3.241591 3.883418 7.410409 2.565923 2.075255 34 H 3.293324 2.292751 6.379814 3.357263 2.058590 35 H 4.400727 4.958613 6.931763 2.533446 5.181144 36 H 4.822404 3.917924 5.456444 3.125659 5.120326 37 H 3.893452 4.631726 7.088362 3.854999 5.911124 38 H 5.145164 4.566462 6.340630 0.976646 2.465611 39 H 6.426972 4.495221 4.501525 2.331781 3.832904 40 H 6.972900 2.577328 2.611570 5.841835 5.044320 41 H 8.347079 5.199730 2.601008 4.762145 5.369177 42 H 5.780782 3.093187 5.749175 4.832932 2.128633 43 H 2.449400 6.824889 11.106590 6.073523 6.613363 44 H 7.958270 6.126309 6.627499 4.578610 3.128740 45 H 4.435313 8.713663 12.651276 6.959321 8.009137 46 H 4.893347 7.393268 10.047548 3.846624 5.986735 47 H 6.780769 10.862222 14.484346 8.413370 9.692509 48 H 7.109453 9.856417 12.292754 6.111000 8.123507 6 7 8 9 10 6 N 0.000000 7 N 5.117051 0.000000 8 N 6.985184 2.255322 0.000000 9 N 7.602970 10.708987 12.825005 0.000000 10 C 3.191193 2.945110 4.383095 10.308059 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556552 12 C 3.571876 2.419616 3.596777 10.385150 1.549792 13 C 4.631423 3.311419 4.125840 11.733437 1.531781 14 C 3.005306 5.365019 6.865233 10.069487 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501103 4.152255 4.297839 12.858913 2.570165 17 C 5.440792 3.592189 4.418238 12.085032 2.544930 18 C 1.375824 5.982561 7.793650 6.859204 4.382381 19 C 6.832219 5.042112 4.744791 14.146635 3.860735 20 C 6.783141 4.579430 4.853508 13.434332 3.840033 21 C 6.065427 2.199277 1.324117 12.360766 3.507281 22 C 2.314956 6.420918 7.943066 7.768021 4.753065 23 C 7.360813 5.196057 4.986825 14.384265 4.326840 24 C 2.448983 6.709302 8.678299 5.391741 5.484772 25 C 6.430921 1.323533 1.353615 11.832939 4.039373 26 C 3.734764 7.909828 9.799188 4.832231 6.781704 27 C 2.828005 6.495713 8.631869 4.832480 5.530435 28 C 4.870183 8.771804 10.742994 3.509818 7.876693 29 C 4.212113 7.515828 9.685683 3.509869 6.824014 30 C 5.063484 8.598208 10.693649 2.592090 7.897695 31 C 6.457880 9.732849 11.845658 1.163535 9.213927 32 H 3.327939 4.925409 5.933544 10.929997 2.141520 33 H 2.999292 2.717540 4.209053 9.418413 2.165571 34 H 4.022737 3.298841 3.917529 11.048332 2.202771 35 H 2.764373 5.292316 7.051413 9.268753 2.819080 36 H 4.039511 5.460190 6.747536 11.021565 2.763150 37 H 3.252155 6.374538 7.830156 10.137807 3.497059 38 H 3.752349 1.945283 4.033723 9.615216 1.929745 39 H 5.199040 3.496122 4.751788 11.357860 2.709179 40 H 7.576643 5.867181 5.274225 15.005310 4.724261 41 H 7.518818 5.168794 5.456924 13.820747 4.711589 42 H 6.403046 3.227062 2.154179 12.973128 3.908244 43 H 3.358837 7.255797 8.682535 7.738174 5.766165 44 H 7.142372 2.102567 2.149672 12.020058 4.873403 45 H 4.093860 8.330776 10.071740 5.636195 7.082059 46 H 2.452292 5.728041 7.917247 5.653431 4.738472 47 H 5.836963 9.733121 11.645956 3.491050 8.862078 48 H 4.845911 7.644498 9.863658 3.491083 7.148688 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892028 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827790 4.486793 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403993 5.861182 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851629 5.829162 20 C 4.740688 4.792128 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402058 5.991562 5.401023 22 C 3.912916 4.503720 6.154437 4.781117 2.437232 23 C 5.074299 5.062673 2.795197 5.183401 6.522050 24 C 4.924530 5.527609 6.982574 5.318034 3.578027 25 C 5.570235 3.465695 4.006467 6.469734 6.135879 26 C 6.153961 6.680174 8.288254 6.583071 4.722115 27 C 5.200637 5.763031 6.971257 5.365770 4.115762 28 C 7.344213 7.806961 9.382600 7.655722 5.970263 29 C 6.562247 7.035180 8.236691 6.632468 5.501280 30 C 7.522310 7.964430 9.362818 7.679856 6.298498 31 C 8.895473 9.287150 10.656589 8.982934 7.708695 32 H 1.094783 2.806550 2.638640 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617989 34 H 2.745415 1.088793 2.861042 4.219342 3.076898 35 H 2.163962 4.187654 3.522282 1.090995 2.739823 36 H 2.169374 4.235438 2.686739 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786057 3.728875 39 H 3.745913 3.881397 2.131158 3.614596 4.907355 40 H 5.161783 5.049963 3.426966 5.636453 6.479495 41 H 5.623864 5.704643 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711517 6.238388 5.568260 43 H 4.949662 5.364072 7.153252 5.830695 3.498206 44 H 6.419489 4.448443 4.798524 7.183221 6.978369 45 H 6.339648 6.867044 8.569992 6.883380 4.849156 46 H 4.546924 5.148277 6.111350 4.615951 3.708979 47 H 8.285551 8.718872 10.374729 8.627696 6.868256 48 H 7.027536 7.462801 8.476356 6.967876 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620441 6.751668 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090479 6.840307 4.147258 4.709980 22 C 6.648505 7.243156 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880879 7.709710 1.467739 9.232350 9.085538 25 C 4.602854 4.080717 7.279526 5.198141 4.728731 26 C 9.106614 9.076538 2.508201 10.473383 10.449398 27 C 8.053425 7.460775 2.478558 9.350508 8.835491 28 C 10.292959 10.057099 3.777476 11.649484 11.440002 29 C 9.369714 8.619469 3.758539 10.646533 9.979852 30 C 10.414128 9.856158 4.267155 11.731508 11.230773 31 C 11.753715 11.065002 5.695683 13.054161 12.426688 32 H 2.755102 3.856964 4.315350 3.989151 4.830247 33 H 4.123338 4.468701 3.612741 5.446804 5.718627 34 H 2.909168 4.161243 4.713614 4.189131 5.156045 35 H 4.550918 3.809534 4.075187 5.572609 4.968505 36 H 3.362234 2.986495 5.339826 4.149042 3.837181 37 H 4.552826 4.616813 4.323548 5.521909 5.572781 38 H 3.982394 2.866211 4.858417 5.029624 4.178670 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651537 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347963 4.591129 7.109866 3.980628 5.090041 43 H 7.567309 8.279007 2.219687 8.921907 9.548427 44 H 5.483621 4.605686 7.994918 5.958342 5.140057 45 H 9.245784 9.484206 2.740927 10.618020 10.833709 46 H 7.274580 6.488001 2.666022 8.525464 7.850857 47 H 11.234322 11.094270 4.655302 12.600675 12.476550 48 H 9.697005 8.688891 4.628180 10.915248 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711892 8.835076 0.000000 24 C 7.860185 2.536349 9.745356 0.000000 25 C 2.089819 7.649744 5.229716 8.000257 0.000000 26 C 8.956384 3.029934 11.059105 1.403614 9.169584 27 C 7.983132 3.768193 9.669888 1.403619 7.768512 28 C 10.003409 4.411562 12.148238 2.425141 10.004781 29 C 9.138987 4.951279 10.892416 2.426003 8.732979 30 C 10.088567 5.212550 12.075853 2.799651 9.808874 31 C 11.323907 6.617403 13.335198 4.228206 10.894729 32 H 4.797844 4.233772 4.857106 5.688929 5.924604 33 H 3.247296 3.775273 6.101369 4.631233 3.889945 34 H 2.645779 4.497509 5.139778 5.981684 4.132600 35 H 6.304800 4.871530 5.719365 4.864120 6.452123 36 H 5.961841 5.803185 4.322955 6.375275 6.415485 37 H 6.876181 4.697762 5.948907 5.370411 7.496878 38 H 3.671118 5.579698 5.075996 5.536519 3.129239 39 H 4.554460 7.206530 3.375028 7.309972 4.103389 40 H 4.637617 8.530734 2.164087 9.965432 5.932721 41 H 5.520019 9.390064 2.146722 9.746111 5.204141 42 H 1.080769 6.922510 4.803404 8.247747 3.149717 43 H 7.584388 1.081201 9.807965 2.945853 8.443414 44 H 3.135163 8.478642 5.778292 8.578858 1.081215 45 H 9.135389 2.738639 11.322594 2.164555 9.573078 46 H 7.325076 4.028995 8.748642 2.148144 7.001242 47 H 10.886285 5.076644 13.148504 3.409853 10.947120 48 H 9.441291 5.892840 11.027364 3.411068 8.806439 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134395 8.076453 7.512757 8.386289 33 H 5.731794 4.911059 6.825696 6.150306 7.008191 34 H 7.024732 6.428048 8.244547 7.740914 8.563101 35 H 6.187774 4.660810 7.125644 5.841445 6.979757 36 H 7.661130 6.340341 8.715502 7.574373 8.680348 37 H 6.510394 5.573810 7.606921 6.818075 7.743793 38 H 6.874859 5.163813 7.721991 6.239823 7.448444 39 H 8.704061 6.881570 9.575424 7.946319 9.241484 40 H 11.149968 10.190623 12.375467 11.514692 12.545631 41 H 11.133065 9.363933 12.047895 10.426388 11.729321 42 H 9.279290 8.531081 10.408247 9.744882 10.622478 43 H 2.927581 4.311143 4.259460 5.312238 5.292633 44 H 9.750859 8.196756 10.477769 9.042733 10.155895 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323057 3.301017 0.000000 34 H 9.926046 2.578045 1.778475 0.000000 35 H 8.219015 3.061664 4.289492 4.727677 0.000000 36 H 9.955258 2.501203 4.743092 4.520061 1.775665 37 H 9.049657 2.483879 4.905980 4.855764 1.774301 38 H 8.613628 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310301 4.507692 4.621309 3.490965 40 H 13.895277 4.521077 6.125993 4.662535 6.452680 41 H 12.859435 5.808498 6.569964 6.159499 5.525944 42 H 11.905640 4.726895 3.641063 2.544243 6.711926 43 H 6.626658 5.172335 4.590753 5.263000 5.934249 44 H 11.147425 6.857701 4.779904 5.184215 7.047454 45 H 4.583086 6.842661 5.943480 7.047653 6.647607 46 H 4.597651 5.563020 4.412863 5.915789 3.817487 47 H 2.673696 8.957245 7.720617 9.090491 8.141760 48 H 2.673387 8.041583 6.636955 8.267069 6.066397 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983404 4.821881 0.000000 39 H 3.133830 4.672216 2.394668 0.000000 40 H 4.961203 6.180783 6.006825 4.954205 0.000000 41 H 4.505162 6.274352 4.731615 2.501101 4.303187 42 H 6.195800 7.016085 4.496713 5.224892 4.234246 43 H 6.849197 5.674907 6.556675 8.261231 9.376033 44 H 7.091666 8.242645 3.647985 4.460058 6.724187 45 H 7.970136 6.712349 7.409578 9.223229 11.207134 46 H 5.513672 4.974429 4.242857 5.854031 9.416254 47 H 9.700409 8.515546 8.757530 10.637819 13.290356 48 H 7.821873 7.237651 6.324733 7.910417 11.839939 41 42 43 44 45 41 H 0.000000 42 H 5.989799 0.000000 43 H 10.432956 7.587127 0.000000 44 H 5.409294 4.166864 9.274834 0.000000 45 H 11.589695 9.337800 2.281262 10.236716 0.000000 46 H 8.334647 7.935653 4.777572 7.400970 4.298872 47 H 13.105053 11.246536 4.716192 11.429267 2.459457 48 H 10.351874 10.136275 6.332078 8.995867 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1770990232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228401358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3336 2812. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 3.69D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001257 -0.000001733 -0.000001421 2 9 0.000000844 -0.000001205 0.000001035 3 9 -0.000000654 0.000000885 0.000002694 4 8 -0.000000572 0.000000759 0.000000563 5 7 0.000000378 -0.000000521 0.000002279 6 7 0.000000154 -0.000000169 -0.000001418 7 7 -0.000000199 0.000000200 0.000002690 8 7 0.000000245 -0.000000436 0.000004058 9 7 -0.000000818 0.000001225 -0.000003393 10 6 -0.000000004 0.000000036 0.000000598 11 6 0.000000181 -0.000000218 -0.000000603 12 6 0.000000493 -0.000000722 0.000001203 13 6 -0.000000177 0.000000265 0.000001129 14 6 -0.000000375 0.000000559 -0.000001271 15 6 0.000000416 -0.000000614 -0.000001095 16 6 0.000000215 -0.000000374 0.000001365 17 6 -0.000000840 0.000001116 0.000001462 18 6 0.000000554 -0.000000687 -0.000001840 19 6 0.000000080 -0.000000175 0.000001839 20 6 -0.000000991 0.000001333 0.000002029 21 6 0.000000596 -0.000000947 0.000003200 22 6 0.000001149 -0.000001566 -0.000001913 23 6 -0.000000527 0.000000689 0.000002170 24 6 0.000000249 -0.000000294 -0.000002194 25 6 -0.000000174 0.000000165 0.000003711 26 6 0.000000553 -0.000000765 -0.000002812 27 6 -0.000000380 0.000000566 -0.000001879 28 6 0.000000321 -0.000000385 -0.000003077 29 6 -0.000000679 0.000000974 -0.000002231 30 6 -0.000000314 0.000000497 -0.000002820 31 6 -0.000000562 0.000000907 -0.000003146 32 1 0.000000530 -0.000000736 -0.000000577 33 1 0.000000552 -0.000000806 0.000000883 34 1 0.000000942 -0.000001352 0.000001105 35 1 -0.000000743 0.000001069 -0.000001311 36 1 -0.000000584 0.000000840 -0.000000890 37 1 -0.000000220 0.000000357 -0.000002080 38 1 -0.000000596 0.000000821 0.000001297 39 1 -0.000001164 0.000001610 0.000001345 40 1 0.000000456 -0.000000683 0.000001996 41 1 -0.000001460 0.000002002 0.000002279 42 1 0.000001021 -0.000001518 0.000003102 43 1 0.000001536 -0.000002111 -0.000002218 44 1 -0.000000585 0.000000728 0.000004224 45 1 0.000001074 -0.000001434 -0.000003049 46 1 -0.000000640 0.000000941 -0.000001442 47 1 0.000000594 -0.000000742 -0.000003584 48 1 -0.000001132 0.000001650 -0.000001990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004224 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000008 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 66 DE= -2.73D-12 DEPred=-1.49D-11 R= 1.83D-01 Trust test= 1.83D-01 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00138 0.00240 0.00337 0.00355 0.00631 Eigenvalues --- 0.00690 0.01023 0.01240 0.01471 0.01538 Eigenvalues --- 0.01820 0.01909 0.01923 0.02049 0.02062 Eigenvalues --- 0.02123 0.02130 0.02162 0.02171 0.02176 Eigenvalues --- 0.02183 0.02197 0.02207 0.02220 0.02223 Eigenvalues --- 0.02245 0.02255 0.02266 0.02270 0.02439 Eigenvalues --- 0.02484 0.02511 0.02774 0.03258 0.04059 Eigenvalues --- 0.04907 0.05118 0.05418 0.05615 0.05654 Eigenvalues --- 0.05681 0.05940 0.06270 0.06699 0.06918 Eigenvalues --- 0.07889 0.08504 0.08710 0.09183 0.12590 Eigenvalues --- 0.13790 0.15009 0.15639 0.15965 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16011 0.16024 Eigenvalues --- 0.16071 0.16115 0.16220 0.16336 0.17309 Eigenvalues --- 0.17874 0.20192 0.20747 0.21816 0.22046 Eigenvalues --- 0.22528 0.22774 0.23070 0.23919 0.24218 Eigenvalues --- 0.24532 0.24739 0.24953 0.25006 0.25224 Eigenvalues --- 0.25334 0.25833 0.25928 0.26419 0.27388 Eigenvalues --- 0.28069 0.28737 0.30717 0.31955 0.32135 Eigenvalues --- 0.33018 0.33677 0.34274 0.34443 0.34453 Eigenvalues --- 0.34589 0.34669 0.34904 0.35208 0.35343 Eigenvalues --- 0.35366 0.35393 0.35469 0.35552 0.35568 Eigenvalues --- 0.35731 0.35928 0.35977 0.36210 0.36321 Eigenvalues --- 0.37422 0.40800 0.41869 0.42340 0.42720 Eigenvalues --- 0.43301 0.44620 0.45037 0.45634 0.46146 Eigenvalues --- 0.46556 0.46655 0.47185 0.47436 0.47700 Eigenvalues --- 0.48818 0.49391 0.49707 0.50029 0.52289 Eigenvalues --- 0.53113 0.53815 0.55305 0.56526 0.61280 Eigenvalues --- 0.63303 0.66877 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-6.84401465D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38261808D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 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2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 -0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 -0.00000 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0.00000 0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 -0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13051 -0.00000 0.00000 -0.00000 -0.00000 3.13051 D88 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D89 -2.96778 0.00000 0.00000 0.00001 0.00001 -2.96777 D90 0.17585 0.00000 0.00000 0.00001 0.00001 0.17586 D91 0.18837 0.00000 0.00000 0.00001 0.00001 0.18838 D92 -2.95119 0.00000 0.00000 0.00001 0.00001 -2.95118 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 -0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02244 0.00000 0.00000 0.00000 0.00000 0.02244 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.170075D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632914 2.627161 2 9 0 -3.562643 -1.018305 1.751370 3 9 0 -6.953615 -0.906259 -1.480891 4 8 0 -0.769908 0.275712 -1.203489 5 7 0 -2.138941 1.986193 0.764079 6 7 0 1.556365 -1.068367 0.257617 7 7 0 -1.855383 2.696719 -0.349252 8 7 0 -3.726557 3.486155 0.631550 9 7 0 8.613724 0.927758 -1.745961 10 6 0 -1.497855 -0.216109 -0.101699 11 6 0 -0.873059 -1.582476 0.305145 12 6 0 -1.381969 0.793747 1.068181 13 6 0 -2.971752 -0.418649 -0.466330 14 6 0 -0.802271 -2.536186 -0.888775 15 6 0 0.489349 -1.405871 0.914314 16 6 0 -3.934341 -0.803532 0.467699 17 6 0 -3.417780 -0.208111 -1.772175 18 6 0 2.655958 -0.964148 1.077937 19 6 0 -5.274487 -0.974052 0.158760 20 6 0 -4.752331 -0.368042 -2.134224 21 6 0 -3.261085 2.458887 1.325339 22 6 0 2.411910 -1.233579 2.402324 23 6 0 -5.660338 -0.748622 -1.156073 24 6 0 3.943102 -0.572113 0.491570 25 6 0 -2.836264 3.584667 -0.383313 26 6 0 5.139616 -0.645040 1.221755 27 6 0 3.982978 -0.109290 -0.832949 28 6 0 6.342533 -0.258828 0.652482 29 6 0 5.180511 0.278081 -1.414073 30 6 0 6.367937 0.206270 -0.671331 31 6 0 7.605673 0.603739 -1.263614 32 1 0 -1.531020 -2.008842 1.069245 33 1 0 -0.331478 1.063786 1.198736 34 1 0 -1.765593 0.383496 2.000916 35 1 0 -0.133809 -2.135198 -1.652082 36 1 0 -1.794021 -2.674815 -1.327279 37 1 0 -0.424453 -3.511204 -0.570289 38 1 0 -0.985480 1.225356 -1.277952 39 1 0 -2.686375 0.083322 -2.517773 40 1 0 -5.988713 -1.269659 0.918527 41 1 0 -5.088771 -0.202653 -3.151980 42 1 0 -3.687197 2.036017 2.224044 43 1 0 3.095209 -1.209220 3.239883 44 1 0 -2.900725 4.328102 -1.165729 45 1 0 5.137245 -1.017439 2.241143 46 1 0 3.057531 -0.055965 -1.396254 47 1 0 7.264160 -0.319576 1.222248 48 1 0 5.204173 0.637879 -2.437765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545655 4.266736 6.301764 0.000000 5 N 4.998353 3.468239 6.048739 2.944710 0.000000 6 N 2.562172 5.332733 8.687257 3.058255 4.821009 7 N 5.869804 4.596603 6.344606 2.787337 1.350837 8 N 7.094577 4.644462 5.845477 4.734562 2.188144 9 N 9.345231 12.817270 15.677241 9.421889 11.092357 10 C 3.815787 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373409 2.395721 3.814246 12 C 3.593746 2.916440 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952739 4.110230 6.391111 2.829641 4.997052 15 C 1.749184 4.155660 7.834815 2.983042 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233252 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255193 9.944588 4.298688 5.638624 19 C 6.554718 2.338541 2.347876 4.869175 4.354436 20 C 7.394373 4.115342 2.358425 4.140094 4.557674 21 C 5.884003 3.516149 5.730088 4.167395 1.340768 22 C 1.712529 6.013765 10.143941 5.040220 5.810424 23 C 7.505944 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623804 11.078840 5.079813 6.603820 25 C 7.016583 5.125607 6.190773 3.986439 2.087555 26 C 4.702765 8.726347 12.394303 6.453841 7.753079 27 C 4.966843 8.027541 10.984719 4.782829 6.664791 28 C 6.077139 9.994843 13.481765 7.370019 8.774279 29 C 6.285550 9.388471 12.191969 5.954145 7.825367 30 C 6.759511 10.294926 13.392418 7.157992 8.808831 31 C 8.184059 11.681286 14.638994 8.382218 10.048891 32 H 2.797431 2.360922 6.092899 3.311163 4.052530 33 H 3.241594 3.883418 7.410409 2.565924 2.075255 34 H 3.293327 2.292751 6.379813 3.357263 2.058590 35 H 4.400726 4.958613 6.931764 2.533446 5.181144 36 H 4.822403 3.917925 5.456445 3.125658 5.120326 37 H 3.893450 4.631726 7.088363 3.854999 5.911124 38 H 5.145166 4.566463 6.340631 0.976646 2.465611 39 H 6.426973 4.495221 4.501525 2.331780 3.832904 40 H 6.972899 2.577328 2.611570 5.841835 5.044320 41 H 8.347080 5.199730 2.601008 4.762145 5.369177 42 H 5.780785 3.093189 5.749175 4.832932 2.128633 43 H 2.449400 6.824889 11.106590 6.073525 6.613365 44 H 7.958272 6.126310 6.627502 4.578610 3.128740 45 H 4.435313 8.713664 12.651276 6.959324 8.009145 46 H 4.893346 7.393263 10.047547 3.846617 5.986716 47 H 6.780769 10.862222 14.484346 8.413372 9.692513 48 H 7.109452 9.856412 12.292752 6.110994 8.123489 6 7 8 9 10 6 N 0.000000 7 N 5.117048 0.000000 8 N 6.985181 2.255322 0.000000 9 N 7.602970 10.708978 12.824994 0.000000 10 C 3.191192 2.945110 4.383095 10.308057 0.000000 11 C 2.483680 4.438998 5.825806 10.025336 1.556551 12 C 3.571874 2.419616 3.596777 10.385144 1.549792 13 C 4.631422 3.311420 4.125841 11.733436 1.531781 14 C 3.005307 5.365019 6.865234 10.069490 2.546780 15 C 1.297568 4.891381 6.464189 8.861623 2.529189 16 C 5.501102 4.152256 4.297840 12.858911 2.570165 17 C 5.440792 3.592190 4.418239 12.085031 2.544930 18 C 1.375824 5.982559 7.793648 6.859204 4.382381 19 C 6.832218 5.042114 4.744793 14.146634 3.860735 20 C 6.783141 4.579431 4.853509 13.434331 3.840033 21 C 6.065424 2.199277 1.324118 12.360757 3.507281 22 C 2.314956 6.420919 7.943067 7.768020 4.753066 23 C 7.360812 5.196058 4.986827 14.384264 4.326840 24 C 2.448983 6.709297 8.678295 5.391741 5.484771 25 C 6.430918 1.323533 1.353615 11.832928 4.039374 26 C 3.734763 7.909830 9.799190 4.832231 6.781705 27 C 2.828006 6.495699 8.631854 4.832480 5.530430 28 C 4.870183 8.771804 10.742994 3.509818 7.876693 29 C 4.212114 7.515813 9.685668 3.509869 6.824010 30 C 5.063484 8.598201 10.693641 2.592090 7.897693 31 C 6.457880 9.732841 11.845649 1.163535 9.213925 32 H 3.327939 4.925409 5.933545 10.929997 2.141520 33 H 2.999289 2.717540 4.209053 9.418407 2.165571 34 H 4.022735 3.298841 3.917529 11.048327 2.202771 35 H 2.764374 5.292315 7.051413 9.268756 2.819080 36 H 4.039511 5.460190 6.747537 11.021568 2.763150 37 H 3.252156 6.374537 7.830156 10.137812 3.497059 38 H 3.752347 1.945282 4.033722 9.615212 1.929745 39 H 5.199040 3.496122 4.751788 11.357860 2.709179 40 H 7.576643 5.867183 5.274227 15.005309 4.724261 41 H 7.518819 5.168794 5.456925 13.820748 4.711589 42 H 6.403044 3.227062 2.154179 12.973120 3.908244 43 H 3.358837 7.255798 8.682536 7.738173 5.766166 44 H 7.142369 2.102567 2.149672 12.020047 4.873403 45 H 4.093858 8.330784 10.071749 5.636195 7.082061 46 H 2.452294 5.728019 7.917225 5.653431 4.738465 47 H 5.836963 9.733125 11.645960 3.491050 8.862079 48 H 4.845912 7.644477 9.863636 3.491083 7.148683 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827791 4.486793 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403991 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851630 5.829162 20 C 4.740688 4.792128 2.440265 4.674930 6.151900 21 C 4.803757 2.523866 3.402058 5.991563 5.401023 22 C 3.912916 4.503721 6.154438 4.781117 2.437232 23 C 5.074299 5.062672 2.795197 5.183402 6.522050 24 C 4.924530 5.527606 6.982573 5.318035 3.578027 25 C 5.570235 3.465695 4.006468 6.469735 6.135879 26 C 6.153960 6.680176 8.288255 6.583068 4.722115 27 C 5.200638 5.763022 6.971254 5.365776 4.115762 28 C 7.344213 7.806961 9.382600 7.655720 5.970262 29 C 6.562248 7.035171 8.236688 6.632474 5.501280 30 C 7.522310 7.964425 9.362817 7.679859 6.298498 31 C 8.895473 9.287145 10.656587 8.982937 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617988 34 H 2.745415 1.088793 2.861042 4.219342 3.076898 35 H 2.163962 4.187654 3.522282 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165093 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786057 3.728875 39 H 3.745913 3.881396 2.131157 3.614596 4.907355 40 H 5.161783 5.049963 3.426966 5.636454 6.479495 41 H 5.623864 5.704642 3.426534 5.379736 7.006989 42 H 4.969410 2.862400 3.711517 6.238388 5.568260 43 H 4.949662 5.364073 7.153253 5.830694 3.498206 44 H 6.419489 4.448443 4.798526 7.183222 6.978369 45 H 6.339646 6.867051 8.569994 6.883374 4.849154 46 H 4.546926 5.148262 6.111346 4.615961 3.708980 47 H 8.285550 8.718875 10.374730 8.627693 6.868256 48 H 7.027537 7.462788 8.476352 6.967885 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620440 6.751668 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439795 4.090479 6.840305 4.147260 4.709981 22 C 6.648505 7.243156 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880878 7.709710 1.467739 9.232349 9.085538 25 C 4.602856 4.080718 7.279524 5.198143 4.728732 26 C 9.106614 9.076538 2.508201 10.473383 10.449398 27 C 8.053422 7.460773 2.478558 9.350506 8.835490 28 C 10.292959 10.057100 3.777476 11.649484 11.440003 29 C 9.369711 8.619468 3.758539 10.646531 9.979851 30 C 10.414127 9.856157 4.267154 11.731507 11.230773 31 C 11.753714 11.065001 5.695683 13.054160 12.426688 32 H 2.755102 3.856964 4.315350 3.989150 4.830247 33 H 4.123337 4.468702 3.612739 5.446804 5.718627 34 H 2.909168 4.161242 4.713613 4.189130 5.156045 35 H 4.550918 3.809535 4.075188 5.572610 4.968506 36 H 3.362235 2.986496 5.339827 4.149043 3.837181 37 H 4.552827 4.616814 4.323548 5.521910 5.572781 38 H 3.982395 2.866212 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524327 3.870426 2.149189 40 H 2.154289 3.869942 8.651536 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347964 4.591129 7.109864 3.980629 5.090041 43 H 7.567309 8.279007 2.219687 8.921907 9.548428 44 H 5.483622 4.605687 7.994916 5.958344 5.140058 45 H 9.245785 9.484208 2.740926 10.618021 10.833710 46 H 7.274576 6.487998 2.666023 8.525461 7.850856 47 H 11.234323 11.094271 4.655301 12.600676 12.476551 48 H 9.697001 8.688889 4.628180 10.915245 10.011792 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711893 8.835076 0.000000 24 C 7.860181 2.536349 9.745355 0.000000 25 C 2.089820 7.649745 5.229717 8.000253 0.000000 26 C 8.956387 3.029934 11.059105 1.403614 9.169587 27 C 7.983119 3.768192 9.669887 1.403619 7.768497 28 C 10.003409 4.411563 12.148238 2.425141 10.004781 29 C 9.138973 4.951278 10.892414 2.426002 8.732964 30 C 10.088560 5.212549 12.075852 2.799651 9.808865 31 C 11.323899 6.617402 13.335198 4.228206 10.894719 32 H 4.797845 4.233772 4.857105 5.688929 5.924604 33 H 3.247296 3.775274 6.101369 4.631230 3.889945 34 H 2.645779 4.497509 5.139778 5.981681 4.132600 35 H 6.304800 4.871530 5.719366 4.864121 6.452123 36 H 5.961841 5.803184 4.322956 6.375276 6.415486 37 H 6.876182 4.697761 5.948908 5.370413 7.496878 38 H 3.671118 5.579700 5.075997 5.536517 3.129238 39 H 4.554460 7.206531 3.375028 7.309973 4.103389 40 H 4.637618 8.530734 2.164087 9.965430 5.932723 41 H 5.520019 9.390064 2.146722 9.746111 5.204142 42 H 1.080769 6.922510 4.803404 8.247744 3.149717 43 H 7.584389 1.081201 9.807965 2.945853 8.443416 44 H 3.135163 8.478643 5.778294 8.578853 1.081215 45 H 9.135398 2.738640 11.322595 2.164555 9.573087 46 H 7.325057 4.028994 8.748640 2.148144 7.001219 47 H 10.886289 5.076644 13.148504 3.409853 10.947124 48 H 9.441272 5.892839 11.027362 3.411068 8.806416 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810330 6.134396 8.076452 7.512758 8.386290 33 H 5.731796 4.911047 6.825696 6.150295 7.008185 34 H 7.024734 6.428040 8.244547 7.740906 8.563097 35 H 6.187771 4.660817 7.125642 5.841451 6.979759 36 H 7.661127 6.340346 8.715501 7.574379 8.680350 37 H 6.510390 5.573819 7.606919 6.818084 7.743797 38 H 6.874861 5.163805 7.721991 6.239815 7.448440 39 H 8.704062 6.881569 9.575425 7.946318 9.241484 40 H 11.149968 10.190620 12.375467 11.514689 12.545629 41 H 11.133065 9.363933 12.047896 10.426388 11.729322 42 H 9.279293 8.531069 10.408247 9.744869 10.622471 43 H 2.927582 4.311141 4.259460 5.312236 5.292632 44 H 9.750861 8.196740 10.477769 9.042716 10.155886 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323051 3.301017 0.000000 34 H 9.926041 2.578045 1.778475 0.000000 35 H 8.219018 3.061664 4.289491 4.727677 0.000000 36 H 9.955260 2.501203 4.743092 4.520061 1.775665 37 H 9.049662 2.483879 4.905979 4.855764 1.774301 38 H 8.613624 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310301 4.507692 4.621309 3.490966 40 H 13.895275 4.521077 6.125993 4.662535 6.452681 41 H 12.859436 5.808498 6.569964 6.159498 5.525945 42 H 11.905633 4.726896 3.641063 2.544244 6.711927 43 H 6.626657 5.172335 4.590754 5.263001 5.934248 44 H 11.147415 6.857701 4.779904 5.184215 7.047454 45 H 4.583086 6.842659 5.943488 7.047659 6.647601 46 H 4.597651 5.563022 4.412845 5.915777 3.817500 47 H 2.673696 8.957244 7.720620 9.090494 8.141757 48 H 2.673387 8.041584 6.636940 8.267057 6.066407 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133830 4.672216 2.394669 0.000000 40 H 4.961204 6.180784 6.006826 4.954205 0.000000 41 H 4.505163 6.274352 4.731616 2.501101 4.303187 42 H 6.195801 7.016086 4.496713 5.224892 4.234247 43 H 6.849197 5.674906 6.556677 8.261233 9.376032 44 H 7.091667 8.242645 3.647985 4.460059 6.724189 45 H 7.970130 6.712340 7.409583 9.223231 11.207135 46 H 5.513681 4.974445 4.242843 5.854029 9.416251 47 H 9.700406 8.515542 8.757533 10.637821 13.290356 48 H 7.821881 7.237664 6.324721 7.910415 11.839936 41 42 43 44 45 41 H 0.000000 42 H 5.989799 0.000000 43 H 10.432957 7.587129 0.000000 44 H 5.409296 4.166864 9.274835 0.000000 45 H 11.589696 9.337809 2.281266 10.236726 0.000000 46 H 8.334646 7.935635 4.777570 7.400946 4.298872 47 H 13.105054 11.246540 4.716193 11.429271 2.459457 48 H 10.351873 10.136258 6.332076 8.995843 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1771536634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228947779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1519 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001256 -0.000001720 -0.000001431 2 9 0.000000854 -0.000001210 0.000001047 3 9 -0.000000591 0.000000891 0.000002712 4 8 -0.000000584 0.000000768 0.000000601 5 7 0.000000597 -0.000000506 0.000002042 6 7 0.000000194 -0.000000155 -0.000001412 7 7 -0.000000340 0.000000188 0.000002835 8 7 0.000000137 -0.000000308 0.000003978 9 7 -0.000000795 0.000001231 -0.000003405 10 6 0.000000047 0.000000079 0.000000577 11 6 0.000000207 -0.000000225 -0.000000580 12 6 0.000000445 -0.000000670 0.000001224 13 6 -0.000000127 0.000000264 0.000001144 14 6 -0.000000374 0.000000544 -0.000001278 15 6 0.000000328 -0.000000651 -0.000001072 16 6 0.000000173 -0.000000394 0.000001417 17 6 -0.000000906 0.000001127 0.000001383 18 6 0.000000658 -0.000000680 -0.000001775 19 6 0.000000078 -0.000000175 0.000001829 20 6 -0.000000997 0.000001326 0.000002065 21 6 0.000000583 -0.000000995 0.000003256 22 6 0.000001161 -0.000001544 -0.000002017 23 6 -0.000000567 0.000000693 0.000002106 24 6 0.000000196 -0.000000301 -0.000002200 25 6 -0.000000037 0.000000076 0.000003709 26 6 0.000000474 -0.000000756 -0.000002830 27 6 -0.000000378 0.000000533 -0.000001828 28 6 0.000000332 -0.000000416 -0.000002950 29 6 -0.000000817 0.000000956 -0.000002294 30 6 -0.000000339 0.000000484 -0.000002803 31 6 -0.000000455 0.000000938 -0.000003191 32 1 0.000000529 -0.000000736 -0.000000588 33 1 0.000000541 -0.000000824 0.000000881 34 1 0.000000942 -0.000001363 0.000001119 35 1 -0.000000735 0.000001073 -0.000001323 36 1 -0.000000592 0.000000841 -0.000000891 37 1 -0.000000222 0.000000362 -0.000002078 38 1 -0.000000601 0.000000811 0.000001293 39 1 -0.000001157 0.000001615 0.000001348 40 1 0.000000454 -0.000000686 0.000001998 41 1 -0.000001452 0.000002003 0.000002291 42 1 0.000000988 -0.000001547 0.000003165 43 1 0.000001521 -0.000002116 -0.000002221 44 1 -0.000000600 0.000000729 0.000004240 45 1 0.000001086 -0.000001402 -0.000003047 46 1 -0.000000615 0.000000925 -0.000001449 47 1 0.000000608 -0.000000715 -0.000003582 48 1 -0.000001110 0.000001636 -0.000002015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004240 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000040 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 67 Trust test= 0.00D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00103 0.00224 0.00353 0.00381 0.00645 Eigenvalues --- 0.00685 0.01024 0.01256 0.01467 0.01540 Eigenvalues --- 0.01821 0.01908 0.01926 0.02049 0.02062 Eigenvalues --- 0.02123 0.02130 0.02165 0.02172 0.02178 Eigenvalues --- 0.02184 0.02197 0.02207 0.02221 0.02226 Eigenvalues --- 0.02245 0.02255 0.02267 0.02271 0.02438 Eigenvalues --- 0.02482 0.02511 0.02775 0.03249 0.04065 Eigenvalues --- 0.04902 0.05118 0.05434 0.05625 0.05654 Eigenvalues --- 0.05680 0.05939 0.06274 0.06706 0.06910 Eigenvalues --- 0.07883 0.08527 0.08719 0.09200 0.12699 Eigenvalues --- 0.14378 0.15017 0.15686 0.15969 0.15998 Eigenvalues --- 0.16000 0.16006 0.16007 0.16011 0.16025 Eigenvalues --- 0.16068 0.16119 0.16261 0.16339 0.17311 Eigenvalues --- 0.17916 0.20186 0.20773 0.21884 0.22063 Eigenvalues --- 0.22556 0.22777 0.23177 0.23981 0.24222 Eigenvalues --- 0.24579 0.24736 0.24965 0.25009 0.25209 Eigenvalues --- 0.25369 0.25859 0.25979 0.26463 0.27472 Eigenvalues --- 0.28077 0.28755 0.30729 0.32003 0.32220 Eigenvalues --- 0.33074 0.33734 0.34291 0.34453 0.34462 Eigenvalues --- 0.34599 0.34697 0.34899 0.35277 0.35343 Eigenvalues --- 0.35367 0.35422 0.35474 0.35551 0.35596 Eigenvalues --- 0.35738 0.35935 0.35985 0.36188 0.36350 Eigenvalues --- 0.37465 0.41211 0.42121 0.42342 0.42768 Eigenvalues --- 0.43317 0.44694 0.45039 0.45633 0.46191 Eigenvalues --- 0.46562 0.46909 0.47378 0.47477 0.47742 Eigenvalues --- 0.49218 0.49355 0.49794 0.50362 0.52326 Eigenvalues --- 0.52932 0.53833 0.55442 0.56596 0.61452 Eigenvalues --- 0.63306 0.67122 1.26401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.51042606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02945815D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53369 R10 2.45205 0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50222 0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 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0.00000 -0.00968 D29 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.93661 -0.00000 0.00000 -0.00002 -0.00002 -0.93663 D31 1.22120 -0.00000 0.00000 -0.00002 -0.00002 1.22118 D32 -3.01189 -0.00000 0.00000 -0.00002 -0.00002 -3.01191 D33 -3.00727 -0.00000 0.00000 -0.00001 -0.00001 -3.00729 D34 -0.84946 -0.00000 0.00000 -0.00002 -0.00002 -0.84948 D35 1.20064 -0.00000 0.00000 -0.00001 -0.00001 1.20062 D36 1.16884 -0.00000 0.00000 -0.00001 -0.00001 1.16883 D37 -2.95654 0.00000 0.00000 -0.00002 -0.00002 -2.95655 D38 -0.90643 -0.00000 0.00000 -0.00002 -0.00002 -0.90645 D39 1.23629 -0.00000 0.00000 0.00000 0.00000 1.23629 D40 -0.84481 -0.00000 0.00000 0.00001 0.00001 -0.84481 D41 -2.95509 -0.00000 0.00000 0.00001 0.00001 -2.95508 D42 -2.98970 0.00000 0.00000 0.00000 0.00000 -2.98969 D43 1.21239 -0.00000 0.00000 0.00000 0.00000 1.21239 D44 -0.89788 0.00000 0.00000 0.00000 0.00000 -0.89788 D45 -0.88608 -0.00000 0.00000 0.00000 0.00000 -0.88608 D46 -2.96718 -0.00000 0.00000 0.00001 0.00001 -2.96717 D47 1.20573 0.00000 0.00000 0.00001 0.00001 1.20574 D48 -3.05714 -0.00000 0.00000 -0.00000 -0.00000 -3.05714 D49 0.07309 -0.00000 0.00000 -0.00000 -0.00000 0.07309 D50 1.15562 -0.00000 0.00000 -0.00000 -0.00000 1.15562 D51 -1.99733 -0.00000 0.00000 0.00000 0.00000 -1.99733 D52 -0.95590 0.00000 0.00000 -0.00000 -0.00000 -0.95590 D53 2.17433 -0.00000 0.00000 -0.00000 -0.00000 2.17433 D54 1.11578 -0.00000 0.00000 -0.00001 -0.00001 1.11577 D55 -0.98279 -0.00000 0.00000 -0.00001 -0.00001 -0.98279 D56 -3.07506 -0.00000 0.00000 -0.00001 -0.00001 -3.07507 D57 -1.05358 0.00000 0.00000 -0.00001 -0.00001 -1.05359 D58 3.13104 0.00000 0.00000 -0.00001 -0.00001 3.13104 D59 1.03877 0.00000 0.00000 -0.00001 -0.00001 1.03876 D60 -3.12177 -0.00000 0.00000 -0.00001 -0.00001 -3.12178 D61 1.06285 -0.00000 0.00000 -0.00001 -0.00001 1.06284 D62 -1.02942 -0.00000 0.00000 -0.00001 -0.00001 -1.02943 D63 1.87915 -0.00000 0.00000 -0.00005 -0.00005 1.87910 D64 -1.25134 -0.00000 0.00000 -0.00005 -0.00005 -1.25139 D65 -2.23766 -0.00000 0.00000 -0.00005 -0.00005 -2.23771 D66 0.91503 -0.00000 0.00000 -0.00005 -0.00005 0.91498 D67 -0.15531 -0.00000 0.00000 -0.00005 -0.00005 -0.15536 D68 2.99739 -0.00000 0.00000 -0.00005 -0.00005 2.99734 D69 -0.00735 -0.00000 0.00000 0.00000 0.00000 -0.00735 D70 3.12620 -0.00000 0.00000 0.00000 0.00000 3.12620 D71 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D72 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D73 -3.12841 0.00000 0.00000 -0.00000 -0.00000 -3.12841 D74 0.01975 0.00000 0.00000 -0.00000 -0.00000 0.01975 D75 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13253 -0.00000 0.00000 -0.00000 -0.00000 -3.13253 D77 3.13663 0.00000 0.00000 -0.00000 -0.00000 3.13663 D78 -0.00260 0.00000 0.00000 -0.00000 -0.00000 -0.00260 D79 0.00293 -0.00000 0.00000 -0.00000 -0.00000 0.00293 D80 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D81 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D82 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13572 0.00000 0.00000 -0.00000 -0.00000 3.13572 D84 -0.00595 0.00000 0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12643 -0.00000 0.00000 -0.00001 -0.00001 -3.12644 D87 3.13051 0.00000 0.00000 0.00001 0.00001 3.13052 D88 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96777 -0.00000 0.00000 -0.00010 -0.00010 -2.96786 D90 0.17586 -0.00000 0.00000 -0.00010 -0.00010 0.17576 D91 0.18838 -0.00000 0.00000 -0.00011 -0.00011 0.18828 D92 -2.95118 -0.00000 0.00000 -0.00011 -0.00011 -2.95128 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13173 -0.00000 0.00000 -0.00001 -0.00001 -3.13174 D102 0.02244 -0.00000 0.00000 -0.00001 -0.00001 0.02243 D103 0.00783 0.00000 0.00000 -0.00001 -0.00001 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00001 -0.00001 -3.12119 D105 3.13345 0.00000 0.00000 0.00001 0.00001 3.13346 D106 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00001 0.00001 3.12494 D112 -0.01042 0.00000 0.00000 0.00001 0.00001 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000598 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-3.351786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632841 2.627165 2 9 0 -3.562657 -1.018353 1.751344 3 9 0 -6.953588 -0.906277 -1.480959 4 8 0 -0.769902 0.275781 -1.203442 5 7 0 -2.138993 1.986189 0.764146 6 7 0 1.556380 -1.068356 0.257611 7 7 0 -1.855430 2.696749 -0.349162 8 7 0 -3.726651 3.486106 0.631615 9 7 0 8.613767 0.927612 -1.746019 10 6 0 -1.497858 -0.216079 -0.101677 11 6 0 -0.873048 -1.582449 0.305139 12 6 0 -1.382003 0.793749 1.068229 13 6 0 -2.971747 -0.418631 -0.466333 14 6 0 -0.802249 -2.536133 -0.888801 15 6 0 0.489359 -1.405840 0.914310 16 6 0 -3.934342 -0.803553 0.467673 17 6 0 -3.417762 -0.208065 -1.772178 18 6 0 2.655970 -0.964120 1.077934 19 6 0 -5.274482 -0.974087 0.158713 20 6 0 -4.752305 -0.368007 -2.134248 21 6 0 -3.261166 2.458835 1.325390 22 6 0 2.411912 -1.233516 2.402326 23 6 0 -5.660320 -0.748628 -1.156120 24 6 0 3.943119 -0.572114 0.491560 25 6 0 -2.836336 3.584669 -0.383224 26 6 0 5.139614 -0.644917 1.221788 27 6 0 3.983021 -0.109446 -0.833012 28 6 0 6.342538 -0.258742 0.652503 29 6 0 5.180559 0.277888 -1.414150 30 6 0 6.367967 0.206197 -0.671366 31 6 0 7.605710 0.603626 -1.263662 32 1 0 -1.531003 -2.008839 1.069230 33 1 0 -0.331519 1.063805 1.198801 34 1 0 -1.765629 0.383471 2.000952 35 1 0 -0.133797 -2.135118 -1.652104 36 1 0 -1.793998 -2.674769 -1.327303 37 1 0 -0.424413 -3.511151 -0.570338 38 1 0 -0.985489 1.225422 -1.277888 39 1 0 -2.686352 0.083400 -2.517760 40 1 0 -5.988713 -1.269726 0.918462 41 1 0 -5.088734 -0.202596 -3.152004 42 1 0 -3.687286 2.035929 2.224075 43 1 0 3.095205 -1.209148 3.239889 44 1 0 -2.900800 4.328122 -1.165623 45 1 0 5.137227 -1.017185 2.241224 46 1 0 3.057588 -0.056213 -1.396349 47 1 0 7.264150 -0.319394 1.222303 48 1 0 5.204241 0.637562 -2.437884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454876 0.000000 3 F 8.771112 4.686017 0.000000 4 O 4.545615 4.266734 6.301765 0.000000 5 N 4.998304 3.468234 6.048734 2.944708 0.000000 6 N 2.562172 5.332755 8.687258 3.058262 4.821058 7 N 5.869750 4.596600 6.344603 2.787338 1.350836 8 N 7.094532 4.644442 5.845436 4.734553 2.188144 9 N 9.345236 12.817317 15.677243 9.421917 11.092491 10 C 3.815760 2.888032 5.669549 1.409159 2.451670 11 C 2.840282 3.105433 6.373408 2.395720 3.814247 12 C 3.593700 2.916439 6.358539 2.409034 1.444788 13 C 4.998370 2.372115 4.137913 2.423563 2.826785 14 C 3.952762 4.110216 6.391092 2.829647 4.997050 15 C 1.749185 4.155671 7.834816 2.983028 4.293791 16 C 5.235002 1.353551 3.594936 3.737816 3.330741 17 C 6.233239 3.618393 3.615851 2.751132 3.589281 18 C 2.536737 6.255217 9.944591 4.298677 5.638657 19 C 6.554722 2.338542 2.347876 4.869175 4.354431 20 C 7.394366 4.115342 2.358425 4.140096 4.557667 21 C 5.883961 3.516130 5.730057 4.167387 1.340769 22 C 1.712529 6.013780 10.143943 5.040187 5.810411 23 C 7.505944 3.595314 1.342728 4.996782 4.854522 24 C 3.975738 7.623835 11.078842 5.079816 6.603885 25 C 7.016532 5.125596 6.190750 3.986433 2.087555 26 C 4.702765 8.726363 12.394301 6.453821 7.753082 27 C 4.966847 8.027594 10.984726 4.782876 6.664957 28 C 6.077140 9.994866 13.481763 7.370010 8.774311 29 C 6.285555 9.388526 12.191975 5.954192 7.825542 30 C 6.759515 10.294967 13.392419 7.158012 8.808941 31 C 8.184063 11.681331 14.638996 8.382243 10.049016 32 H 2.797439 2.360923 6.092909 3.311163 4.052526 33 H 3.241536 3.883418 7.410408 2.565917 2.075255 34 H 3.293289 2.292755 6.379818 3.357262 2.058590 35 H 4.400749 4.958599 6.931731 2.533449 5.181143 36 H 4.822421 3.917899 5.456422 3.125677 5.120323 37 H 3.893491 4.631719 7.088352 3.855001 5.911123 38 H 5.145120 4.566461 6.340630 0.976646 2.465612 39 H 6.426956 4.495222 4.501524 2.331785 3.832899 40 H 6.972910 2.577329 2.611570 5.841836 5.044317 41 H 8.347071 5.199730 2.601007 4.762147 5.369169 42 H 5.780749 3.093161 5.749138 4.832920 2.128633 43 H 2.449397 6.824903 11.106592 6.073488 6.613343 44 H 7.958219 6.126300 6.627478 4.578605 3.128740 45 H 4.435313 8.713665 12.651275 6.959286 8.009082 46 H 4.893351 7.393330 10.047558 3.846702 5.986953 47 H 6.780769 10.862236 14.484341 8.413350 9.692508 48 H 7.109458 9.856479 12.292760 6.111065 8.123723 6 7 8 9 10 6 N 0.000000 7 N 5.117092 0.000000 8 N 6.985229 2.255322 0.000000 9 N 7.602969 10.709115 12.825169 0.000000 10 C 3.191212 2.945110 4.383082 10.308096 0.000000 11 C 2.483680 4.439000 5.825796 10.025333 1.556552 12 C 3.571922 2.419615 3.596775 10.385246 1.549792 13 C 4.631433 3.311418 4.125814 11.733461 1.531780 14 C 3.005288 5.365021 6.865214 10.069444 2.546780 15 C 1.297568 4.891383 6.464193 8.861623 2.529188 16 C 5.501116 4.152254 4.297812 12.858943 2.570164 17 C 5.440793 3.592186 4.418204 12.085038 2.544930 18 C 1.375824 5.982582 7.793687 6.859206 4.382389 19 C 6.832228 5.042112 4.744759 14.146657 3.860734 20 C 6.783140 4.579427 4.853468 13.434330 3.840033 21 C 6.065474 2.199278 1.324117 12.360915 3.507270 22 C 2.314955 6.420894 7.943061 7.768027 4.753053 23 C 7.360816 5.196056 4.986787 14.384273 4.326840 24 C 2.448982 6.709355 8.678372 5.391743 5.484790 25 C 6.430961 1.323533 1.353616 11.833090 4.039366 26 C 3.734770 7.909820 9.799200 4.832232 6.781703 27 C 2.827995 6.495872 8.632043 4.832482 5.530484 28 C 4.870187 8.771826 10.743039 3.509818 7.876700 29 C 4.212106 7.515998 9.685877 3.509871 6.824064 30 C 5.063483 8.598310 10.693778 2.592091 7.897726 31 C 6.457879 9.732967 11.845809 1.163535 9.213961 32 H 3.327937 4.925408 5.933531 10.929993 2.141521 33 H 2.999351 2.717536 4.209058 9.418527 2.165570 34 H 4.022782 3.298841 3.917529 11.048427 2.202774 35 H 2.764361 5.292317 7.051393 9.268712 2.819077 36 H 4.039499 5.460196 6.747510 11.021527 2.763153 37 H 3.252120 6.374540 7.830139 10.137729 3.497060 38 H 3.752369 1.945285 4.033716 9.615277 1.929745 39 H 5.199038 3.496118 4.751757 11.357859 2.709181 40 H 7.576654 5.867181 5.274195 15.005338 4.724260 41 H 7.518813 5.168789 5.456882 13.820734 4.711588 42 H 6.403092 3.227062 2.154180 12.973277 3.908229 43 H 3.358837 7.255763 8.682524 7.738187 5.766150 44 H 7.142410 2.102567 2.149672 12.020216 4.873396 45 H 4.093874 8.330705 10.071683 5.636193 7.082041 46 H 2.452274 5.728276 7.917485 5.653433 4.738546 47 H 5.836970 9.733106 11.645963 3.491049 8.862075 48 H 4.845900 7.644734 9.863917 3.491085 7.148755 11 12 13 14 15 11 C 0.000000 12 C 2.547089 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905662 3.060885 0.000000 15 C 1.502808 2.892037 3.854868 2.489382 0.000000 16 C 3.163008 3.070257 1.395393 3.827776 4.486799 17 C 3.560864 3.635362 1.395886 3.611255 4.890549 18 C 3.665175 4.404023 5.861187 4.277680 2.217227 19 C 4.445691 4.370796 2.449857 4.851612 5.829167 20 C 4.740687 4.792126 2.440265 4.674917 6.151897 21 C 4.803748 2.523865 3.402035 5.991546 5.401031 22 C 3.912916 4.503711 6.154432 4.781126 2.437232 23 C 5.074299 5.062672 2.795197 5.183385 6.522051 24 C 4.924530 5.527662 6.982585 5.318015 3.578027 25 C 5.570229 3.465694 4.006452 6.469724 6.135879 26 C 6.153967 6.680182 8.288253 6.583086 4.722121 27 C 5.200628 5.763155 6.971287 5.365699 4.115756 28 C 7.344218 7.806990 9.382604 7.655723 5.970267 29 C 6.562238 7.035307 8.236722 6.632397 5.501275 30 C 7.522308 7.964512 9.362837 7.679821 6.298498 31 C 8.895471 9.287241 10.656610 8.982894 7.708695 32 H 1.094783 2.806546 2.638647 2.154765 2.114112 33 H 2.845091 1.092472 3.455588 4.187985 2.617999 34 H 2.745419 1.088793 2.861046 4.219344 3.076913 35 H 2.163963 4.187660 3.522264 1.090995 2.739827 36 H 2.169373 4.235438 2.686730 1.093193 3.442198 37 H 2.165092 4.704684 4.007918 1.093087 2.733403 38 H 3.225330 2.418228 2.703100 3.786061 3.728866 39 H 3.745916 3.881396 2.131159 3.614596 4.907349 40 H 5.161781 5.049964 3.426966 5.636435 6.479502 41 H 5.623864 5.704641 3.426534 5.379724 7.006984 42 H 4.969397 2.862397 3.711489 6.238364 5.568268 43 H 4.949661 5.364056 7.153245 5.830705 3.498206 44 H 6.419484 4.448441 4.798511 7.183213 6.978368 45 H 6.339665 6.867005 8.569982 6.883432 4.849168 46 H 4.546906 5.148451 6.111396 4.615837 3.708968 47 H 8.285559 8.718875 10.374725 8.627716 6.868262 48 H 7.027522 7.462964 8.476399 6.967777 6.135374 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620454 6.751664 0.000000 19 C 1.385825 2.786133 7.983554 0.000000 20 C 2.762021 1.392006 8.096666 2.428512 0.000000 21 C 3.439771 4.090453 6.840347 4.147232 4.709950 22 C 6.648511 7.243144 1.373373 8.011352 8.523827 23 C 2.370383 2.387635 8.613832 1.388700 1.387839 24 C 7.880897 7.709709 1.467738 9.232363 9.085534 25 C 4.602840 4.080696 7.279552 5.198126 4.728708 26 C 9.106621 9.076528 2.508201 10.473389 10.449389 27 C 8.053460 7.460787 2.478558 9.350534 8.835496 28 C 10.292971 10.057091 3.777477 11.649493 11.439994 29 C 9.369750 8.619482 3.758539 10.646559 9.979856 30 C 10.414154 9.856160 4.267156 11.731527 11.230770 31 C 11.753744 11.065006 5.695685 13.054182 12.426686 32 H 2.755108 3.856973 4.315351 3.989158 4.830257 33 H 4.123338 4.468698 3.612779 5.446804 5.718623 34 H 2.909174 4.161246 4.713650 4.189136 5.156049 35 H 4.550897 3.809512 4.075186 5.572584 4.968477 36 H 3.362211 2.986495 5.339823 4.149015 3.837172 37 H 4.552819 4.616810 4.323532 5.521900 5.572775 38 H 3.982394 2.866210 4.858416 5.029624 4.178669 39 H 3.355142 1.084345 6.524317 3.870426 2.149189 40 H 2.154289 3.869942 8.651552 1.083857 3.414797 41 H 3.846535 2.167048 8.857355 3.404489 1.084607 42 H 3.347931 4.591099 7.109910 3.980592 5.090006 43 H 7.567313 8.278993 2.219688 8.921915 9.548418 44 H 5.483608 4.605665 7.994940 5.958327 5.140033 45 H 9.245782 9.484192 2.740930 10.618022 10.833699 46 H 7.274627 6.488025 2.666021 8.525497 7.850869 47 H 11.234327 11.094257 4.655302 12.600680 12.476538 48 H 9.697050 8.688911 4.628180 10.915281 10.011802 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711863 8.835077 0.000000 24 C 7.860257 2.536350 9.745360 0.000000 25 C 2.089820 7.649726 5.229696 8.000319 0.000000 26 C 8.956401 3.029930 11.059103 1.403614 9.169582 27 C 7.983296 3.768200 9.669900 1.403619 7.768682 28 C 10.003455 4.411563 12.148238 2.425142 10.004811 29 C 9.139165 4.951286 10.892427 2.426003 8.733168 30 C 10.088688 5.212555 12.075859 2.799653 9.808991 31 C 11.324044 6.617409 13.335205 4.228208 10.894866 32 H 4.797831 4.233775 4.857115 5.688928 5.924596 33 H 3.247301 3.775257 6.101367 4.631301 3.889945 34 H 2.645779 4.497510 5.139783 5.981739 4.132599 35 H 6.304785 4.871542 5.719336 4.864106 6.452111 36 H 5.961816 5.803191 4.322934 6.375260 6.415475 37 H 6.876168 4.697776 5.948898 5.370373 7.496869 38 H 3.671113 5.579667 5.075997 5.536538 3.129234 39 H 4.554438 7.206512 3.375028 7.309965 4.103367 40 H 4.637593 8.530748 2.164087 9.965450 5.932707 41 H 5.519989 9.390052 2.146722 9.746100 5.204116 42 H 1.080769 6.922518 4.803367 8.247822 3.149717 43 H 7.584382 1.081201 9.807966 2.945858 8.443388 44 H 3.135163 8.478620 5.778273 8.578916 1.081215 45 H 9.135341 2.738630 11.322591 2.164556 9.573008 46 H 7.325298 4.029004 8.748661 2.148143 7.001485 47 H 10.886296 5.076641 13.148500 3.409853 10.947111 48 H 9.441524 5.892849 11.027380 3.411069 8.806698 26 27 28 29 30 26 C 0.000000 27 C 2.417983 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717231 2.451728 2.451552 1.428556 32 H 6.810337 6.134386 8.076457 7.512747 8.386286 33 H 5.731802 4.911215 6.825730 6.150462 7.008290 34 H 7.024746 6.428164 8.244581 7.741033 8.563182 35 H 6.187796 4.660735 7.125652 5.841370 6.979724 36 H 7.661145 6.340281 8.715506 7.574310 8.680317 37 H 6.510408 5.573695 7.606913 6.817958 7.743727 38 H 6.874841 5.163901 7.721989 6.239915 7.448490 39 H 8.704046 6.881577 9.575410 7.946325 9.241480 40 H 11.149980 10.190652 12.375482 11.514722 12.545654 41 H 11.133050 9.363928 12.047879 10.426379 11.729309 42 H 9.279314 8.531238 10.408300 9.745053 10.622599 43 H 2.927575 4.311158 4.259461 5.312255 5.292645 44 H 9.750852 8.196928 10.477795 9.042927 10.156013 45 H 1.085283 3.406921 2.133552 3.878253 3.390363 46 H 3.396475 1.084716 3.876816 2.149173 3.398981 47 H 2.149330 3.877397 1.085228 3.413060 2.159947 48 H 3.878418 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785034 0.000000 33 H 8.323166 3.301013 0.000000 34 H 9.926135 2.578042 1.778474 0.000000 35 H 8.218977 3.061665 4.289506 4.727683 0.000000 36 H 9.955222 2.501200 4.743098 4.520058 1.775665 37 H 9.049584 2.483882 4.905986 4.855767 1.774300 38 H 8.613683 4.033236 2.566668 3.473944 3.486925 39 H 10.381230 4.310312 4.507689 4.621313 3.490948 40 H 13.895303 4.521083 6.125993 4.662540 6.452654 41 H 12.859422 5.808509 6.569960 6.159502 5.525916 42 H 11.905778 4.726877 3.641069 2.544242 6.711906 43 H 6.626671 5.172337 4.590729 5.262994 5.934263 44 H 11.147566 6.857695 4.779903 5.184215 7.047443 45 H 4.583084 6.842678 5.943428 7.047622 6.647666 46 H 4.597652 5.563003 4.413082 5.915944 3.817355 47 H 2.673696 8.957253 7.720620 9.090501 8.141787 48 H 2.673388 8.041567 6.637153 8.267219 6.066289 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983417 4.821883 0.000000 39 H 3.133844 4.672218 2.394667 0.000000 40 H 4.961173 6.180772 6.006826 4.954205 0.000000 41 H 4.505158 6.274347 4.731613 2.501099 4.303187 42 H 6.195765 7.016066 4.496707 5.224867 4.234211 43 H 6.849205 5.674924 6.556638 8.261211 9.376047 44 H 7.091659 8.242637 3.647982 4.460037 6.724174 45 H 7.970185 6.712420 7.409526 9.223210 11.207141 46 H 5.513574 4.974256 4.243005 5.854050 9.416290 47 H 9.700430 8.515567 8.757508 10.637801 13.290365 48 H 7.821782 7.237492 6.324866 7.910432 11.839975 41 42 43 44 45 41 H 0.000000 42 H 5.989764 0.000000 43 H 10.432943 7.587133 0.000000 44 H 5.409267 4.166865 9.274803 0.000000 45 H 11.589682 9.337763 2.281235 10.236640 0.000000 46 H 8.334646 7.935859 4.777591 7.401218 4.298872 47 H 13.105035 11.246556 4.716186 11.429252 2.459454 48 H 10.351868 10.136495 6.332099 8.996142 4.963540 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865716 0.0628036 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1765832586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1223242785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000004 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 5 cycles NFock= 5 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 0.000001058 -0.000001781 -0.000001748 2 9 0.000000659 -0.000001228 0.000000885 3 9 -0.000000931 0.000000827 0.000002648 4 8 -0.000000521 0.000000628 0.000000068 5 7 -0.000000061 -0.000000790 0.000002824 6 7 0.000000292 -0.000000030 -0.000001448 7 7 0.000000080 0.000000204 0.000002464 8 7 0.000000670 -0.000000422 0.000003980 9 7 -0.000000890 0.000001231 -0.000003395 10 6 0.000000075 -0.000000353 0.000001055 11 6 0.000000058 0.000000116 -0.000000716 12 6 0.000000778 -0.000000588 0.000001180 13 6 -0.000000280 0.000000334 0.000000604 14 6 -0.000000385 0.000000308 -0.000001309 15 6 0.000000623 -0.000000658 -0.000000546 16 6 0.000000123 -0.000000464 0.000001699 17 6 -0.000000754 0.000001084 0.000001613 18 6 -0.000000099 -0.000000856 -0.000002121 19 6 0.000000213 -0.000000166 0.000001962 20 6 -0.000001172 0.000001278 0.000002067 21 6 0.000000960 -0.000001120 0.000003049 22 6 0.000001238 -0.000001625 -0.000001471 23 6 -0.000000126 0.000000843 0.000002061 24 6 0.000000565 -0.000000244 -0.000002182 25 6 -0.000000982 0.000000527 0.000003910 26 6 0.000001022 -0.000000711 -0.000002773 27 6 -0.000000458 0.000000755 -0.000002362 28 6 0.000000113 -0.000000446 -0.000003130 29 6 -0.000000314 0.000000938 -0.000001897 30 6 -0.000000174 0.000000623 -0.000003098 31 6 -0.000000987 0.000000761 -0.000002907 32 1 0.000000591 -0.000000721 -0.000000554 33 1 0.000000522 -0.000000708 0.000000956 34 1 0.000000845 -0.000001457 0.000000979 35 1 -0.000000706 0.000001135 -0.000001293 36 1 -0.000000558 0.000000859 -0.000000864 37 1 -0.000000251 0.000000414 -0.000002073 38 1 -0.000000596 0.000000914 0.000001363 39 1 -0.000001076 0.000001588 0.000001440 40 1 0.000000467 -0.000000692 0.000002033 41 1 -0.000001504 0.000002004 0.000002227 42 1 0.000000986 -0.000001304 0.000002919 43 1 0.000001672 -0.000002058 -0.000002262 44 1 -0.000000516 0.000000695 0.000004184 45 1 0.000000999 -0.000001497 -0.000003021 46 1 -0.000000631 0.000000954 -0.000001418 47 1 0.000000575 -0.000000761 -0.000003568 48 1 -0.000001218 0.000001663 -0.000002014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004184 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000539 RMS 0.000000119 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 68 DE= -3.64D-12 DEPred=-3.35D-11 R= 1.09D-01 Trust test= 1.09D-01 RLast= 2.49D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00113 0.00250 0.00335 0.00379 0.00638 Eigenvalues --- 0.00686 0.01018 0.01220 0.01474 0.01539 Eigenvalues --- 0.01822 0.01908 0.01922 0.02050 0.02062 Eigenvalues --- 0.02123 0.02130 0.02165 0.02172 0.02177 Eigenvalues --- 0.02183 0.02197 0.02207 0.02221 0.02225 Eigenvalues --- 0.02245 0.02255 0.02266 0.02271 0.02435 Eigenvalues --- 0.02483 0.02510 0.02773 0.03260 0.04059 Eigenvalues --- 0.04902 0.05110 0.05425 0.05621 0.05654 Eigenvalues --- 0.05681 0.05938 0.06278 0.06701 0.06935 Eigenvalues --- 0.07898 0.08483 0.08713 0.09186 0.12656 Eigenvalues --- 0.14062 0.14992 0.15547 0.15968 0.15998 Eigenvalues --- 0.16000 0.16005 0.16007 0.16011 0.16024 Eigenvalues --- 0.16063 0.16116 0.16222 0.16334 0.17304 Eigenvalues --- 0.17921 0.20219 0.20776 0.21754 0.22040 Eigenvalues --- 0.22526 0.22764 0.23160 0.23949 0.24200 Eigenvalues --- 0.24525 0.24732 0.24962 0.25009 0.25215 Eigenvalues --- 0.25336 0.25822 0.25993 0.26458 0.27457 Eigenvalues --- 0.28106 0.28735 0.30724 0.31988 0.32038 Eigenvalues --- 0.33013 0.33704 0.34283 0.34442 0.34453 Eigenvalues --- 0.34587 0.34691 0.34911 0.35267 0.35342 Eigenvalues --- 0.35365 0.35396 0.35465 0.35547 0.35559 Eigenvalues --- 0.35725 0.35928 0.35969 0.36188 0.36323 Eigenvalues --- 0.37321 0.41041 0.41952 0.42350 0.42906 Eigenvalues --- 0.43322 0.44599 0.45086 0.45568 0.46043 Eigenvalues --- 0.46566 0.46612 0.47280 0.47443 0.47693 Eigenvalues --- 0.48687 0.49330 0.49751 0.50066 0.52360 Eigenvalues --- 0.53092 0.53816 0.55443 0.56516 0.61262 Eigenvalues --- 0.63289 0.66985 1.26401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.68591389D-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: 0.36676 0.63324 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 -0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 -0.00000 0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 0.00000 2.04982 R47 2.65198 -0.00000 -0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 -0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 -0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 0.00000 -0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 -0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 -0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 -0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 -0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 -0.00000 0.00000 0.00000 1.90962 A14 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 -0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 -0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 -0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 -0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 -0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 -0.00000 0.00000 -0.00000 2.12105 A38 2.17841 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 -0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 -0.00000 -0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 -0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 -0.00000 0.00000 2.07478 A47 2.20619 -0.00000 -0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 -0.00000 0.00000 2.12337 A51 2.06627 -0.00000 -0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 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0.00000 -0.00047 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 -0.00000 0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 -0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000393 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-7.131332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632903 2.627160 2 9 0 -3.562647 -1.018323 1.751362 3 9 0 -6.953609 -0.906259 -1.480908 4 8 0 -0.769907 0.275729 -1.203478 5 7 0 -2.138953 1.986190 0.764097 6 7 0 1.556368 -1.068365 0.257615 7 7 0 -1.855394 2.696725 -0.349229 8 7 0 -3.726574 3.486147 0.631574 9 7 0 8.613733 0.927725 -1.745975 10 6 0 -1.497856 -0.216102 -0.101695 11 6 0 -0.873057 -1.582471 0.305141 12 6 0 -1.381977 0.793745 1.068193 13 6 0 -2.971751 -0.418645 -0.466331 14 6 0 -0.802265 -2.536173 -0.888785 15 6 0 0.489351 -1.405866 0.914311 16 6 0 -3.934342 -0.803539 0.467692 17 6 0 -3.417777 -0.208096 -1.772175 18 6 0 2.655960 -0.964143 1.077935 19 6 0 -5.274486 -0.974061 0.158748 20 6 0 -4.752326 -0.368029 -2.134230 21 6 0 -3.261100 2.458876 1.325357 22 6 0 2.411910 -1.233569 2.402323 23 6 0 -5.660335 -0.748621 -1.156085 24 6 0 3.943105 -0.572114 0.491568 25 6 0 -2.836279 3.584670 -0.383286 26 6 0 5.139612 -0.644991 1.221769 27 6 0 3.982991 -0.109346 -0.832971 28 6 0 6.342531 -0.258788 0.652493 29 6 0 5.180524 0.278017 -1.414098 30 6 0 6.367944 0.206253 -0.671339 31 6 0 7.605681 0.603713 -1.263625 32 1 0 -1.531016 -2.008844 1.069238 33 1 0 -0.331488 1.063787 1.198754 34 1 0 -1.765603 0.383486 2.000924 35 1 0 -0.133805 -2.135178 -1.652090 36 1 0 -1.794015 -2.674802 -1.327290 37 1 0 -0.424444 -3.511192 -0.570306 38 1 0 -0.985483 1.225372 -1.277936 39 1 0 -2.686370 0.083346 -2.517769 40 1 0 -5.988713 -1.269678 0.918509 41 1 0 -5.088764 -0.202632 -3.151985 42 1 0 -3.687213 2.035999 2.224059 43 1 0 3.095208 -1.209211 3.239883 44 1 0 -2.900740 4.328110 -1.165697 45 1 0 5.137235 -1.017343 2.241175 46 1 0 3.057549 -0.056058 -1.396288 47 1 0 7.264152 -0.319498 1.222273 48 1 0 5.204193 0.637770 -2.437805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545647 4.266737 6.301764 0.000000 5 N 4.998342 3.468241 6.048738 2.944710 0.000000 6 N 2.562171 5.332738 8.687258 3.058257 4.821019 7 N 5.869793 4.596604 6.344603 2.787336 1.350837 8 N 7.094567 4.644464 5.845474 4.734562 2.188144 9 N 9.345232 12.817281 15.677241 9.421895 11.092387 10 C 3.815781 2.888034 5.669550 1.409160 2.451672 11 C 2.840281 3.105432 6.373410 2.395721 3.814247 12 C 3.593736 2.916441 6.358538 2.409036 1.444788 13 C 4.998380 2.372116 4.137913 2.423563 2.826790 14 C 3.952744 4.110225 6.391108 2.829642 4.997052 15 C 1.749184 4.155662 7.834815 2.983039 4.293785 16 C 5.235003 1.353551 3.594936 3.737817 3.330746 17 C 6.233250 3.618393 3.615851 2.751130 3.589285 18 C 2.536737 6.255198 9.944589 4.298686 5.638630 19 C 6.554719 2.338541 2.347876 4.869175 4.354436 20 C 7.394372 4.115342 2.358425 4.140094 4.557671 21 C 5.883994 3.516152 5.730086 4.167395 1.340768 22 C 1.712529 6.013768 10.143942 5.040213 5.810421 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623811 11.078840 5.079814 6.603834 25 C 7.016572 5.125609 6.190769 3.986439 2.087555 26 C 4.702764 8.726348 12.394302 6.453834 7.753069 27 C 4.966845 8.027556 10.984722 4.782844 6.664840 28 C 6.077139 9.994846 13.481764 7.370014 8.774277 29 C 6.285552 9.388486 12.191972 5.954159 7.825416 30 C 6.759512 10.294935 13.392418 7.157997 8.808856 31 C 8.184060 11.681296 14.638994 8.382223 10.048920 32 H 2.797433 2.360921 6.092902 3.311163 4.052530 33 H 3.241580 3.883419 7.410409 2.565924 2.075255 34 H 3.293320 2.292752 6.379812 3.357263 2.058590 35 H 4.400731 4.958609 6.931759 2.533446 5.181144 36 H 4.822407 3.917918 5.456442 3.125661 5.120326 37 H 3.893458 4.631723 7.088362 3.855000 5.911124 38 H 5.145156 4.566463 6.340630 0.976647 2.465611 39 H 6.426970 4.495221 4.501525 2.331781 3.832901 40 H 6.972902 2.577328 2.611570 5.841836 5.044321 41 H 8.347079 5.199730 2.601008 4.762145 5.369174 42 H 5.780777 3.093193 5.749174 4.832932 2.128633 43 H 2.449399 6.824892 11.106591 6.073517 6.613361 44 H 7.958261 6.126312 6.627498 4.578610 3.128740 45 H 4.435313 8.713660 12.651275 6.959311 8.009113 46 H 4.893349 7.393284 10.047552 3.846645 5.986792 47 H 6.780769 10.862222 14.484344 8.413363 9.692497 48 H 7.109454 9.856432 12.292756 6.111016 8.123559 6 7 8 9 10 6 N 0.000000 7 N 5.117057 0.000000 8 N 6.985191 2.255322 0.000000 9 N 7.602970 10.709009 12.825032 0.000000 10 C 3.191196 2.945109 4.383095 10.308066 0.000000 11 C 2.483680 4.438998 5.825806 10.025335 1.556552 12 C 3.571884 2.419616 3.596777 10.385168 1.549792 13 C 4.631425 3.311419 4.125840 11.733441 1.531781 14 C 3.005303 5.365019 6.865233 10.069478 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501105 4.152256 4.297841 12.858918 2.570165 17 C 5.440793 3.592187 4.418236 12.085032 2.544930 18 C 1.375824 5.982564 7.793656 6.859205 4.382383 19 C 6.832220 5.042113 4.744793 14.146639 3.860735 20 C 6.783141 4.579428 4.853505 13.434331 3.840033 21 C 6.065435 2.199277 1.324118 12.360792 3.507281 22 C 2.314955 6.420914 7.943064 7.768023 4.753063 23 C 7.360814 5.196056 4.986824 14.384266 4.326840 24 C 2.448983 6.709310 8.678310 5.391741 5.484775 25 C 6.430927 1.323533 1.353615 11.832964 4.039373 26 C 3.734766 7.909817 9.799178 4.832231 6.781702 27 C 2.828002 6.495750 8.631909 4.832480 5.530446 28 C 4.870185 8.771800 10.742991 3.509818 7.876692 29 C 4.212111 7.515866 9.685726 3.509869 6.824025 30 C 5.063484 8.598226 10.693670 2.592090 7.897701 31 C 6.457879 9.732870 11.845683 1.163535 9.213933 32 H 3.327939 4.925408 5.933545 10.929995 2.141520 33 H 2.999302 2.717540 4.209053 9.418435 2.165571 34 H 4.022746 3.298841 3.917529 11.048351 2.202771 35 H 2.764370 5.292315 7.051412 9.268743 2.819080 36 H 4.039508 5.460190 6.747535 11.021556 2.763150 37 H 3.252149 6.374537 7.830156 10.137791 3.497059 38 H 3.752352 1.945282 4.033722 9.615227 1.929745 39 H 5.199040 3.496118 4.751784 11.357859 2.709179 40 H 7.576645 5.867183 5.274228 15.005315 4.724261 41 H 7.518819 5.168790 5.456920 13.820744 4.711589 42 H 6.403055 3.227062 2.154179 12.973153 3.908245 43 H 3.358837 7.255792 8.682532 7.738178 5.766163 44 H 7.142378 2.102566 2.149672 12.020084 4.873402 45 H 4.093864 8.330748 10.071711 5.636195 7.082052 46 H 2.452286 5.728102 7.917308 5.653431 4.738491 47 H 5.836966 9.733105 11.645940 3.491050 8.862074 48 H 4.845907 7.644555 9.863719 3.491083 7.148704 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060893 0.000000 15 C 1.502808 2.892030 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827787 4.486794 17 C 3.560864 3.635362 1.395886 3.611263 4.890553 18 C 3.665174 4.403998 5.861183 4.277685 2.217226 19 C 4.445692 4.370796 2.449857 4.851627 5.829163 20 C 4.740689 4.792127 2.440265 4.674929 6.151901 21 C 4.803757 2.523866 3.402058 5.991562 5.401025 22 C 3.912916 4.503719 6.154437 4.781118 2.437232 23 C 5.074300 5.062672 2.795197 5.183400 6.522050 24 C 4.924530 5.527619 6.982576 5.318030 3.578027 25 C 5.570235 3.465695 4.006466 6.469734 6.135879 26 C 6.153963 6.680170 8.288252 6.583078 4.722117 27 C 5.200634 5.763061 6.971264 5.365751 4.115760 28 C 7.344215 7.806962 9.382599 7.655725 5.970264 29 C 6.562244 7.035209 8.236698 6.632450 5.501278 30 C 7.522309 7.964445 9.362822 7.679849 6.298498 31 C 8.895472 9.287168 10.656592 8.982925 7.708695 32 H 1.094783 2.806549 2.638641 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187979 2.617990 34 H 2.745415 1.088793 2.861041 4.219342 3.076902 35 H 2.163962 4.187655 3.522279 1.090995 2.739823 36 H 2.169374 4.235437 2.686738 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733405 38 H 3.225330 2.418229 2.703101 3.786057 3.728873 39 H 3.745914 3.881395 2.131158 3.614598 4.907355 40 H 5.161782 5.049964 3.426966 5.636450 6.479496 41 H 5.623865 5.704641 3.426534 5.379736 7.006989 42 H 4.969411 2.862400 3.711517 6.238388 5.568263 43 H 4.949662 5.364071 7.153252 5.830696 3.498206 44 H 6.419488 4.448443 4.798524 7.183221 6.978369 45 H 6.339654 6.867027 8.569988 6.883397 4.849160 46 H 4.546918 5.148322 6.111362 4.615918 3.708975 47 H 8.285554 8.718865 10.374726 8.627705 6.868258 48 H 7.027531 7.462841 8.476367 6.967849 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620444 6.751668 0.000000 19 C 1.385825 2.786133 7.983545 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439796 4.090477 6.840313 4.147260 4.709978 22 C 6.648507 7.243154 1.373373 8.011346 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880882 7.709710 1.467739 9.232352 9.085537 25 C 4.602856 4.080714 7.279529 5.198142 4.728728 26 C 9.106614 9.076535 2.508201 10.473383 10.449396 27 C 8.053433 7.460779 2.478558 9.350514 8.835493 28 C 10.292959 10.057097 3.777476 11.649484 11.440000 29 C 9.369722 8.619473 3.758539 10.646539 9.979854 30 C 10.414133 9.856158 4.267155 11.731511 11.230772 31 C 11.753720 11.065002 5.695684 13.054165 12.426688 32 H 2.755103 3.856966 4.315350 3.989152 4.830250 33 H 4.123338 4.468701 3.612748 5.446803 5.718626 34 H 2.909168 4.161241 4.713622 4.189130 5.156043 35 H 4.550914 3.809532 4.075187 5.572605 4.968502 36 H 3.362229 2.986497 5.339826 4.149037 3.837181 37 H 4.552824 4.616814 4.323545 5.521908 5.572782 38 H 3.982395 2.866210 4.858416 5.029624 4.178669 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651540 1.083857 3.414797 41 H 3.846536 2.167049 8.857362 3.404489 1.084607 42 H 3.347966 4.591127 7.109873 3.980629 5.090039 43 H 7.567310 8.279005 2.219688 8.921909 9.548427 44 H 5.483622 4.605683 7.994920 5.958343 5.140053 45 H 9.245781 9.484202 2.740927 10.618019 10.833706 46 H 7.274592 6.488009 2.666022 8.525472 7.850862 47 H 11.234321 11.094266 4.655302 12.600674 12.476546 48 H 9.697016 8.688897 4.628180 10.915256 10.011796 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711891 8.835077 0.000000 24 C 7.860196 2.536350 9.745357 0.000000 25 C 2.089819 7.649740 5.229715 8.000266 0.000000 26 C 8.956377 3.029932 11.059104 1.403614 9.169573 27 C 7.983170 3.768196 9.669891 1.403619 7.768552 28 C 10.003408 4.411562 12.148237 2.425141 10.004776 29 C 9.139026 4.951281 10.892419 2.426003 8.733021 30 C 10.088587 5.212551 12.075854 2.799651 9.808893 31 C 11.323930 6.617404 13.335199 4.228206 10.894752 32 H 4.797844 4.233773 4.857108 5.688928 5.924604 33 H 3.247296 3.775269 6.101368 4.631246 3.889945 34 H 2.645779 4.497511 5.139777 5.981696 4.132599 35 H 6.304800 4.871532 5.719362 4.864117 6.452122 36 H 5.961840 5.803186 4.322953 6.375272 6.415485 37 H 6.876182 4.697764 5.948907 5.370404 7.496878 38 H 3.671118 5.579693 5.075996 5.536522 3.129238 39 H 4.554457 7.206527 3.375028 7.309971 4.103384 40 H 4.637619 8.530737 2.164087 9.965435 5.932723 41 H 5.520016 9.390062 2.146722 9.746109 5.204137 42 H 1.080769 6.922511 4.803404 8.247760 3.149717 43 H 7.584387 1.081201 9.807966 2.945855 8.443410 44 H 3.135163 8.478637 5.778291 8.578866 1.081215 45 H 9.135363 2.738635 11.322593 2.164555 9.573047 46 H 7.325133 4.028999 8.748648 2.148144 7.001305 47 H 10.886273 5.076642 13.148502 3.409853 10.947102 48 H 9.441346 5.892843 11.027368 3.411068 8.806501 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810333 6.134392 8.076454 7.512754 8.386289 33 H 5.731788 4.911097 6.825697 6.150343 7.008210 34 H 7.024731 6.428077 8.244551 7.740943 8.563118 35 H 6.187782 4.660789 7.125648 5.841424 6.979749 36 H 7.661136 6.340324 8.715505 7.574356 8.680341 37 H 6.510403 5.573780 7.606925 6.818046 7.743780 38 H 6.874850 5.163835 7.721986 6.239845 7.448452 39 H 8.704057 6.881573 9.575420 7.946321 9.241483 40 H 11.149969 10.190629 12.375469 11.514698 12.545635 41 H 11.133062 9.363933 12.047892 10.426387 11.729319 42 H 9.279285 8.531117 10.408248 9.744919 10.622499 43 H 2.927578 4.311148 4.259459 5.312243 5.292636 44 H 9.750846 8.196796 10.477762 9.042776 10.155914 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323078 3.301015 0.000000 34 H 9.926064 2.578044 1.778475 0.000000 35 H 8.219006 3.061664 4.289495 4.727678 0.000000 36 H 9.955249 2.501203 4.743093 4.520060 1.775665 37 H 9.049643 2.483879 4.905981 4.855764 1.774301 38 H 8.613638 4.033235 2.566673 3.473944 3.486924 39 H 10.381232 4.310304 4.507691 4.621308 3.490965 40 H 13.895281 4.521078 6.125993 4.662534 6.452676 41 H 12.859433 5.808502 6.569963 6.159497 5.525942 42 H 11.905664 4.726896 3.641062 2.544243 6.711926 43 H 6.626662 5.172336 4.590748 5.263001 5.934250 44 H 11.147448 6.857701 4.779905 5.184215 7.047453 45 H 4.583085 6.842667 5.943457 7.047640 6.647625 46 H 4.597652 5.563014 4.412921 5.915830 3.817448 47 H 2.673696 8.957248 7.720608 9.090488 8.141770 48 H 2.673387 8.041578 6.637004 8.267106 6.066367 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983405 4.821882 0.000000 39 H 3.133834 4.672218 2.394667 0.000000 40 H 4.961198 6.180780 6.006826 4.954205 0.000000 41 H 4.505164 6.274354 4.731614 2.501101 4.303187 42 H 6.195799 7.016086 4.496713 5.224890 4.234249 43 H 6.849198 5.674909 6.556669 8.261228 9.376036 44 H 7.091666 8.242644 3.647984 4.460053 6.724189 45 H 7.970153 6.712375 7.409560 9.223224 11.207134 46 H 5.513643 4.974382 4.242897 5.854038 9.416263 47 H 9.700418 8.515559 8.757519 10.637814 13.290355 48 H 7.821847 7.237610 6.324766 7.910422 11.839947 41 42 43 44 45 41 H 0.000000 42 H 5.989796 0.000000 43 H 10.432955 7.587128 0.000000 44 H 5.409289 4.166865 9.274828 0.000000 45 H 11.589693 9.337777 2.281252 10.236684 0.000000 46 H 8.334648 7.935706 4.777579 7.401034 4.298872 47 H 13.105049 11.246526 4.716189 11.429247 2.459456 48 H 10.351874 10.136327 6.332085 8.995933 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1767908967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1225320220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2174. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2266 83. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001273 -0.000001726 -0.000001380 2 9 0.000000833 -0.000001202 0.000001023 3 9 -0.000000743 0.000000876 0.000002662 4 8 -0.000000565 0.000000758 0.000000538 5 7 0.000000057 -0.000000532 0.000002598 6 7 0.000000065 -0.000000202 -0.000001453 7 7 -0.000000028 0.000000218 0.000002574 8 7 0.000000310 -0.000000654 0.000004193 9 7 -0.000000825 0.000001203 -0.000003388 10 6 -0.000000095 0.000000008 0.000000591 11 6 0.000000148 -0.000000242 -0.000000621 12 6 0.000000536 -0.000000785 0.000001182 13 6 -0.000000297 0.000000247 0.000001156 14 6 -0.000000376 0.000000596 -0.000001265 15 6 0.000000561 -0.000000569 -0.000001154 16 6 0.000000307 -0.000000318 0.000001207 17 6 -0.000000731 0.000001107 0.000001617 18 6 0.000000407 -0.000000705 -0.000001907 19 6 0.000000122 -0.000000183 0.000001890 20 6 -0.000000945 0.000001355 0.000001952 21 6 0.000000654 -0.000000896 0.000003107 22 6 0.000001106 -0.000001589 -0.000001764 23 6 -0.000000523 0.000000662 0.000002274 24 6 0.000000308 -0.000000280 -0.000002192 25 6 -0.000000276 0.000000322 0.000003633 26 6 0.000000705 -0.000000747 -0.000002756 27 6 -0.000000376 0.000000601 -0.000001991 28 6 0.000000317 -0.000000298 -0.000003292 29 6 -0.000000451 0.000000966 -0.000002144 30 6 -0.000000263 0.000000505 -0.000002832 31 6 -0.000000772 0.000000857 -0.000003054 32 1 0.000000539 -0.000000736 -0.000000567 33 1 0.000000577 -0.000000791 0.000000885 34 1 0.000000955 -0.000001328 0.000001077 35 1 -0.000000756 0.000001058 -0.000001292 36 1 -0.000000572 0.000000836 -0.000000888 37 1 -0.000000215 0.000000345 -0.000002081 38 1 -0.000000580 0.000000819 0.000001299 39 1 -0.000001180 0.000001613 0.000001334 40 1 0.000000454 -0.000000685 0.000001990 41 1 -0.000001477 0.000002005 0.000002255 42 1 0.000001071 -0.000001480 0.000002989 43 1 0.000001558 -0.000002104 -0.000002208 44 1 -0.000000576 0.000000727 0.000004213 45 1 0.000001047 -0.000001437 -0.000003032 46 1 -0.000000680 0.000000926 -0.000001440 47 1 0.000000552 -0.000000741 -0.000003578 48 1 -0.000001161 0.000001620 -0.000001957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004213 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000040 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 69 DE= -1.55D-11 DEPred=-7.13D-11 R= 2.17D-01 Trust test= 2.17D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00090 0.00224 0.00349 0.00373 0.00645 Eigenvalues --- 0.00685 0.01025 0.01259 0.01472 0.01539 Eigenvalues --- 0.01821 0.01909 0.01923 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02165 0.02171 0.02179 Eigenvalues --- 0.02184 0.02197 0.02207 0.02221 0.02226 Eigenvalues --- 0.02245 0.02255 0.02268 0.02271 0.02441 Eigenvalues --- 0.02485 0.02512 0.02774 0.03254 0.04065 Eigenvalues --- 0.04903 0.05158 0.05436 0.05622 0.05656 Eigenvalues --- 0.05680 0.05950 0.06280 0.06707 0.06914 Eigenvalues --- 0.07890 0.08528 0.08730 0.09202 0.12700 Eigenvalues --- 0.14387 0.14999 0.15726 0.15972 0.15998 Eigenvalues --- 0.16000 0.16006 0.16007 0.16011 0.16029 Eigenvalues --- 0.16078 0.16123 0.16280 0.16335 0.17333 Eigenvalues --- 0.17945 0.20231 0.20810 0.21966 0.22070 Eigenvalues --- 0.22583 0.22779 0.23193 0.23925 0.24228 Eigenvalues --- 0.24568 0.24739 0.24958 0.25005 0.25231 Eigenvalues --- 0.25366 0.25867 0.26031 0.26454 0.27476 Eigenvalues --- 0.28083 0.28743 0.30744 0.32028 0.32278 Eigenvalues --- 0.33069 0.33738 0.34282 0.34453 0.34464 Eigenvalues --- 0.34594 0.34698 0.34896 0.35288 0.35342 Eigenvalues --- 0.35368 0.35413 0.35471 0.35552 0.35597 Eigenvalues --- 0.35736 0.35939 0.35987 0.36230 0.36381 Eigenvalues --- 0.37433 0.41160 0.41989 0.42360 0.43117 Eigenvalues --- 0.43333 0.44695 0.45140 0.45747 0.46137 Eigenvalues --- 0.46564 0.46882 0.47339 0.47461 0.47761 Eigenvalues --- 0.49182 0.49497 0.49779 0.50356 0.52300 Eigenvalues --- 0.53400 0.53874 0.55759 0.56632 0.61423 Eigenvalues --- 0.63283 0.67356 1.26390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.37653860D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.81705 0.18295 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 0.00000 2.55784 R4 2.53739 0.00000 -0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 -0.00000 0.00000 -0.00000 2.66293 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 -0.00000 0.00000 0.00000 2.73025 R9 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50111 0.00000 -0.00000 0.00000 0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 -0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 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-3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.367968D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632887 2.627162 2 9 0 -3.562649 -1.018331 1.751358 3 9 0 -6.953604 -0.906265 -1.480920 4 8 0 -0.769906 0.275740 -1.203470 5 7 0 -2.138963 1.986190 0.764108 6 7 0 1.556370 -1.068361 0.257615 7 7 0 -1.855403 2.696731 -0.349214 8 7 0 -3.726592 3.486139 0.631583 9 7 0 8.613741 0.927697 -1.745986 10 6 0 -1.497856 -0.216097 -0.101691 11 6 0 -0.873055 -1.582466 0.305142 12 6 0 -1.381984 0.793746 1.068201 13 6 0 -2.971750 -0.418642 -0.466332 14 6 0 -0.802261 -2.536165 -0.888787 15 6 0 0.489353 -1.405859 0.914312 16 6 0 -3.934342 -0.803543 0.467687 17 6 0 -3.417773 -0.208090 -1.772176 18 6 0 2.655962 -0.964137 1.077935 19 6 0 -5.274485 -0.974069 0.158739 20 6 0 -4.752321 -0.368025 -2.134234 21 6 0 -3.261116 2.458867 1.325364 22 6 0 2.411911 -1.233556 2.402324 23 6 0 -5.660331 -0.748623 -1.156093 24 6 0 3.943109 -0.572113 0.491566 25 6 0 -2.836292 3.584670 -0.383272 26 6 0 5.139614 -0.644979 1.221772 27 6 0 3.982997 -0.109363 -0.832979 28 6 0 6.342533 -0.258782 0.652494 29 6 0 5.180532 0.277992 -1.414108 30 6 0 6.367949 0.206240 -0.671346 31 6 0 7.605688 0.603692 -1.263634 32 1 0 -1.531013 -2.008842 1.069238 33 1 0 -0.331496 1.063792 1.198765 34 1 0 -1.765610 0.383483 2.000930 35 1 0 -0.133803 -2.135165 -1.652091 36 1 0 -1.794010 -2.674796 -1.327291 37 1 0 -0.424436 -3.511183 -0.570310 38 1 0 -0.985484 1.225383 -1.277925 39 1 0 -2.686366 0.083358 -2.517767 40 1 0 -5.988713 -1.269690 0.918498 41 1 0 -5.088757 -0.202625 -3.151990 42 1 0 -3.687231 2.035984 2.224061 43 1 0 3.095208 -1.209195 3.239884 44 1 0 -2.900753 4.328114 -1.165681 45 1 0 5.137235 -1.017315 2.241183 46 1 0 3.057557 -0.056085 -1.396299 47 1 0 7.264153 -0.319483 1.222276 48 1 0 5.204203 0.637731 -2.437821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454875 0.000000 3 F 8.771111 4.686017 0.000000 4 O 4.545640 4.266736 6.301764 0.000000 5 N 4.998335 3.468240 6.048737 2.944710 0.000000 6 N 2.562172 5.332742 8.687258 3.058258 4.821028 7 N 5.869784 4.596605 6.344604 2.787338 1.350837 8 N 7.094560 4.644461 5.845467 4.734561 2.188144 9 N 9.345233 12.817290 15.677242 9.421900 11.092413 10 C 3.815777 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105432 6.373410 2.395721 3.814247 12 C 3.593729 2.916441 6.358538 2.409036 1.444788 13 C 4.998378 2.372116 4.137913 2.423563 2.826789 14 C 3.952748 4.110222 6.391105 2.829643 4.997052 15 C 1.749184 4.155664 7.834816 2.983037 4.293787 16 C 5.235004 1.353551 3.594936 3.737816 3.330745 17 C 6.233248 3.618393 3.615851 2.751130 3.589284 18 C 2.536737 6.255203 9.944590 4.298684 5.638637 19 C 6.554721 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557670 21 C 5.883987 3.516148 5.730080 4.167394 1.340768 22 C 1.712529 6.013772 10.143943 5.040207 5.810420 23 C 7.505945 3.595314 1.342728 4.996781 4.854525 24 C 3.975738 7.623817 11.078841 5.079814 6.603847 25 C 7.016564 5.125608 6.190767 3.986439 2.087555 26 C 4.702765 8.726353 12.394303 6.453832 7.753076 27 C 4.966846 8.027565 10.984723 4.782851 6.664865 28 C 6.077140 9.994852 13.481764 7.370014 8.774289 29 C 6.285553 9.388496 12.191973 5.954166 7.825444 30 C 6.759513 10.294943 13.392418 7.158001 8.808877 31 C 8.184060 11.681305 14.638995 8.382228 10.048943 32 H 2.797434 2.360920 6.092904 3.311163 4.052529 33 H 3.241571 3.883419 7.410408 2.565923 2.075255 34 H 3.293314 2.292753 6.379813 3.357263 2.058590 35 H 4.400734 4.958606 6.931753 2.533447 5.181144 36 H 4.822410 3.917912 5.456438 3.125665 5.120325 37 H 3.893465 4.631721 7.088360 3.855000 5.911124 38 H 5.145148 4.566463 6.340630 0.976646 2.465612 39 H 6.426967 4.495221 4.501525 2.331781 3.832900 40 H 6.972904 2.577328 2.611570 5.841836 5.044320 41 H 8.347078 5.199730 2.601008 4.762145 5.369172 42 H 5.780772 3.093187 5.749166 4.832930 2.128633 43 H 2.449399 6.824896 11.106592 6.073511 6.613358 44 H 7.958252 6.126311 6.627495 4.578610 3.128740 45 H 4.435313 8.713663 12.651276 6.959306 8.009111 46 H 4.893349 7.393294 10.047553 3.846657 5.986825 47 H 6.780769 10.862227 14.484344 8.413361 9.692505 48 H 7.109455 9.856442 12.292757 6.111027 8.123594 6 7 8 9 10 6 N 0.000000 7 N 5.117065 0.000000 8 N 6.985200 2.255322 0.000000 9 N 7.602969 10.709034 12.825064 0.000000 10 C 3.191200 2.945110 4.383093 10.308073 0.000000 11 C 2.483680 4.438999 5.825804 10.025334 1.556552 12 C 3.571893 2.419616 3.596776 10.385187 1.549792 13 C 4.631427 3.311420 4.125835 11.733446 1.531781 14 C 3.005299 5.365020 6.865229 10.069469 2.546780 15 C 1.297568 4.891382 6.464191 8.861622 2.529189 16 C 5.501108 4.152257 4.297836 12.858924 2.570165 17 C 5.440793 3.592187 4.418229 12.085033 2.544930 18 C 1.375824 5.982568 7.793663 6.859205 4.382384 19 C 6.832222 5.042114 4.744787 14.146643 3.860734 20 C 6.783141 4.579428 4.853498 13.434330 3.840033 21 C 6.065444 2.199277 1.324117 12.360821 3.507279 22 C 2.314955 6.420910 7.943064 7.768023 4.753062 23 C 7.360814 5.196056 4.986817 14.384267 4.326840 24 C 2.448983 6.709321 8.678325 5.391741 5.484779 25 C 6.430935 1.323533 1.353615 11.832994 4.039373 26 C 3.734767 7.909821 9.799187 4.832231 6.781703 27 C 2.828001 6.495776 8.631937 4.832480 5.530455 28 C 4.870185 8.771809 10.743005 3.509818 7.876695 29 C 4.212110 7.515895 9.685759 3.509869 6.824034 30 C 5.063484 8.598246 10.693696 2.592090 7.897707 31 C 6.457879 9.732893 11.845713 1.163535 9.213939 32 H 3.327938 4.925409 5.933542 10.929994 2.141520 33 H 2.999314 2.717539 4.209054 9.418458 2.165571 34 H 4.022755 3.298841 3.917529 11.048370 2.202772 35 H 2.764368 5.292317 7.051408 9.268735 2.819079 36 H 4.039506 5.460193 6.747531 11.021549 2.763151 37 H 3.252142 6.374539 7.830153 10.137776 3.497060 38 H 3.752355 1.945284 4.033722 9.615238 1.929745 39 H 5.199039 3.496118 4.751778 11.357859 2.709179 40 H 7.576647 5.867184 5.274222 15.005320 4.724260 41 H 7.518817 5.168790 5.456912 13.820742 4.711589 42 H 6.403064 3.227062 2.154179 12.973183 3.908242 43 H 3.358837 7.255786 8.682532 7.738179 5.766161 44 H 7.142386 2.102567 2.149672 12.020115 4.873402 45 H 4.093866 8.330743 10.071710 5.636194 7.082051 46 H 2.452284 5.728137 7.917344 5.653431 4.738502 47 H 5.836966 9.733110 11.645950 3.491050 8.862076 48 H 4.845906 7.644593 9.863761 3.491083 7.148715 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060891 0.000000 15 C 1.502808 2.892031 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827784 4.486796 17 C 3.560864 3.635362 1.395886 3.611262 4.890553 18 C 3.665174 4.404005 5.861184 4.277684 2.217226 19 C 4.445692 4.370796 2.449857 4.851623 5.829165 20 C 4.740689 4.792126 2.440265 4.674927 6.151900 21 C 4.803755 2.523866 3.402053 5.991559 5.401027 22 C 3.912916 4.503718 6.154436 4.781120 2.437232 23 C 5.074300 5.062672 2.795197 5.183397 6.522051 24 C 4.924530 5.527630 6.982578 5.318027 3.578027 25 C 5.570234 3.465695 4.006465 6.469733 6.135880 26 C 6.153964 6.680176 8.288254 6.583078 4.722118 27 C 5.200633 5.763082 6.971269 5.365741 4.115760 28 C 7.344215 7.806971 9.382601 7.655723 5.970264 29 C 6.562243 7.035231 8.236704 6.632439 5.501278 30 C 7.522309 7.964462 9.362825 7.679842 6.298498 31 C 8.895471 9.287185 10.656597 8.982918 7.708694 32 H 1.094783 2.806548 2.638643 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187980 2.617992 34 H 2.745416 1.088793 2.861042 4.219342 3.076904 35 H 2.163962 4.187656 3.522275 1.090995 2.739824 36 H 2.169374 4.235437 2.686736 1.093193 3.442199 37 H 2.165092 4.704682 4.007921 1.093087 2.733405 38 H 3.225330 2.418228 2.703101 3.786058 3.728871 39 H 3.745915 3.881395 2.131158 3.614599 4.907354 40 H 5.161782 5.049964 3.426966 5.636445 6.479498 41 H 5.623866 5.704641 3.426534 5.379734 7.006988 42 H 4.969408 2.862400 3.711511 6.238382 5.568265 43 H 4.949662 5.364069 7.153251 5.830698 3.498206 44 H 6.419489 4.448443 4.798523 7.183221 6.978369 45 H 6.339655 6.867026 8.569988 6.883402 4.849161 46 H 4.546916 5.148349 6.111369 4.615903 3.708974 47 H 8.285554 8.718871 10.374727 8.627706 6.868259 48 H 7.027530 7.462867 8.476374 6.967835 6.135378 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620446 6.751667 0.000000 19 C 1.385825 2.786133 7.983547 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439791 4.090471 6.840321 4.147254 4.709972 22 C 6.648508 7.243152 1.373373 8.011348 8.523833 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880886 7.709710 1.467739 9.232355 9.085537 25 C 4.602854 4.080711 7.279535 5.198140 4.728725 26 C 9.106616 9.076534 2.508201 10.473385 10.449395 27 C 8.053439 7.460780 2.478558 9.350519 8.835494 28 C 10.292963 10.057096 3.777477 11.649487 11.439999 29 C 9.369728 8.619475 3.758539 10.646544 9.979854 30 C 10.414138 9.856159 4.267155 11.731515 11.230772 31 C 11.753726 11.065003 5.695684 13.054169 12.426687 32 H 2.755104 3.856969 4.315350 3.989154 4.830253 33 H 4.123338 4.468700 3.612756 5.446804 5.718625 34 H 2.909169 4.161241 4.713630 4.189131 5.156044 35 H 4.550910 3.809528 4.075186 5.572600 4.968497 36 H 3.362224 2.986498 5.339824 4.149032 3.837180 37 H 4.552822 4.616814 4.323542 5.521905 5.572781 38 H 3.982395 2.866210 4.858416 5.029625 4.178669 39 H 3.355141 1.084345 6.524323 3.870426 2.149189 40 H 2.154289 3.869942 8.651543 1.083857 3.414797 41 H 3.846535 2.167049 8.857361 3.404489 1.084607 42 H 3.347959 4.591120 7.109883 3.980621 5.090031 43 H 7.567312 8.279003 2.219688 8.921912 9.548426 44 H 5.483621 4.605680 7.994925 5.958341 5.140051 45 H 9.245783 9.484201 2.740928 10.618021 10.833705 46 H 7.274599 6.488011 2.666022 8.525478 7.850863 47 H 11.234323 11.094265 4.655302 12.600677 12.476545 48 H 9.697023 8.688900 4.628180 10.915261 10.011797 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711885 8.835077 0.000000 24 C 7.860211 2.536350 9.745358 0.000000 25 C 2.089820 7.649738 5.229712 8.000279 0.000000 26 C 8.956386 3.029932 11.059104 1.403614 9.169578 27 C 7.983197 3.768197 9.669893 1.403619 7.768579 28 C 10.003422 4.411562 12.148238 2.425141 10.004787 29 C 9.139057 4.951283 10.892421 2.426003 8.733053 30 C 10.088612 5.212552 12.075855 2.799652 9.808916 31 C 11.323957 6.617405 13.335201 4.228206 10.894779 32 H 4.797841 4.233773 4.857110 5.688928 5.924603 33 H 3.247297 3.775268 6.101368 4.631260 3.889945 34 H 2.645779 4.497513 5.139777 5.981707 4.132599 35 H 6.304797 4.871534 5.719356 4.864114 6.452121 36 H 5.961835 5.803187 4.322949 6.375269 6.415484 37 H 6.876179 4.697766 5.948905 5.370397 7.496877 38 H 3.671117 5.579687 5.075997 5.536525 3.129238 39 H 4.554453 7.206524 3.375028 7.309970 4.103381 40 H 4.637614 8.530740 2.164087 9.965439 5.932721 41 H 5.520009 9.390061 2.146722 9.746107 5.204133 42 H 1.080769 6.922514 4.803395 8.247775 3.149717 43 H 7.584387 1.081201 9.807967 2.945855 8.443406 44 H 3.135163 8.478634 5.778289 8.578878 1.081215 45 H 9.135364 2.738634 11.322593 2.164556 9.573044 46 H 7.325167 4.029000 8.748650 2.148144 7.001341 47 H 10.886283 5.076642 13.148502 3.409853 10.947109 48 H 9.441384 5.892844 11.027371 3.411068 8.806542 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810334 6.134391 8.076454 7.512753 8.386288 33 H 5.731795 4.911123 6.825708 6.150370 7.008230 34 H 7.024738 6.428096 8.244561 7.740963 8.563134 35 H 6.187783 4.660778 7.125647 5.841414 6.979743 36 H 7.661137 6.340316 8.715504 7.574347 8.680335 37 H 6.510402 5.573763 7.606920 6.818028 7.743768 38 H 6.874849 5.163848 7.721988 6.239859 7.448461 39 H 8.704055 6.881573 9.575418 7.946322 9.241482 40 H 11.149973 10.190634 12.375473 11.514704 12.545640 41 H 11.133060 9.363932 12.047889 10.426385 11.729317 42 H 9.279296 8.531143 10.408263 9.744949 10.622523 43 H 2.927578 4.311150 4.259460 5.312245 5.292638 44 H 9.750850 8.196824 10.477773 9.042808 10.155938 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323100 3.301014 0.000000 34 H 9.926082 2.578043 1.778475 0.000000 35 H 8.218999 3.061664 4.289498 4.727679 0.000000 36 H 9.955243 2.501202 4.743094 4.520058 1.775665 37 H 9.049629 2.483880 4.905982 4.855764 1.774301 38 H 8.613648 4.033235 2.566672 3.473943 3.486925 39 H 10.381231 4.310307 4.507690 4.621308 3.490962 40 H 13.895286 4.521079 6.125993 4.662535 6.452670 41 H 12.859430 5.808505 6.569962 6.159497 5.525937 42 H 11.905691 4.726892 3.641064 2.544243 6.711922 43 H 6.626663 5.172336 4.590745 5.263002 5.934253 44 H 11.147476 6.857701 4.779904 5.184215 7.047453 45 H 4.583085 6.842668 5.943456 7.047640 6.647632 46 H 4.597651 5.563013 4.412954 5.915854 3.817431 47 H 2.673696 8.957249 7.720615 9.090495 8.141771 48 H 2.673387 8.041576 6.637036 8.267131 6.066352 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983409 4.821882 0.000000 39 H 3.133838 4.672219 2.394667 0.000000 40 H 4.961191 6.180778 6.006827 4.954205 0.000000 41 H 4.505165 6.274354 4.731614 2.501101 4.303187 42 H 6.195791 7.016081 4.496712 5.224884 4.234241 43 H 6.849199 5.674912 6.556662 8.261225 9.376039 44 H 7.091667 8.242645 3.647985 4.460051 6.724188 45 H 7.970157 6.712380 7.409555 9.223221 11.207136 46 H 5.513630 4.974358 4.242917 5.854040 9.416269 47 H 9.700418 8.515557 8.757518 10.637811 13.290359 48 H 7.821835 7.237586 6.324786 7.910423 11.839953 41 42 43 44 45 41 H 0.000000 42 H 5.989788 0.000000 43 H 10.432953 7.587131 0.000000 44 H 5.409286 4.166864 9.274824 0.000000 45 H 11.589691 9.337780 2.281249 10.236679 0.000000 46 H 8.334647 7.935737 4.777581 7.401071 4.298872 47 H 13.105046 11.246538 4.716189 11.429253 2.459456 48 H 10.351872 10.136363 6.332087 8.995977 4.963540 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1766157420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1223568517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1466 488. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001214 -0.000001741 -0.000001456 2 9 0.000000826 -0.000001197 0.000000998 3 9 -0.000000695 0.000000879 0.000002686 4 8 -0.000000584 0.000000781 0.000000506 5 7 0.000000372 -0.000000652 0.000002415 6 7 0.000000227 -0.000000135 -0.000001361 7 7 -0.000000147 0.000000189 0.000002605 8 7 0.000000350 -0.000000408 0.000003975 9 7 -0.000000797 0.000001248 -0.000003402 10 6 0.000000005 -0.000000010 0.000000634 11 6 0.000000145 -0.000000165 -0.000000560 12 6 0.000000504 -0.000000710 0.000001162 13 6 -0.000000193 0.000000276 0.000001113 14 6 -0.000000370 0.000000530 -0.000001273 15 6 0.000000446 -0.000000639 -0.000001077 16 6 0.000000230 -0.000000387 0.000001429 17 6 -0.000000839 0.000001113 0.000001475 18 6 0.000000463 -0.000000712 -0.000001895 19 6 0.000000108 -0.000000171 0.000001877 20 6 -0.000001004 0.000001327 0.000002012 21 6 0.000000630 -0.000000875 0.000003102 22 6 0.000001199 -0.000001554 -0.000001921 23 6 -0.000000485 0.000000707 0.000002133 24 6 0.000000254 -0.000000297 -0.000002188 25 6 -0.000000386 0.000000241 0.000003814 26 6 0.000000597 -0.000000781 -0.000002796 27 6 -0.000000421 0.000000588 -0.000001906 28 6 0.000000305 -0.000000411 -0.000003046 29 6 -0.000000698 0.000000975 -0.000002213 30 6 -0.000000307 0.000000503 -0.000002827 31 6 -0.000000547 0.000000900 -0.000003157 32 1 0.000000532 -0.000000733 -0.000000585 33 1 0.000000555 -0.000000797 0.000000884 34 1 0.000000933 -0.000001373 0.000001119 35 1 -0.000000732 0.000001075 -0.000001318 36 1 -0.000000589 0.000000839 -0.000000892 37 1 -0.000000221 0.000000358 -0.000002077 38 1 -0.000000589 0.000000811 0.000001307 39 1 -0.000001155 0.000001606 0.000001344 40 1 0.000000448 -0.000000682 0.000001998 41 1 -0.000001463 0.000001996 0.000002287 42 1 0.000001009 -0.000001524 0.000003122 43 1 0.000001549 -0.000002099 -0.000002227 44 1 -0.000000559 0.000000693 0.000004236 45 1 0.000001057 -0.000001441 -0.000003054 46 1 -0.000000632 0.000000941 -0.000001422 47 1 0.000000593 -0.000000743 -0.000003586 48 1 -0.000001140 0.000001660 -0.000001998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004236 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000026 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 70 DE= 4.87D-11 DEPred=-4.37D-12 R=-1.11D+01 Trust test=-1.11D+01 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00116 0.00245 0.00333 0.00372 0.00635 Eigenvalues --- 0.00683 0.01018 0.01232 0.01473 0.01539 Eigenvalues --- 0.01822 0.01906 0.01922 0.02050 0.02062 Eigenvalues --- 0.02123 0.02130 0.02165 0.02172 0.02177 Eigenvalues --- 0.02184 0.02197 0.02207 0.02221 0.02225 Eigenvalues --- 0.02245 0.02255 0.02266 0.02271 0.02438 Eigenvalues --- 0.02483 0.02511 0.02774 0.03258 0.04063 Eigenvalues --- 0.04905 0.05127 0.05423 0.05621 0.05655 Eigenvalues --- 0.05681 0.05944 0.06278 0.06701 0.06939 Eigenvalues --- 0.07892 0.08501 0.08730 0.09195 0.12645 Eigenvalues --- 0.14065 0.14977 0.15640 0.15966 0.15997 Eigenvalues --- 0.16000 0.16005 0.16007 0.16010 0.16027 Eigenvalues --- 0.16077 0.16122 0.16238 0.16335 0.17317 Eigenvalues --- 0.17922 0.20229 0.20772 0.21864 0.22042 Eigenvalues --- 0.22541 0.22769 0.23161 0.23971 0.24204 Eigenvalues --- 0.24541 0.24727 0.24956 0.25006 0.25242 Eigenvalues --- 0.25334 0.25845 0.26021 0.26459 0.27477 Eigenvalues --- 0.28106 0.28728 0.30747 0.32002 0.32132 Eigenvalues --- 0.33055 0.33724 0.34277 0.34452 0.34453 Eigenvalues --- 0.34598 0.34701 0.34899 0.35277 0.35342 Eigenvalues --- 0.35367 0.35389 0.35468 0.35552 0.35573 Eigenvalues --- 0.35737 0.35934 0.35980 0.36215 0.36335 Eigenvalues --- 0.37582 0.41112 0.42029 0.42350 0.42902 Eigenvalues --- 0.43335 0.44667 0.45077 0.45657 0.46047 Eigenvalues --- 0.46555 0.46692 0.47251 0.47441 0.47733 Eigenvalues --- 0.48865 0.49402 0.49716 0.50092 0.52274 Eigenvalues --- 0.53244 0.53831 0.55503 0.56551 0.61382 Eigenvalues --- 0.63257 0.67071 1.26399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.37085815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16028213D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 -0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 -0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 -0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 -0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 -0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 -0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00001 -0.00001 3.12621 D5 -2.85312 -0.00000 0.00000 0.00001 0.00001 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76854 D7 1.34125 0.00000 0.00000 0.00001 0.00001 1.34126 D8 3.00616 0.00000 0.00000 0.00000 0.00000 3.00616 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01163 0.00000 0.00000 0.00000 0.00000 -1.01163 D11 1.06832 0.00000 0.00000 0.00000 0.00000 1.06832 D12 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D13 1.94719 0.00000 0.00000 0.00001 0.00001 1.94720 D14 -2.25604 0.00000 0.00000 0.00001 0.00001 -2.25603 D15 -0.18820 0.00000 0.00000 0.00001 0.00001 -0.18820 D16 -0.02038 -0.00000 0.00000 0.00000 0.00000 -0.02038 D17 3.12989 0.00000 0.00000 -0.00000 -0.00000 3.12989 D18 -2.99384 -0.00000 0.00000 -0.00000 -0.00000 -2.99385 D19 0.15642 0.00000 0.00000 -0.00000 -0.00000 0.15641 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12690 0.00000 0.00000 0.00000 0.00000 3.12690 D22 0.00092 0.00000 0.00000 -0.00000 -0.00000 0.00091 D23 -3.12778 0.00000 0.00000 0.00000 0.00000 -3.12778 D24 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D25 3.13252 -0.00000 0.00000 0.00000 0.00000 3.13252 D26 0.01768 0.00000 0.00000 0.00000 0.00000 0.01768 D27 -3.13304 0.00000 0.00000 0.00000 0.00000 -3.13304 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D30 -0.93662 0.00000 0.00000 0.00001 0.00001 -0.93661 D31 1.22119 0.00000 0.00000 0.00001 0.00001 1.22120 D32 -3.01190 0.00000 0.00000 0.00001 0.00001 -3.01189 D33 -3.00728 0.00000 0.00000 0.00001 0.00001 -3.00727 D34 -0.84947 0.00000 0.00000 0.00001 0.00001 -0.84946 D35 1.20063 0.00000 0.00000 0.00001 0.00001 1.20064 D36 1.16883 0.00000 0.00000 0.00001 0.00001 1.16884 D37 -2.95654 -0.00000 0.00000 0.00001 0.00001 -2.95653 D38 -0.90644 0.00000 0.00000 0.00001 0.00001 -0.90643 D39 1.23629 -0.00000 0.00000 -0.00000 -0.00000 1.23629 D40 -0.84481 -0.00000 0.00000 -0.00000 -0.00000 -0.84481 D41 -2.95508 -0.00000 0.00000 -0.00000 -0.00000 -2.95509 D42 -2.98970 -0.00000 0.00000 -0.00000 -0.00000 -2.98970 D43 1.21239 -0.00000 0.00000 -0.00000 -0.00000 1.21239 D44 -0.89788 -0.00000 0.00000 -0.00000 -0.00000 -0.89789 D45 -0.88608 -0.00000 0.00000 -0.00000 -0.00000 -0.88608 D46 -2.96718 0.00000 0.00000 -0.00000 -0.00000 -2.96718 D47 1.20573 0.00000 0.00000 -0.00000 -0.00000 1.20573 D48 -3.05714 0.00000 0.00000 0.00000 0.00000 -3.05714 D49 0.07309 0.00000 0.00000 0.00000 0.00000 0.07309 D50 1.15562 0.00000 0.00000 0.00000 0.00000 1.15562 D51 -1.99734 0.00000 0.00000 -0.00000 -0.00000 -1.99734 D52 -0.95590 -0.00000 0.00000 0.00000 0.00000 -0.95590 D53 2.17433 -0.00000 0.00000 0.00000 0.00000 2.17433 D54 1.11577 0.00000 0.00000 0.00000 0.00000 1.11578 D55 -0.98279 0.00000 0.00000 0.00000 0.00000 -0.98279 D56 -3.07506 0.00000 0.00000 0.00000 0.00000 -3.07506 D57 -1.05358 -0.00000 0.00000 0.00000 0.00000 -1.05358 D58 3.13104 -0.00000 0.00000 0.00000 0.00000 3.13104 D59 1.03877 -0.00000 0.00000 0.00000 0.00000 1.03877 D60 -3.12177 0.00000 0.00000 0.00000 0.00000 -3.12177 D61 1.06285 0.00000 0.00000 0.00000 0.00000 1.06285 D62 -1.02943 0.00000 0.00000 0.00000 0.00000 -1.02942 D63 1.87913 0.00000 0.00000 0.00002 0.00002 1.87915 D64 -1.25136 0.00000 0.00000 0.00002 0.00002 -1.25134 D65 -2.23768 0.00000 0.00000 0.00002 0.00002 -2.23766 D66 0.91501 0.00000 0.00000 0.00002 0.00002 0.91503 D67 -0.15533 0.00000 0.00000 0.00002 0.00002 -0.15530 D68 2.99737 0.00000 0.00000 0.00002 0.00002 2.99739 D69 -0.00735 0.00000 0.00000 -0.00000 -0.00000 -0.00735 D70 3.12620 -0.00000 0.00000 -0.00000 -0.00000 3.12620 D71 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D73 -3.12841 -0.00000 0.00000 0.00000 0.00000 -3.12841 D74 0.01975 0.00000 0.00000 -0.00000 -0.00000 0.01975 D75 0.00249 -0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13253 0.00000 0.00000 -0.00000 -0.00000 -3.13253 D77 3.13663 -0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D80 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13572 -0.00000 0.00000 0.00000 0.00000 3.13572 D84 -0.00595 -0.00000 0.00000 0.00000 0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00001 0.00001 -3.12642 D87 3.13052 -0.00000 0.00000 -0.00001 -0.00001 3.13051 D88 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96782 0.00000 0.00000 0.00006 0.00006 -2.96776 D90 0.17581 0.00000 0.00000 0.00006 0.00006 0.17587 D91 0.18833 0.00000 0.00000 0.00006 0.00006 0.18839 D92 -2.95123 0.00000 0.00000 0.00006 0.00006 -2.95117 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02243 0.00000 0.00000 0.00001 0.00001 0.02244 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12119 0.00000 0.00000 0.00001 0.00001 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.386056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632918 2.627161 2 9 0 -3.562642 -1.018305 1.751372 3 9 0 -6.953618 -0.906256 -1.480884 4 8 0 -0.769910 0.275705 -1.203493 5 7 0 -2.138936 1.986192 0.764073 6 7 0 1.556363 -1.068369 0.257617 7 7 0 -1.855375 2.696716 -0.349259 8 7 0 -3.726546 3.486160 0.631544 9 7 0 8.613720 0.927771 -1.745956 10 6 0 -1.497855 -0.216112 -0.101701 11 6 0 -0.873061 -1.582480 0.305146 12 6 0 -1.381966 0.793745 1.068176 13 6 0 -2.971753 -0.418651 -0.466330 14 6 0 -0.802273 -2.536193 -0.888773 15 6 0 0.489348 -1.405875 0.914314 16 6 0 -3.934341 -0.803532 0.467701 17 6 0 -3.417783 -0.208113 -1.772174 18 6 0 2.655956 -0.964150 1.077937 19 6 0 -5.274488 -0.974051 0.158764 20 6 0 -4.752334 -0.368043 -2.134221 21 6 0 -3.261078 2.458891 1.325333 22 6 0 2.411909 -1.233582 2.402324 23 6 0 -5.660341 -0.748620 -1.156069 24 6 0 3.943100 -0.572113 0.491571 25 6 0 -2.836253 3.584668 -0.383320 26 6 0 5.139615 -0.645048 1.221753 27 6 0 3.982974 -0.109277 -0.832944 28 6 0 6.342532 -0.258833 0.652481 29 6 0 5.180506 0.278097 -1.414067 30 6 0 6.367934 0.206277 -0.671328 31 6 0 7.605669 0.603750 -1.263610 32 1 0 -1.531021 -2.008844 1.069247 33 1 0 -0.331475 1.063782 1.198731 34 1 0 -1.765591 0.383496 2.000913 35 1 0 -0.133811 -2.135206 -1.652080 36 1 0 -1.794023 -2.674821 -1.327277 37 1 0 -0.424456 -3.511210 -0.570285 38 1 0 -0.985477 1.225350 -1.277956 39 1 0 -2.686378 0.083319 -2.517773 40 1 0 -5.988713 -1.269656 0.918532 41 1 0 -5.088775 -0.202654 -3.151976 42 1 0 -3.687191 2.036023 2.224039 43 1 0 3.095208 -1.209221 3.239882 44 1 0 -2.900712 4.328102 -1.165737 45 1 0 5.137246 -1.017457 2.241137 46 1 0 3.057526 -0.055946 -1.396247 47 1 0 7.264160 -0.319588 1.222244 48 1 0 5.204167 0.637903 -2.437756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454871 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545657 4.266737 6.301764 0.000000 5 N 4.998354 3.468242 6.048740 2.944710 0.000000 6 N 2.562172 5.332731 8.687258 3.058255 4.821004 7 N 5.869805 4.596606 6.344608 2.787336 1.350837 8 N 7.094578 4.644468 5.845482 4.734562 2.188144 9 N 9.345230 12.817265 15.677242 9.421887 11.092344 10 C 3.815788 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105432 6.373410 2.395722 3.814246 12 C 3.593747 2.916441 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826791 14 C 3.952738 4.110229 6.391114 2.829641 4.997052 15 C 1.749184 4.155658 7.834815 2.983043 4.293782 16 C 5.235002 1.353550 3.594936 3.737816 3.330747 17 C 6.233253 3.618393 3.615851 2.751129 3.589286 18 C 2.536736 6.255190 9.944588 4.298688 5.638619 19 C 6.554717 2.338541 2.347876 4.869175 4.354437 20 C 7.394373 4.115342 2.358425 4.140093 4.557673 21 C 5.884004 3.516154 5.730089 4.167395 1.340768 22 C 1.712529 6.013762 10.143941 5.040221 5.810421 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623801 11.078840 5.079813 6.603813 25 C 7.016584 5.125613 6.190778 3.986439 2.087555 26 C 4.702764 8.726344 12.394303 6.453842 7.753077 27 C 4.966843 8.027536 10.984718 4.782826 6.664776 28 C 6.077139 9.994840 13.481765 7.370020 8.774274 29 C 6.285550 9.388466 12.191969 5.954141 7.825351 30 C 6.759511 10.294922 13.392418 7.157991 8.808820 31 C 8.184058 11.681282 14.638994 8.382216 10.048879 32 H 2.797431 2.360920 6.092899 3.311163 4.052530 33 H 3.241595 3.883418 7.410409 2.565925 2.075255 34 H 3.293328 2.292751 6.379811 3.357263 2.058590 35 H 4.400725 4.958612 6.931767 2.533445 5.181143 36 H 4.822402 3.917924 5.456449 3.125658 5.120327 37 H 3.893448 4.631725 7.088366 3.854999 5.911124 38 H 5.145167 4.566464 6.340633 0.976647 2.465610 39 H 6.426975 4.495221 4.501526 2.331779 3.832902 40 H 6.972897 2.577328 2.611571 5.841835 5.044322 41 H 8.347080 5.199730 2.601008 4.762144 5.369175 42 H 5.780787 3.093194 5.749175 4.832932 2.128633 43 H 2.449400 6.824886 11.106589 6.073526 6.613362 44 H 7.958273 6.126316 6.627508 4.578610 3.128740 45 H 4.435313 8.713662 12.651276 6.959327 8.009148 46 H 4.893346 7.393258 10.047546 3.846610 5.986696 47 H 6.780769 10.862220 14.484347 8.413373 9.692511 48 H 7.109451 9.856406 12.292752 6.110988 8.123469 6 7 8 9 10 6 N 0.000000 7 N 5.117043 0.000000 8 N 6.985176 2.255322 0.000000 9 N 7.602970 10.708962 12.824976 0.000000 10 C 3.191191 2.945110 4.383097 10.308054 0.000000 11 C 2.483681 4.438998 5.825807 10.025337 1.556551 12 C 3.571870 2.419615 3.596777 10.385135 1.549792 13 C 4.631422 3.311422 4.125844 11.733434 1.531781 14 C 3.005309 5.365019 6.865236 10.069495 2.546780 15 C 1.297568 4.891380 6.464188 8.861623 2.529189 16 C 5.501101 4.152259 4.297846 12.858908 2.570165 17 C 5.440792 3.592191 4.418240 12.085031 2.544930 18 C 1.375824 5.982553 7.793643 6.859204 4.382380 19 C 6.832218 5.042117 4.744800 14.146632 3.860735 20 C 6.783142 4.579433 4.853511 13.434332 3.840033 21 C 6.065420 2.199277 1.324118 12.360743 3.507282 22 C 2.314956 6.420916 7.943063 7.768020 4.753066 23 C 7.360813 5.196061 4.986831 14.384264 4.326840 24 C 2.448983 6.709288 8.678285 5.391741 5.484769 25 C 6.430912 1.323533 1.353615 11.832910 4.039375 26 C 3.734762 7.909826 9.799186 4.832231 6.781705 27 C 2.828006 6.495681 8.631836 4.832480 5.530426 28 C 4.870182 8.771798 10.742986 3.509818 7.876692 29 C 4.212115 7.515794 9.685648 3.509869 6.824005 30 C 5.063484 8.598188 10.693626 2.592090 7.897691 31 C 6.457880 9.732826 11.845632 1.163535 9.213921 32 H 3.327939 4.925409 5.933547 10.929998 2.141520 33 H 2.999283 2.717539 4.209052 9.418397 2.165571 34 H 4.022732 3.298841 3.917530 11.048319 2.202771 35 H 2.764376 5.292315 7.051414 9.268761 2.819079 36 H 4.039513 5.460192 6.747541 11.021573 2.763150 37 H 3.252159 6.374538 7.830159 10.137819 3.497060 38 H 3.752344 1.945281 4.033722 9.615204 1.929746 39 H 5.199041 3.496121 4.751787 11.357861 2.709178 40 H 7.576641 5.867187 5.274234 15.005306 4.724260 41 H 7.518820 5.168795 5.456926 13.820750 4.711589 42 H 6.403041 3.227062 2.154179 12.973106 3.908245 43 H 3.358837 7.255794 8.682532 7.738171 5.766166 44 H 7.142364 2.102567 2.149671 12.020026 4.873404 45 H 4.093857 8.330785 10.071751 5.636195 7.082062 46 H 2.452296 5.727995 7.917202 5.653431 4.738459 47 H 5.836962 9.733121 11.645955 3.491050 8.862079 48 H 4.845913 7.644453 9.863610 3.491083 7.148677 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905659 3.060896 0.000000 15 C 1.502808 2.892026 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827791 4.486792 17 C 3.560864 3.635362 1.395886 3.611266 4.890554 18 C 3.665174 4.403988 5.861181 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851631 5.829162 20 C 4.740689 4.792127 2.440265 4.674933 6.151901 21 C 4.803757 2.523866 3.402060 5.991564 5.401022 22 C 3.912916 4.503719 6.154437 4.781117 2.437232 23 C 5.074300 5.062672 2.795197 5.183405 6.522050 24 C 4.924530 5.527600 6.982572 5.318037 3.578027 25 C 5.570236 3.465695 4.006471 6.469736 6.135877 26 C 6.153959 6.680174 8.288255 6.583067 4.722114 27 C 5.200639 5.763010 6.971251 5.365783 4.115763 28 C 7.344212 7.806958 9.382600 7.655721 5.970262 29 C 6.562249 7.035159 8.236686 6.632481 5.501281 30 C 7.522311 7.964417 9.362815 7.679863 6.298498 31 C 8.895474 9.287137 10.656585 8.982941 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187976 2.617986 34 H 2.745414 1.088793 2.861040 4.219342 3.076897 35 H 2.163962 4.187653 3.522283 1.090995 2.739823 36 H 2.169374 4.235438 2.686741 1.093193 3.442199 37 H 2.165093 4.704681 4.007924 1.093087 2.733406 38 H 3.225330 2.418227 2.703103 3.786057 3.728874 39 H 3.745914 3.881395 2.131157 3.614600 4.907357 40 H 5.161782 5.049963 3.426966 5.636455 6.479493 41 H 5.623865 5.704641 3.426534 5.379739 7.006990 42 H 4.969411 2.862401 3.711518 6.238390 5.568260 43 H 4.949662 5.364072 7.153252 5.830695 3.498206 44 H 6.419490 4.448443 4.798530 7.183223 6.978367 45 H 6.339645 6.867053 8.569994 6.883369 4.849153 46 H 4.546928 5.148247 6.111342 4.615972 3.708981 47 H 8.285549 8.718873 10.374730 8.627692 6.868255 48 H 7.027539 7.462774 8.476349 6.967894 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620439 6.751669 0.000000 19 C 1.385825 2.786133 7.983541 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439799 4.090479 6.840300 4.147263 4.709980 22 C 6.648504 7.243157 1.373373 8.011343 8.523836 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880876 7.709710 1.467739 9.232347 9.085538 25 C 4.602861 4.080720 7.279518 5.198149 4.728735 26 C 9.106613 9.076539 2.508200 10.473382 10.449399 27 C 8.053419 7.460772 2.478558 9.350504 8.835490 28 C 10.292957 10.057100 3.777476 11.649482 11.440004 29 C 9.369708 8.619467 3.758539 10.646529 9.979852 30 C 10.414124 9.856157 4.267154 11.731505 11.230773 31 C 11.753711 11.065001 5.695683 13.054158 12.426689 32 H 2.755101 3.856964 4.315350 3.989150 4.830247 33 H 4.123337 4.468701 3.612734 5.446804 5.718626 34 H 2.909167 4.161240 4.713610 4.189129 5.156043 35 H 4.550919 3.809538 4.075189 5.572612 4.968509 36 H 3.362236 2.986499 5.339828 4.149045 3.837185 37 H 4.552827 4.616817 4.323550 5.521911 5.572785 38 H 3.982396 2.866213 4.858413 5.029627 4.178672 39 H 3.355141 1.084345 6.524328 3.870426 2.149189 40 H 2.154289 3.869942 8.651534 1.083857 3.414797 41 H 3.846536 2.167049 8.857365 3.404489 1.084607 42 H 3.347967 4.591127 7.109860 3.980630 5.090039 43 H 7.567307 8.279008 2.219687 8.921906 9.548428 44 H 5.483628 4.605690 7.994909 5.958351 5.140063 45 H 9.245785 9.484209 2.740926 10.618020 10.833711 46 H 7.274572 6.487997 2.666023 8.525458 7.850855 47 H 11.234321 11.094272 4.655301 12.600675 12.476552 48 H 9.696997 8.688887 4.628180 10.915242 10.011792 21 22 23 24 25 21 C 0.000000 22 C 6.853980 0.000000 23 C 4.711894 8.835075 0.000000 24 C 7.860173 2.536349 9.745355 0.000000 25 C 2.089820 7.649741 5.229722 8.000243 0.000000 26 C 8.956383 3.029934 11.059105 1.403614 9.169582 27 C 7.983103 3.768191 9.669886 1.403619 7.768478 28 C 10.003403 4.411563 12.148238 2.425141 10.004773 29 C 9.138956 4.951277 10.892414 2.426002 8.732943 30 C 10.088548 5.212549 12.075852 2.799651 9.808850 31 C 11.323885 6.617402 13.335197 4.228206 10.894702 32 H 4.797846 4.233772 4.857105 5.688929 5.924606 33 H 3.247295 3.775271 6.101368 4.631222 3.889944 34 H 2.645780 4.497508 5.139776 5.981676 4.132600 35 H 6.304801 4.871530 5.719369 4.864124 6.452124 36 H 5.961844 5.803185 4.322959 6.375278 6.415489 37 H 6.876183 4.697761 5.948911 5.370416 7.496880 38 H 3.671117 5.579698 5.075999 5.536512 3.129238 39 H 4.554458 7.206532 3.375028 7.309974 4.103389 40 H 4.637622 8.530731 2.164087 9.965428 5.932729 41 H 5.520018 9.390065 2.146722 9.746112 5.204144 42 H 1.080769 6.922508 4.803404 8.247737 3.149717 43 H 7.584386 1.081201 9.807964 2.945852 8.443411 44 H 3.135163 8.478639 5.778301 8.578842 1.081215 45 H 9.135400 2.738641 11.322595 2.164555 9.573088 46 H 7.325036 4.028993 8.748639 2.148145 7.001195 47 H 10.886285 5.076644 13.148504 3.409853 10.947119 48 H 9.441250 5.892838 11.027361 3.411068 8.806389 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810329 6.134397 8.076452 7.512759 8.386290 33 H 5.731794 4.911033 6.825692 6.150281 7.008175 34 H 7.024732 6.428030 8.244544 7.740896 8.563090 35 H 6.187771 4.660825 7.125643 5.841459 6.979764 36 H 7.661127 6.340353 8.715501 7.574385 8.680354 37 H 6.510389 5.573829 7.606920 6.818094 7.743802 38 H 6.874859 5.163794 7.721988 6.239805 7.448433 39 H 8.704064 6.881569 9.575426 7.946318 9.241485 40 H 11.149966 10.190617 12.375465 11.514687 12.545627 41 H 11.133067 9.363934 12.047897 10.426389 11.729324 42 H 9.279290 8.531055 10.408242 9.744854 10.622460 43 H 2.927583 4.311139 4.259460 5.312234 5.292631 44 H 9.750856 8.196720 10.477760 9.042693 10.155869 45 H 1.085283 3.406921 2.133554 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323041 3.301016 0.000000 34 H 9.926033 2.578045 1.778475 0.000000 35 H 8.219023 3.061664 4.289490 4.727676 0.000000 36 H 9.955265 2.501204 4.743091 4.520061 1.775665 37 H 9.049668 2.483880 4.905978 4.855764 1.774301 38 H 8.613616 4.033235 2.566672 3.473942 3.486924 39 H 10.381233 4.310302 4.507691 4.621307 3.490970 40 H 13.895273 4.521075 6.125992 4.662533 6.452681 41 H 12.859438 5.808499 6.569964 6.159496 5.525950 42 H 11.905620 4.726898 3.641063 2.544244 6.711927 43 H 6.626656 5.172335 4.590751 5.262999 5.934249 44 H 11.147395 6.857703 4.779903 5.184215 7.047455 45 H 4.583086 6.842658 5.943490 7.047662 6.647597 46 H 4.597651 5.563024 4.412826 5.915764 3.817512 47 H 2.673696 8.957244 7.720618 9.090493 8.141756 48 H 2.673387 8.041586 6.636923 8.267045 6.066418 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983404 4.821882 0.000000 39 H 3.133834 4.672220 2.394670 0.000000 40 H 4.961206 6.180785 6.006828 4.954205 0.000000 41 H 4.505167 6.274357 4.731617 2.501101 4.303187 42 H 6.195804 7.016088 4.496712 5.224889 4.234250 43 H 6.849197 5.674906 6.556675 8.261234 9.376029 44 H 7.091671 8.242647 3.647985 4.460059 6.724197 45 H 7.970127 6.712334 7.409584 9.223233 11.207133 46 H 5.513691 4.974460 4.242827 5.854028 9.416248 47 H 9.700405 8.515540 8.757531 10.637823 13.290354 48 H 7.821890 7.237678 6.324707 7.910415 11.839932 41 42 43 44 45 41 H 0.000000 42 H 5.989796 0.000000 43 H 10.432958 7.587126 0.000000 44 H 5.409299 4.166864 9.274831 0.000000 45 H 11.589697 9.337812 2.281268 10.236726 0.000000 46 H 8.334647 7.935617 4.777568 7.400920 4.298872 47 H 13.105056 11.246537 4.716193 11.429265 2.459457 48 H 10.351874 10.136238 6.332073 8.995813 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772676924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230088165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2643. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001313 -0.000001724 -0.000001284 2 9 0.000000863 -0.000001216 0.000001107 3 9 -0.000000556 0.000000895 0.000002714 4 8 -0.000000521 0.000000721 0.000000762 5 7 0.000000150 -0.000000568 0.000002619 6 7 0.000000053 -0.000000185 -0.000001489 7 7 0.000000032 0.000000165 0.000002547 8 7 0.000000298 -0.000000864 0.000004371 9 7 -0.000000889 0.000001200 -0.000003375 10 6 -0.000000058 0.000000099 0.000000397 11 6 0.000000056 -0.000000299 -0.000000654 12 6 0.000000476 -0.000000703 0.000001214 13 6 -0.000000335 0.000000214 0.000001222 14 6 -0.000000378 0.000000580 -0.000001342 15 6 0.000000563 -0.000000563 -0.000001171 16 6 0.000000159 -0.000000300 0.000000978 17 6 -0.000000705 0.000001096 0.000001652 18 6 0.000000336 -0.000000717 -0.000001903 19 6 0.000000373 -0.000000183 0.000002072 20 6 -0.000000859 0.000001381 0.000001960 21 6 0.000000478 -0.000000724 0.000003050 22 6 0.000001118 -0.000001594 -0.000001779 23 6 -0.000000847 0.000000627 0.000002157 24 6 0.000000375 -0.000000289 -0.000002118 25 6 -0.000000292 0.000000403 0.000003614 26 6 0.000000679 -0.000000735 -0.000002697 27 6 -0.000000354 0.000000606 -0.000002170 28 6 0.000000316 -0.000000372 -0.000003066 29 6 -0.000000636 0.000000950 -0.000002211 30 6 -0.000000387 0.000000497 -0.000002856 31 6 -0.000000478 0.000000913 -0.000003140 32 1 0.000000584 -0.000000756 -0.000000601 33 1 0.000000581 -0.000000815 0.000000886 34 1 0.000000976 -0.000001305 0.000001078 35 1 -0.000000752 0.000001049 -0.000001295 36 1 -0.000000544 0.000000855 -0.000000855 37 1 -0.000000227 0.000000373 -0.000002061 38 1 -0.000000637 0.000000800 0.000001259 39 1 -0.000001196 0.000001614 0.000001332 40 1 0.000000408 -0.000000688 0.000001955 41 1 -0.000001501 0.000002008 0.000002226 42 1 0.000001142 -0.000001461 0.000002943 43 1 0.000001524 -0.000002137 -0.000002196 44 1 -0.000000554 0.000000733 0.000004191 45 1 0.000001067 -0.000001377 -0.000003067 46 1 -0.000000664 0.000000898 -0.000001407 47 1 0.000000588 -0.000000716 -0.000003574 48 1 -0.000001136 0.000001613 -0.000001996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004371 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000066 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 71 DE= -3.09D-11 DEPred=-1.39D-11 R= 2.23D+00 Trust test= 2.23D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00068 0.00227 0.00357 0.00409 0.00644 Eigenvalues --- 0.00683 0.01033 0.01272 0.01463 0.01540 Eigenvalues --- 0.01821 0.01911 0.01923 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02165 0.02172 0.02178 Eigenvalues --- 0.02185 0.02197 0.02207 0.02221 0.02227 Eigenvalues --- 0.02245 0.02255 0.02267 0.02273 0.02442 Eigenvalues --- 0.02492 0.02512 0.02773 0.03246 0.04081 Eigenvalues --- 0.04909 0.05199 0.05453 0.05625 0.05659 Eigenvalues --- 0.05681 0.05945 0.06282 0.06710 0.06929 Eigenvalues --- 0.07897 0.08540 0.08752 0.09205 0.12685 Eigenvalues --- 0.14475 0.14979 0.15738 0.15971 0.15999 Eigenvalues --- 0.16000 0.16006 0.16007 0.16011 0.16031 Eigenvalues --- 0.16077 0.16130 0.16285 0.16333 0.17328 Eigenvalues --- 0.17949 0.20263 0.20806 0.21964 0.22089 Eigenvalues --- 0.22583 0.22792 0.23247 0.23986 0.24245 Eigenvalues --- 0.24615 0.24746 0.24969 0.25002 0.25274 Eigenvalues --- 0.25361 0.25877 0.26072 0.26512 0.27484 Eigenvalues --- 0.28092 0.28735 0.30762 0.32062 0.32333 Eigenvalues --- 0.33068 0.33760 0.34280 0.34453 0.34470 Eigenvalues --- 0.34601 0.34720 0.34893 0.35333 0.35342 Eigenvalues --- 0.35369 0.35418 0.35474 0.35552 0.35619 Eigenvalues --- 0.35744 0.35938 0.35984 0.36257 0.36449 Eigenvalues --- 0.37735 0.41317 0.42120 0.42368 0.42891 Eigenvalues --- 0.43347 0.44705 0.45161 0.45797 0.46283 Eigenvalues --- 0.46564 0.46955 0.47379 0.47478 0.47815 Eigenvalues --- 0.49166 0.49673 0.49805 0.50398 0.52373 Eigenvalues --- 0.53721 0.54100 0.56124 0.57029 0.61679 Eigenvalues --- 0.63305 0.67584 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-8.23798039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.29786 0.70214 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 -0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 0.00000 -0.00000 0.00000 0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 -0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 -0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 -0.00000 0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69958 0.00000 -0.00000 0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 -0.00000 0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 -0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 0.00000 2.09164 A4 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 -0.00000 0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 0.00000 -0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90092 0.00000 -0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 -0.00000 0.00000 1.92269 A13 1.90962 0.00000 -0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 -0.00000 0.00000 -0.00000 1.91537 A15 1.94105 0.00000 -0.00000 0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 -0.00000 0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 -0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 -0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 -0.00000 0.00000 -0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 -0.00000 -0.00000 0.00000 -0.00000 1.88252 A24 1.89988 -0.00000 -0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 0.00000 -0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 0.00000 -0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 0.00000 2.10622 A29 2.03462 0.00000 -0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 -0.00000 0.00000 -0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 0.00000 2.12105 A38 2.17841 -0.00000 -0.00000 0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 0.00000 -0.00000 0.00000 0.00000 2.13214 A43 2.05811 0.00000 0.00000 -0.00000 0.00000 2.05811 A44 2.09291 -0.00000 -0.00000 0.00000 -0.00000 2.09291 A45 2.00214 0.00000 -0.00000 0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 -0.00000 0.00000 -0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 0.00000 2.06627 A52 2.12226 0.00000 -0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 -0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 -0.00000 0.00000 0.00000 1.92665 A55 2.14139 -0.00000 -0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 -0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 0.00000 1.92151 A58 2.10887 -0.00000 -0.00000 -0.00000 -0.00000 2.10887 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 -0.00000 -0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07581 0.00000 -0.00000 0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 -0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 0.00000 2.09971 A71 2.07533 0.00000 -0.00000 0.00000 -0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 0.00000 2.10859 A73 2.07375 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-3.13839 D115 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00274 0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 -0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.126656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632902 2.627160 2 9 0 -3.562646 -1.018320 1.751363 3 9 0 -6.953610 -0.906259 -1.480906 4 8 0 -0.769908 0.275728 -1.203479 5 7 0 -2.138952 1.986190 0.764096 6 7 0 1.556368 -1.068365 0.257615 7 7 0 -1.855393 2.696725 -0.349230 8 7 0 -3.726574 3.486146 0.631572 9 7 0 8.613733 0.927726 -1.745974 10 6 0 -1.497856 -0.216103 -0.101696 11 6 0 -0.873057 -1.582471 0.305142 12 6 0 -1.381976 0.793745 1.068191 13 6 0 -2.971751 -0.418645 -0.466331 14 6 0 -0.802265 -2.536174 -0.888784 15 6 0 0.489351 -1.405866 0.914311 16 6 0 -3.934342 -0.803538 0.467692 17 6 0 -3.417777 -0.208098 -1.772175 18 6 0 2.655960 -0.964143 1.077935 19 6 0 -5.274486 -0.974060 0.158749 20 6 0 -4.752326 -0.368031 -2.134229 21 6 0 -3.261100 2.458876 1.325356 22 6 0 2.411910 -1.233568 2.402323 23 6 0 -5.660335 -0.748621 -1.156084 24 6 0 3.943105 -0.572113 0.491568 25 6 0 -2.836278 3.584669 -0.383287 26 6 0 5.139613 -0.644997 1.221767 27 6 0 3.982990 -0.109339 -0.832969 28 6 0 6.342531 -0.258793 0.652492 29 6 0 5.180524 0.278023 -1.414096 30 6 0 6.367944 0.206254 -0.671339 31 6 0 7.605681 0.603714 -1.263624 32 1 0 -1.531016 -2.008844 1.069239 33 1 0 -0.331487 1.063788 1.198752 34 1 0 -1.765601 0.383487 2.000923 35 1 0 -0.133805 -2.135180 -1.652089 36 1 0 -1.794015 -2.674803 -1.327289 37 1 0 -0.424444 -3.511193 -0.570304 38 1 0 -0.985482 1.225371 -1.277937 39 1 0 -2.686371 0.083343 -2.517769 40 1 0 -5.988713 -1.269676 0.918511 41 1 0 -5.088764 -0.202635 -3.151984 42 1 0 -3.687213 2.035998 2.224057 43 1 0 3.095207 -1.209209 3.239883 44 1 0 -2.900740 4.328110 -1.165699 45 1 0 5.137237 -1.017354 2.241171 46 1 0 3.057548 -0.056047 -1.396285 47 1 0 7.264153 -0.319508 1.222270 48 1 0 5.204192 0.637781 -2.437801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545647 4.266736 6.301764 0.000000 5 N 4.998342 3.468239 6.048738 2.944710 0.000000 6 N 2.562172 5.332738 8.687258 3.058257 4.821019 7 N 5.869792 4.596603 6.344604 2.787337 1.350837 8 N 7.094566 4.644462 5.845473 4.734562 2.188144 9 N 9.345232 12.817280 15.677242 9.421895 11.092386 10 C 3.815781 2.888034 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373410 2.395721 3.814247 12 C 3.593736 2.916440 6.358539 2.409037 1.444788 13 C 4.998379 2.372116 4.137913 2.423563 2.826790 14 C 3.952744 4.110226 6.391109 2.829642 4.997052 15 C 1.749184 4.155662 7.834815 2.983040 4.293785 16 C 5.235002 1.353551 3.594936 3.737816 3.330745 17 C 6.233250 3.618393 3.615851 2.751130 3.589285 18 C 2.536737 6.255198 9.944589 4.298686 5.638630 19 C 6.554719 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557672 21 C 5.883992 3.516149 5.730084 4.167395 1.340768 22 C 1.712529 6.013767 10.143942 5.040213 5.810420 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623811 11.078841 5.079814 6.603833 25 C 7.016572 5.125608 6.190769 3.986439 2.087555 26 C 4.702765 8.726348 12.394302 6.453835 7.753072 27 C 4.966845 8.027555 10.984722 4.782843 6.664836 28 C 6.077139 9.994846 13.481764 7.370016 8.774279 29 C 6.285552 9.388485 12.191972 5.954158 7.825413 30 C 6.759512 10.294935 13.392419 7.157997 8.808855 31 C 8.184060 11.681296 14.638995 8.382224 10.048919 32 H 2.797433 2.360921 6.092902 3.311163 4.052530 33 H 3.241580 3.883419 7.410409 2.565924 2.075255 34 H 3.293318 2.292752 6.379813 3.357263 2.058590 35 H 4.400731 4.958610 6.931760 2.533447 5.181144 36 H 4.822407 3.917919 5.456443 3.125661 5.120326 37 H 3.893459 4.631723 7.088362 3.855000 5.911124 38 H 5.145156 4.566463 6.340631 0.976646 2.465612 39 H 6.426969 4.495221 4.501525 2.331780 3.832902 40 H 6.972901 2.577328 2.611570 5.841835 5.044320 41 H 8.347078 5.199730 2.601008 4.762145 5.369174 42 H 5.780776 3.093189 5.749171 4.832931 2.128633 43 H 2.449399 6.824891 11.106590 6.073518 6.613359 44 H 7.958260 6.126311 6.627498 4.578610 3.128740 45 H 4.435313 8.713660 12.651275 6.959312 8.009117 46 H 4.893348 7.393282 10.047552 3.846643 5.986785 47 H 6.780769 10.862222 14.484344 8.413365 9.692501 48 H 7.109454 9.856430 12.292756 6.111015 8.123553 6 7 8 9 10 6 N 0.000000 7 N 5.117057 0.000000 8 N 6.985191 2.255322 0.000000 9 N 7.602970 10.709008 12.825031 0.000000 10 C 3.191196 2.945110 4.383095 10.308065 0.000000 11 C 2.483680 4.438999 5.825805 10.025335 1.556552 12 C 3.571884 2.419616 3.596777 10.385166 1.549792 13 C 4.631425 3.311419 4.125839 11.733441 1.531781 14 C 3.005303 5.365020 6.865232 10.069479 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501105 4.152256 4.297839 12.858918 2.570165 17 C 5.440793 3.592188 4.418235 12.085033 2.544930 18 C 1.375824 5.982563 7.793655 6.859205 4.382382 19 C 6.832220 5.042113 4.744791 14.146639 3.860735 20 C 6.783141 4.579429 4.853504 13.434332 3.840033 21 C 6.065434 2.199277 1.324117 12.360791 3.507280 22 C 2.314956 6.420913 7.943063 7.768022 4.753063 23 C 7.360814 5.196056 4.986822 14.384267 4.326840 24 C 2.448983 6.709309 8.678310 5.391741 5.484775 25 C 6.430927 1.323533 1.353615 11.832963 4.039373 26 C 3.734766 7.909820 9.799181 4.832231 6.781702 27 C 2.828002 6.495746 8.631904 4.832480 5.530445 28 C 4.870184 8.771802 10.742993 3.509818 7.876693 29 C 4.212111 7.515862 9.685722 3.509869 6.824024 30 C 5.063484 8.598225 10.693669 2.592090 7.897701 31 C 6.457879 9.732869 11.845682 1.163535 9.213932 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999301 2.717539 4.209053 9.418433 2.165571 34 H 4.022745 3.298841 3.917529 11.048349 2.202771 35 H 2.764371 5.292316 7.051412 9.268744 2.819080 36 H 4.039508 5.460191 6.747535 11.021557 2.763150 37 H 3.252149 6.374538 7.830155 10.137793 3.497059 38 H 3.752351 1.945283 4.033723 9.615226 1.929745 39 H 5.199040 3.496120 4.751783 11.357860 2.709179 40 H 7.576645 5.867183 5.274225 15.005315 4.724260 41 H 7.518819 5.168792 5.456919 13.820745 4.711589 42 H 6.403054 3.227062 2.154179 12.973152 3.908244 43 H 3.358837 7.255790 8.682531 7.738177 5.766163 44 H 7.142378 2.102567 2.149672 12.020083 4.873403 45 H 4.093864 8.330752 10.071716 5.636194 7.082053 46 H 2.452287 5.728094 7.917300 5.653431 4.738489 47 H 5.836965 9.733109 11.645945 3.491050 8.862075 48 H 4.845908 7.644549 9.863712 3.491083 7.148703 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060893 0.000000 15 C 1.502808 2.892029 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827788 4.486794 17 C 3.560864 3.635362 1.395886 3.611263 4.890553 18 C 3.665174 4.403997 5.861183 4.277685 2.217225 19 C 4.445692 4.370796 2.449857 4.851627 5.829163 20 C 4.740689 4.792127 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402057 5.991561 5.401025 22 C 3.912916 4.503718 6.154436 4.781119 2.437232 23 C 5.074300 5.062672 2.795197 5.183400 6.522050 24 C 4.924530 5.527618 6.982576 5.318031 3.578027 25 C 5.570235 3.465695 4.006466 6.469734 6.135879 26 C 6.153963 6.680171 8.288253 6.583077 4.722117 27 C 5.200635 5.763057 6.971264 5.365754 4.115761 28 C 7.344215 7.806962 9.382600 7.655725 5.970264 29 C 6.562245 7.035206 8.236698 6.632453 5.501279 30 C 7.522310 7.964444 9.362822 7.679850 6.298498 31 C 8.895472 9.287166 10.656593 8.982926 7.708695 32 H 1.094783 2.806549 2.638641 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187979 2.617990 34 H 2.745415 1.088793 2.861042 4.219342 3.076900 35 H 2.163962 4.187655 3.522280 1.090995 2.739823 36 H 2.169374 4.235437 2.686738 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786057 3.728873 39 H 3.745914 3.881395 2.131158 3.614598 4.907355 40 H 5.161783 5.049964 3.426966 5.636450 6.479496 41 H 5.623865 5.704641 3.426534 5.379736 7.006989 42 H 4.969409 2.862400 3.711515 6.238386 5.568262 43 H 4.949662 5.364069 7.153251 5.830697 3.498206 44 H 6.419489 4.448443 4.798524 7.183221 6.978369 45 H 6.339653 6.867030 8.569989 6.883394 4.849159 46 H 4.546919 5.148316 6.111361 4.615923 3.708976 47 H 8.285553 8.718866 10.374727 8.627704 6.868258 48 H 7.027532 7.462836 8.476366 6.967853 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620443 6.751668 0.000000 19 C 1.385825 2.786133 7.983544 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439794 4.090476 6.840312 4.147257 4.709977 22 C 6.648506 7.243154 1.373373 8.011345 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880882 7.709710 1.467739 9.232352 9.085538 25 C 4.602855 4.080715 7.279529 5.198142 4.728728 26 C 9.106614 9.076536 2.508201 10.473383 10.449396 27 C 8.053432 7.460778 2.478558 9.350514 8.835494 28 C 10.292960 10.057097 3.777477 11.649484 11.440001 29 C 9.369721 8.619473 3.758539 10.646539 9.979854 30 C 10.414133 9.856159 4.267155 11.731512 11.230773 31 C 11.753720 11.065003 5.695684 13.054165 12.426688 32 H 2.755103 3.856966 4.315350 3.989152 4.830250 33 H 4.123338 4.468701 3.612747 5.446804 5.718626 34 H 2.909168 4.161242 4.713620 4.189131 5.156044 35 H 4.550915 3.809533 4.075187 5.572606 4.968503 36 H 3.362230 2.986497 5.339826 4.149038 3.837181 37 H 4.552825 4.616814 4.323546 5.521908 5.572782 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651539 1.083857 3.414797 41 H 3.846535 2.167049 8.857362 3.404489 1.084607 42 H 3.347962 4.591125 7.109872 3.980626 5.090037 43 H 7.567309 8.279005 2.219688 8.921909 9.548426 44 H 5.483622 4.605683 7.994920 5.958342 5.140054 45 H 9.245782 9.484203 2.740927 10.618019 10.833707 46 H 7.274591 6.488008 2.666022 8.525472 7.850862 47 H 11.234321 11.094267 4.655302 12.600675 12.476547 48 H 9.697015 8.688897 4.628180 10.915256 10.011797 21 22 23 24 25 21 C 0.000000 22 C 6.853980 0.000000 23 C 4.711889 8.835076 0.000000 24 C 7.860196 2.536350 9.745357 0.000000 25 C 2.089819 7.649739 5.229714 8.000266 0.000000 26 C 8.956379 3.029933 11.059104 1.403614 9.169575 27 C 7.983165 3.768195 9.669891 1.403619 7.768547 28 C 10.003410 4.411562 12.148238 2.425141 10.004778 29 C 9.139022 4.951281 10.892419 2.426003 8.733017 30 C 10.088587 5.212551 12.075854 2.799651 9.808892 31 C 11.323929 6.617404 13.335200 4.228206 10.894751 32 H 4.797843 4.233773 4.857108 5.688929 5.924604 33 H 3.247296 3.775269 6.101368 4.631244 3.889945 34 H 2.645779 4.497509 5.139778 5.981694 4.132600 35 H 6.304799 4.871532 5.719362 4.864117 6.452123 36 H 5.961839 5.803186 4.322953 6.375272 6.415485 37 H 6.876181 4.697765 5.948907 5.370405 7.496878 38 H 3.671118 5.579692 5.075997 5.536521 3.129239 39 H 4.554457 7.206527 3.375028 7.309972 4.103385 40 H 4.637617 8.530736 2.164087 9.965435 5.932722 41 H 5.520015 9.390062 2.146722 9.746110 5.204137 42 H 1.080769 6.922510 4.803401 8.247759 3.149717 43 H 7.584385 1.081201 9.807965 2.945854 8.443409 44 H 3.135163 8.478637 5.778291 8.578865 1.081215 45 H 9.135368 2.738636 11.322593 2.164555 9.573053 46 H 7.325126 4.028998 8.748648 2.148144 7.001297 47 H 10.886276 5.076643 13.148502 3.409853 10.947106 48 H 9.441340 5.892842 11.027369 3.411068 8.806494 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810333 6.134393 8.076454 7.512755 8.386289 33 H 5.731789 4.911092 6.825697 6.150338 7.008208 34 H 7.024731 6.428073 8.244550 7.740939 8.563116 35 H 6.187780 4.660792 7.125647 5.841428 6.979750 36 H 7.661135 6.340327 8.715505 7.574359 8.680342 37 H 6.510402 5.573785 7.606924 6.818050 7.743782 38 H 6.874851 5.163832 7.721986 6.239842 7.448451 39 H 8.704058 6.881573 9.575421 7.946321 9.241484 40 H 11.149969 10.190629 12.375469 11.514698 12.545635 41 H 11.133063 9.363934 12.047892 10.426388 11.729320 42 H 9.279287 8.531113 10.408249 9.744916 10.622498 43 H 2.927579 4.311147 4.259459 5.312242 5.292636 44 H 9.750849 8.196791 10.477765 9.042772 10.155913 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323076 3.301016 0.000000 34 H 9.926062 2.578044 1.778475 0.000000 35 H 8.219007 3.061664 4.289494 4.727678 0.000000 36 H 9.955250 2.501203 4.743093 4.520060 1.775665 37 H 9.049644 2.483879 4.905981 4.855764 1.774301 38 H 8.613637 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310304 4.507691 4.621308 3.490965 40 H 13.895281 4.521078 6.125993 4.662535 6.452676 41 H 12.859434 5.808501 6.569963 6.159497 5.525942 42 H 11.905663 4.726894 3.641063 2.544243 6.711925 43 H 6.626661 5.172336 4.590748 5.262999 5.934251 44 H 11.147447 6.857701 4.779904 5.184215 7.047454 45 H 4.583085 6.842666 5.943461 7.047641 6.647622 46 H 4.597651 5.563015 4.412913 5.915824 3.817454 47 H 2.673696 8.957248 7.720610 9.090488 8.141768 48 H 2.673387 8.041579 6.636998 8.267101 6.066372 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983406 4.821882 0.000000 39 H 3.133834 4.672218 2.394668 0.000000 40 H 4.961199 6.180781 6.006826 4.954205 0.000000 41 H 4.505164 6.274354 4.731615 2.501101 4.303187 42 H 6.195797 7.016084 4.496713 5.224889 4.234245 43 H 6.849198 5.674910 6.556668 8.261228 9.376035 44 H 7.091667 8.242645 3.647985 4.460055 6.724188 45 H 7.970150 6.712371 7.409562 9.223225 11.207134 46 H 5.513647 4.974389 4.242891 5.854037 9.416263 47 H 9.700417 8.515557 8.757521 10.637815 13.290356 48 H 7.821851 7.237616 6.324761 7.910422 11.839947 41 42 43 44 45 41 H 0.000000 42 H 5.989794 0.000000 43 H 10.432955 7.587127 0.000000 44 H 5.409291 4.166864 9.274827 0.000000 45 H 11.589693 9.337781 2.281253 10.236689 0.000000 46 H 8.334649 7.935699 4.777578 7.401026 4.298872 47 H 13.105050 11.246529 4.716189 11.429252 2.459456 48 H 10.351874 10.136321 6.332084 8.995926 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1768768383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1226179548 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1852. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2814 2617. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1852. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1538 434. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001229 -0.000001740 -0.000001417 2 9 0.000000826 -0.000001199 0.000000987 3 9 -0.000000689 0.000000881 0.000002684 4 8 -0.000000539 0.000000759 0.000000552 5 7 0.000000452 -0.000000600 0.000002294 6 7 0.000000194 -0.000000159 -0.000001341 7 7 -0.000000233 0.000000214 0.000002688 8 7 0.000000308 -0.000000369 0.000003938 9 7 -0.000000829 0.000001228 -0.000003388 10 6 -0.000000035 0.000000042 0.000000615 11 6 0.000000199 -0.000000216 -0.000000593 12 6 0.000000511 -0.000000714 0.000001190 13 6 -0.000000181 0.000000262 0.000001127 14 6 -0.000000383 0.000000552 -0.000001253 15 6 0.000000407 -0.000000618 -0.000001117 16 6 0.000000253 -0.000000383 0.000001456 17 6 -0.000000837 0.000001114 0.000001448 18 6 0.000000574 -0.000000689 -0.000001847 19 6 0.000000068 -0.000000175 0.000001843 20 6 -0.000001013 0.000001330 0.000002012 21 6 0.000000597 -0.000000924 0.000003162 22 6 0.000001177 -0.000001545 -0.000001994 23 6 -0.000000476 0.000000699 0.000002163 24 6 0.000000197 -0.000000302 -0.000002199 25 6 -0.000000269 0.000000187 0.000003783 26 6 0.000000534 -0.000000768 -0.000002838 27 6 -0.000000379 0.000000562 -0.000001841 28 6 0.000000314 -0.000000424 -0.000003008 29 6 -0.000000783 0.000000981 -0.000002253 30 6 -0.000000365 0.000000478 -0.000002782 31 6 -0.000000428 0.000000946 -0.000003210 32 1 0.000000533 -0.000000733 -0.000000575 33 1 0.000000552 -0.000000810 0.000000883 34 1 0.000000933 -0.000001354 0.000001110 35 1 -0.000000733 0.000001075 -0.000001321 36 1 -0.000000590 0.000000836 -0.000000895 37 1 -0.000000219 0.000000354 -0.000002083 38 1 -0.000000613 0.000000818 0.000001298 39 1 -0.000001163 0.000001610 0.000001337 40 1 0.000000452 -0.000000682 0.000002003 41 1 -0.000001457 0.000001998 0.000002286 42 1 0.000001001 -0.000001539 0.000003149 43 1 0.000001535 -0.000002111 -0.000002218 44 1 -0.000000579 0.000000704 0.000004243 45 1 0.000001084 -0.000001447 -0.000003049 46 1 -0.000000622 0.000000953 -0.000001440 47 1 0.000000607 -0.000000750 -0.000003588 48 1 -0.000001124 0.000001669 -0.000002004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004243 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000029 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 72 DE= 5.91D-12 DEPred=-4.13D-11 R=-1.43D-01 Trust test=-1.43D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00111 0.00249 0.00333 0.00351 0.00617 Eigenvalues --- 0.00684 0.01019 0.01224 0.01476 0.01539 Eigenvalues --- 0.01819 0.01910 0.01920 0.02049 0.02062 Eigenvalues --- 0.02123 0.02130 0.02159 0.02171 0.02176 Eigenvalues --- 0.02184 0.02197 0.02207 0.02222 0.02224 Eigenvalues --- 0.02245 0.02256 0.02266 0.02275 0.02440 Eigenvalues --- 0.02483 0.02511 0.02772 0.03270 0.04059 Eigenvalues --- 0.04906 0.05118 0.05430 0.05608 0.05656 Eigenvalues --- 0.05681 0.05945 0.06279 0.06695 0.06952 Eigenvalues --- 0.07872 0.08469 0.08752 0.09182 0.12489 Eigenvalues --- 0.13473 0.14957 0.15612 0.15958 0.15994 Eigenvalues --- 0.16000 0.16004 0.16006 0.16012 0.16026 Eigenvalues --- 0.16070 0.16109 0.16213 0.16336 0.17318 Eigenvalues --- 0.17916 0.20241 0.20801 0.21759 0.22022 Eigenvalues --- 0.22494 0.22767 0.23001 0.23891 0.24213 Eigenvalues --- 0.24529 0.24751 0.24951 0.25004 0.25278 Eigenvalues --- 0.25318 0.25804 0.26023 0.26397 0.27415 Eigenvalues --- 0.28098 0.28728 0.30732 0.31848 0.32073 Eigenvalues --- 0.33045 0.33618 0.34270 0.34418 0.34453 Eigenvalues --- 0.34578 0.34669 0.34906 0.35129 0.35343 Eigenvalues --- 0.35366 0.35382 0.35468 0.35553 0.35557 Eigenvalues --- 0.35744 0.35934 0.35971 0.36231 0.36350 Eigenvalues --- 0.37512 0.40592 0.41876 0.42340 0.42716 Eigenvalues --- 0.43348 0.44612 0.44997 0.45652 0.45906 Eigenvalues --- 0.46375 0.46575 0.47083 0.47433 0.47718 Eigenvalues --- 0.48480 0.49438 0.49682 0.50001 0.52356 Eigenvalues --- 0.53327 0.53851 0.55422 0.56559 0.61257 Eigenvalues --- 0.63242 0.67079 1.26240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.49055250D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71471 0.28529 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 -0.00000 0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 -0.00000 0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 -0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 -0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 -0.00000 0.00000 0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 -0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 -0.00000 0.00000 2.50222 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 0.00000 0.00000 -0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.302984D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632904 2.627161 2 9 0 -3.562645 -1.018315 1.751365 3 9 0 -6.953611 -0.906261 -1.480902 4 8 0 -0.769908 0.275724 -1.203482 5 7 0 -2.138950 1.986192 0.764091 6 7 0 1.556367 -1.068365 0.257616 7 7 0 -1.855391 2.696724 -0.349237 8 7 0 -3.726571 3.486148 0.631564 9 7 0 8.613731 0.927734 -1.745971 10 6 0 -1.497855 -0.216104 -0.101696 11 6 0 -0.873057 -1.582472 0.305143 12 6 0 -1.381975 0.793746 1.068188 13 6 0 -2.971752 -0.418646 -0.466331 14 6 0 -0.802266 -2.536177 -0.888781 15 6 0 0.489350 -1.405867 0.914313 16 6 0 -3.934342 -0.803536 0.467694 17 6 0 -3.417778 -0.208102 -1.772175 18 6 0 2.655960 -0.964144 1.077936 19 6 0 -5.274486 -0.974058 0.158752 20 6 0 -4.752328 -0.368035 -2.134228 21 6 0 -3.261098 2.458879 1.325350 22 6 0 2.411910 -1.233570 2.402324 23 6 0 -5.660336 -0.748622 -1.156081 24 6 0 3.943105 -0.572113 0.491569 25 6 0 -2.836276 3.584668 -0.383296 26 6 0 5.139614 -0.645013 1.221763 27 6 0 3.982986 -0.109321 -0.832962 28 6 0 6.342533 -0.258808 0.652488 29 6 0 5.180520 0.278043 -1.414088 30 6 0 6.367942 0.206258 -0.671336 31 6 0 7.605679 0.603720 -1.263621 32 1 0 -1.531017 -2.008843 1.069242 33 1 0 -0.331485 1.063789 1.198747 34 1 0 -1.765599 0.383490 2.000921 35 1 0 -0.133805 -2.135185 -1.652086 36 1 0 -1.794016 -2.674806 -1.327285 37 1 0 -0.424446 -3.511196 -0.570299 38 1 0 -0.985482 1.225367 -1.277942 39 1 0 -2.686372 0.083336 -2.517770 40 1 0 -5.988713 -1.269671 0.918516 41 1 0 -5.088766 -0.202642 -3.151983 42 1 0 -3.687210 2.036003 2.224052 43 1 0 3.095208 -1.209211 3.239883 44 1 0 -2.900737 4.328107 -1.165709 45 1 0 5.137240 -1.017386 2.241161 46 1 0 3.057542 -0.056017 -1.396273 47 1 0 7.264157 -0.319535 1.222261 48 1 0 5.204186 0.637816 -2.437788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545649 4.266736 6.301764 0.000000 5 N 4.998345 3.468239 6.048738 2.944710 0.000000 6 N 2.562172 5.332737 8.687258 3.058257 4.821016 7 N 5.869796 4.596603 6.344605 2.787337 1.350837 8 N 7.094570 4.644461 5.845473 4.734562 2.188144 9 N 9.345232 12.817278 15.677242 9.421894 11.092380 10 C 3.815783 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395721 3.814247 12 C 3.593739 2.916440 6.358539 2.409037 1.444788 13 C 4.998380 2.372116 4.137913 2.423563 2.826790 14 C 3.952742 4.110227 6.391109 2.829642 4.997052 15 C 1.749184 4.155661 7.834815 2.983040 4.293785 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233250 3.618393 3.615851 2.751130 3.589286 18 C 2.536736 6.255197 9.944589 4.298687 5.638629 19 C 6.554719 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557672 21 C 5.883996 3.516148 5.730084 4.167395 1.340768 22 C 1.712529 6.013767 10.143942 5.040215 5.810422 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623809 11.078841 5.079814 6.603831 25 C 7.016576 5.125607 6.190770 3.986439 2.087555 26 C 4.702765 8.726349 12.394303 6.453838 7.753077 27 C 4.966844 8.027551 10.984721 4.782839 6.664822 28 C 6.077139 9.994846 13.481765 7.370018 8.774282 29 C 6.285551 9.388481 12.191972 5.954154 7.825399 30 C 6.759512 10.294933 13.392419 7.157996 8.808850 31 C 8.184059 11.681294 14.638995 8.382223 10.048912 32 H 2.797433 2.360922 6.092901 3.311163 4.052530 33 H 3.241585 3.883418 7.410409 2.565924 2.075255 34 H 3.293321 2.292752 6.379813 3.357263 2.058590 35 H 4.400729 4.958611 6.931761 2.533446 5.181144 36 H 4.822406 3.917921 5.456443 3.125660 5.120326 37 H 3.893456 4.631724 7.088362 3.855000 5.911124 38 H 5.145159 4.566463 6.340631 0.976646 2.465612 39 H 6.426970 4.495221 4.501525 2.331780 3.832903 40 H 6.972901 2.577328 2.611570 5.841835 5.044320 41 H 8.347079 5.199730 2.601008 4.762145 5.369175 42 H 5.780779 3.093188 5.749171 4.832931 2.128633 43 H 2.449400 6.824891 11.106591 6.073520 6.613362 44 H 7.958264 6.126310 6.627499 4.578610 3.128740 45 H 4.435313 8.713662 12.651276 6.959317 8.009130 46 H 4.893347 7.393276 10.047550 3.846634 5.986762 47 H 6.780769 10.862223 14.484346 8.413368 9.692508 48 H 7.109453 9.856425 12.292755 6.111009 8.123534 6 7 8 9 10 6 N 0.000000 7 N 5.117055 0.000000 8 N 6.985189 2.255322 0.000000 9 N 7.602970 10.709001 12.825023 0.000000 10 C 3.191195 2.945110 4.383094 10.308064 0.000000 11 C 2.483680 4.438999 5.825805 10.025336 1.556552 12 C 3.571881 2.419616 3.596777 10.385161 1.549792 13 C 4.631424 3.311420 4.125839 11.733440 1.531781 14 C 3.005304 5.365020 6.865232 10.069482 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501104 4.152256 4.297838 12.858917 2.570165 17 C 5.440792 3.592189 4.418235 12.085033 2.544930 18 C 1.375824 5.982563 7.793654 6.859205 4.382382 19 C 6.832220 5.042113 4.744790 14.146638 3.860735 20 C 6.783141 4.579430 4.853505 13.434332 3.840033 21 C 6.065432 2.199277 1.324117 12.360783 3.507280 22 C 2.314956 6.420916 7.943065 7.768022 4.753064 23 C 7.360813 5.196057 4.986823 14.384267 4.326840 24 C 2.448983 6.709307 8.678307 5.391741 5.484775 25 C 6.430925 1.323533 1.353615 11.832956 4.039373 26 C 3.734765 7.909826 9.799188 4.832231 6.781704 27 C 2.828004 6.495732 8.631889 4.832480 5.530441 28 C 4.870184 8.771806 10.742997 3.509818 7.876694 29 C 4.212112 7.515848 9.685706 3.509869 6.824020 30 C 5.063484 8.598220 10.693663 2.592090 7.897699 31 C 6.457880 9.732863 11.845675 1.163535 9.213931 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999299 2.717539 4.209053 9.418427 2.165571 34 H 4.022742 3.298841 3.917529 11.048343 2.202771 35 H 2.764371 5.292316 7.051412 9.268747 2.819080 36 H 4.039509 5.460191 6.747535 11.021560 2.763150 37 H 3.252151 6.374538 7.830155 10.137798 3.497059 38 H 3.752351 1.945283 4.033723 9.615223 1.929745 39 H 5.199040 3.496121 4.751784 11.357861 2.709179 40 H 7.576645 5.867183 5.274224 15.005314 4.724261 41 H 7.518819 5.168793 5.456920 13.820747 4.711589 42 H 6.403052 3.227062 2.154179 12.973145 3.908243 43 H 3.358837 7.255793 8.682534 7.738176 5.766164 44 H 7.142376 2.102567 2.149672 12.020075 4.873403 45 H 4.093862 8.330766 10.071731 5.636195 7.082057 46 H 2.452290 5.728070 7.917276 5.653431 4.738481 47 H 5.836964 9.733118 11.645955 3.491050 8.862078 48 H 4.845909 7.644526 9.863689 3.491083 7.148697 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060893 0.000000 15 C 1.502808 2.892029 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827789 4.486794 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403996 5.861183 4.277685 2.217225 19 C 4.445692 4.370796 2.449857 4.851628 5.829163 20 C 4.740688 4.792127 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402056 5.991561 5.401024 22 C 3.912916 4.503720 6.154437 4.781118 2.437232 23 C 5.074300 5.062672 2.795197 5.183401 6.522050 24 C 4.924530 5.527615 6.982576 5.318032 3.578027 25 C 5.570235 3.465695 4.006467 6.469734 6.135879 26 C 6.153962 6.680175 8.288254 6.583073 4.722116 27 C 5.200636 5.763047 6.971261 5.365761 4.115761 28 C 7.344214 7.806964 9.382601 7.655722 5.970263 29 C 6.562246 7.035196 8.236695 6.632459 5.501279 30 C 7.522310 7.964440 9.362821 7.679852 6.298498 31 C 8.895473 9.287161 10.656592 8.982929 7.708695 32 H 1.094783 2.806549 2.638640 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187978 2.617990 34 H 2.745415 1.088793 2.861042 4.219342 3.076900 35 H 2.163962 4.187655 3.522280 1.090995 2.739823 36 H 2.169374 4.235437 2.686738 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786057 3.728873 39 H 3.745913 3.881396 2.131157 3.614597 4.907355 40 H 5.161783 5.049964 3.426966 5.636451 6.479496 41 H 5.623865 5.704642 3.426534 5.379735 7.006989 42 H 4.969409 2.862400 3.711515 6.238386 5.568262 43 H 4.949662 5.364071 7.153252 5.830696 3.498206 44 H 6.419489 4.448443 4.798525 7.183221 6.978369 45 H 6.339650 6.867039 8.569991 6.883386 4.849157 46 H 4.546922 5.148298 6.111356 4.615936 3.708977 47 H 8.285552 8.718872 10.374729 8.627699 6.868257 48 H 7.027534 7.462821 8.476362 6.967864 6.135381 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620443 6.751668 0.000000 19 C 1.385825 2.786133 7.983544 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439793 4.090476 6.840311 4.147257 4.709977 22 C 6.648506 7.243155 1.373373 8.011345 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880881 7.709711 1.467739 9.232352 9.085538 25 C 4.602855 4.080716 7.279529 5.198142 4.728729 26 C 9.106615 9.076537 2.508201 10.473383 10.449397 27 C 8.053429 7.460777 2.478558 9.350512 8.835493 28 C 10.292960 10.057099 3.777476 11.649485 11.440002 29 C 9.369718 8.619472 3.758539 10.646537 9.979854 30 C 10.414131 9.856159 4.267155 11.731511 11.230773 31 C 11.753719 11.065003 5.695684 13.054164 12.426689 32 H 2.755103 3.856965 4.315350 3.989152 4.830249 33 H 4.123338 4.468701 3.612746 5.446804 5.718626 34 H 2.909168 4.161242 4.713619 4.189131 5.156045 35 H 4.550916 3.809533 4.075186 5.572607 4.968503 36 H 3.362231 2.986496 5.339826 4.149039 3.837181 37 H 4.552825 4.616814 4.323546 5.521908 5.572781 38 H 3.982395 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651539 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347962 4.591125 7.109871 3.980625 5.090037 43 H 7.567310 8.279006 2.219687 8.921909 9.548427 44 H 5.483622 4.605684 7.994919 5.958342 5.140055 45 H 9.245784 9.484205 2.740927 10.618020 10.833708 46 H 7.274586 6.488005 2.666022 8.525468 7.850860 47 H 11.234323 11.094269 4.655302 12.600676 12.476549 48 H 9.697011 8.688894 4.628180 10.915253 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711889 8.835076 0.000000 24 C 7.860193 2.536349 9.745357 0.000000 25 C 2.089819 7.649742 5.229715 8.000264 0.000000 26 C 8.956385 3.029933 11.059105 1.403614 9.169583 27 C 7.983152 3.768194 9.669890 1.403619 7.768532 28 C 10.003413 4.411562 12.148238 2.425141 10.004783 29 C 9.139008 4.951280 10.892418 2.426003 8.733002 30 C 10.088581 5.212550 12.075854 2.799651 9.808887 31 C 11.323922 6.617403 13.335200 4.228206 10.894744 32 H 4.797843 4.233773 4.857107 5.688928 5.924604 33 H 3.247296 3.775271 6.101368 4.631241 3.889945 34 H 2.645779 4.497510 5.139778 5.981691 4.132600 35 H 6.304799 4.871531 5.719363 4.864118 6.452123 36 H 5.961839 5.803185 4.322954 6.375273 6.415485 37 H 6.876181 4.697763 5.948907 5.370407 7.496878 38 H 3.671118 5.579695 5.075997 5.536521 3.129239 39 H 4.554458 7.206528 3.375028 7.309972 4.103386 40 H 4.637616 8.530736 2.164087 9.965434 5.932722 41 H 5.520016 9.390063 2.146722 9.746110 5.204139 42 H 1.080769 6.922511 4.803401 8.247756 3.149717 43 H 7.584388 1.081201 9.807966 2.945854 8.443412 44 H 3.135163 8.478640 5.778292 8.578863 1.081215 45 H 9.135382 2.738637 11.322594 2.164555 9.573068 46 H 7.325103 4.028997 8.748645 2.148144 7.001272 47 H 10.886285 5.076643 13.148504 3.409853 10.947117 48 H 9.441319 5.892841 11.027367 3.411068 8.806470 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810332 6.134394 8.076453 7.512756 8.386289 33 H 5.731794 4.911078 6.825700 6.150325 7.008202 34 H 7.024734 6.428063 8.244551 7.740929 8.563111 35 H 6.187776 4.660800 7.125644 5.841435 6.979752 36 H 7.661132 6.340333 8.715502 7.574365 8.680343 37 H 6.510396 5.573796 7.606921 6.818061 7.743785 38 H 6.874856 5.163823 7.721990 6.239834 7.448449 39 H 8.704060 6.881572 9.575422 7.946320 9.241484 40 H 11.149970 10.190626 12.375469 11.514696 12.545634 41 H 11.133064 9.363934 12.047894 10.426388 11.729321 42 H 9.279292 8.531100 10.408252 9.744902 10.622492 43 H 2.927580 4.311145 4.259460 5.312240 5.292634 44 H 9.750856 8.196776 10.477770 9.042755 10.155908 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323070 3.301017 0.000000 34 H 9.926057 2.578044 1.778475 0.000000 35 H 8.219010 3.061664 4.289494 4.727678 0.000000 36 H 9.955253 2.501203 4.743093 4.520060 1.775665 37 H 9.049649 2.483879 4.905981 4.855764 1.774301 38 H 8.613634 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310303 4.507691 4.621308 3.490965 40 H 13.895280 4.521078 6.125993 4.662535 6.452678 41 H 12.859435 5.808500 6.569963 6.159498 5.525943 42 H 11.905656 4.726895 3.641063 2.544244 6.711925 43 H 6.626660 5.172336 4.590751 5.263000 5.934249 44 H 11.147440 6.857701 4.779904 5.184215 7.047454 45 H 4.583086 6.842663 5.943473 7.047649 6.647613 46 H 4.597652 5.563018 4.412890 5.915809 3.817470 47 H 2.673696 8.957246 7.720617 9.090493 8.141763 48 H 2.673387 8.041581 6.636980 8.267087 6.066383 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983405 4.821882 0.000000 39 H 3.133832 4.672217 2.394668 0.000000 40 H 4.961200 6.180782 6.006826 4.954205 0.000000 41 H 4.505163 6.274353 4.731615 2.501101 4.303187 42 H 6.195797 7.016084 4.496713 5.224889 4.234244 43 H 6.849198 5.674908 6.556671 8.261230 9.376035 44 H 7.091667 8.242645 3.647985 4.460056 6.724188 45 H 7.970142 6.712358 7.409571 9.223227 11.207135 46 H 5.513659 4.974408 4.242875 5.854035 9.416259 47 H 9.700412 8.515550 8.757527 10.637817 13.290357 48 H 7.821861 7.237632 6.324749 7.910420 11.839944 41 42 43 44 45 41 H 0.000000 42 H 5.989795 0.000000 43 H 10.432956 7.587129 0.000000 44 H 5.409292 4.166864 9.274831 0.000000 45 H 11.589694 9.337794 2.281258 10.236705 0.000000 46 H 8.334648 7.935678 4.777575 7.400999 4.298872 47 H 13.105052 11.246537 4.716191 11.429263 2.459457 48 H 10.351874 10.136302 6.332081 8.995900 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769115289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1226526425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2638. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3020 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2638. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1538 434. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001268 -0.000001732 -0.000001400 2 9 0.000000856 -0.000001209 0.000001061 3 9 -0.000000664 0.000000885 0.000002688 4 8 -0.000000552 0.000000777 0.000000573 5 7 0.000000306 -0.000000477 0.000002287 6 7 0.000000111 -0.000000170 -0.000001397 7 7 -0.000000197 0.000000209 0.000002662 8 7 0.000000212 -0.000000460 0.000004104 9 7 -0.000000813 0.000001224 -0.000003394 10 6 -0.000000038 0.000000036 0.000000590 11 6 0.000000173 -0.000000210 -0.000000619 12 6 0.000000513 -0.000000754 0.000001200 13 6 -0.000000177 0.000000271 0.000001140 14 6 -0.000000375 0.000000567 -0.000001254 15 6 0.000000468 -0.000000613 -0.000001148 16 6 0.000000222 -0.000000368 0.000001330 17 6 -0.000000829 0.000001115 0.000001468 18 6 0.000000542 -0.000000693 -0.000001851 19 6 0.000000047 -0.000000175 0.000001813 20 6 -0.000000998 0.000001330 0.000002024 21 6 0.000000622 -0.000000959 0.000003211 22 6 0.000001132 -0.000001575 -0.000001894 23 6 -0.000000495 0.000000685 0.000002204 24 6 0.000000263 -0.000000294 -0.000002195 25 6 -0.000000102 0.000000148 0.000003673 26 6 0.000000589 -0.000000758 -0.000002814 27 6 -0.000000364 0.000000577 -0.000001896 28 6 0.000000312 -0.000000346 -0.000003180 29 6 -0.000000583 0.000000966 -0.000002191 30 6 -0.000000279 0.000000503 -0.000002829 31 6 -0.000000686 0.000000871 -0.000003092 32 1 0.000000523 -0.000000735 -0.000000564 33 1 0.000000556 -0.000000808 0.000000880 34 1 0.000000938 -0.000001352 0.000001115 35 1 -0.000000744 0.000001068 -0.000001309 36 1 -0.000000586 0.000000835 -0.000000894 37 1 -0.000000217 0.000000353 -0.000002084 38 1 -0.000000602 0.000000814 0.000001293 39 1 -0.000001174 0.000001612 0.000001340 40 1 0.000000463 -0.000000682 0.000001997 41 1 -0.000001456 0.000002002 0.000002283 42 1 0.000001023 -0.000001515 0.000003093 43 1 0.000001540 -0.000002106 -0.000002210 44 1 -0.000000595 0.000000736 0.000004224 45 1 0.000001070 -0.000001428 -0.000003037 46 1 -0.000000651 0.000000933 -0.000001449 47 1 0.000000576 -0.000000738 -0.000003577 48 1 -0.000001143 0.000001637 -0.000001978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004224 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000014 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 73 DE= 8.19D-12 DEPred=-5.30D-12 R=-1.54D+00 Trust test=-1.54D+00 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00108 0.00227 0.00344 0.00369 0.00641 Eigenvalues --- 0.00681 0.01018 0.01235 0.01474 0.01540 Eigenvalues --- 0.01822 0.01912 0.01924 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02179 Eigenvalues --- 0.02184 0.02197 0.02207 0.02222 0.02226 Eigenvalues --- 0.02245 0.02256 0.02269 0.02275 0.02434 Eigenvalues --- 0.02476 0.02510 0.02775 0.03259 0.04042 Eigenvalues --- 0.04896 0.05062 0.05437 0.05622 0.05655 Eigenvalues --- 0.05679 0.05952 0.06278 0.06702 0.06919 Eigenvalues --- 0.07848 0.08502 0.08752 0.09205 0.12628 Eigenvalues --- 0.14204 0.14967 0.15585 0.15972 0.15999 Eigenvalues --- 0.16000 0.16006 0.16006 0.16011 0.16026 Eigenvalues --- 0.16075 0.16116 0.16270 0.16328 0.17323 Eigenvalues --- 0.17961 0.20178 0.20877 0.21701 0.22046 Eigenvalues --- 0.22538 0.22773 0.23078 0.23862 0.24199 Eigenvalues --- 0.24515 0.24748 0.24973 0.25006 0.25259 Eigenvalues --- 0.25361 0.25870 0.26082 0.26418 0.27494 Eigenvalues --- 0.28081 0.28682 0.30725 0.32029 0.32242 Eigenvalues --- 0.33074 0.33726 0.34277 0.34453 0.34461 Eigenvalues --- 0.34593 0.34695 0.34894 0.35210 0.35341 Eigenvalues --- 0.35369 0.35405 0.35472 0.35551 0.35589 Eigenvalues --- 0.35733 0.35936 0.35983 0.36220 0.36400 Eigenvalues --- 0.37575 0.41012 0.41943 0.42340 0.42768 Eigenvalues --- 0.43358 0.44726 0.45091 0.45694 0.46160 Eigenvalues --- 0.46566 0.46820 0.47339 0.47458 0.47750 Eigenvalues --- 0.49057 0.49489 0.49775 0.50142 0.52373 Eigenvalues --- 0.53193 0.53867 0.55504 0.56590 0.61423 Eigenvalues --- 0.63293 0.67203 1.26268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.84743804D-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= 1.08401398D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 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2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 0.00000 0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 0.00000 0.00000 -0.00000 -0.00000 2.10887 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25274 A60 2.06872 -0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07533 0.00000 0.00000 -0.00000 -0.00000 2.07533 A72 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A73 2.07375 0.00000 0.00000 -0.00000 -0.00000 2.07375 A74 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 -0.00000 0.00000 0.00000 0.00000 3.14163 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12651 0.00000 0.00000 0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85312 0.00000 0.00000 -0.00000 -0.00000 -2.85312 D6 -0.76855 -0.00000 0.00000 -0.00000 -0.00000 -0.76855 D7 1.34125 -0.00000 0.00000 -0.00000 -0.00000 1.34125 D8 3.00616 -0.00000 0.00000 -0.00000 -0.00000 3.00616 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01163 0.00000 0.00000 0.00000 0.00000 -1.01163 D11 1.06832 -0.00000 0.00000 -0.00000 -0.00000 1.06832 D12 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D13 1.94719 0.00000 0.00000 -0.00000 -0.00000 1.94719 D14 -2.25604 0.00000 0.00000 -0.00000 -0.00000 -2.25604 D15 -0.18820 0.00000 0.00000 -0.00000 -0.00000 -0.18820 D16 -0.02038 -0.00000 0.00000 -0.00000 -0.00000 -0.02038 D17 3.12989 -0.00000 0.00000 0.00000 0.00000 3.12989 D18 -2.99384 -0.00000 0.00000 0.00000 0.00000 -2.99384 D19 0.15642 -0.00000 0.00000 0.00000 0.00000 0.15642 D20 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.12690 -0.00000 0.00000 -0.00000 -0.00000 3.12690 D22 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00092 D23 -3.12778 0.00000 0.00000 -0.00000 -0.00000 -3.12778 D24 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D25 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D26 0.01768 -0.00000 0.00000 -0.00000 -0.00000 0.01768 D27 -3.13304 0.00000 0.00000 -0.00000 -0.00000 -3.13304 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.93662 -0.00000 0.00000 -0.00000 -0.00000 -0.93662 D31 1.22119 -0.00000 0.00000 -0.00000 -0.00000 1.22119 D32 -3.01189 -0.00000 0.00000 -0.00000 -0.00000 -3.01189 D33 -3.00727 -0.00000 0.00000 -0.00000 -0.00000 -3.00728 D34 -0.84947 0.00000 0.00000 -0.00000 -0.00000 -0.84947 D35 1.20064 -0.00000 0.00000 -0.00000 -0.00000 1.20063 D36 1.16884 -0.00000 0.00000 -0.00000 -0.00000 1.16884 D37 -2.95654 0.00000 0.00000 -0.00000 -0.00000 -2.95654 D38 -0.90644 -0.00000 0.00000 -0.00000 -0.00000 -0.90644 D39 1.23629 0.00000 0.00000 0.00000 0.00000 1.23629 D40 -0.84481 0.00000 0.00000 0.00000 0.00000 -0.84481 D41 -2.95508 0.00000 0.00000 0.00000 0.00000 -2.95508 D42 -2.98970 -0.00000 0.00000 0.00000 0.00000 -2.98970 D43 1.21239 -0.00000 0.00000 0.00000 0.00000 1.21239 D44 -0.89788 -0.00000 0.00000 0.00000 0.00000 -0.89788 D45 -0.88608 0.00000 0.00000 0.00000 0.00000 -0.88608 D46 -2.96718 0.00000 0.00000 0.00000 0.00000 -2.96718 D47 1.20573 0.00000 0.00000 0.00000 0.00000 1.20573 D48 -3.05714 0.00000 0.00000 -0.00000 -0.00000 -3.05714 D49 0.07309 0.00000 0.00000 -0.00000 -0.00000 0.07309 D50 1.15562 -0.00000 0.00000 -0.00000 -0.00000 1.15562 D51 -1.99734 -0.00000 0.00000 -0.00000 -0.00000 -1.99734 D52 -0.95590 0.00000 0.00000 -0.00000 -0.00000 -0.95590 D53 2.17433 0.00000 0.00000 -0.00000 -0.00000 2.17433 D54 1.11578 -0.00000 0.00000 -0.00000 -0.00000 1.11577 D55 -0.98279 -0.00000 0.00000 -0.00000 -0.00000 -0.98279 D56 -3.07506 -0.00000 0.00000 -0.00000 -0.00000 -3.07506 D57 -1.05358 0.00000 0.00000 -0.00000 -0.00000 -1.05358 D58 3.13104 0.00000 0.00000 -0.00000 -0.00000 3.13104 D59 1.03877 0.00000 0.00000 -0.00000 -0.00000 1.03877 D60 -3.12177 -0.00000 0.00000 -0.00000 -0.00000 -3.12177 D61 1.06285 -0.00000 0.00000 -0.00000 -0.00000 1.06285 D62 -1.02942 -0.00000 0.00000 -0.00000 -0.00000 -1.02942 D63 1.87914 -0.00000 0.00000 -0.00001 -0.00001 1.87914 D64 -1.25135 -0.00000 0.00000 -0.00001 -0.00001 -1.25136 D65 -2.23767 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0.00000 -0.00000 -0.00000 3.13572 D84 -0.00595 0.00000 0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12643 0.00000 0.00000 -0.00000 -0.00000 -3.12643 D87 3.13051 0.00000 0.00000 0.00000 0.00000 3.13052 D88 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96779 -0.00000 0.00000 -0.00002 -0.00002 -2.96781 D90 0.17584 -0.00000 0.00000 -0.00002 -0.00002 0.17582 D91 0.18836 -0.00000 0.00000 -0.00002 -0.00002 0.18834 D92 -2.95120 -0.00000 0.00000 -0.00002 -0.00002 -2.95122 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13173 0.00000 0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00000 -0.00000 0.02243 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.107362D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632896 2.627161 2 9 0 -3.562647 -1.018323 1.751361 3 9 0 -6.953608 -0.906261 -1.480911 4 8 0 -0.769907 0.275732 -1.203476 5 7 0 -2.138956 1.986190 0.764101 6 7 0 1.556369 -1.068364 0.257615 7 7 0 -1.855397 2.696727 -0.349224 8 7 0 -3.726582 3.486142 0.631576 9 7 0 8.613736 0.927715 -1.745979 10 6 0 -1.497856 -0.216101 -0.101694 11 6 0 -0.873056 -1.582469 0.305142 12 6 0 -1.381979 0.793746 1.068195 13 6 0 -2.971751 -0.418644 -0.466332 14 6 0 -0.802264 -2.536171 -0.888785 15 6 0 0.489351 -1.405863 0.914312 16 6 0 -3.934342 -0.803539 0.467690 17 6 0 -3.417776 -0.208095 -1.772176 18 6 0 2.655961 -0.964141 1.077935 19 6 0 -5.274486 -0.974063 0.158745 20 6 0 -4.752324 -0.368028 -2.134231 21 6 0 -3.261107 2.458872 1.325359 22 6 0 2.411910 -1.233563 2.402324 23 6 0 -5.660334 -0.748621 -1.156087 24 6 0 3.943107 -0.572113 0.491567 25 6 0 -2.836285 3.584669 -0.383282 26 6 0 5.139613 -0.644991 1.221769 27 6 0 3.982993 -0.109348 -0.832972 28 6 0 6.342532 -0.258790 0.652492 29 6 0 5.180527 0.278012 -1.414100 30 6 0 6.367946 0.206248 -0.671341 31 6 0 7.605684 0.603706 -1.263628 32 1 0 -1.531015 -2.008843 1.069239 33 1 0 -0.331491 1.063789 1.198756 34 1 0 -1.765604 0.383485 2.000926 35 1 0 -0.133804 -2.135174 -1.652090 36 1 0 -1.794013 -2.674801 -1.327289 37 1 0 -0.424441 -3.511189 -0.570306 38 1 0 -0.985483 1.225375 -1.277933 39 1 0 -2.686369 0.083348 -2.517769 40 1 0 -5.988713 -1.269680 0.918506 41 1 0 -5.088761 -0.202631 -3.151987 42 1 0 -3.687220 2.035992 2.224059 43 1 0 3.095207 -1.209202 3.239884 44 1 0 -2.900746 4.328110 -1.165693 45 1 0 5.137236 -1.017340 2.241175 46 1 0 3.057551 -0.056061 -1.396290 47 1 0 7.264154 -0.319499 1.222272 48 1 0 5.204196 0.637763 -2.437808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771110 4.686017 0.000000 4 O 4.545644 4.266736 6.301764 0.000000 5 N 4.998338 3.468239 6.048737 2.944710 0.000000 6 N 2.562172 5.332739 8.687258 3.058257 4.821022 7 N 5.869789 4.596603 6.344603 2.787338 1.350837 8 N 7.094563 4.644459 5.845468 4.734562 2.188144 9 N 9.345232 12.817284 15.677242 9.421897 11.092397 10 C 3.815779 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373410 2.395721 3.814247 12 C 3.593733 2.916440 6.358538 2.409036 1.444788 13 C 4.998379 2.372116 4.137913 2.423563 2.826789 14 C 3.952745 4.110225 6.391107 2.829642 4.997052 15 C 1.749184 4.155663 7.834816 2.983039 4.293785 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233249 3.618393 3.615851 2.751130 3.589285 18 C 2.536737 6.255200 9.944589 4.298685 5.638632 19 C 6.554719 2.338541 2.347876 4.869175 4.354434 20 C 7.394372 4.115342 2.358425 4.140094 4.557671 21 C 5.883990 3.516147 5.730081 4.167394 1.340768 22 C 1.712529 6.013769 10.143942 5.040210 5.810419 23 C 7.505944 3.595314 1.342728 4.996781 4.854525 24 C 3.975737 7.623813 11.078841 5.079814 6.603839 25 C 7.016568 5.125606 6.190766 3.986439 2.087555 26 C 4.702765 8.726350 12.394303 6.453834 7.753073 27 C 4.966845 8.027559 10.984722 4.782846 6.664847 28 C 6.077140 9.994848 13.481764 7.370015 8.774283 29 C 6.285552 9.388489 12.191972 5.954161 7.825425 30 C 6.759512 10.294938 13.392419 7.157998 8.808864 31 C 8.184060 11.681299 14.638995 8.382225 10.048928 32 H 2.797433 2.360921 6.092903 3.311163 4.052529 33 H 3.241576 3.883419 7.410408 2.565923 2.075255 34 H 3.293316 2.292753 6.379813 3.357263 2.058590 35 H 4.400732 4.958609 6.931757 2.533447 5.181144 36 H 4.822408 3.917917 5.456441 3.125663 5.120326 37 H 3.893461 4.631723 7.088362 3.855000 5.911124 38 H 5.145153 4.566463 6.340630 0.976646 2.465612 39 H 6.426968 4.495221 4.501525 2.331781 3.832902 40 H 6.972903 2.577328 2.611570 5.841835 5.044319 41 H 8.347078 5.199730 2.601008 4.762145 5.369173 42 H 5.780774 3.093186 5.749169 4.832931 2.128633 43 H 2.449399 6.824893 11.106591 6.073515 6.613358 44 H 7.958257 6.126309 6.627495 4.578610 3.128740 45 H 4.435313 8.713661 12.651276 6.959310 8.009115 46 H 4.893349 7.393287 10.047552 3.846648 5.986800 47 H 6.780769 10.862224 14.484344 8.413363 9.692503 48 H 7.109455 9.856435 12.292756 6.111019 8.123569 6 7 8 9 10 6 N 0.000000 7 N 5.117061 0.000000 8 N 6.985195 2.255322 0.000000 9 N 7.602970 10.709019 12.825044 0.000000 10 C 3.191198 2.945110 4.383093 10.308068 0.000000 11 C 2.483680 4.438999 5.825804 10.025335 1.556552 12 C 3.571887 2.419616 3.596776 10.385174 1.549792 13 C 4.631426 3.311419 4.125836 11.733443 1.531781 14 C 3.005302 5.365020 6.865231 10.069475 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501106 4.152255 4.297836 12.858920 2.570165 17 C 5.440793 3.592187 4.418232 12.085033 2.544930 18 C 1.375824 5.982565 7.793658 6.859205 4.382383 19 C 6.832221 5.042112 4.744787 14.146641 3.860734 20 C 6.783141 4.579428 4.853501 13.434331 3.840033 21 C 6.065438 2.199277 1.324117 12.360803 3.507280 22 C 2.314956 6.420912 7.943063 7.768023 4.753062 23 C 7.360814 5.196055 4.986818 14.384267 4.326840 24 C 2.448983 6.709314 8.678316 5.391741 5.484777 25 C 6.430930 1.323533 1.353615 11.832976 4.039373 26 C 3.734766 7.909821 9.799184 4.832231 6.781703 27 C 2.828002 6.495758 8.631917 4.832480 5.530449 28 C 4.870185 8.771805 10.742998 3.509818 7.876694 29 C 4.212111 7.515875 9.685736 3.509869 6.824028 30 C 5.063484 8.598234 10.693680 2.592090 7.897703 31 C 6.457879 9.732879 11.845695 1.163535 9.213935 32 H 3.327938 4.925409 5.933542 10.929995 2.141520 33 H 2.999306 2.717539 4.209054 9.418442 2.165571 34 H 4.022749 3.298841 3.917529 11.048357 2.202772 35 H 2.764370 5.292316 7.051410 9.268741 2.819079 36 H 4.039508 5.460192 6.747533 11.021555 2.763151 37 H 3.252146 6.374538 7.830153 10.137786 3.497060 38 H 3.752353 1.945284 4.033722 9.615231 1.929745 39 H 5.199040 3.496119 4.751781 11.357860 2.709179 40 H 7.576646 5.867182 5.274221 15.005317 4.724260 41 H 7.518818 5.168791 5.456915 13.820744 4.711589 42 H 6.403058 3.227062 2.154179 12.973164 3.908243 43 H 3.358837 7.255788 8.682531 7.738178 5.766162 44 H 7.142381 2.102567 2.149672 12.020097 4.873402 45 H 4.093864 8.330749 10.071715 5.636194 7.082052 46 H 2.452286 5.728111 7.917317 5.653431 4.738494 47 H 5.836966 9.733110 11.645948 3.491050 8.862076 48 H 4.845907 7.644566 9.863731 3.491083 7.148707 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060892 0.000000 15 C 1.502808 2.892030 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827787 4.486795 17 C 3.560864 3.635362 1.395886 3.611263 4.890553 18 C 3.665174 4.404000 5.861183 4.277685 2.217225 19 C 4.445692 4.370796 2.449857 4.851626 5.829164 20 C 4.740689 4.792127 2.440265 4.674928 6.151900 21 C 4.803755 2.523866 3.402055 5.991560 5.401025 22 C 3.912916 4.503718 6.154436 4.781119 2.437232 23 C 5.074300 5.062672 2.795197 5.183399 6.522051 24 C 4.924530 5.527622 6.982577 5.318029 3.578027 25 C 5.570234 3.465695 4.006465 6.469733 6.135879 26 C 6.153963 6.680173 8.288253 6.583077 4.722117 27 C 5.200634 5.763066 6.971266 5.365749 4.115760 28 C 7.344215 7.806966 9.382600 7.655724 5.970264 29 C 6.562244 7.035215 8.236700 6.632448 5.501279 30 C 7.522309 7.964451 9.362823 7.679847 6.298498 31 C 8.895472 9.287173 10.656594 8.982923 7.708695 32 H 1.094783 2.806549 2.638642 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187979 2.617991 34 H 2.745415 1.088793 2.861042 4.219342 3.076902 35 H 2.163962 4.187656 3.522278 1.090995 2.739824 36 H 2.169374 4.235438 2.686738 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733405 38 H 3.225330 2.418228 2.703101 3.786058 3.728872 39 H 3.745914 3.881395 2.131158 3.614598 4.907354 40 H 5.161783 5.049963 3.426966 5.636449 6.479497 41 H 5.623865 5.704641 3.426534 5.379735 7.006989 42 H 4.969409 2.862400 3.711513 6.238384 5.568263 43 H 4.949662 5.364068 7.153251 5.830697 3.498206 44 H 6.419488 4.448442 4.798523 7.183221 6.978369 45 H 6.339654 6.867028 8.569988 6.883397 4.849160 46 H 4.546918 5.148328 6.111364 4.615916 3.708975 47 H 8.285554 8.718868 10.374727 8.627704 6.868258 48 H 7.027532 7.462848 8.476369 6.967847 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620444 6.751667 0.000000 19 C 1.385825 2.786133 7.983545 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439792 4.090474 6.840316 4.147255 4.709974 22 C 6.648507 7.243153 1.373373 8.011346 8.523833 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880884 7.709710 1.467739 9.232353 9.085537 25 C 4.602853 4.080712 7.279532 5.198139 4.728726 26 C 9.106615 9.076535 2.508201 10.473384 10.449396 27 C 8.053435 7.460779 2.478558 9.350516 8.835494 28 C 10.292961 10.057097 3.777477 11.649485 11.440000 29 C 9.369724 8.619474 3.758539 10.646541 9.979854 30 C 10.414135 9.856159 4.267155 11.731513 11.230772 31 C 11.753723 11.065003 5.695684 13.054167 12.426688 32 H 2.755104 3.856967 4.315350 3.989153 4.830251 33 H 4.123338 4.468700 3.612750 5.446803 5.718626 34 H 2.909169 4.161242 4.713623 4.189131 5.156044 35 H 4.550913 3.809531 4.075187 5.572604 4.968500 36 H 3.362228 2.986497 5.339825 4.149036 3.837181 37 H 4.552825 4.616814 4.323544 5.521908 5.572782 38 H 3.982395 2.866210 4.858416 5.029624 4.178669 39 H 3.355141 1.084345 6.524324 3.870426 2.149189 40 H 2.154289 3.869942 8.651541 1.083857 3.414797 41 H 3.846535 2.167049 8.857362 3.404489 1.084607 42 H 3.347960 4.591123 7.109876 3.980623 5.090034 43 H 7.567310 8.279004 2.219688 8.921910 9.548426 44 H 5.483620 4.605681 7.994922 5.958340 5.140051 45 H 9.245782 9.484202 2.740928 10.618020 10.833706 46 H 7.274594 6.488009 2.666022 8.525474 7.850862 47 H 11.234322 11.094266 4.655302 12.600676 12.476546 48 H 9.697018 8.688898 4.628180 10.915258 10.011797 21 22 23 24 25 21 C 0.000000 22 C 6.853980 0.000000 23 C 4.711887 8.835077 0.000000 24 C 7.860202 2.536350 9.745357 0.000000 25 C 2.089820 7.649739 5.229711 8.000272 0.000000 26 C 8.956382 3.029932 11.059104 1.403614 9.169577 27 C 7.983177 3.768196 9.669892 1.403619 7.768560 28 C 10.003415 4.411562 12.148238 2.425141 10.004783 29 C 9.139035 4.951282 10.892420 2.426003 8.733031 30 C 10.088596 5.212551 12.075855 2.799651 9.808902 31 C 11.323940 6.617404 13.335200 4.228206 10.894762 32 H 4.797842 4.233773 4.857109 5.688928 5.924603 33 H 3.247296 3.775268 6.101368 4.631250 3.889945 34 H 2.645779 4.497509 5.139778 5.981698 4.132600 35 H 6.304798 4.871533 5.719360 4.864116 6.452122 36 H 5.961837 5.803187 4.322952 6.375271 6.415484 37 H 6.876180 4.697765 5.948907 5.370402 7.496877 38 H 3.671118 5.579690 5.075996 5.536523 3.129239 39 H 4.554455 7.206526 3.375028 7.309971 4.103383 40 H 4.637614 8.530738 2.164087 9.965436 5.932719 41 H 5.520013 9.390061 2.146722 9.746109 5.204134 42 H 1.080769 6.922511 4.803398 8.247765 3.149717 43 H 7.584385 1.081201 9.807966 2.945855 8.443407 44 H 3.135163 8.478636 5.778288 8.578871 1.081215 45 H 9.135367 2.738635 11.322593 2.164555 9.573050 46 H 7.325141 4.028999 8.748649 2.148144 7.001314 47 H 10.886279 5.076643 13.148502 3.409853 10.947108 48 H 9.441357 5.892843 11.027370 3.411068 8.806513 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451727 2.451551 1.428555 32 H 6.810333 6.134392 8.076454 7.512754 8.386288 33 H 5.731791 4.911104 6.825701 6.150350 7.008216 34 H 7.024733 6.428081 8.244554 7.740948 8.563122 35 H 6.187782 4.660787 7.125647 5.841423 6.979748 36 H 7.661136 6.340323 8.715504 7.574355 8.680339 37 H 6.510401 5.573776 7.606922 6.818042 7.743776 38 H 6.874851 5.163838 7.721987 6.239849 7.448455 39 H 8.704057 6.881573 9.575420 7.946321 9.241483 40 H 11.149971 10.190631 12.375471 11.514700 12.545637 41 H 11.133061 9.363933 12.047891 10.426387 11.729319 42 H 9.279291 8.531124 10.408255 9.744928 10.622507 43 H 2.927579 4.311148 4.259460 5.312243 5.292636 44 H 9.750850 8.196804 10.477769 9.042786 10.155924 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323085 3.301016 0.000000 34 H 9.926069 2.578043 1.778475 0.000000 35 H 8.219005 3.061664 4.289495 4.727678 0.000000 36 H 9.955248 2.501203 4.743094 4.520060 1.775665 37 H 9.049638 2.483880 4.905981 4.855764 1.774301 38 H 8.613641 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310305 4.507690 4.621308 3.490963 40 H 13.895283 4.521079 6.125993 4.662535 6.452674 41 H 12.859432 5.808503 6.569962 6.159498 5.525940 42 H 11.905674 4.726893 3.641063 2.544243 6.711923 43 H 6.626662 5.172336 4.590746 5.262999 5.934252 44 H 11.147459 6.857701 4.779904 5.184215 7.047453 45 H 4.583085 6.842667 5.943459 7.047641 6.647626 46 H 4.597651 5.563015 4.412928 5.915835 3.817446 47 H 2.673696 8.957248 7.720612 9.090490 8.141769 48 H 2.673387 8.041578 6.637012 8.267112 6.066365 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983407 4.821882 0.000000 39 H 3.133836 4.672218 2.394667 0.000000 40 H 4.961196 6.180781 6.006826 4.954205 0.000000 41 H 4.505165 6.274354 4.731614 2.501101 4.303187 42 H 6.195795 7.016083 4.496713 5.224887 4.234242 43 H 6.849199 5.674911 6.556666 8.261227 9.376037 44 H 7.091667 8.242644 3.647985 4.460053 6.724186 45 H 7.970153 6.712374 7.409560 9.223223 11.207135 46 H 5.513641 4.974377 4.242901 5.854038 9.416265 47 H 9.700417 8.515557 8.757520 10.637814 13.290357 48 H 7.821846 7.237605 6.324771 7.910422 11.839949 41 42 43 44 45 41 H 0.000000 42 H 5.989792 0.000000 43 H 10.432954 7.587128 0.000000 44 H 5.409287 4.166864 9.274826 0.000000 45 H 11.589692 9.337781 2.281252 10.236687 0.000000 46 H 8.334648 7.935713 4.777579 7.401043 4.298872 47 H 13.105049 11.246533 4.716189 11.429254 2.459456 48 H 10.351873 10.136337 6.332085 8.995946 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1768428211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1225839277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 3 cycles NFock= 3 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 0.000001224 -0.000001743 -0.000001435 2 9 0.000000825 -0.000001202 0.000000987 3 9 -0.000000660 0.000000883 0.000002694 4 8 -0.000000581 0.000000760 0.000000525 5 7 0.000000494 -0.000000667 0.000002292 6 7 0.000000188 -0.000000158 -0.000001395 7 7 -0.000000241 0.000000201 0.000002700 8 7 0.000000317 -0.000000371 0.000003936 9 7 -0.000000730 0.000001259 -0.000003432 10 6 0.000000037 0.000000042 0.000000609 11 6 0.000000196 -0.000000235 -0.000000556 12 6 0.000000494 -0.000000697 0.000001209 13 6 -0.000000177 0.000000254 0.000001143 14 6 -0.000000377 0.000000546 -0.000001265 15 6 0.000000382 -0.000000619 -0.000001090 16 6 0.000000229 -0.000000383 0.000001443 17 6 -0.000000872 0.000001110 0.000001424 18 6 0.000000578 -0.000000685 -0.000001826 19 6 0.000000105 -0.000000174 0.000001867 20 6 -0.000000982 0.000001334 0.000002024 21 6 0.000000584 -0.000000868 0.000003152 22 6 0.000001172 -0.000001553 -0.000001961 23 6 -0.000000540 0.000000697 0.000002129 24 6 0.000000209 -0.000000292 -0.000002209 25 6 -0.000000314 0.000000216 0.000003800 26 6 0.000000568 -0.000000774 -0.000002806 27 6 -0.000000380 0.000000577 -0.000001892 28 6 0.000000349 -0.000000386 -0.000003101 29 6 -0.000000676 0.000000980 -0.000002198 30 6 -0.000000232 0.000000524 -0.000002853 31 6 -0.000000756 0.000000842 -0.000003060 32 1 0.000000527 -0.000000724 -0.000000588 33 1 0.000000552 -0.000000802 0.000000886 34 1 0.000000941 -0.000001359 0.000001103 35 1 -0.000000732 0.000001077 -0.000001321 36 1 -0.000000589 0.000000843 -0.000000891 37 1 -0.000000224 0.000000361 -0.000002074 38 1 -0.000000600 0.000000814 0.000001307 39 1 -0.000001149 0.000001608 0.000001347 40 1 0.000000449 -0.000000682 0.000002002 41 1 -0.000001464 0.000001997 0.000002281 42 1 0.000001006 -0.000001541 0.000003129 43 1 0.000001545 -0.000002111 -0.000002226 44 1 -0.000000572 0.000000698 0.000004241 45 1 0.000001069 -0.000001451 -0.000003052 46 1 -0.000000632 0.000000951 -0.000001430 47 1 0.000000580 -0.000000753 -0.000003591 48 1 -0.000001143 0.000001658 -0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004241 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000029 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 74 DE= -8.19D-12 DEPred=-1.11D-12 R= 7.39D+00 Trust test= 7.39D+00 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00135 0.00242 0.00327 0.00369 0.00640 Eigenvalues --- 0.00681 0.01020 0.01237 0.01478 0.01539 Eigenvalues --- 0.01821 0.01907 0.01922 0.02050 0.02062 Eigenvalues --- 0.02123 0.02130 0.02165 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02207 0.02221 0.02226 Eigenvalues --- 0.02245 0.02256 0.02268 0.02272 0.02434 Eigenvalues --- 0.02483 0.02510 0.02775 0.03266 0.04057 Eigenvalues --- 0.04901 0.05093 0.05425 0.05624 0.05655 Eigenvalues --- 0.05681 0.05949 0.06275 0.06700 0.06946 Eigenvalues --- 0.07878 0.08488 0.08740 0.09196 0.12625 Eigenvalues --- 0.14133 0.14943 0.15625 0.15968 0.15998 Eigenvalues --- 0.16000 0.16005 0.16006 0.16011 0.16027 Eigenvalues --- 0.16074 0.16116 0.16244 0.16335 0.17319 Eigenvalues --- 0.17943 0.20194 0.20834 0.21856 0.22034 Eigenvalues --- 0.22546 0.22773 0.23159 0.23969 0.24212 Eigenvalues --- 0.24515 0.24721 0.24971 0.25008 0.25233 Eigenvalues --- 0.25357 0.25851 0.26048 0.26467 0.27504 Eigenvalues --- 0.28092 0.28714 0.30733 0.32025 0.32171 Eigenvalues --- 0.33059 0.33701 0.34268 0.34453 0.34456 Eigenvalues --- 0.34590 0.34710 0.34884 0.35262 0.35340 Eigenvalues --- 0.35368 0.35391 0.35468 0.35550 0.35570 Eigenvalues --- 0.35721 0.35936 0.35979 0.36225 0.36356 Eigenvalues --- 0.37605 0.41083 0.42006 0.42348 0.42840 Eigenvalues --- 0.43362 0.44679 0.45113 0.45662 0.46028 Eigenvalues --- 0.46559 0.46696 0.47275 0.47444 0.47754 Eigenvalues --- 0.48854 0.49440 0.49679 0.50076 0.52386 Eigenvalues --- 0.53254 0.53868 0.55474 0.56551 0.61367 Eigenvalues --- 0.63280 0.67053 1.26409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.70496999D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34521117D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 -0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 -0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 0.00000 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-0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.473489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632918 2.627162 2 9 0 -3.562642 -1.018301 1.751374 3 9 0 -6.953618 -0.906258 -1.480883 4 8 0 -0.769910 0.275704 -1.203494 5 7 0 -2.138936 1.986193 0.764071 6 7 0 1.556363 -1.068369 0.257618 7 7 0 -1.855376 2.696716 -0.349262 8 7 0 -3.726548 3.486159 0.631540 9 7 0 8.613719 0.927773 -1.745955 10 6 0 -1.497854 -0.216112 -0.101702 11 6 0 -0.873061 -1.582479 0.305147 12 6 0 -1.381965 0.793746 1.068175 13 6 0 -2.971753 -0.418651 -0.466329 14 6 0 -0.802273 -2.536193 -0.888771 15 6 0 0.489348 -1.405874 0.914315 16 6 0 -3.934341 -0.803530 0.467702 17 6 0 -3.417783 -0.208116 -1.772174 18 6 0 2.655956 -0.964150 1.077937 19 6 0 -5.274488 -0.974049 0.158766 20 6 0 -4.752334 -0.368046 -2.134221 21 6 0 -3.261078 2.458891 1.325331 22 6 0 2.411909 -1.233582 2.402324 23 6 0 -5.660341 -0.748622 -1.156067 24 6 0 3.943100 -0.572113 0.491571 25 6 0 -2.836255 3.584666 -0.383324 26 6 0 5.139617 -0.645059 1.221749 27 6 0 3.982973 -0.109267 -0.832940 28 6 0 6.342534 -0.258843 0.652478 29 6 0 5.180505 0.278108 -1.414063 30 6 0 6.367934 0.206278 -0.671327 31 6 0 7.605669 0.603751 -1.263608 32 1 0 -1.531022 -2.008843 1.069248 33 1 0 -0.331474 1.063784 1.198729 34 1 0 -1.765589 0.383499 2.000912 35 1 0 -0.133810 -2.135207 -1.652079 36 1 0 -1.794023 -2.674821 -1.327275 37 1 0 -0.424456 -3.511210 -0.570283 38 1 0 -0.985478 1.225348 -1.277958 39 1 0 -2.686378 0.083314 -2.517774 40 1 0 -5.988713 -1.269653 0.918534 41 1 0 -5.088775 -0.202660 -3.151976 42 1 0 -3.687191 2.036025 2.224037 43 1 0 3.095209 -1.209221 3.239882 44 1 0 -2.900714 4.328100 -1.165742 45 1 0 5.137249 -1.017478 2.241131 46 1 0 3.057523 -0.055928 -1.396240 47 1 0 7.264163 -0.319607 1.222238 48 1 0 5.204164 0.637923 -2.437748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545658 4.266737 6.301764 0.000000 5 N 4.998356 3.468240 6.048740 2.944710 0.000000 6 N 2.562172 5.332731 8.687257 3.058255 4.821004 7 N 5.869807 4.596605 6.344608 2.787337 1.350837 8 N 7.094580 4.644465 5.845480 4.734562 2.188144 9 N 9.345230 12.817265 15.677242 9.421887 11.092343 10 C 3.815789 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395722 3.814246 12 C 3.593749 2.916440 6.358539 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826791 14 C 3.952737 4.110230 6.391113 2.829640 4.997052 15 C 1.749184 4.155658 7.834815 2.983044 4.293782 16 C 5.235002 1.353551 3.594936 3.737816 3.330746 17 C 6.233253 3.618393 3.615851 2.751129 3.589287 18 C 2.536736 6.255191 9.944588 4.298689 5.638620 19 C 6.554717 2.338541 2.347876 4.869175 4.354436 20 C 7.394373 4.115342 2.358425 4.140093 4.557674 21 C 5.884005 3.516151 5.730088 4.167395 1.340768 22 C 1.712529 6.013763 10.143941 5.040222 5.810423 23 C 7.505943 3.595314 1.342728 4.996780 4.854528 24 C 3.975736 7.623801 11.078840 5.079813 6.603813 25 C 7.016586 5.125610 6.190776 3.986438 2.087555 26 C 4.702764 8.726346 12.394304 6.453845 7.753082 27 C 4.966842 8.027535 10.984718 4.782824 6.664770 28 C 6.077139 9.994841 13.481766 7.370022 8.774279 29 C 6.285549 9.388465 12.191969 5.954139 7.825345 30 C 6.759510 10.294921 13.392418 7.157991 8.808820 31 C 8.184058 11.681281 14.638995 8.382216 10.048878 32 H 2.797431 2.360921 6.092898 3.311163 4.052531 33 H 3.241597 3.883418 7.410409 2.565925 2.075255 34 H 3.293329 2.292751 6.379813 3.357263 2.058590 35 H 4.400725 4.958614 6.931767 2.533445 5.181144 36 H 4.822402 3.917927 5.456448 3.125657 5.120327 37 H 3.893447 4.631727 7.088365 3.854999 5.911124 38 H 5.145168 4.566463 6.340632 0.976646 2.465610 39 H 6.426975 4.495221 4.501526 2.331780 3.832903 40 H 6.972898 2.577328 2.611571 5.841835 5.044321 41 H 8.347080 5.199730 2.601008 4.762144 5.369177 42 H 5.780788 3.093191 5.749174 4.832931 2.128633 43 H 2.449401 6.824887 11.106589 6.073527 6.613364 44 H 7.958275 6.126313 6.627507 4.578609 3.128740 45 H 4.435313 8.713665 12.651277 6.959330 8.009157 46 H 4.893345 7.393255 10.047545 3.846605 5.986684 47 H 6.780769 10.862222 14.484347 8.413376 9.692518 48 H 7.109451 9.856404 12.292752 6.110986 8.123460 6 7 8 9 10 6 N 0.000000 7 N 5.117043 0.000000 8 N 6.985176 2.255322 0.000000 9 N 7.602970 10.708962 12.824976 0.000000 10 C 3.191190 2.945110 4.383096 10.308053 0.000000 11 C 2.483681 4.438998 5.825806 10.025337 1.556551 12 C 3.571869 2.419615 3.596777 10.385134 1.549792 13 C 4.631422 3.311422 4.125842 11.733434 1.531781 14 C 3.005309 5.365019 6.865235 10.069495 2.546780 15 C 1.297568 4.891380 6.464188 8.861623 2.529189 16 C 5.501101 4.152258 4.297843 12.858908 2.570165 17 C 5.440792 3.592192 4.418240 12.085031 2.544930 18 C 1.375824 5.982555 7.793644 6.859204 4.382380 19 C 6.832217 5.042116 4.744796 14.146632 3.860735 20 C 6.783141 4.579433 4.853511 13.434332 3.840033 21 C 6.065419 2.199277 1.324118 12.360742 3.507281 22 C 2.314956 6.420919 7.943066 7.768019 4.753067 23 C 7.360812 5.196060 4.986829 14.384264 4.326840 24 C 2.448983 6.709290 8.678287 5.391740 5.484769 25 C 6.430913 1.323533 1.353615 11.832910 4.039374 26 C 3.734762 7.909833 9.799193 4.832231 6.781706 27 C 2.828007 6.495675 8.631830 4.832480 5.530424 28 C 4.870182 8.771804 10.742992 3.509818 7.876693 29 C 4.212115 7.515789 9.685642 3.509869 6.824004 30 C 5.063485 8.598188 10.693626 2.592090 7.897690 31 C 6.457880 9.732826 11.845632 1.163535 9.213921 32 H 3.327939 4.925409 5.933546 10.929998 2.141520 33 H 2.999283 2.717539 4.209053 9.418394 2.165571 34 H 4.022731 3.298842 3.917530 11.048317 2.202771 35 H 2.764375 5.292315 7.051414 9.268761 2.819080 36 H 4.039513 5.460191 6.747539 11.021573 2.763150 37 H 3.252160 6.374538 7.830157 10.137820 3.497059 38 H 3.752344 1.945282 4.033722 9.615205 1.929746 39 H 5.199040 3.496123 4.751787 11.357861 2.709178 40 H 7.576641 5.867185 5.274231 15.005306 4.724261 41 H 7.518820 5.168796 5.456926 13.820750 4.711589 42 H 6.403040 3.227062 2.154179 12.973105 3.908244 43 H 3.358837 7.255797 8.682535 7.738170 5.766167 44 H 7.142364 2.102567 2.149672 12.020027 4.873404 45 H 4.093855 8.330796 10.071763 5.636195 7.082065 46 H 2.452298 5.727983 7.917189 5.653431 4.738455 47 H 5.836961 9.733130 11.645965 3.491050 8.862081 48 H 4.845914 7.644443 9.863599 3.491083 7.148674 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060896 0.000000 15 C 1.502808 2.892026 3.854867 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827792 4.486792 17 C 3.560863 3.635363 1.395886 3.611265 4.890554 18 C 3.665174 4.403988 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851632 5.829162 20 C 4.740688 4.792128 2.440265 4.674932 6.151901 21 C 4.803757 2.523866 3.402059 5.991564 5.401022 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074300 5.062672 2.795197 5.183404 6.522050 24 C 4.924530 5.527600 6.982572 5.318037 3.578027 25 C 5.570235 3.465695 4.006470 6.469736 6.135878 26 C 6.153959 6.680178 8.288256 6.583064 4.722114 27 C 5.200640 5.763005 6.971250 5.365786 4.115763 28 C 7.344212 7.806961 9.382601 7.655719 5.970262 29 C 6.562250 7.035155 8.236685 6.632485 5.501281 30 C 7.522311 7.964416 9.362815 7.679863 6.298498 31 C 8.895474 9.287135 10.656585 8.982942 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187976 2.617987 34 H 2.745414 1.088793 2.861041 4.219342 3.076896 35 H 2.163962 4.187653 3.522284 1.090995 2.739823 36 H 2.169374 4.235438 2.686741 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418227 2.703103 3.786057 3.728874 39 H 3.745913 3.881396 2.131157 3.614598 4.907356 40 H 5.161783 5.049963 3.426966 5.636455 6.479494 41 H 5.623865 5.704642 3.426534 5.379738 7.006990 42 H 4.969411 2.862401 3.711517 6.238389 5.568260 43 H 4.949662 5.364073 7.153253 5.830694 3.498206 44 H 6.419489 4.448443 4.798528 7.183223 6.978368 45 H 6.339643 6.867059 8.569996 6.883364 4.849152 46 H 4.546929 5.148237 6.111340 4.615980 3.708982 47 H 8.285549 8.718878 10.374731 8.627688 6.868255 48 H 7.027540 7.462766 8.476347 6.967900 6.135384 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620439 6.751669 0.000000 19 C 1.385825 2.786133 7.983541 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439797 4.090479 6.840301 4.147261 4.709980 22 C 6.648504 7.243157 1.373373 8.011343 8.523836 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880876 7.709710 1.467739 9.232348 9.085538 25 C 4.602859 4.080720 7.279520 5.198147 4.728735 26 C 9.106614 9.076540 2.508200 10.473383 10.449400 27 C 8.053417 7.460772 2.478558 9.350503 8.835490 28 C 10.292958 10.057101 3.777476 11.649483 11.440005 29 C 9.369707 8.619467 3.758539 10.646528 9.979851 30 C 10.414124 9.856158 4.267154 11.731505 11.230774 31 C 11.753711 11.065002 5.695683 13.054158 12.426689 32 H 2.755101 3.856963 4.315350 3.989150 4.830246 33 H 4.123338 4.468702 3.612735 5.446804 5.718627 34 H 2.909168 4.161242 4.713609 4.189130 5.156044 35 H 4.550920 3.809538 4.075188 5.572613 4.968509 36 H 3.362237 2.986497 5.339827 4.149045 3.837183 37 H 4.552827 4.616815 4.323550 5.521911 5.572783 38 H 3.982396 2.866213 4.858415 5.029626 4.178672 39 H 3.355141 1.084345 6.524328 3.870426 2.149189 40 H 2.154289 3.869942 8.651534 1.083857 3.414797 41 H 3.846536 2.167049 8.857365 3.404489 1.084607 42 H 3.347964 4.591127 7.109860 3.980628 5.090039 43 H 7.567307 8.279008 2.219687 8.921906 9.548429 44 H 5.483626 4.605689 7.994911 5.958348 5.140062 45 H 9.245786 9.484210 2.740926 10.618022 10.833712 46 H 7.274570 6.487995 2.666023 8.525456 7.850854 47 H 11.234323 11.094274 4.655301 12.600676 12.476553 48 H 9.696995 8.688886 4.628180 10.915241 10.011791 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711893 8.835076 0.000000 24 C 7.860173 2.536348 9.745355 0.000000 25 C 2.089819 7.649744 5.229721 8.000245 0.000000 26 C 8.956389 3.029935 11.059106 1.403614 9.169589 27 C 7.983097 3.768191 9.669885 1.403619 7.768472 28 C 10.003408 4.411563 12.148239 2.425141 10.004780 29 C 9.138950 4.951276 10.892413 2.426002 8.732937 30 C 10.088547 5.212548 12.075852 2.799651 9.808851 31 C 11.323884 6.617401 13.335198 4.228206 10.894702 32 H 4.797845 4.233772 4.857104 5.688929 5.924605 33 H 3.247296 3.775273 6.101369 4.631222 3.889944 34 H 2.645780 4.497508 5.139777 5.981675 4.132600 35 H 6.304801 4.871529 5.719369 4.864123 6.452124 36 H 5.961843 5.803184 4.322958 6.375278 6.415487 37 H 6.876183 4.697760 5.948909 5.370417 7.496879 38 H 3.671117 5.579701 5.075998 5.536514 3.129238 39 H 4.554459 7.206532 3.375028 7.309974 4.103390 40 H 4.637620 8.530732 2.164087 9.965428 5.932726 41 H 5.520019 9.390065 2.146722 9.746112 5.204144 42 H 1.080769 6.922510 4.803403 8.247737 3.149717 43 H 7.584388 1.081201 9.807965 2.945852 8.443415 44 H 3.135163 8.478642 5.778299 8.578844 1.081215 45 H 9.135410 2.738642 11.322596 2.164555 9.573100 46 H 7.325025 4.028992 8.748638 2.148145 7.001182 47 H 10.886294 5.076645 13.148506 3.409853 10.947129 48 H 9.441240 5.892837 11.027361 3.411068 8.806378 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810329 6.134398 8.076451 7.512760 8.386290 33 H 5.731798 4.911027 6.825695 6.150275 7.008174 34 H 7.024735 6.428025 8.244546 7.740890 8.563088 35 H 6.187767 4.660829 7.125640 5.841463 6.979764 36 H 7.661124 6.340356 8.715499 7.574388 8.680354 37 H 6.510385 5.573835 7.606917 6.818100 7.743804 38 H 6.874863 5.163791 7.721992 6.239802 7.448434 39 H 8.704065 6.881568 9.575427 7.946318 9.241485 40 H 11.149967 10.190617 12.375466 11.514686 12.545627 41 H 11.133068 9.363934 12.047898 10.426389 11.729324 42 H 9.279295 8.531049 10.408246 9.744848 10.622460 43 H 2.927584 4.311138 4.259460 5.312233 5.292630 44 H 9.750864 8.196714 10.477767 9.042688 10.155871 45 H 1.085283 3.406921 2.133555 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323039 3.301017 0.000000 34 H 9.926031 2.578045 1.778475 0.000000 35 H 8.219023 3.061664 4.289490 4.727677 0.000000 36 H 9.955265 2.501204 4.743091 4.520062 1.775665 37 H 9.049670 2.483879 4.905979 4.855764 1.774301 38 H 8.613617 4.033235 2.566671 3.473943 3.486924 39 H 10.381234 4.310301 4.507692 4.621308 3.490969 40 H 13.895273 4.521076 6.125993 4.662534 6.452683 41 H 12.859438 5.808498 6.569964 6.159497 5.525949 42 H 11.905619 4.726897 3.641063 2.544244 6.711927 43 H 6.626655 5.172335 4.590754 5.262999 5.934248 44 H 11.147396 6.857702 4.779903 5.184215 7.047455 45 H 4.583086 6.842656 5.943499 7.047667 6.647590 46 H 4.597651 5.563025 4.412814 5.915755 3.817521 47 H 2.673696 8.957243 7.720624 9.090496 8.141751 48 H 2.673387 8.041587 6.636913 8.267037 6.066424 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133830 4.672217 2.394670 0.000000 40 H 4.961207 6.180785 6.006827 4.954205 0.000000 41 H 4.505165 6.274354 4.731617 2.501101 4.303187 42 H 6.195803 7.016087 4.496712 5.224890 4.234247 43 H 6.849197 5.674906 6.556677 8.261234 9.376030 44 H 7.091669 8.242646 3.647984 4.460060 6.724194 45 H 7.970121 6.712325 7.409590 9.223234 11.207135 46 H 5.513697 4.974472 4.242819 5.854026 9.416246 47 H 9.700402 8.515535 8.757537 10.637824 13.290355 48 H 7.821896 7.237687 6.324702 7.910414 11.839931 41 42 43 44 45 41 H 0.000000 42 H 5.989797 0.000000 43 H 10.432958 7.587128 0.000000 44 H 5.409299 4.166864 9.274834 0.000000 45 H 11.589698 9.337821 2.281271 10.236739 0.000000 46 H 8.334646 7.935606 4.777566 7.400907 4.298872 47 H 13.105057 11.246545 4.716194 11.429277 2.459458 48 H 10.351874 10.136229 6.332072 8.995802 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1773025091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230436240 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2404 746. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001286 -0.000001733 -0.000001337 2 9 0.000000871 -0.000001214 0.000001100 3 9 -0.000000563 0.000000896 0.000002716 4 8 -0.000000533 0.000000724 0.000000704 5 7 0.000000366 -0.000000507 0.000002306 6 7 0.000000063 -0.000000169 -0.000001424 7 7 -0.000000180 0.000000223 0.000002648 8 7 0.000000223 -0.000000615 0.000004199 9 7 -0.000000815 0.000001223 -0.000003401 10 6 -0.000000014 0.000000091 0.000000473 11 6 0.000000139 -0.000000242 -0.000000640 12 6 0.000000486 -0.000000737 0.000001228 13 6 -0.000000207 0.000000253 0.000001185 14 6 -0.000000375 0.000000574 -0.000001307 15 6 0.000000503 -0.000000601 -0.000001166 16 6 0.000000158 -0.000000349 0.000001205 17 6 -0.000000825 0.000001113 0.000001491 18 6 0.000000490 -0.000000712 -0.000001852 19 6 0.000000189 -0.000000177 0.000001919 20 6 -0.000000935 0.000001348 0.000002026 21 6 0.000000473 -0.000000837 0.000003192 22 6 0.000001132 -0.000001573 -0.000001889 23 6 -0.000000690 0.000000662 0.000002136 24 6 0.000000278 -0.000000303 -0.000002153 25 6 -0.000000096 0.000000199 0.000003644 26 6 0.000000627 -0.000000738 -0.000002754 27 6 -0.000000348 0.000000583 -0.000002046 28 6 0.000000312 -0.000000359 -0.000003123 29 6 -0.000000621 0.000000949 -0.000002191 30 6 -0.000000268 0.000000523 -0.000002870 31 6 -0.000000667 0.000000863 -0.000003073 32 1 0.000000548 -0.000000749 -0.000000582 33 1 0.000000563 -0.000000820 0.000000883 34 1 0.000000946 -0.000001333 0.000001104 35 1 -0.000000748 0.000001058 -0.000001303 36 1 -0.000000571 0.000000845 -0.000000873 37 1 -0.000000222 0.000000363 -0.000002072 38 1 -0.000000628 0.000000821 0.000001268 39 1 -0.000001176 0.000001613 0.000001338 40 1 0.000000437 -0.000000685 0.000001981 41 1 -0.000001470 0.000002005 0.000002264 42 1 0.000001071 -0.000001504 0.000003057 43 1 0.000001521 -0.000002126 -0.000002194 44 1 -0.000000585 0.000000732 0.000004220 45 1 0.000001077 -0.000001397 -0.000003054 46 1 -0.000000653 0.000000918 -0.000001425 47 1 0.000000577 -0.000000731 -0.000003571 48 1 -0.000001145 0.000001629 -0.000001988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004220 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000034 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 75 DE= -1.23D-11 DEPred=-1.47D-11 R= 8.33D-01 Trust test= 8.33D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00116 0.00221 0.00352 0.00367 0.00643 Eigenvalues --- 0.00680 0.01026 0.01255 0.01471 0.01540 Eigenvalues --- 0.01821 0.01910 0.01923 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02165 0.02171 0.02179 Eigenvalues --- 0.02184 0.02197 0.02207 0.02222 0.02227 Eigenvalues --- 0.02245 0.02256 0.02269 0.02273 0.02438 Eigenvalues --- 0.02486 0.02511 0.02773 0.03255 0.04068 Eigenvalues --- 0.04902 0.05148 0.05438 0.05625 0.05657 Eigenvalues --- 0.05681 0.05946 0.06275 0.06706 0.06933 Eigenvalues --- 0.07892 0.08514 0.08755 0.09206 0.12644 Eigenvalues --- 0.14428 0.14932 0.15673 0.15972 0.15999 Eigenvalues --- 0.16000 0.16006 0.16006 0.16011 0.16028 Eigenvalues --- 0.16074 0.16121 0.16263 0.16338 0.17317 Eigenvalues --- 0.17950 0.20247 0.20832 0.21927 0.22054 Eigenvalues --- 0.22568 0.22783 0.23227 0.23987 0.24242 Eigenvalues --- 0.24537 0.24745 0.24975 0.25005 0.25241 Eigenvalues --- 0.25381 0.25861 0.26055 0.26504 0.27507 Eigenvalues --- 0.28086 0.28732 0.30749 0.32053 0.32272 Eigenvalues --- 0.33065 0.33723 0.34279 0.34453 0.34465 Eigenvalues --- 0.34590 0.34717 0.34883 0.35311 0.35340 Eigenvalues --- 0.35369 0.35404 0.35469 0.35551 0.35587 Eigenvalues --- 0.35727 0.35938 0.35987 0.36229 0.36410 Eigenvalues --- 0.37622 0.41229 0.42064 0.42359 0.42952 Eigenvalues --- 0.43373 0.44734 0.45135 0.45748 0.46078 Eigenvalues --- 0.46564 0.46828 0.47332 0.47459 0.47781 Eigenvalues --- 0.49141 0.49496 0.49724 0.50223 0.52361 Eigenvalues --- 0.53345 0.53920 0.55651 0.56575 0.61369 Eigenvalues --- 0.63268 0.67137 1.26488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.72158140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43026 0.56974 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 -0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 0.00000 -0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 -0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 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0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 -0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 -0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.832340D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632907 2.627161 2 9 0 -3.562645 -1.018312 1.751367 3 9 0 -6.953612 -0.906259 -1.480899 4 8 0 -0.769908 0.275720 -1.203484 5 7 0 -2.138947 1.986192 0.764088 6 7 0 1.556366 -1.068366 0.257616 7 7 0 -1.855388 2.696722 -0.349241 8 7 0 -3.726567 3.486150 0.631560 9 7 0 8.613728 0.927741 -1.745968 10 6 0 -1.497855 -0.216106 -0.101697 11 6 0 -0.873058 -1.582474 0.305144 12 6 0 -1.381973 0.793746 1.068186 13 6 0 -2.971752 -0.418647 -0.466331 14 6 0 -0.802268 -2.536180 -0.888779 15 6 0 0.489350 -1.405868 0.914313 16 6 0 -3.934342 -0.803534 0.467696 17 6 0 -3.417779 -0.208105 -1.772175 18 6 0 2.655959 -0.964145 1.077936 19 6 0 -5.274487 -0.974056 0.158755 20 6 0 -4.752328 -0.368037 -2.134227 21 6 0 -3.261094 2.458881 1.325347 22 6 0 2.411910 -1.233573 2.402324 23 6 0 -5.660337 -0.748621 -1.156079 24 6 0 3.943104 -0.572113 0.491569 25 6 0 -2.836272 3.584668 -0.383301 26 6 0 5.139615 -0.645020 1.221761 27 6 0 3.982984 -0.109313 -0.832958 28 6 0 6.342533 -0.258812 0.652486 29 6 0 5.180517 0.278054 -1.414084 30 6 0 6.367940 0.206262 -0.671335 31 6 0 7.605677 0.603726 -1.263619 32 1 0 -1.531018 -2.008843 1.069243 33 1 0 -0.331483 1.063787 1.198744 34 1 0 -1.765597 0.383491 2.000920 35 1 0 -0.133806 -2.135189 -1.652085 36 1 0 -1.794018 -2.674809 -1.327284 37 1 0 -0.424449 -3.511199 -0.570296 38 1 0 -0.985481 1.225363 -1.277944 39 1 0 -2.686372 0.083332 -2.517771 40 1 0 -5.988713 -1.269667 0.918519 41 1 0 -5.088767 -0.202645 -3.151982 42 1 0 -3.687206 2.036007 2.224050 43 1 0 3.095208 -1.209214 3.239883 44 1 0 -2.900733 4.328105 -1.165715 45 1 0 5.137241 -1.017399 2.241156 46 1 0 3.057539 -0.056003 -1.396268 47 1 0 7.264158 -0.319545 1.222258 48 1 0 5.204182 0.637833 -2.437782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545651 4.266736 6.301764 0.000000 5 N 4.998347 3.468239 6.048738 2.944710 0.000000 6 N 2.562172 5.332736 8.687257 3.058256 4.821014 7 N 5.869798 4.596603 6.344605 2.787337 1.350837 8 N 7.094572 4.644461 5.845474 4.734562 2.188144 9 N 9.345231 12.817275 15.677242 9.421892 11.092372 10 C 3.815784 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395721 3.814246 12 C 3.593741 2.916440 6.358539 2.409037 1.444788 13 C 4.998381 2.372116 4.137913 2.423562 2.826790 14 C 3.952741 4.110228 6.391110 2.829641 4.997052 15 C 1.749184 4.155661 7.834815 2.983041 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233251 3.618393 3.615851 2.751130 3.589286 18 C 2.536736 6.255196 9.944589 4.298687 5.638627 19 C 6.554719 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557673 21 C 5.883998 3.516148 5.730085 4.167395 1.340768 22 C 1.712529 6.013767 10.143942 5.040216 5.810422 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623808 11.078840 5.079814 6.603827 25 C 7.016578 5.125607 6.190770 3.986439 2.087555 26 C 4.702765 8.726348 12.394303 6.453838 7.753077 27 C 4.966844 8.027548 10.984720 4.782836 6.664813 28 C 6.077139 9.994844 13.481765 7.370018 8.774280 29 C 6.285551 9.388478 12.191971 5.954151 7.825390 30 C 6.759511 10.294930 13.392418 7.157995 8.808844 31 C 8.184059 11.681291 14.638994 8.382221 10.048905 32 H 2.797432 2.360922 6.092900 3.311163 4.052530 33 H 3.241587 3.883418 7.410409 2.565924 2.075255 34 H 3.293322 2.292752 6.379813 3.357263 2.058590 35 H 4.400728 4.958612 6.931762 2.533446 5.181144 36 H 4.822405 3.917922 5.456444 3.125660 5.120326 37 H 3.893454 4.631725 7.088362 3.855000 5.911124 38 H 5.145161 4.566463 6.340631 0.976646 2.465611 39 H 6.426971 4.495221 4.501525 2.331780 3.832903 40 H 6.972901 2.577328 2.611570 5.841835 5.044320 41 H 8.347079 5.199730 2.601008 4.762145 5.369175 42 H 5.780781 3.093188 5.749172 4.832931 2.128633 43 H 2.449400 6.824891 11.106590 6.073521 6.613362 44 H 7.958266 6.126310 6.627499 4.578610 3.128740 45 H 4.435313 8.713663 12.651276 6.959319 8.009133 46 H 4.893347 7.393272 10.047549 3.846629 5.986749 47 H 6.780769 10.862223 14.484345 8.413369 9.692508 48 H 7.109453 9.856421 12.292754 6.111004 8.123521 6 7 8 9 10 6 N 0.000000 7 N 5.117053 0.000000 8 N 6.985186 2.255322 0.000000 9 N 7.602970 10.708993 12.825014 0.000000 10 C 3.191194 2.945110 4.383095 10.308061 0.000000 11 C 2.483680 4.438999 5.825805 10.025335 1.556551 12 C 3.571879 2.419616 3.596777 10.385155 1.549792 13 C 4.631424 3.311420 4.125839 11.733438 1.531781 14 C 3.005305 5.365019 6.865233 10.069484 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501104 4.152256 4.297838 12.858914 2.570165 17 C 5.440792 3.592189 4.418236 12.085032 2.544930 18 C 1.375824 5.982561 7.793652 6.859204 4.382382 19 C 6.832219 5.042113 4.744791 14.146636 3.860735 20 C 6.783141 4.579430 4.853506 13.434331 3.840033 21 C 6.065429 2.199277 1.324117 12.360775 3.507280 22 C 2.314956 6.420916 7.943065 7.768021 4.753065 23 C 7.360813 5.196057 4.986823 14.384265 4.326840 24 C 2.448983 6.709304 8.678303 5.391741 5.484773 25 C 6.430922 1.323533 1.353615 11.832946 4.039373 26 C 3.734764 7.909826 9.799187 4.832231 6.781704 27 C 2.828004 6.495722 8.631879 4.832480 5.530438 28 C 4.870183 8.771804 10.742995 3.509818 7.876693 29 C 4.212113 7.515837 9.685695 3.509869 6.824017 30 C 5.063484 8.598213 10.693656 2.592090 7.897697 31 C 6.457879 9.732855 11.845666 1.163535 9.213928 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999295 2.717539 4.209053 9.418420 2.165571 34 H 4.022740 3.298842 3.917529 11.048338 2.202771 35 H 2.764372 5.292316 7.051412 9.268749 2.819080 36 H 4.039510 5.460190 6.747535 11.021562 2.763150 37 H 3.252153 6.374538 7.830155 10.137802 3.497059 38 H 3.752349 1.945283 4.033722 9.615219 1.929745 39 H 5.199040 3.496121 4.751785 11.357860 2.709179 40 H 7.576644 5.867183 5.274225 15.005312 4.724261 41 H 7.518818 5.168793 5.456921 13.820746 4.711589 42 H 6.403049 3.227062 2.154179 12.973137 3.908244 43 H 3.358837 7.255794 8.682534 7.738175 5.766164 44 H 7.142374 2.102566 2.149672 12.020066 4.873403 45 H 4.093861 8.330770 10.071735 5.636195 7.082057 46 H 2.452291 5.728055 7.917261 5.653431 4.738476 47 H 5.836964 9.733118 11.645955 3.491050 8.862078 48 H 4.845910 7.644512 9.863673 3.491083 7.148692 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892028 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827790 4.486794 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403995 5.861182 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851629 5.829163 20 C 4.740688 4.792127 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402057 5.991562 5.401024 22 C 3.912916 4.503720 6.154437 4.781117 2.437232 23 C 5.074300 5.062672 2.795197 5.183401 6.522050 24 C 4.924530 5.527612 6.982575 5.318033 3.578027 25 C 5.570235 3.465695 4.006467 6.469734 6.135879 26 C 6.153961 6.680174 8.288254 6.583072 4.722116 27 C 5.200637 5.763039 6.971259 5.365765 4.115762 28 C 7.344214 7.806963 9.382600 7.655722 5.970263 29 C 6.562246 7.035188 8.236693 6.632464 5.501280 30 C 7.522310 7.964435 9.362819 7.679854 6.298498 31 C 8.895473 9.287156 10.656590 8.982931 7.708695 32 H 1.094783 2.806550 2.638640 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187978 2.617989 34 H 2.745415 1.088793 2.861042 4.219342 3.076899 35 H 2.163962 4.187655 3.522281 1.090995 2.739823 36 H 2.169374 4.235437 2.686739 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786057 3.728874 39 H 3.745913 3.881396 2.131157 3.614597 4.907355 40 H 5.161783 5.049963 3.426966 5.636452 6.479496 41 H 5.623864 5.704642 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711515 6.238387 5.568261 43 H 4.949662 5.364072 7.153252 5.830696 3.498206 44 H 6.419489 4.448443 4.798525 7.183221 6.978369 45 H 6.339649 6.867041 8.569992 6.883383 4.849157 46 H 4.546923 5.148288 6.111353 4.615943 3.708978 47 H 8.285552 8.718872 10.374728 8.627698 6.868257 48 H 7.027535 7.462811 8.476359 6.967870 6.135381 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620442 6.751668 0.000000 19 C 1.385825 2.786133 7.983543 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090477 6.840309 4.147257 4.709978 22 C 6.648506 7.243155 1.373373 8.011345 8.523835 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880880 7.709710 1.467739 9.232351 9.085538 25 C 4.602855 4.080716 7.279527 5.198142 4.728730 26 C 9.106614 9.076537 2.508201 10.473383 10.449397 27 C 8.053427 7.460776 2.478558 9.350510 8.835492 28 C 10.292959 10.057099 3.777476 11.649484 11.440002 29 C 9.369716 8.619470 3.758539 10.646535 9.979853 30 C 10.414130 9.856158 4.267155 11.731509 11.230773 31 C 11.753717 11.065002 5.695683 13.054162 12.426688 32 H 2.755103 3.856965 4.315350 3.989151 4.830248 33 H 4.123338 4.468701 3.612743 5.446804 5.718626 34 H 2.909168 4.161242 4.713617 4.189130 5.156045 35 H 4.550917 3.809534 4.075187 5.572608 4.968504 36 H 3.362232 2.986496 5.339826 4.149040 3.837181 37 H 4.552826 4.616814 4.323547 5.521909 5.572781 38 H 3.982395 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651538 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347962 4.591126 7.109869 3.980626 5.090038 43 H 7.567309 8.279006 2.219687 8.921908 9.548427 44 H 5.483622 4.605685 7.994918 5.958342 5.140056 45 H 9.245784 9.484206 2.740927 10.618020 10.833708 46 H 7.274583 6.488003 2.666022 8.525466 7.850858 47 H 11.234322 11.094269 4.655302 12.600676 12.476549 48 H 9.697008 8.688892 4.628180 10.915250 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711890 8.835076 0.000000 24 C 7.860189 2.536349 9.745356 0.000000 25 C 2.089819 7.649743 5.229715 8.000260 0.000000 26 C 8.956385 3.029933 11.059105 1.403614 9.169582 27 C 7.983142 3.768194 9.669889 1.403619 7.768522 28 C 10.003411 4.411562 12.148238 2.425141 10.004781 29 C 9.138998 4.951279 10.892417 2.426003 8.732990 30 C 10.088574 5.212550 12.075853 2.799651 9.808879 31 C 11.323914 6.617403 13.335199 4.228206 10.894736 32 H 4.797844 4.233773 4.857107 5.688929 5.924604 33 H 3.247296 3.775272 6.101368 4.631237 3.889945 34 H 2.645779 4.497509 5.139778 5.981688 4.132600 35 H 6.304800 4.871531 5.719364 4.864119 6.452123 36 H 5.961839 5.803185 4.322954 6.375274 6.415485 37 H 6.876181 4.697763 5.948907 5.370409 7.496878 38 H 3.671118 5.579696 5.075997 5.536519 3.129238 39 H 4.554458 7.206529 3.375028 7.309972 4.103387 40 H 4.637616 8.530735 2.164087 9.965433 5.932722 41 H 5.520016 9.390063 2.146722 9.746110 5.204139 42 H 1.080769 6.922511 4.803401 8.247752 3.149717 43 H 7.584388 1.081201 9.807966 2.945853 8.443413 44 H 3.135163 8.478640 5.778292 8.578860 1.081215 45 H 9.135385 2.738638 11.322594 2.164555 9.573072 46 H 7.325090 4.028996 8.748644 2.148144 7.001257 47 H 10.886284 5.076644 13.148503 3.409853 10.947117 48 H 9.441305 5.892840 11.027365 3.411068 8.806454 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134395 8.076453 7.512756 8.386289 33 H 5.731794 4.911069 6.825698 6.150316 7.008197 34 H 7.024733 6.428056 8.244549 7.740922 8.563106 35 H 6.187775 4.660805 7.125644 5.841440 6.979755 36 H 7.661131 6.340337 8.715502 7.574369 8.680345 37 H 6.510395 5.573803 7.606921 6.818068 7.743789 38 H 6.874856 5.163818 7.721989 6.239828 7.448446 39 H 8.704060 6.881571 9.575423 7.946319 9.241484 40 H 11.149969 10.190624 12.375468 11.514694 12.545632 41 H 11.133064 9.363933 12.047894 10.426388 11.729321 42 H 9.279292 8.531091 10.408250 9.744893 10.622485 43 H 2.927581 4.311144 4.259460 5.312239 5.292634 44 H 9.750856 8.196765 10.477768 9.042743 10.155900 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323064 3.301017 0.000000 34 H 9.926051 2.578045 1.778475 0.000000 35 H 8.219012 3.061664 4.289493 4.727678 0.000000 36 H 9.955255 2.501203 4.743092 4.520061 1.775665 37 H 9.049653 2.483879 4.905980 4.855764 1.774301 38 H 8.613630 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310302 4.507691 4.621308 3.490966 40 H 13.895278 4.521077 6.125993 4.662535 6.452679 41 H 12.859435 5.808500 6.569963 6.159498 5.525944 42 H 11.905649 4.726895 3.641063 2.544244 6.711925 43 H 6.626659 5.172336 4.590751 5.263000 5.934249 44 H 11.147431 6.857701 4.779904 5.184215 7.047454 45 H 4.583085 6.842662 5.943476 7.047651 6.647610 46 H 4.597651 5.563019 4.412878 5.915800 3.817478 47 H 2.673696 8.957246 7.720616 9.090492 8.141761 48 H 2.673387 8.041582 6.636968 8.267079 6.066390 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983404 4.821882 0.000000 39 H 3.133832 4.672217 2.394668 0.000000 40 H 4.961202 6.180782 6.006826 4.954205 0.000000 41 H 4.505163 6.274353 4.731615 2.501101 4.303187 42 H 6.195798 7.016085 4.496713 5.224890 4.234244 43 H 6.849198 5.674908 6.556672 8.261230 9.376034 44 H 7.091666 8.242645 3.647985 4.460057 6.724188 45 H 7.970139 6.712354 7.409574 9.223228 11.207135 46 H 5.513665 4.974419 4.242866 5.854033 9.416257 47 H 9.700411 8.515548 8.757527 10.637818 13.290356 48 H 7.821867 7.237641 6.324740 7.910418 11.839941 41 42 43 44 45 41 H 0.000000 42 H 5.989796 0.000000 43 H 10.432956 7.587129 0.000000 44 H 5.409293 4.166864 9.274832 0.000000 45 H 11.589694 9.337797 2.281260 10.236709 0.000000 46 H 8.334647 7.935666 4.777574 7.400984 4.298872 47 H 13.105052 11.246536 4.716191 11.429263 2.459457 48 H 10.351874 10.136289 6.332079 8.995883 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1770348645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1227759765 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3059 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2812 2471. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001249 -0.000001737 -0.000001389 2 9 0.000000832 -0.000001199 0.000000993 3 9 -0.000000687 0.000000882 0.000002681 4 8 -0.000000550 0.000000778 0.000000581 5 7 0.000000416 -0.000000532 0.000002255 6 7 0.000000159 -0.000000160 -0.000001370 7 7 -0.000000240 0.000000171 0.000002736 8 7 0.000000255 -0.000000406 0.000004005 9 7 -0.000000813 0.000001233 -0.000003394 10 6 -0.000000048 0.000000048 0.000000579 11 6 0.000000180 -0.000000222 -0.000000593 12 6 0.000000491 -0.000000705 0.000001200 13 6 -0.000000219 0.000000250 0.000001151 14 6 -0.000000385 0.000000556 -0.000001256 15 6 0.000000442 -0.000000620 -0.000001142 16 6 0.000000265 -0.000000371 0.000001378 17 6 -0.000000815 0.000001113 0.000001488 18 6 0.000000554 -0.000000697 -0.000001830 19 6 0.000000095 -0.000000174 0.000001857 20 6 -0.000000989 0.000001337 0.000002003 21 6 0.000000626 -0.000000959 0.000003191 22 6 0.000001158 -0.000001555 -0.000001973 23 6 -0.000000510 0.000000687 0.000002182 24 6 0.000000192 -0.000000304 -0.000002201 25 6 -0.000000191 0.000000192 0.000003716 26 6 0.000000581 -0.000000767 -0.000002813 27 6 -0.000000368 0.000000580 -0.000001892 28 6 0.000000325 -0.000000390 -0.000003093 29 6 -0.000000706 0.000000973 -0.000002218 30 6 -0.000000317 0.000000489 -0.000002800 31 6 -0.000000549 0.000000906 -0.000003153 32 1 0.000000534 -0.000000732 -0.000000580 33 1 0.000000553 -0.000000811 0.000000882 34 1 0.000000940 -0.000001351 0.000001110 35 1 -0.000000735 0.000001073 -0.000001320 36 1 -0.000000585 0.000000837 -0.000000892 37 1 -0.000000218 0.000000354 -0.000002083 38 1 -0.000000601 0.000000809 0.000001288 39 1 -0.000001170 0.000001611 0.000001338 40 1 0.000000451 -0.000000683 0.000002000 41 1 -0.000001461 0.000002001 0.000002278 42 1 0.000001015 -0.000001526 0.000003119 43 1 0.000001535 -0.000002111 -0.000002209 44 1 -0.000000588 0.000000718 0.000004239 45 1 0.000001075 -0.000001437 -0.000003038 46 1 -0.000000633 0.000000942 -0.000001439 47 1 0.000000587 -0.000000745 -0.000003581 48 1 -0.000001136 0.000001653 -0.000001992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004239 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000014 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 76 DE= 2.36D-11 DEPred=-1.83D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00243 0.00331 0.00359 0.00630 Eigenvalues --- 0.00681 0.01021 0.01236 0.01477 0.01539 Eigenvalues --- 0.01820 0.01908 0.01922 0.02049 0.02062 Eigenvalues --- 0.02123 0.02130 0.02163 0.02172 0.02177 Eigenvalues --- 0.02183 0.02197 0.02207 0.02222 0.02225 Eigenvalues --- 0.02245 0.02256 0.02268 0.02273 0.02439 Eigenvalues --- 0.02484 0.02511 0.02773 0.03268 0.04060 Eigenvalues --- 0.04903 0.05114 0.05425 0.05617 0.05657 Eigenvalues --- 0.05681 0.05949 0.06274 0.06699 0.06948 Eigenvalues --- 0.07888 0.08509 0.08758 0.09197 0.12568 Eigenvalues --- 0.13927 0.14901 0.15629 0.15966 0.15997 Eigenvalues --- 0.16000 0.16005 0.16006 0.16010 0.16026 Eigenvalues --- 0.16072 0.16118 0.16224 0.16335 0.17319 Eigenvalues --- 0.17926 0.20256 0.20827 0.21865 0.22022 Eigenvalues --- 0.22535 0.22767 0.23097 0.23935 0.24224 Eigenvalues --- 0.24494 0.24752 0.24963 0.25006 0.25246 Eigenvalues --- 0.25378 0.25841 0.26030 0.26435 0.27480 Eigenvalues --- 0.28099 0.28727 0.30755 0.32033 0.32137 Eigenvalues --- 0.33045 0.33690 0.34268 0.34448 0.34453 Eigenvalues --- 0.34587 0.34700 0.34894 0.35234 0.35340 Eigenvalues --- 0.35368 0.35384 0.35467 0.35551 0.35565 Eigenvalues --- 0.35735 0.35937 0.35981 0.36222 0.36387 Eigenvalues --- 0.37595 0.41006 0.41993 0.42346 0.42815 Eigenvalues --- 0.43369 0.44660 0.45113 0.45672 0.45952 Eigenvalues --- 0.46545 0.46634 0.47170 0.47438 0.47749 Eigenvalues --- 0.48810 0.49447 0.49720 0.50077 0.52367 Eigenvalues --- 0.53217 0.53894 0.55380 0.56549 0.61263 Eigenvalues --- 0.63233 0.67021 1.26310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.86738889D-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= 1.42952575D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 -0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 -0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 -0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 -0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 -0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 -0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 -0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 -0.00000 -0.00000 3.12621 D5 -2.85312 -0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 0.00000 0.00000 0.00000 0.00000 3.00616 D9 0.01312 0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01163 0.00000 0.00000 0.00000 0.00000 -1.01163 D11 1.06832 -0.00000 0.00000 0.00000 0.00000 1.06832 D12 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D13 1.94719 0.00000 0.00000 0.00000 0.00000 1.94720 D14 -2.25604 -0.00000 0.00000 0.00000 0.00000 -2.25603 D15 -0.18820 0.00000 0.00000 0.00000 0.00000 -0.18820 D16 -0.02038 -0.00000 0.00000 0.00000 0.00000 -0.02038 D17 3.12989 -0.00000 0.00000 -0.00000 -0.00000 3.12989 D18 -2.99384 0.00000 0.00000 -0.00000 -0.00000 -2.99385 D19 0.15642 0.00000 0.00000 -0.00000 -0.00000 0.15642 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12690 0.00000 0.00000 0.00000 0.00000 3.12690 D22 0.00092 0.00000 0.00000 -0.00000 -0.00000 0.00091 D23 -3.12778 0.00000 0.00000 0.00000 0.00000 -3.12778 D24 -0.00200 -0.00000 0.00000 0.00000 0.00000 -0.00200 D25 3.13252 0.00000 0.00000 0.00000 0.00000 3.13252 D26 0.01768 0.00000 0.00000 -0.00000 -0.00000 0.01768 D27 -3.13304 -0.00000 0.00000 0.00000 0.00000 -3.13304 D28 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D30 -0.93661 0.00000 0.00000 0.00000 0.00000 -0.93661 D31 1.22119 -0.00000 0.00000 0.00000 0.00000 1.22120 D32 -3.01189 0.00000 0.00000 0.00000 0.00000 -3.01189 D33 -3.00727 0.00000 0.00000 0.00000 0.00000 -3.00727 D34 -0.84946 0.00000 0.00000 0.00000 0.00000 -0.84946 D35 1.20064 0.00000 0.00000 0.00000 0.00000 1.20064 D36 1.16884 0.00000 0.00000 0.00000 0.00000 1.16884 D37 -2.95654 -0.00000 0.00000 0.00000 0.00000 -2.95654 D38 -0.90644 0.00000 0.00000 0.00000 0.00000 -0.90643 D39 1.23629 -0.00000 0.00000 -0.00000 -0.00000 1.23629 D40 -0.84481 0.00000 0.00000 -0.00000 -0.00000 -0.84481 D41 -2.95508 0.00000 0.00000 -0.00000 -0.00000 -2.95509 D42 -2.98970 -0.00000 0.00000 -0.00000 -0.00000 -2.98970 D43 1.21239 0.00000 0.00000 -0.00000 -0.00000 1.21239 D44 -0.89788 -0.00000 0.00000 -0.00000 -0.00000 -0.89788 D45 -0.88608 -0.00000 0.00000 -0.00000 -0.00000 -0.88608 D46 -2.96718 -0.00000 0.00000 -0.00000 -0.00000 -2.96718 D47 1.20573 -0.00000 0.00000 -0.00000 -0.00000 1.20573 D48 -3.05714 -0.00000 0.00000 -0.00000 -0.00000 -3.05714 D49 0.07309 0.00000 0.00000 -0.00000 -0.00000 0.07309 D50 1.15562 0.00000 0.00000 -0.00000 -0.00000 1.15562 D51 -1.99734 0.00000 0.00000 -0.00000 -0.00000 -1.99734 D52 -0.95590 -0.00000 0.00000 0.00000 0.00000 -0.95590 D53 2.17433 -0.00000 0.00000 0.00000 0.00000 2.17433 D54 1.11578 0.00000 0.00000 0.00000 0.00000 1.11578 D55 -0.98279 0.00000 0.00000 0.00000 0.00000 -0.98278 D56 -3.07506 0.00000 0.00000 0.00000 0.00000 -3.07506 D57 -1.05358 -0.00000 0.00000 0.00000 0.00000 -1.05358 D58 3.13104 -0.00000 0.00000 0.00000 0.00000 3.13104 D59 1.03877 -0.00000 0.00000 0.00000 0.00000 1.03877 D60 -3.12177 0.00000 0.00000 0.00000 0.00000 -3.12177 D61 1.06285 0.00000 0.00000 0.00000 0.00000 1.06285 D62 -1.02942 0.00000 0.00000 0.00000 0.00000 -1.02942 D63 1.87914 0.00000 0.00000 0.00001 0.00001 1.87915 D64 -1.25135 0.00000 0.00000 0.00001 0.00001 -1.25134 D65 -2.23767 0.00000 0.00000 0.00001 0.00001 -2.23766 D66 0.91503 0.00000 0.00000 0.00001 0.00001 0.91503 D67 -0.15531 0.00000 0.00000 0.00001 0.00001 -0.15531 D68 2.99738 0.00000 0.00000 0.00001 0.00001 2.99739 D69 -0.00735 0.00000 0.00000 -0.00000 -0.00000 -0.00735 D70 3.12620 0.00000 0.00000 -0.00000 -0.00000 3.12620 D71 -3.13802 -0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D73 -3.12841 -0.00000 0.00000 -0.00000 -0.00000 -3.12841 D74 0.01975 -0.00000 0.00000 -0.00000 -0.00000 0.01975 D75 0.00249 -0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13253 0.00000 0.00000 -0.00000 -0.00000 -3.13253 D77 3.13663 0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D80 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13572 -0.00000 0.00000 0.00000 0.00000 3.13572 D84 -0.00595 -0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.381357D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632916 2.627161 2 9 0 -3.562642 -1.018304 1.751372 3 9 0 -6.953616 -0.906258 -1.480887 4 8 0 -0.769909 0.275709 -1.203491 5 7 0 -2.138939 1.986193 0.764076 6 7 0 1.556364 -1.068368 0.257618 7 7 0 -1.855379 2.696717 -0.349257 8 7 0 -3.726552 3.486157 0.631545 9 7 0 8.613721 0.927765 -1.745958 10 6 0 -1.497855 -0.216110 -0.101700 11 6 0 -0.873060 -1.582478 0.305146 12 6 0 -1.381967 0.793746 1.068178 13 6 0 -2.971752 -0.418650 -0.466330 14 6 0 -0.802272 -2.536190 -0.888773 15 6 0 0.489348 -1.405873 0.914315 16 6 0 -3.934341 -0.803531 0.467700 17 6 0 -3.417782 -0.208113 -1.772174 18 6 0 2.655957 -0.964149 1.077937 19 6 0 -5.274487 -0.974051 0.158763 20 6 0 -4.752332 -0.368044 -2.134222 21 6 0 -3.261082 2.458889 1.325335 22 6 0 2.411910 -1.233581 2.402324 23 6 0 -5.660339 -0.748622 -1.156071 24 6 0 3.943101 -0.572113 0.491571 25 6 0 -2.836259 3.584667 -0.383318 26 6 0 5.139616 -0.645048 1.221753 27 6 0 3.982975 -0.109280 -0.832945 28 6 0 6.342533 -0.258834 0.652480 29 6 0 5.180508 0.278093 -1.414069 30 6 0 6.367936 0.206274 -0.671329 31 6 0 7.605671 0.603745 -1.263611 32 1 0 -1.531021 -2.008843 1.069247 33 1 0 -0.331477 1.063785 1.198734 34 1 0 -1.765592 0.383497 2.000914 35 1 0 -0.133809 -2.135202 -1.652080 36 1 0 -1.794022 -2.674818 -1.327277 37 1 0 -0.424454 -3.511207 -0.570286 38 1 0 -0.985479 1.225352 -1.277955 39 1 0 -2.686376 0.083319 -2.517773 40 1 0 -5.988713 -1.269657 0.918530 41 1 0 -5.088773 -0.202655 -3.151978 42 1 0 -3.687195 2.036021 2.224041 43 1 0 3.095209 -1.209221 3.239883 44 1 0 -2.900719 4.328101 -1.165735 45 1 0 5.137247 -1.017455 2.241138 46 1 0 3.057527 -0.055949 -1.396248 47 1 0 7.264162 -0.319589 1.222244 48 1 0 5.204169 0.637898 -2.437758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545657 4.266737 6.301764 0.000000 5 N 4.998354 3.468240 6.048740 2.944710 0.000000 6 N 2.562172 5.332732 8.687257 3.058255 4.821006 7 N 5.869806 4.596604 6.344607 2.787336 1.350837 8 N 7.094579 4.644464 5.845479 4.734562 2.188144 9 N 9.345230 12.817267 15.677241 9.421888 11.092350 10 C 3.815788 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395722 3.814246 12 C 3.593748 2.916440 6.358539 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826791 14 C 3.952738 4.110229 6.391112 2.829641 4.997052 15 C 1.749184 4.155659 7.834815 2.983043 4.293783 16 C 5.235003 1.353551 3.594936 3.737816 3.330746 17 C 6.233253 3.618393 3.615851 2.751129 3.589287 18 C 2.536736 6.255192 9.944588 4.298688 5.638622 19 C 6.554718 2.338541 2.347876 4.869175 4.354436 20 C 7.394373 4.115342 2.358425 4.140094 4.557673 21 C 5.884004 3.516151 5.730088 4.167395 1.340768 22 C 1.712529 6.013764 10.143941 5.040221 5.810424 23 C 7.505944 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623803 11.078840 5.079813 6.603817 25 C 7.016585 5.125610 6.190775 3.986438 2.087555 26 C 4.702765 8.726346 12.394303 6.453842 7.753080 27 C 4.966843 8.027538 10.984718 4.782827 6.664782 28 C 6.077139 9.994842 13.481765 7.370020 8.774279 29 C 6.285550 9.388468 12.191969 5.954142 7.825357 30 C 6.759511 10.294923 13.392418 7.157991 8.808826 31 C 8.184058 11.681284 14.638994 8.382217 10.048885 32 H 2.797431 2.360921 6.092899 3.311163 4.052530 33 H 3.241595 3.883418 7.410409 2.565924 2.075255 34 H 3.293328 2.292751 6.379812 3.357263 2.058590 35 H 4.400725 4.958613 6.931765 2.533446 5.181144 36 H 4.822402 3.917925 5.456447 3.125658 5.120327 37 H 3.893448 4.631726 7.088364 3.854999 5.911124 38 H 5.145167 4.566463 6.340632 0.976646 2.465611 39 H 6.426974 4.495221 4.501525 2.331780 3.832903 40 H 6.972899 2.577328 2.611570 5.841835 5.044321 41 H 8.347080 5.199730 2.601008 4.762144 5.369176 42 H 5.780787 3.093191 5.749175 4.832932 2.128633 43 H 2.449400 6.824888 11.106590 6.073526 6.613364 44 H 7.958274 6.126313 6.627505 4.578609 3.128740 45 H 4.435313 8.713664 12.651276 6.959327 8.009150 46 H 4.893346 7.393259 10.047546 3.846612 5.986702 47 H 6.780769 10.862222 14.484347 8.413374 9.692515 48 H 7.109452 9.856408 12.292752 6.110990 8.123476 6 7 8 9 10 6 N 0.000000 7 N 5.117045 0.000000 8 N 6.985179 2.255322 0.000000 9 N 7.602970 10.708970 12.824985 0.000000 10 C 3.191191 2.945110 4.383096 10.308055 0.000000 11 C 2.483680 4.438998 5.825806 10.025336 1.556551 12 C 3.571872 2.419616 3.596777 10.385139 1.549792 13 C 4.631422 3.311421 4.125842 11.733434 1.531781 14 C 3.005308 5.365019 6.865234 10.069492 2.546780 15 C 1.297568 4.891381 6.464188 8.861623 2.529189 16 C 5.501102 4.152258 4.297842 12.858909 2.570165 17 C 5.440792 3.592191 4.418239 12.085031 2.544930 18 C 1.375824 5.982557 7.793646 6.859204 4.382380 19 C 6.832218 5.042115 4.744796 14.146633 3.860735 20 C 6.783141 4.579432 4.853510 13.434331 3.840033 21 C 6.065422 2.199277 1.324118 12.360750 3.507281 22 C 2.314956 6.420919 7.943066 7.768020 4.753066 23 C 7.360812 5.196059 4.986828 14.384264 4.326840 24 C 2.448983 6.709293 8.678291 5.391741 5.484770 25 C 6.430915 1.323533 1.353615 11.832919 4.039374 26 C 3.734763 7.909831 9.799191 4.832231 6.781705 27 C 2.828006 6.495688 8.631843 4.832480 5.530428 28 C 4.870182 8.771803 10.742992 3.509818 7.876693 29 C 4.212115 7.515802 9.685656 3.509869 6.824007 30 C 5.063484 8.598194 10.693634 2.592090 7.897692 31 C 6.457880 9.732833 11.845640 1.163535 9.213923 32 H 3.327939 4.925409 5.933546 10.929997 2.141520 33 H 2.999286 2.717539 4.209053 9.418401 2.165571 34 H 4.022734 3.298841 3.917530 11.048322 2.202771 35 H 2.764375 5.292315 7.051413 9.268758 2.819080 36 H 4.039512 5.460190 6.747538 11.021570 2.763150 37 H 3.252158 6.374537 7.830157 10.137816 3.497059 38 H 3.752345 1.945282 4.033722 9.615208 1.929746 39 H 5.199040 3.496122 4.751787 11.357860 2.709178 40 H 7.576642 5.867185 5.274230 15.005307 4.724261 41 H 7.518819 5.168795 5.456925 13.820748 4.711589 42 H 6.403043 3.227062 2.154179 12.973113 3.908245 43 H 3.358837 7.255798 8.682536 7.738172 5.766166 44 H 7.142366 2.102567 2.149672 12.020036 4.873403 45 H 4.093857 8.330789 10.071755 5.636195 7.082063 46 H 2.452295 5.728003 7.917209 5.653431 4.738461 47 H 5.836962 9.733126 11.645961 3.491050 8.862080 48 H 4.845913 7.644461 9.863619 3.491083 7.148679 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827791 4.486793 17 C 3.560863 3.635363 1.395886 3.611264 4.890553 18 C 3.665174 4.403990 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851631 5.829162 20 C 4.740688 4.792127 2.440265 4.674931 6.151901 21 C 4.803757 2.523866 3.402059 5.991563 5.401023 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074299 5.062672 2.795197 5.183403 6.522050 24 C 4.924530 5.527604 6.982573 5.318036 3.578027 25 C 5.570235 3.465695 4.006469 6.469735 6.135878 26 C 6.153959 6.680177 8.288255 6.583067 4.722114 27 C 5.200639 5.763015 6.971252 5.365780 4.115763 28 C 7.344212 7.806961 9.382600 7.655720 5.970262 29 C 6.562249 7.035164 8.236687 6.632479 5.501281 30 C 7.522310 7.964421 9.362816 7.679861 6.298498 31 C 8.895473 9.287141 10.656586 8.982939 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617987 34 H 2.745414 1.088793 2.861041 4.219342 3.076897 35 H 2.163962 4.187654 3.522283 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786057 3.728874 39 H 3.745913 3.881396 2.131157 3.614597 4.907356 40 H 5.161783 5.049963 3.426966 5.636454 6.479494 41 H 5.623864 5.704642 3.426534 5.379737 7.006989 42 H 4.969411 2.862401 3.711517 6.238389 5.568260 43 H 4.949662 5.364073 7.153253 5.830694 3.498206 44 H 6.419489 4.448443 4.798527 7.183222 6.978368 45 H 6.339645 6.867054 8.569995 6.883369 4.849153 46 H 4.546927 5.148251 6.111343 4.615969 3.708981 47 H 8.285549 8.718876 10.374730 8.627691 6.868255 48 H 7.027539 7.462779 8.476350 6.967892 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620440 6.751668 0.000000 19 C 1.385825 2.786133 7.983541 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439797 4.090479 6.840303 4.147261 4.709980 22 C 6.648505 7.243157 1.373373 8.011344 8.523836 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880877 7.709710 1.467739 9.232348 9.085538 25 C 4.602858 4.080719 7.279522 5.198146 4.728734 26 C 9.106614 9.076539 2.508201 10.473383 10.449399 27 C 8.053420 7.460772 2.478558 9.350504 8.835490 28 C 10.292958 10.057100 3.777476 11.649483 11.440003 29 C 9.369709 8.619467 3.758539 10.646529 9.979851 30 C 10.414125 9.856157 4.267154 11.731506 11.230773 31 C 11.753712 11.065001 5.695683 13.054159 12.426688 32 H 2.755101 3.856964 4.315350 3.989150 4.830247 33 H 4.123337 4.468701 3.612737 5.446804 5.718627 34 H 2.909167 4.161241 4.713612 4.189130 5.156044 35 H 4.550919 3.809537 4.075188 5.572611 4.968507 36 H 3.362235 2.986497 5.339827 4.149044 3.837183 37 H 4.552827 4.616814 4.323549 5.521910 5.572782 38 H 3.982395 2.866212 4.858415 5.029625 4.178671 39 H 3.355141 1.084345 6.524327 3.870426 2.149189 40 H 2.154289 3.869942 8.651535 1.083857 3.414797 41 H 3.846536 2.167049 8.857364 3.404489 1.084607 42 H 3.347965 4.591128 7.109863 3.980629 5.090040 43 H 7.567308 8.279008 2.219687 8.921907 9.548428 44 H 5.483625 4.605688 7.994913 5.958347 5.140060 45 H 9.245786 9.484209 2.740926 10.618021 10.833711 46 H 7.274573 6.487997 2.666023 8.525458 7.850855 47 H 11.234323 11.094272 4.655301 12.600676 12.476552 48 H 9.696998 8.688887 4.628180 10.915243 10.011791 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711893 8.835076 0.000000 24 C 7.860177 2.536349 9.745355 0.000000 25 C 2.089819 7.649744 5.229719 8.000248 0.000000 26 C 8.956388 3.029934 11.059105 1.403614 9.169587 27 C 7.983109 3.768192 9.669886 1.403619 7.768486 28 C 10.003408 4.411563 12.148238 2.425141 10.004779 29 C 9.138963 4.951277 10.892414 2.426002 8.732951 30 C 10.088554 5.212549 12.075852 2.799651 9.808858 31 C 11.323891 6.617402 13.335197 4.228206 10.894710 32 H 4.797845 4.233772 4.857105 5.688929 5.924605 33 H 3.247296 3.775273 6.101368 4.631226 3.889944 34 H 2.645780 4.497509 5.139777 5.981679 4.132600 35 H 6.304801 4.871530 5.719368 4.864122 6.452123 36 H 5.961842 5.803184 4.322957 6.375277 6.415486 37 H 6.876182 4.697761 5.948909 5.370415 7.496879 38 H 3.671117 5.579700 5.075998 5.536515 3.129238 39 H 4.554459 7.206532 3.375028 7.309973 4.103389 40 H 4.637620 8.530733 2.164087 9.965429 5.932726 41 H 5.520019 9.390065 2.146722 9.746112 5.204143 42 H 1.080769 6.922511 4.803404 8.247741 3.149717 43 H 7.584389 1.081201 9.807965 2.945852 8.443415 44 H 3.135163 8.478643 5.778297 8.578848 1.081215 45 H 9.135403 2.738641 11.322595 2.164555 9.573092 46 H 7.325042 4.028993 8.748639 2.148144 7.001202 47 H 10.886290 5.076644 13.148505 3.409853 10.947125 48 H 9.441257 5.892838 11.027361 3.411068 8.806398 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810330 6.134397 8.076452 7.512759 8.386290 33 H 5.731797 4.911038 6.825696 6.150286 7.008180 34 H 7.024735 6.428034 8.244547 7.740899 8.563093 35 H 6.187769 4.660822 7.125641 5.841456 6.979761 36 H 7.661126 6.340351 8.715500 7.574383 8.680352 37 H 6.510388 5.573826 7.606918 6.818091 7.743800 38 H 6.874861 5.163798 7.721991 6.239809 7.448437 39 H 8.704063 6.881569 9.575425 7.946317 9.241484 40 H 11.149968 10.190618 12.375466 11.514688 12.545628 41 H 11.133066 9.363933 12.047897 10.426388 11.729323 42 H 9.279294 8.531060 10.408247 9.744860 10.622466 43 H 2.927583 4.311140 4.259460 5.312235 5.292631 44 H 9.750861 8.196728 10.477767 9.042702 10.155878 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323046 3.301017 0.000000 34 H 9.926037 2.578045 1.778475 0.000000 35 H 8.219020 3.061664 4.289491 4.727677 0.000000 36 H 9.955262 2.501204 4.743092 4.520062 1.775665 37 H 9.049665 2.483879 4.905979 4.855764 1.774301 38 H 8.613620 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310301 4.507692 4.621308 3.490968 40 H 13.895274 4.521076 6.125992 4.662534 6.452681 41 H 12.859437 5.808498 6.569964 6.159497 5.525947 42 H 11.905626 4.726897 3.641063 2.544244 6.711927 43 H 6.626656 5.172335 4.590754 5.263001 5.934248 44 H 11.147405 6.857702 4.779904 5.184215 7.047454 45 H 4.583086 6.842658 5.943493 7.047663 6.647596 46 H 4.597651 5.563023 4.412832 5.915767 3.817509 47 H 2.673696 8.957244 7.720622 9.090495 8.141754 48 H 2.673387 8.041585 6.636928 8.267049 6.066414 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133831 4.672217 2.394669 0.000000 40 H 4.961205 6.180784 6.006827 4.954205 0.000000 41 H 4.505164 6.274354 4.731616 2.501101 4.303187 42 H 6.195802 7.016087 4.496713 5.224890 4.234248 43 H 6.849197 5.674906 6.556677 8.261233 9.376031 44 H 7.091668 8.242646 3.647984 4.460059 6.724193 45 H 7.970126 6.712334 7.409586 9.223232 11.207135 46 H 5.513688 4.974457 4.242832 5.854028 9.416249 47 H 9.700404 8.515539 8.757534 10.637822 13.290355 48 H 7.821887 7.237674 6.324712 7.910414 11.839934 41 42 43 44 45 41 H 0.000000 42 H 5.989797 0.000000 43 H 10.432958 7.587129 0.000000 44 H 5.409297 4.166864 9.274835 0.000000 45 H 11.589697 9.337814 2.281268 10.236730 0.000000 46 H 8.334646 7.935622 4.777568 7.400928 4.298872 47 H 13.105055 11.246542 4.716193 11.429272 2.459457 48 H 10.351873 10.136244 6.332074 8.995823 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772166439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1229577609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2406 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001278 -0.000001735 -0.000001329 2 9 0.000000856 -0.000001214 0.000001081 3 9 -0.000000601 0.000000891 0.000002704 4 8 -0.000000538 0.000000735 0.000000662 5 7 0.000000327 -0.000000546 0.000002395 6 7 0.000000089 -0.000000181 -0.000001412 7 7 -0.000000112 0.000000214 0.000002592 8 7 0.000000288 -0.000000626 0.000004167 9 7 -0.000000871 0.000001206 -0.000003372 10 6 -0.000000018 0.000000072 0.000000479 11 6 0.000000134 -0.000000256 -0.000000613 12 6 0.000000504 -0.000000758 0.000001209 13 6 -0.000000216 0.000000254 0.000001193 14 6 -0.000000378 0.000000569 -0.000001291 15 6 0.000000517 -0.000000580 -0.000001192 16 6 0.000000177 -0.000000348 0.000001227 17 6 -0.000000818 0.000001113 0.000001490 18 6 0.000000464 -0.000000705 -0.000001873 19 6 0.000000172 -0.000000178 0.000001910 20 6 -0.000000944 0.000001350 0.000002012 21 6 0.000000470 -0.000000802 0.000003151 22 6 0.000001141 -0.000001570 -0.000001885 23 6 -0.000000643 0.000000665 0.000002162 24 6 0.000000294 -0.000000293 -0.000002150 25 6 -0.000000221 0.000000252 0.000003704 26 6 0.000000593 -0.000000754 -0.000002768 27 6 -0.000000380 0.000000576 -0.000001984 28 6 0.000000304 -0.000000397 -0.000003010 29 6 -0.000000727 0.000000959 -0.000002264 30 6 -0.000000376 0.000000478 -0.000002801 31 6 -0.000000405 0.000000952 -0.000003207 32 1 0.000000543 -0.000000740 -0.000000584 33 1 0.000000573 -0.000000809 0.000000882 34 1 0.000000948 -0.000001335 0.000001111 35 1 -0.000000743 0.000001064 -0.000001309 36 1 -0.000000572 0.000000843 -0.000000879 37 1 -0.000000222 0.000000365 -0.000002074 38 1 -0.000000622 0.000000817 0.000001287 39 1 -0.000001177 0.000001615 0.000001337 40 1 0.000000441 -0.000000685 0.000001983 41 1 -0.000001470 0.000002005 0.000002266 42 1 0.000001075 -0.000001505 0.000003044 43 1 0.000001528 -0.000002121 -0.000002202 44 1 -0.000000572 0.000000716 0.000004227 45 1 0.000001074 -0.000001396 -0.000003059 46 1 -0.000000639 0.000000915 -0.000001433 47 1 0.000000601 -0.000000720 -0.000003575 48 1 -0.000001125 0.000001630 -0.000002008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004227 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000035 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 77 DE= -4.68D-11 DEPred=-2.38D-12 R= 1.97D+01 Trust test= 1.97D+01 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00105 0.00221 0.00353 0.00376 0.00643 Eigenvalues --- 0.00678 0.01025 0.01255 0.01471 0.01540 Eigenvalues --- 0.01822 0.01911 0.01924 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02165 0.02172 0.02179 Eigenvalues --- 0.02184 0.02197 0.02206 0.02222 0.02228 Eigenvalues --- 0.02245 0.02256 0.02269 0.02274 0.02438 Eigenvalues --- 0.02485 0.02511 0.02774 0.03258 0.04069 Eigenvalues --- 0.04903 0.05145 0.05442 0.05625 0.05658 Eigenvalues --- 0.05681 0.05948 0.06276 0.06706 0.06933 Eigenvalues --- 0.07889 0.08530 0.08772 0.09208 0.12642 Eigenvalues --- 0.14395 0.14909 0.15673 0.15971 0.15999 Eigenvalues --- 0.16000 0.16006 0.16006 0.16011 0.16026 Eigenvalues --- 0.16072 0.16121 0.16259 0.16337 0.17314 Eigenvalues --- 0.17956 0.20268 0.20867 0.21901 0.22051 Eigenvalues --- 0.22558 0.22775 0.23204 0.23977 0.24239 Eigenvalues --- 0.24532 0.24752 0.24975 0.25005 0.25252 Eigenvalues --- 0.25395 0.25867 0.26079 0.26495 0.27535 Eigenvalues --- 0.28093 0.28716 0.30770 0.32064 0.32300 Eigenvalues --- 0.33065 0.33739 0.34283 0.34453 0.34465 Eigenvalues --- 0.34589 0.34722 0.34891 0.35309 0.35342 Eigenvalues --- 0.35370 0.35409 0.35471 0.35551 0.35598 Eigenvalues --- 0.35734 0.35938 0.35988 0.36227 0.36423 Eigenvalues --- 0.37665 0.41291 0.42225 0.42355 0.42718 Eigenvalues --- 0.43380 0.44723 0.45140 0.45727 0.46169 Eigenvalues --- 0.46568 0.46895 0.47340 0.47465 0.47777 Eigenvalues --- 0.49235 0.49510 0.49780 0.50265 0.52355 Eigenvalues --- 0.53408 0.53942 0.55692 0.56623 0.61416 Eigenvalues --- 0.63287 0.67234 1.26508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.88742283D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.22120 0.77880 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 0.00000 -0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 -0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 -0.00000 0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 -0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 -0.00000 -0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 0.00000 -0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 -0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 -0.00000 0.00000 -0.00000 1.79110 A8 1.79065 0.00000 -0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 -0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 -0.00000 0.00000 -0.00000 1.91537 A15 1.94105 0.00000 -0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 -0.00000 0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 -0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 0.00000 0.00000 -0.00000 0.00000 1.88357 A21 1.91743 0.00000 -0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 -0.00000 -0.00000 0.00000 -0.00000 1.88252 A24 1.89988 -0.00000 -0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 0.00000 -0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 0.00000 0.00000 -0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 0.00000 2.10622 A29 2.03462 -0.00000 -0.00000 0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 -0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 -0.00000 0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 0.00000 2.04592 A41 2.15533 0.00000 0.00000 -0.00000 0.00000 2.15533 A42 2.13214 0.00000 -0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 -0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 0.00000 -0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 -0.00000 0.00000 -0.00000 2.07478 A47 2.20618 -0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 0.00000 2.06627 A52 2.12226 0.00000 -0.00000 0.00000 -0.00000 2.12226 A53 2.09466 -0.00000 -0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.157911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632909 2.627161 2 9 0 -3.562644 -1.018310 1.751368 3 9 0 -6.953613 -0.906259 -1.480896 4 8 0 -0.769908 0.275718 -1.203485 5 7 0 -2.138945 1.986192 0.764085 6 7 0 1.556366 -1.068366 0.257616 7 7 0 -1.855387 2.696721 -0.349245 8 7 0 -3.726564 3.486152 0.631557 9 7 0 8.613727 0.927747 -1.745966 10 6 0 -1.497855 -0.216106 -0.101698 11 6 0 -0.873058 -1.582474 0.305144 12 6 0 -1.381972 0.793746 1.068184 13 6 0 -2.971752 -0.418647 -0.466330 14 6 0 -0.802269 -2.536182 -0.888778 15 6 0 0.489349 -1.405869 0.914314 16 6 0 -3.934342 -0.803534 0.467697 17 6 0 -3.417779 -0.208106 -1.772175 18 6 0 2.655959 -0.964146 1.077936 19 6 0 -5.274487 -0.974055 0.158756 20 6 0 -4.752329 -0.368038 -2.134226 21 6 0 -3.261091 2.458883 1.325344 22 6 0 2.411910 -1.233575 2.402324 23 6 0 -5.660337 -0.748622 -1.156077 24 6 0 3.943103 -0.572113 0.491569 25 6 0 -2.836269 3.584668 -0.383304 26 6 0 5.139615 -0.645026 1.221759 27 6 0 3.982982 -0.109306 -0.832955 28 6 0 6.342533 -0.258818 0.652485 29 6 0 5.180515 0.278062 -1.414080 30 6 0 6.367940 0.206264 -0.671334 31 6 0 7.605676 0.603730 -1.263617 32 1 0 -1.531019 -2.008843 1.069243 33 1 0 -0.331482 1.063787 1.198742 34 1 0 -1.765596 0.383493 2.000919 35 1 0 -0.133807 -2.135191 -1.652084 36 1 0 -1.794018 -2.674811 -1.327282 37 1 0 -0.424450 -3.511200 -0.570294 38 1 0 -0.985480 1.225361 -1.277947 39 1 0 -2.686373 0.083329 -2.517771 40 1 0 -5.988713 -1.269665 0.918521 41 1 0 -5.088768 -0.202647 -3.151981 42 1 0 -3.687204 2.036010 2.224048 43 1 0 3.095208 -1.209215 3.239883 44 1 0 -2.900730 4.328105 -1.165719 45 1 0 5.137243 -1.017412 2.241152 46 1 0 3.057536 -0.055991 -1.396264 47 1 0 7.264159 -0.319555 1.222255 48 1 0 5.204179 0.637847 -2.437777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545652 4.266736 6.301764 0.000000 5 N 4.998349 3.468239 6.048739 2.944710 0.000000 6 N 2.562172 5.332735 8.687257 3.058256 4.821012 7 N 5.869800 4.596603 6.344605 2.787337 1.350837 8 N 7.094573 4.644462 5.845475 4.734562 2.188144 9 N 9.345231 12.817273 15.677242 9.421891 11.092368 10 C 3.815785 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395721 3.814246 12 C 3.593742 2.916440 6.358539 2.409037 1.444788 13 C 4.998381 2.372116 4.137913 2.423563 2.826790 14 C 3.952741 4.110228 6.391110 2.829641 4.997052 15 C 1.749184 4.155660 7.834815 2.983041 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233251 3.618393 3.615851 2.751130 3.589286 18 C 2.536736 6.255195 9.944588 4.298687 5.638626 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394373 4.115342 2.358425 4.140094 4.557673 21 C 5.883999 3.516149 5.730086 4.167395 1.340768 22 C 1.712529 6.013766 10.143942 5.040217 5.810422 23 C 7.505944 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623807 11.078840 5.079813 6.603825 25 C 7.016579 5.125607 6.190771 3.986439 2.087555 26 C 4.702765 8.726348 12.394303 6.453839 7.753078 27 C 4.966844 8.027546 10.984720 4.782834 6.664806 28 C 6.077139 9.994844 13.481765 7.370018 8.774280 29 C 6.285551 9.388476 12.191970 5.954149 7.825383 30 C 6.759511 10.294929 13.392418 7.157994 8.808840 31 C 8.184059 11.681289 14.638995 8.382220 10.048901 32 H 2.797432 2.360922 6.092900 3.311163 4.052530 33 H 3.241589 3.883418 7.410409 2.565924 2.075255 34 H 3.293324 2.292752 6.379813 3.357263 2.058590 35 H 4.400728 4.958612 6.931762 2.533446 5.181144 36 H 4.822404 3.917923 5.456444 3.125659 5.120326 37 H 3.893453 4.631725 7.088363 3.854999 5.911124 38 H 5.145162 4.566463 6.340631 0.976646 2.465611 39 H 6.426972 4.495221 4.501525 2.331780 3.832903 40 H 6.972900 2.577328 2.611570 5.841835 5.044320 41 H 8.347079 5.199730 2.601008 4.762145 5.369176 42 H 5.780782 3.093189 5.749173 4.832931 2.128633 43 H 2.449400 6.824890 11.106590 6.073522 6.613363 44 H 7.958268 6.126311 6.627500 4.578610 3.128740 45 H 4.435313 8.713663 12.651276 6.959320 8.009137 46 H 4.893347 7.393270 10.047548 3.846625 5.986739 47 H 6.780769 10.862223 14.484346 8.413370 9.692510 48 H 7.109453 9.856418 12.292754 6.111001 8.123511 6 7 8 9 10 6 N 0.000000 7 N 5.117051 0.000000 8 N 6.985185 2.255322 0.000000 9 N 7.602970 10.708989 12.825008 0.000000 10 C 3.191194 2.945110 4.383095 10.308060 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556551 12 C 3.571878 2.419616 3.596777 10.385152 1.549792 13 C 4.631423 3.311420 4.125840 11.733438 1.531781 14 C 3.005305 5.365019 6.865233 10.069486 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501103 4.152256 4.297839 12.858914 2.570165 17 C 5.440792 3.592189 4.418237 12.085032 2.544930 18 C 1.375824 5.982561 7.793651 6.859204 4.382381 19 C 6.832219 5.042114 4.744792 14.146636 3.860735 20 C 6.783141 4.579431 4.853507 13.434331 3.840033 21 C 6.065428 2.199277 1.324117 12.360770 3.507281 22 C 2.314956 6.420917 7.943066 7.768021 4.753065 23 C 7.360813 5.196058 4.986824 14.384265 4.326840 24 C 2.448983 6.709302 8.678301 5.391741 5.484773 25 C 6.430921 1.323533 1.353615 11.832941 4.039373 26 C 3.734764 7.909828 9.799189 4.832231 6.781704 27 C 2.828005 6.495715 8.631872 4.832480 5.530435 28 C 4.870183 8.771805 10.742995 3.509818 7.876693 29 C 4.212113 7.515830 9.685687 3.509869 6.824015 30 C 5.063484 8.598210 10.693652 2.592090 7.897696 31 C 6.457880 9.732851 11.845661 1.163535 9.213927 32 H 3.327939 4.925409 5.933545 10.929996 2.141520 33 H 2.999294 2.717540 4.209053 9.418417 2.165571 34 H 4.022739 3.298841 3.917529 11.048335 2.202771 35 H 2.764373 5.292316 7.051412 9.268751 2.819080 36 H 4.039510 5.460190 6.747536 11.021564 2.763150 37 H 3.252154 6.374538 7.830156 10.137805 3.497059 38 H 3.752349 1.945283 4.033722 9.615217 1.929745 39 H 5.199040 3.496121 4.751785 11.357860 2.709179 40 H 7.576644 5.867183 5.274226 15.005311 4.724261 41 H 7.518819 5.168794 5.456922 13.820747 4.711589 42 H 6.403048 3.227062 2.154179 12.973132 3.908244 43 H 3.358837 7.255795 8.682535 7.738174 5.766165 44 H 7.142372 2.102566 2.149672 12.020060 4.873403 45 H 4.093860 8.330774 10.071740 5.636195 7.082059 46 H 2.452292 5.728044 7.917250 5.653431 4.738473 47 H 5.836963 9.733121 11.645957 3.491050 8.862078 48 H 4.845911 7.644501 9.863662 3.491083 7.148690 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892028 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827790 4.486793 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403994 5.861182 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851629 5.829163 20 C 4.740688 4.792127 2.440265 4.674930 6.151900 21 C 4.803756 2.523866 3.402057 5.991562 5.401024 22 C 3.912916 4.503720 6.154437 4.781117 2.437232 23 C 5.074300 5.062672 2.795197 5.183402 6.522050 24 C 4.924530 5.527611 6.982574 5.318033 3.578027 25 C 5.570235 3.465695 4.006467 6.469734 6.135879 26 C 6.153961 6.680175 8.288255 6.583070 4.722116 27 C 5.200637 5.763034 6.971257 5.365768 4.115762 28 C 7.344213 7.806963 9.382600 7.655721 5.970263 29 C 6.562247 7.035183 8.236692 6.632467 5.501280 30 C 7.522310 7.964432 9.362819 7.679855 6.298498 31 C 8.895473 9.287153 10.656589 8.982933 7.708695 32 H 1.094783 2.806550 2.638640 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187978 2.617989 34 H 2.745415 1.088793 2.861042 4.219342 3.076899 35 H 2.163962 4.187655 3.522281 1.090995 2.739823 36 H 2.169374 4.235438 2.686739 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786057 3.728874 39 H 3.745913 3.881396 2.131157 3.614597 4.907355 40 H 5.161783 5.049963 3.426966 5.636453 6.479495 41 H 5.623864 5.704642 3.426534 5.379736 7.006989 42 H 4.969410 2.862400 3.711516 6.238387 5.568261 43 H 4.949662 5.364072 7.153252 5.830695 3.498206 44 H 6.419489 4.448443 4.798525 7.183221 6.978369 45 H 6.339648 6.867045 8.569992 6.883380 4.849156 46 H 4.546924 5.148280 6.111351 4.615949 3.708979 47 H 8.285551 8.718873 10.374729 8.627696 6.868256 48 H 7.027536 7.462804 8.476357 6.967875 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620442 6.751668 0.000000 19 C 1.385825 2.786133 7.983543 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090477 6.840308 4.147258 4.709978 22 C 6.648506 7.243156 1.373373 8.011345 8.523835 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880880 7.709710 1.467739 9.232350 9.085538 25 C 4.602855 4.080717 7.279526 5.198143 4.728731 26 C 9.106614 9.076538 2.508201 10.473383 10.449398 27 C 8.053425 7.460775 2.478558 9.350509 8.835491 28 C 10.292959 10.057099 3.777476 11.649484 11.440002 29 C 9.369714 8.619470 3.758539 10.646534 9.979852 30 C 10.414129 9.856158 4.267155 11.731509 11.230773 31 C 11.753716 11.065002 5.695683 13.054162 12.426688 32 H 2.755102 3.856964 4.315350 3.989151 4.830248 33 H 4.123338 4.468701 3.612742 5.446804 5.718626 34 H 2.909168 4.161242 4.713616 4.189130 5.156044 35 H 4.550917 3.809534 4.075187 5.572609 4.968505 36 H 3.362233 2.986496 5.339826 4.149041 3.837181 37 H 4.552826 4.616814 4.323547 5.521909 5.572781 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651537 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347963 4.591127 7.109868 3.980627 5.090038 43 H 7.567309 8.279006 2.219687 8.921908 9.548427 44 H 5.483622 4.605685 7.994917 5.958343 5.140057 45 H 9.245784 9.484206 2.740927 10.618021 10.833709 46 H 7.274581 6.488001 2.666022 8.525464 7.850858 47 H 11.234322 11.094270 4.655302 12.600676 12.476550 48 H 9.697006 8.688891 4.628180 10.915249 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711891 8.835076 0.000000 24 C 7.860187 2.536349 9.745356 0.000000 25 C 2.089819 7.649743 5.229716 8.000258 0.000000 26 C 8.956386 3.029934 11.059105 1.403614 9.169584 27 C 7.983135 3.768193 9.669888 1.403619 7.768514 28 C 10.003411 4.411562 12.148238 2.425141 10.004781 29 C 9.138990 4.951279 10.892416 2.426003 8.732982 30 C 10.088570 5.212550 12.075853 2.799651 9.808875 31 C 11.323910 6.617403 13.335199 4.228206 10.894731 32 H 4.797844 4.233773 4.857106 5.688929 5.924604 33 H 3.247296 3.775272 6.101368 4.631235 3.889945 34 H 2.645779 4.497509 5.139778 5.981686 4.132600 35 H 6.304800 4.871531 5.719365 4.864120 6.452123 36 H 5.961840 5.803185 4.322955 6.375274 6.415485 37 H 6.876181 4.697762 5.948908 5.370410 7.496878 38 H 3.671117 5.579697 5.075997 5.536519 3.129238 39 H 4.554458 7.206529 3.375028 7.309972 4.103387 40 H 4.637617 8.530735 2.164087 9.965432 5.932722 41 H 5.520017 9.390064 2.146722 9.746111 5.204140 42 H 1.080769 6.922511 4.803402 8.247750 3.149717 43 H 7.584388 1.081201 9.807965 2.945853 8.443413 44 H 3.135163 8.478641 5.778293 8.578858 1.081215 45 H 9.135389 2.738638 11.322594 2.164555 9.573077 46 H 7.325080 4.028995 8.748643 2.148144 7.001245 47 H 10.886286 5.076644 13.148504 3.409853 10.947119 48 H 9.441295 5.892840 11.027364 3.411068 8.806442 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134395 8.076453 7.512757 8.386289 33 H 5.731795 4.911063 6.825698 6.150310 7.008193 34 H 7.024734 6.428051 8.244549 7.740917 8.563104 35 H 6.187774 4.660808 7.125643 5.841443 6.979756 36 H 7.661130 6.340340 8.715501 7.574372 8.680347 37 H 6.510393 5.573808 7.606920 6.818073 7.743791 38 H 6.874858 5.163814 7.721990 6.239824 7.448444 39 H 8.704061 6.881570 9.575423 7.946319 9.241484 40 H 11.149969 10.190623 12.375468 11.514692 12.545631 41 H 11.133065 9.363933 12.047895 10.426388 11.729321 42 H 9.279293 8.531084 10.408250 9.744886 10.622481 43 H 2.927581 4.311143 4.259460 5.312238 5.292633 44 H 9.750858 8.196758 10.477768 9.042735 10.155896 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323060 3.301017 0.000000 34 H 9.926049 2.578045 1.778475 0.000000 35 H 8.219014 3.061664 4.289492 4.727678 0.000000 36 H 9.955257 2.501203 4.743092 4.520061 1.775665 37 H 9.049655 2.483879 4.905980 4.855764 1.774301 38 H 8.613628 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310302 4.507691 4.621308 3.490966 40 H 13.895278 4.521077 6.125993 4.662535 6.452679 41 H 12.859435 5.808499 6.569964 6.159498 5.525944 42 H 11.905644 4.726896 3.641063 2.544244 6.711926 43 H 6.626658 5.172336 4.590752 5.263000 5.934249 44 H 11.147426 6.857701 4.779904 5.184215 7.047454 45 H 4.583086 6.842661 5.943480 7.047654 6.647607 46 H 4.597651 5.563020 4.412868 5.915793 3.817485 47 H 2.673696 8.957245 7.720618 9.090493 8.141760 48 H 2.673387 8.041582 6.636960 8.267072 6.066395 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983404 4.821882 0.000000 39 H 3.133831 4.672217 2.394669 0.000000 40 H 4.961202 6.180783 6.006826 4.954205 0.000000 41 H 4.505163 6.274353 4.731615 2.501101 4.303187 42 H 6.195799 7.016085 4.496713 5.224890 4.234245 43 H 6.849197 5.674907 6.556673 8.261231 9.376033 44 H 7.091667 8.242645 3.647985 4.460057 6.724189 45 H 7.970136 6.712349 7.409577 9.223229 11.207135 46 H 5.513670 4.974427 4.242859 5.854032 9.416255 47 H 9.700409 8.515546 8.757529 10.637819 13.290356 48 H 7.821871 7.237648 6.324734 7.910417 11.839940 41 42 43 44 45 41 H 0.000000 42 H 5.989796 0.000000 43 H 10.432956 7.587129 0.000000 44 H 5.409294 4.166864 9.274832 0.000000 45 H 11.589695 9.337801 2.281262 10.236715 0.000000 46 H 8.334647 7.935657 4.777572 7.400972 4.298872 47 H 13.105053 11.246538 4.716192 11.429266 2.459457 48 H 10.351874 10.136279 6.332078 8.995870 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1770620683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228031813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1198 643. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1633 980. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001261 -0.000001734 -0.000001398 2 9 0.000000846 -0.000001206 0.000001039 3 9 -0.000000659 0.000000886 0.000002690 4 8 -0.000000557 0.000000766 0.000000584 5 7 0.000000366 -0.000000500 0.000002268 6 7 0.000000135 -0.000000170 -0.000001401 7 7 -0.000000210 0.000000189 0.000002698 8 7 0.000000231 -0.000000453 0.000004081 9 7 -0.000000826 0.000001223 -0.000003389 10 6 -0.000000031 0.000000045 0.000000581 11 6 0.000000176 -0.000000225 -0.000000612 12 6 0.000000495 -0.000000730 0.000001207 13 6 -0.000000188 0.000000262 0.000001138 14 6 -0.000000379 0.000000563 -0.000001264 15 6 0.000000436 -0.000000610 -0.000001131 16 6 0.000000230 -0.000000365 0.000001342 17 6 -0.000000823 0.000001114 0.000001478 18 6 0.000000559 -0.000000687 -0.000001840 19 6 0.000000078 -0.000000176 0.000001842 20 6 -0.000000986 0.000001335 0.000002018 21 6 0.000000603 -0.000000947 0.000003200 22 6 0.000001148 -0.000001567 -0.000001922 23 6 -0.000000528 0.000000683 0.000002184 24 6 0.000000249 -0.000000294 -0.000002192 25 6 -0.000000142 0.000000172 0.000003688 26 6 0.000000552 -0.000000765 -0.000002811 27 6 -0.000000376 0.000000565 -0.000001880 28 6 0.000000316 -0.000000384 -0.000003081 29 6 -0.000000684 0.000000973 -0.000002230 30 6 -0.000000317 0.000000495 -0.000002816 31 6 -0.000000547 0.000000912 -0.000003152 32 1 0.000000529 -0.000000735 -0.000000573 33 1 0.000000557 -0.000000810 0.000000882 34 1 0.000000943 -0.000001348 0.000001106 35 1 -0.000000742 0.000001069 -0.000001311 36 1 -0.000000582 0.000000838 -0.000000890 37 1 -0.000000219 0.000000356 -0.000002081 38 1 -0.000000603 0.000000814 0.000001293 39 1 -0.000001172 0.000001610 0.000001340 40 1 0.000000455 -0.000000682 0.000001996 41 1 -0.000001461 0.000002002 0.000002277 42 1 0.000001025 -0.000001515 0.000003097 43 1 0.000001534 -0.000002113 -0.000002215 44 1 -0.000000591 0.000000730 0.000004226 45 1 0.000001077 -0.000001432 -0.000003050 46 1 -0.000000640 0.000000941 -0.000001443 47 1 0.000000596 -0.000000742 -0.000003581 48 1 -0.000001132 0.000001650 -0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004226 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000008 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 78 DE= 3.64D-12 DEPred=-1.16D-11 R=-3.14D-01 Trust test=-3.14D-01 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00138 0.00235 0.00337 0.00357 0.00630 Eigenvalues --- 0.00680 0.01021 0.01233 0.01477 0.01540 Eigenvalues --- 0.01820 0.01909 0.01922 0.02050 0.02062 Eigenvalues --- 0.02123 0.02130 0.02162 0.02172 0.02177 Eigenvalues --- 0.02183 0.02197 0.02206 0.02222 0.02225 Eigenvalues --- 0.02245 0.02256 0.02269 0.02273 0.02438 Eigenvalues --- 0.02485 0.02511 0.02773 0.03269 0.04061 Eigenvalues --- 0.04904 0.05118 0.05424 0.05617 0.05658 Eigenvalues --- 0.05681 0.05952 0.06276 0.06699 0.06949 Eigenvalues --- 0.07884 0.08506 0.08770 0.09196 0.12552 Eigenvalues --- 0.13873 0.14890 0.15637 0.15966 0.15995 Eigenvalues --- 0.16000 0.16005 0.16006 0.16011 0.16027 Eigenvalues --- 0.16067 0.16113 0.16221 0.16336 0.17314 Eigenvalues --- 0.17928 0.20268 0.20841 0.21886 0.22017 Eigenvalues --- 0.22529 0.22768 0.23091 0.23932 0.24233 Eigenvalues --- 0.24499 0.24756 0.24966 0.25007 0.25253 Eigenvalues --- 0.25393 0.25839 0.26041 0.26429 0.27486 Eigenvalues --- 0.28099 0.28728 0.30772 0.32041 0.32150 Eigenvalues --- 0.33045 0.33690 0.34272 0.34446 0.34453 Eigenvalues --- 0.34586 0.34706 0.34897 0.35233 0.35342 Eigenvalues --- 0.35367 0.35392 0.35468 0.35550 0.35568 Eigenvalues --- 0.35735 0.35937 0.35978 0.36223 0.36392 Eigenvalues --- 0.37597 0.40903 0.41961 0.42342 0.42725 Eigenvalues --- 0.43382 0.44646 0.45110 0.45689 0.46074 Eigenvalues --- 0.46561 0.46660 0.47184 0.47440 0.47738 Eigenvalues --- 0.48860 0.49435 0.49717 0.50100 0.52366 Eigenvalues --- 0.53224 0.53914 0.55350 0.56546 0.61264 Eigenvalues --- 0.63259 0.67003 1.26313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-5.35660989D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37541149D-03 Skip linear search -- no minimum in search direction. 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 3.30548 0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 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0.00000 2.10887 A59 2.25274 0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 -0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00349 0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 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0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 -0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13051 -0.00000 0.00000 -0.00000 -0.00000 3.13051 D88 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D89 -2.96778 0.00000 0.00000 0.00001 0.00001 -2.96777 D90 0.17585 0.00000 0.00000 0.00001 0.00001 0.17586 D91 0.18837 0.00000 0.00000 0.00001 0.00001 0.18838 D92 -2.95119 0.00000 0.00000 0.00001 0.00001 -2.95118 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 -0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02244 0.00000 0.00000 0.00000 0.00000 0.02244 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.778934D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632912 2.627161 2 9 0 -3.562643 -1.018307 1.751370 3 9 0 -6.953614 -0.906259 -1.480892 4 8 0 -0.769909 0.275714 -1.203488 5 7 0 -2.138942 1.986192 0.764081 6 7 0 1.556365 -1.068367 0.257617 7 7 0 -1.855384 2.696719 -0.349250 8 7 0 -3.726559 3.486154 0.631552 9 7 0 8.613725 0.927755 -1.745962 10 6 0 -1.497855 -0.216108 -0.101699 11 6 0 -0.873059 -1.582476 0.305145 12 6 0 -1.381970 0.793746 1.068182 13 6 0 -2.971752 -0.418649 -0.466330 14 6 0 -0.802270 -2.536185 -0.888776 15 6 0 0.489349 -1.405871 0.914314 16 6 0 -3.934342 -0.803533 0.467699 17 6 0 -3.417780 -0.208109 -1.772175 18 6 0 2.655958 -0.964148 1.077937 19 6 0 -5.274487 -0.974053 0.158759 20 6 0 -4.752331 -0.368041 -2.134224 21 6 0 -3.261087 2.458885 1.325340 22 6 0 2.411910 -1.233578 2.402324 23 6 0 -5.660338 -0.748622 -1.156074 24 6 0 3.943102 -0.572113 0.491570 25 6 0 -2.836265 3.584667 -0.383310 26 6 0 5.139615 -0.645036 1.221756 27 6 0 3.982979 -0.109294 -0.832951 28 6 0 6.342533 -0.258825 0.652483 29 6 0 5.180512 0.278076 -1.414075 30 6 0 6.367938 0.206268 -0.671331 31 6 0 7.605674 0.603737 -1.263615 32 1 0 -1.531020 -2.008843 1.069245 33 1 0 -0.331480 1.063786 1.198738 34 1 0 -1.765594 0.383495 2.000917 35 1 0 -0.133808 -2.135196 -1.652082 36 1 0 -1.794020 -2.674814 -1.327280 37 1 0 -0.424452 -3.511203 -0.570290 38 1 0 -0.985480 1.225357 -1.277950 39 1 0 -2.686374 0.083324 -2.517772 40 1 0 -5.988713 -1.269661 0.918525 41 1 0 -5.088770 -0.202651 -3.151980 42 1 0 -3.687199 2.036015 2.224045 43 1 0 3.095209 -1.209218 3.239883 44 1 0 -2.900726 4.328103 -1.165726 45 1 0 5.137244 -1.017431 2.241146 46 1 0 3.057532 -0.055973 -1.396257 47 1 0 7.264160 -0.319570 1.222250 48 1 0 5.204175 0.637870 -2.437768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545654 4.266736 6.301764 0.000000 5 N 4.998351 3.468239 6.048739 2.944710 0.000000 6 N 2.562172 5.332734 8.687257 3.058256 4.821010 7 N 5.869803 4.596603 6.344606 2.787337 1.350837 8 N 7.094576 4.644462 5.845477 4.734562 2.188144 9 N 9.345231 12.817271 15.677242 9.421890 11.092360 10 C 3.815786 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373409 2.395721 3.814246 12 C 3.593745 2.916440 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952739 4.110229 6.391111 2.829641 4.997052 15 C 1.749184 4.155660 7.834815 2.983042 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330746 17 C 6.233252 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255194 9.944588 4.298688 5.638624 19 C 6.554718 2.338541 2.347876 4.869175 4.354436 20 C 7.394373 4.115342 2.358425 4.140094 4.557673 21 C 5.884002 3.516149 5.730087 4.167395 1.340768 22 C 1.712529 6.013765 10.143941 5.040219 5.810423 23 C 7.505944 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623805 11.078840 5.079813 6.603822 25 C 7.016582 5.125608 6.190772 3.986439 2.087555 26 C 4.702765 8.726347 12.394303 6.453841 7.753079 27 C 4.966843 8.027542 10.984719 4.782831 6.664795 28 C 6.077139 9.994843 13.481765 7.370019 8.774280 29 C 6.285550 9.388472 12.191970 5.954146 7.825371 30 C 6.759511 10.294926 13.392418 7.157993 8.808834 31 C 8.184059 11.681287 14.638994 8.382219 10.048894 32 H 2.797432 2.360922 6.092899 3.311163 4.052530 33 H 3.241592 3.883418 7.410409 2.565924 2.075255 34 H 3.293326 2.292751 6.379813 3.357263 2.058590 35 H 4.400727 4.958613 6.931764 2.533446 5.181144 36 H 4.822403 3.917924 5.456445 3.125658 5.120326 37 H 3.893451 4.631726 7.088363 3.854999 5.911124 38 H 5.145165 4.566463 6.340631 0.976646 2.465611 39 H 6.426973 4.495221 4.501525 2.331780 3.832903 40 H 6.972900 2.577328 2.611570 5.841835 5.044320 41 H 8.347080 5.199730 2.601008 4.762145 5.369176 42 H 5.780784 3.093189 5.749174 4.832932 2.128633 43 H 2.449400 6.824889 11.106590 6.073524 6.613364 44 H 7.958271 6.126311 6.627502 4.578610 3.128740 45 H 4.435313 8.713663 12.651276 6.959323 8.009143 46 H 4.893346 7.393265 10.047547 3.846619 5.986723 47 H 6.780769 10.862222 14.484346 8.413372 9.692512 48 H 7.109452 9.856414 12.292753 6.110996 8.123496 6 7 8 9 10 6 N 0.000000 7 N 5.117049 0.000000 8 N 6.985182 2.255322 0.000000 9 N 7.602970 10.708981 12.824998 0.000000 10 C 3.191193 2.945110 4.383095 10.308058 0.000000 11 C 2.483680 4.438998 5.825806 10.025336 1.556551 12 C 3.571875 2.419616 3.596777 10.385147 1.549792 13 C 4.631423 3.311420 4.125841 11.733436 1.531781 14 C 3.005307 5.365019 6.865234 10.069489 2.546780 15 C 1.297568 4.891381 6.464189 8.861623 2.529189 16 C 5.501103 4.152256 4.297840 12.858912 2.570165 17 C 5.440792 3.592190 4.418238 12.085031 2.544930 18 C 1.375824 5.982559 7.793649 6.859204 4.382381 19 C 6.832218 5.042114 4.744793 14.146634 3.860735 20 C 6.783141 4.579431 4.853508 13.434332 3.840033 21 C 6.065425 2.199277 1.324118 12.360761 3.507281 22 C 2.314956 6.420918 7.943066 7.768021 4.753066 23 C 7.360813 5.196058 4.986826 14.384265 4.326840 24 C 2.448983 6.709298 8.678296 5.391741 5.484772 25 C 6.430918 1.323533 1.353615 11.832932 4.039374 26 C 3.734763 7.909829 9.799190 4.832231 6.781705 27 C 2.828005 6.495703 8.631859 4.832480 5.530432 28 C 4.870183 8.771804 10.742994 3.509818 7.876693 29 C 4.212114 7.515818 9.685673 3.509869 6.824011 30 C 5.063484 8.598203 10.693644 2.592090 7.897694 31 C 6.457880 9.732844 11.845652 1.163535 9.213925 32 H 3.327939 4.925409 5.933545 10.929997 2.141520 33 H 2.999290 2.717540 4.209053 9.418410 2.165571 34 H 4.022736 3.298841 3.917529 11.048329 2.202771 35 H 2.764374 5.292315 7.051413 9.268754 2.819080 36 H 4.039511 5.460190 6.747537 11.021567 2.763150 37 H 3.252156 6.374538 7.830156 10.137810 3.497059 38 H 3.752347 1.945282 4.033722 9.615213 1.929745 39 H 5.199040 3.496122 4.751787 11.357860 2.709179 40 H 7.576643 5.867183 5.274227 15.005309 4.724261 41 H 7.518819 5.168794 5.456924 13.820748 4.711589 42 H 6.403045 3.227062 2.154179 12.973123 3.908244 43 H 3.358837 7.255797 8.682535 7.738173 5.766166 44 H 7.142370 2.102567 2.149672 12.020050 4.873403 45 H 4.093859 8.330781 10.071747 5.636195 7.082060 46 H 2.452293 5.728026 7.917232 5.653431 4.738468 47 H 5.836963 9.733123 11.645959 3.491050 8.862079 48 H 4.845912 7.644484 9.863643 3.491083 7.148685 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892028 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827791 4.486793 17 C 3.560863 3.635363 1.395886 3.611264 4.890553 18 C 3.665174 4.403992 5.861182 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851630 5.829162 20 C 4.740688 4.792128 2.440265 4.674930 6.151900 21 C 4.803757 2.523866 3.402058 5.991563 5.401023 22 C 3.912916 4.503721 6.154438 4.781117 2.437232 23 C 5.074299 5.062672 2.795197 5.183402 6.522050 24 C 4.924530 5.527608 6.982574 5.318035 3.578027 25 C 5.570235 3.465695 4.006468 6.469735 6.135879 26 C 6.153960 6.680176 8.288255 6.583069 4.722115 27 C 5.200638 5.763025 6.971255 5.365774 4.115762 28 C 7.344213 7.806962 9.382600 7.655721 5.970263 29 C 6.562248 7.035174 8.236689 6.632472 5.501280 30 C 7.522310 7.964427 9.362818 7.679858 6.298498 31 C 8.895473 9.287148 10.656588 8.982936 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617988 34 H 2.745415 1.088793 2.861041 4.219342 3.076898 35 H 2.163962 4.187654 3.522282 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165093 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786057 3.728874 39 H 3.745913 3.881396 2.131157 3.614597 4.907355 40 H 5.161783 5.049963 3.426966 5.636453 6.479495 41 H 5.623864 5.704642 3.426534 5.379736 7.006989 42 H 4.969410 2.862400 3.711517 6.238388 5.568261 43 H 4.949662 5.364073 7.153253 5.830695 3.498206 44 H 6.419489 4.448443 4.798526 7.183222 6.978369 45 H 6.339647 6.867049 8.569994 6.883375 4.849155 46 H 4.546925 5.148267 6.111348 4.615958 3.708979 47 H 8.285550 8.718874 10.374730 8.627694 6.868256 48 H 7.027537 7.462793 8.476354 6.967882 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620441 6.751668 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439795 4.090478 6.840306 4.147259 4.709980 22 C 6.648505 7.243156 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880878 7.709710 1.467739 9.232349 9.085538 25 C 4.602856 4.080718 7.279524 5.198144 4.728732 26 C 9.106614 9.076538 2.508201 10.473383 10.449398 27 C 8.053423 7.460774 2.478558 9.350507 8.835491 28 C 10.292959 10.057100 3.777476 11.649484 11.440003 29 C 9.369712 8.619469 3.758539 10.646532 9.979852 30 C 10.414127 9.856158 4.267154 11.731508 11.230773 31 C 11.753714 11.065002 5.695683 13.054161 12.426688 32 H 2.755102 3.856964 4.315350 3.989151 4.830247 33 H 4.123338 4.468701 3.612740 5.446804 5.718627 34 H 2.909168 4.161242 4.713614 4.189130 5.156044 35 H 4.550918 3.809535 4.075187 5.572610 4.968506 36 H 3.362234 2.986496 5.339827 4.149042 3.837182 37 H 4.552826 4.616814 4.323548 5.521910 5.572782 38 H 3.982395 2.866212 4.858416 5.029625 4.178671 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651536 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347964 4.591128 7.109865 3.980628 5.090039 43 H 7.567309 8.279007 2.219687 8.921907 9.548428 44 H 5.483623 4.605686 7.994916 5.958344 5.140058 45 H 9.245785 9.484207 2.740926 10.618021 10.833710 46 H 7.274577 6.487999 2.666022 8.525462 7.850856 47 H 11.234323 11.094271 4.655301 12.600676 12.476551 48 H 9.697002 8.688890 4.628180 10.915246 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711892 8.835076 0.000000 24 C 7.860183 2.536349 9.745356 0.000000 25 C 2.089819 7.649744 5.229717 8.000254 0.000000 26 C 8.956386 3.029934 11.059105 1.403614 9.169586 27 C 7.983124 3.768192 9.669887 1.403619 7.768502 28 C 10.003410 4.411563 12.148238 2.425141 10.004781 29 C 9.138978 4.951278 10.892415 2.426002 8.732968 30 C 10.088563 5.212549 12.075853 2.799651 9.808868 31 C 11.323902 6.617402 13.335198 4.228206 10.894722 32 H 4.797845 4.233772 4.857106 5.688929 5.924604 33 H 3.247296 3.775273 6.101368 4.631231 3.889945 34 H 2.645779 4.497509 5.139777 5.981683 4.132600 35 H 6.304800 4.871530 5.719366 4.864121 6.452123 36 H 5.961841 5.803185 4.322956 6.375275 6.415486 37 H 6.876182 4.697762 5.948908 5.370412 7.496878 38 H 3.671117 5.579699 5.075997 5.536517 3.129238 39 H 4.554459 7.206530 3.375028 7.309973 4.103388 40 H 4.637618 8.530734 2.164087 9.965431 5.932723 41 H 5.520018 9.390064 2.146722 9.746111 5.204141 42 H 1.080769 6.922511 4.803403 8.247746 3.149717 43 H 7.584389 1.081201 9.807965 2.945853 8.443414 44 H 3.135163 8.478642 5.778295 8.578854 1.081215 45 H 9.135395 2.738639 11.322595 2.164555 9.573084 46 H 7.325063 4.028994 8.748641 2.148144 7.001226 47 H 10.886288 5.076644 13.148504 3.409853 10.947122 48 H 9.441278 5.892839 11.027363 3.411068 8.806423 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810330 6.134396 8.076452 7.512758 8.386289 33 H 5.731796 4.911052 6.825697 6.150299 7.008187 34 H 7.024734 6.428043 8.244548 7.740909 8.563099 35 H 6.187772 4.660814 7.125643 5.841449 6.979758 36 H 7.661128 6.340344 8.715501 7.574377 8.680349 37 H 6.510391 5.573816 7.606919 6.818081 7.743795 38 H 6.874860 5.163807 7.721991 6.239818 7.448441 39 H 8.704062 6.881570 9.575424 7.946318 9.241484 40 H 11.149968 10.190621 12.375467 11.514690 12.545630 41 H 11.133065 9.363933 12.047896 10.426388 11.729322 42 H 9.279293 8.531073 10.408248 9.744874 10.622474 43 H 2.927582 4.311142 4.259460 5.312237 5.292632 44 H 9.750860 8.196745 10.477768 9.042721 10.155888 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323054 3.301017 0.000000 34 H 9.926043 2.578045 1.778475 0.000000 35 H 8.219017 3.061664 4.289492 4.727677 0.000000 36 H 9.955259 2.501203 4.743092 4.520061 1.775665 37 H 9.049660 2.483879 4.905979 4.855764 1.774301 38 H 8.613625 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310302 4.507691 4.621308 3.490967 40 H 13.895276 4.521077 6.125993 4.662534 6.452680 41 H 12.859436 5.808499 6.569964 6.159498 5.525946 42 H 11.905636 4.726896 3.641063 2.544244 6.711926 43 H 6.626658 5.172335 4.590753 5.263000 5.934248 44 H 11.147417 6.857702 4.779904 5.184215 7.047454 45 H 4.583086 6.842660 5.943486 7.047658 6.647602 46 H 4.597651 5.563021 4.412852 5.915781 3.817495 47 H 2.673696 8.957245 7.720620 9.090494 8.141757 48 H 2.673387 8.041584 6.636946 8.267062 6.066404 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983404 4.821881 0.000000 39 H 3.133831 4.672217 2.394669 0.000000 40 H 4.961204 6.180783 6.006826 4.954205 0.000000 41 H 4.505163 6.274353 4.731616 2.501101 4.303187 42 H 6.195801 7.016086 4.496713 5.224891 4.234246 43 H 6.849197 5.674906 6.556675 8.261232 9.376032 44 H 7.091667 8.242645 3.647985 4.460058 6.724190 45 H 7.970132 6.712342 7.409581 9.223230 11.207135 46 H 5.513678 4.974440 4.242847 5.854030 9.416252 47 H 9.700407 8.515543 8.757532 10.637820 13.290356 48 H 7.821878 7.237660 6.324725 7.910416 11.839937 41 42 43 44 45 41 H 0.000000 42 H 5.989797 0.000000 43 H 10.432957 7.587129 0.000000 44 H 5.409295 4.166864 9.274834 0.000000 45 H 11.589696 9.337807 2.281265 10.236722 0.000000 46 H 8.334646 7.935641 4.777571 7.400953 4.298872 47 H 13.105054 11.246539 4.716193 11.429269 2.459457 48 H 10.351874 10.136264 6.332076 8.995850 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1771231963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228643112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3538. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3538. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3129 593. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 2 cycles NFock= 2 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 0.000001249 -0.000001727 -0.000001408 2 9 0.000000849 -0.000001209 0.000001036 3 9 -0.000000623 0.000000888 0.000002700 4 8 -0.000000569 0.000000784 0.000000607 5 7 0.000000534 -0.000000469 0.000002058 6 7 0.000000186 -0.000000161 -0.000001383 7 7 -0.000000335 0.000000172 0.000002850 8 7 0.000000114 -0.000000328 0.000004022 9 7 -0.000000803 0.000001227 -0.000003401 10 6 -0.000000001 0.000000080 0.000000574 11 6 0.000000199 -0.000000232 -0.000000592 12 6 0.000000456 -0.000000674 0.000001226 13 6 -0.000000161 0.000000255 0.000001140 14 6 -0.000000379 0.000000551 -0.000001268 15 6 0.000000357 -0.000000639 -0.000001107 16 6 0.000000217 -0.000000380 0.000001384 17 6 -0.000000863 0.000001122 0.000001433 18 6 0.000000661 -0.000000671 -0.000001804 19 6 0.000000078 -0.000000179 0.000001844 20 6 -0.000000986 0.000001333 0.000002039 21 6 0.000000629 -0.000001025 0.000003251 22 6 0.000001160 -0.000001545 -0.000002018 23 6 -0.000000557 0.000000687 0.000002134 24 6 0.000000204 -0.000000300 -0.000002202 25 6 -0.000000001 0.000000087 0.000003663 26 6 0.000000450 -0.000000758 -0.000002836 27 6 -0.000000379 0.000000526 -0.000001805 28 6 0.000000323 -0.000000423 -0.000002941 29 6 -0.000000832 0.000000957 -0.000002296 30 6 -0.000000341 0.000000485 -0.000002809 31 6 -0.000000431 0.000000947 -0.000003201 32 1 0.000000531 -0.000000735 -0.000000583 33 1 0.000000541 -0.000000825 0.000000881 34 1 0.000000945 -0.000001356 0.000001114 35 1 -0.000000736 0.000001072 -0.000001321 36 1 -0.000000586 0.000000839 -0.000000891 37 1 -0.000000220 0.000000359 -0.000002081 38 1 -0.000000600 0.000000801 0.000001287 39 1 -0.000001169 0.000001614 0.000001345 40 1 0.000000452 -0.000000686 0.000001999 41 1 -0.000001457 0.000002003 0.000002286 42 1 0.000000991 -0.000001537 0.000003150 43 1 0.000001523 -0.000002116 -0.000002217 44 1 -0.000000608 0.000000739 0.000004237 45 1 0.000001091 -0.000001405 -0.000003050 46 1 -0.000000611 0.000000930 -0.000001449 47 1 0.000000616 -0.000000719 -0.000003579 48 1 -0.000001109 0.000001640 -0.000002015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004237 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000037 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 Trust test= 0.00D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00106 0.00220 0.00350 0.00379 0.00643 Eigenvalues --- 0.00676 0.01021 0.01250 0.01474 0.01541 Eigenvalues --- 0.01821 0.01910 0.01923 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02165 0.02172 0.02178 Eigenvalues --- 0.02184 0.02197 0.02206 0.02222 0.02228 Eigenvalues --- 0.02245 0.02256 0.02270 0.02274 0.02440 Eigenvalues --- 0.02483 0.02511 0.02774 0.03261 0.04067 Eigenvalues --- 0.04902 0.05123 0.05439 0.05625 0.05658 Eigenvalues --- 0.05681 0.05952 0.06279 0.06705 0.06939 Eigenvalues --- 0.07879 0.08530 0.08777 0.09210 0.12658 Eigenvalues --- 0.14359 0.14911 0.15679 0.15972 0.15999 Eigenvalues --- 0.16000 0.16006 0.16007 0.16014 0.16028 Eigenvalues --- 0.16063 0.16117 0.16251 0.16337 0.17320 Eigenvalues --- 0.17948 0.20262 0.20871 0.21912 0.22051 Eigenvalues --- 0.22553 0.22771 0.23177 0.23984 0.24241 Eigenvalues --- 0.24533 0.24750 0.24975 0.25010 0.25230 Eigenvalues --- 0.25445 0.25863 0.26069 0.26472 0.27558 Eigenvalues --- 0.28097 0.28749 0.30781 0.32041 0.32290 Eigenvalues --- 0.33085 0.33742 0.34288 0.34453 0.34463 Eigenvalues --- 0.34588 0.34725 0.34893 0.35287 0.35342 Eigenvalues --- 0.35369 0.35419 0.35472 0.35550 0.35604 Eigenvalues --- 0.35738 0.35940 0.35980 0.36193 0.36409 Eigenvalues --- 0.37638 0.41224 0.42229 0.42347 0.42730 Eigenvalues --- 0.43398 0.44698 0.45117 0.45710 0.46152 Eigenvalues --- 0.46569 0.46913 0.47346 0.47467 0.47764 Eigenvalues --- 0.49134 0.49410 0.49818 0.50285 0.52420 Eigenvalues --- 0.53045 0.53932 0.55503 0.56606 0.61359 Eigenvalues --- 0.63298 0.67224 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.98726842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06021972D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53369 R10 2.45205 0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50222 0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 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-3.13173 -0.00000 0.00000 -0.00001 -0.00001 -3.13174 D102 0.02244 -0.00000 0.00000 -0.00001 -0.00001 0.02243 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00001 -0.00001 -3.12119 D105 3.13345 0.00000 0.00000 0.00001 0.00001 3.13346 D106 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00001 0.00001 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000512 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-2.514664D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632848 2.627165 2 9 0 -3.562655 -1.018351 1.751347 3 9 0 -6.953592 -0.906277 -1.480951 4 8 0 -0.769904 0.275773 -1.203447 5 7 0 -2.138988 1.986189 0.764138 6 7 0 1.556378 -1.068356 0.257612 7 7 0 -1.855425 2.696746 -0.349172 8 7 0 -3.726640 3.486113 0.631608 9 7 0 8.613763 0.927626 -1.746013 10 6 0 -1.497858 -0.216082 -0.101680 11 6 0 -0.873049 -1.582452 0.305140 12 6 0 -1.382000 0.793749 1.068223 13 6 0 -2.971748 -0.418634 -0.466333 14 6 0 -0.802250 -2.536139 -0.888798 15 6 0 0.489358 -1.405842 0.914311 16 6 0 -3.934342 -0.803553 0.467676 17 6 0 -3.417765 -0.208070 -1.772177 18 6 0 2.655969 -0.964122 1.077934 19 6 0 -5.274482 -0.974086 0.158718 20 6 0 -4.752309 -0.368011 -2.134245 21 6 0 -3.261157 2.458842 1.325384 22 6 0 2.411912 -1.233522 2.402326 23 6 0 -5.660322 -0.748629 -1.156114 24 6 0 3.943117 -0.572113 0.491562 25 6 0 -2.836327 3.584670 -0.383234 26 6 0 5.139615 -0.644932 1.221784 27 6 0 3.983016 -0.109427 -0.833005 28 6 0 6.342538 -0.258753 0.652500 29 6 0 5.180554 0.277910 -1.414141 30 6 0 6.367965 0.206204 -0.671362 31 6 0 7.605707 0.603638 -1.263657 32 1 0 -1.531005 -2.008839 1.069232 33 1 0 -0.331516 1.063803 1.198795 34 1 0 -1.765627 0.383474 2.000948 35 1 0 -0.133798 -2.135127 -1.652101 36 1 0 -1.794000 -2.674774 -1.327300 37 1 0 -0.424416 -3.511157 -0.570332 38 1 0 -0.985488 1.225415 -1.277895 39 1 0 -2.686355 0.083392 -2.517761 40 1 0 -5.988712 -1.269721 0.918469 41 1 0 -5.088739 -0.202602 -3.152001 42 1 0 -3.687277 2.035941 2.224071 43 1 0 3.095206 -1.209155 3.239888 44 1 0 -2.900790 4.328122 -1.165635 45 1 0 5.137229 -1.017215 2.241214 46 1 0 3.057582 -0.056184 -1.396338 47 1 0 7.264152 -0.319417 1.222296 48 1 0 5.204234 0.637599 -2.437871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454876 0.000000 3 F 8.771112 4.686017 0.000000 4 O 4.545620 4.266735 6.301765 0.000000 5 N 4.998310 3.468237 6.048735 2.944709 0.000000 6 N 2.562172 5.332752 8.687258 3.058262 4.821053 7 N 5.869756 4.596603 6.344604 2.787338 1.350836 8 N 7.094538 4.644448 5.845444 4.734554 2.188144 9 N 9.345235 12.817313 15.677244 9.421915 11.092478 10 C 3.815764 2.888032 5.669549 1.409159 2.451671 11 C 2.840282 3.105432 6.373409 2.395720 3.814247 12 C 3.593706 2.916440 6.358538 2.409035 1.444788 13 C 4.998372 2.372116 4.137913 2.423563 2.826786 14 C 3.952759 4.110216 6.391095 2.829646 4.997051 15 C 1.749185 4.155669 7.834816 2.983030 4.293790 16 C 5.235002 1.353551 3.594936 3.737816 3.330743 17 C 6.233241 3.618393 3.615851 2.751132 3.589281 18 C 2.536737 6.255214 9.944591 4.298679 5.638654 19 C 6.554722 2.338542 2.347876 4.869175 4.354433 20 C 7.394367 4.115342 2.358425 4.140096 4.557667 21 C 5.883967 3.516136 5.730062 4.167388 1.340769 22 C 1.712529 6.013778 10.143944 5.040191 5.810413 23 C 7.505945 3.595314 1.342728 4.996782 4.854523 24 C 3.975738 7.623832 11.078842 5.079816 6.603879 25 C 7.016538 5.125601 6.190755 3.986434 2.087555 26 C 4.702764 8.726361 12.394302 6.453824 7.753083 27 C 4.966847 8.027588 10.984726 4.782871 6.664939 28 C 6.077140 9.994864 13.481764 7.370012 8.774310 29 C 6.285554 9.388520 12.191975 5.954187 7.825524 30 C 6.759514 10.294963 13.392420 7.158011 8.808931 31 C 8.184063 11.681327 14.638997 8.382241 10.049004 32 H 2.797438 2.360922 6.092908 3.311163 4.052527 33 H 3.241542 3.883419 7.410408 2.565919 2.075254 34 H 3.293294 2.292755 6.379816 3.357262 2.058590 35 H 4.400746 4.958599 6.931735 2.533448 5.181143 36 H 4.822419 3.917901 5.456425 3.125675 5.120323 37 H 3.893486 4.631719 7.088354 3.855001 5.911124 38 H 5.145125 4.566462 6.340631 0.976646 2.465612 39 H 6.426958 4.495221 4.501525 2.331784 3.832898 40 H 6.972908 2.577329 2.611570 5.841836 5.044318 41 H 8.347073 5.199730 2.601007 4.762147 5.369169 42 H 5.780755 3.093169 5.749143 4.832922 2.128633 43 H 2.449397 6.824902 11.106593 6.073493 6.613347 44 H 7.958225 6.126305 6.627484 4.578606 3.128740 45 H 4.435313 8.713665 12.651275 6.959291 8.009091 46 H 4.893351 7.393323 10.047558 3.846693 5.986927 47 H 6.780769 10.862235 14.484342 8.413354 9.692511 48 H 7.109457 9.856472 12.292761 6.111058 8.123698 6 7 8 9 10 6 N 0.000000 7 N 5.117087 0.000000 8 N 6.985224 2.255322 0.000000 9 N 7.602969 10.709101 12.825151 0.000000 10 C 3.191210 2.945110 4.383085 10.308093 0.000000 11 C 2.483680 4.439000 5.825798 10.025334 1.556552 12 C 3.571918 2.419615 3.596776 10.385236 1.549792 13 C 4.631432 3.311419 4.125819 11.733459 1.531780 14 C 3.005290 5.365021 6.865217 10.069448 2.546780 15 C 1.297568 4.891383 6.464193 8.861623 2.529188 16 C 5.501114 4.152256 4.297819 12.858940 2.570164 17 C 5.440794 3.592186 4.418209 12.085038 2.544930 18 C 1.375824 5.982580 7.793683 6.859206 4.382388 19 C 6.832227 5.042114 4.744767 14.146656 3.860734 20 C 6.783140 4.579428 4.853475 13.434332 3.840033 21 C 6.065469 2.199277 1.324117 12.360899 3.507272 22 C 2.314955 6.420897 7.943062 7.768026 4.753055 23 C 7.360816 5.196057 4.986794 14.384273 4.326840 24 C 2.448982 6.709349 8.678364 5.391743 5.484789 25 C 6.430956 1.323533 1.353615 11.833073 4.039368 26 C 3.734769 7.909822 9.799200 4.832232 6.781704 27 C 2.827997 6.495852 8.632022 4.832481 5.530479 28 C 4.870187 8.771825 10.743035 3.509819 7.876701 29 C 4.212107 7.515978 9.685854 3.509871 6.824058 30 C 5.063483 8.598299 10.693764 2.592091 7.897723 31 C 6.457879 9.732954 11.845792 1.163535 9.213958 32 H 3.327937 4.925408 5.933534 10.929993 2.141521 33 H 2.999345 2.717536 4.209057 9.418516 2.165570 34 H 4.022778 3.298841 3.917529 11.048418 2.202773 35 H 2.764362 5.292317 7.051396 9.268716 2.819077 36 H 4.039500 5.460196 6.747515 11.021531 2.763152 37 H 3.252124 6.374539 7.830143 10.137736 3.497060 38 H 3.752366 1.945285 4.033717 9.615271 1.929745 39 H 5.199039 3.496118 4.751760 11.357861 2.709180 40 H 7.576653 5.867184 5.274204 15.005335 4.724260 41 H 7.518815 5.168790 5.456888 13.820737 4.711588 42 H 6.403088 3.227062 2.154180 12.973261 3.908232 43 H 3.358837 7.255768 8.682526 7.738186 5.766152 44 H 7.142406 2.102567 2.149672 12.020197 4.873398 45 H 4.093872 8.330715 10.071692 5.636194 7.082044 46 H 2.452276 5.728247 7.917456 5.653432 4.738538 47 H 5.836969 9.733110 11.645964 3.491050 8.862077 48 H 4.845902 7.644706 9.863886 3.491085 7.148747 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905662 3.060886 0.000000 15 C 1.502808 2.892036 3.854868 2.489382 0.000000 16 C 3.163008 3.070258 1.395393 3.827777 4.486798 17 C 3.560864 3.635361 1.395886 3.611257 4.890550 18 C 3.665175 4.404021 5.861187 4.277681 2.217226 19 C 4.445691 4.370796 2.449857 4.851614 5.829167 20 C 4.740688 4.792126 2.440265 4.674920 6.151898 21 C 4.803750 2.523865 3.402040 5.991549 5.401030 22 C 3.912916 4.503713 6.154433 4.781124 2.437232 23 C 5.074299 5.062672 2.795197 5.183388 6.522051 24 C 4.924530 5.527658 6.982584 5.318017 3.578027 25 C 5.570231 3.465694 4.006455 6.469727 6.135880 26 C 6.153966 6.680183 8.288254 6.583083 4.722120 27 C 5.200629 5.763142 6.971284 5.365708 4.115757 28 C 7.344217 7.806989 9.382604 7.655722 5.970266 29 C 6.562239 7.035293 8.236719 6.632406 5.501276 30 C 7.522308 7.964504 9.362836 7.679825 6.298498 31 C 8.895471 9.287232 10.656609 8.982898 7.708695 32 H 1.094783 2.806547 2.638646 2.154765 2.114112 33 H 2.845091 1.092472 3.455589 4.187984 2.617998 34 H 2.745419 1.088793 2.861045 4.219344 3.076912 35 H 2.163962 4.187659 3.522266 1.090995 2.739826 36 H 2.169373 4.235438 2.686731 1.093193 3.442198 37 H 2.165092 4.704683 4.007919 1.093087 2.733404 38 H 3.225330 2.418228 2.703101 3.786060 3.728867 39 H 3.745916 3.881396 2.131158 3.614597 4.907350 40 H 5.161781 5.049964 3.426966 5.636436 6.479501 41 H 5.623865 5.704640 3.426534 5.379727 7.006985 42 H 4.969400 2.862398 3.711494 6.238368 5.568269 43 H 4.949661 5.364059 7.153246 5.830704 3.498206 44 H 6.419485 4.448442 4.798515 7.183215 6.978368 45 H 6.339662 6.867012 8.569984 6.883424 4.849166 46 H 4.546909 5.148431 6.111391 4.615851 3.708969 47 H 8.285558 8.718877 10.374727 8.627712 6.868261 48 H 7.027524 7.462945 8.476394 6.967789 6.135375 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620453 6.751665 0.000000 19 C 1.385825 2.786133 7.983552 0.000000 20 C 2.762021 1.392007 8.096667 2.428512 0.000000 21 C 3.439776 4.090456 6.840343 4.147238 4.709954 22 C 6.648511 7.243146 1.373373 8.011351 8.523828 23 C 2.370383 2.387635 8.613832 1.388700 1.387839 24 C 7.880895 7.709710 1.467738 9.232362 9.085535 25 C 4.602845 4.080699 7.279549 5.198131 4.728712 26 C 9.106621 9.076530 2.508201 10.473389 10.449391 27 C 8.053456 7.460787 2.478558 9.350531 8.835496 28 C 10.292970 10.057093 3.777477 11.649492 11.439996 29 C 9.369746 8.619481 3.758539 10.646557 9.979856 30 C 10.414151 9.856161 4.267156 11.731525 11.230771 31 C 11.753741 11.065007 5.695685 13.054181 12.426688 32 H 2.755107 3.856973 4.315351 3.989157 4.830257 33 H 4.123338 4.468698 3.612776 5.446804 5.718624 34 H 2.909172 4.161244 4.713648 4.189134 5.156047 35 H 4.550899 3.809515 4.075186 5.572586 4.968481 36 H 3.362213 2.986496 5.339823 4.149018 3.837174 37 H 4.552819 4.616812 4.323533 5.521900 5.572777 38 H 3.982395 2.866210 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524319 3.870426 2.149189 40 H 2.154289 3.869942 8.651551 1.083857 3.414797 41 H 3.846535 2.167048 8.857356 3.404489 1.084607 42 H 3.347938 4.591102 7.109906 3.980599 5.090010 43 H 7.567313 8.278995 2.219688 8.921914 9.548420 44 H 5.483613 4.605669 7.994937 5.958332 5.140038 45 H 9.245783 9.484195 2.740929 10.618022 10.833701 46 H 7.274621 6.488023 2.666021 8.525494 7.850869 47 H 11.234327 11.094260 4.655302 12.600680 12.476540 48 H 9.697045 8.688910 4.628180 10.915278 10.011802 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711868 8.835077 0.000000 24 C 7.860250 2.536350 9.745360 0.000000 25 C 2.089820 7.649728 5.229701 8.000312 0.000000 26 C 8.956401 3.029931 11.059104 1.403614 9.169584 27 C 7.983276 3.768199 9.669899 1.403619 7.768661 28 C 10.003452 4.411562 12.148239 2.425142 10.004809 29 C 9.139144 4.951285 10.892427 2.426003 8.733145 30 C 10.088675 5.212554 12.075859 2.799652 9.808977 31 C 11.324030 6.617408 13.335206 4.228208 10.894851 32 H 4.797834 4.233775 4.857114 5.688928 5.924598 33 H 3.247300 3.775260 6.101367 4.631294 3.889944 34 H 2.645779 4.497512 5.139781 5.981735 4.132599 35 H 6.304787 4.871541 5.719340 4.864107 6.452113 36 H 5.961820 5.803190 4.322937 6.375261 6.415477 37 H 6.876171 4.697773 5.948900 5.370376 7.496871 38 H 3.671114 5.579671 5.075997 5.536536 3.129235 39 H 4.554440 7.206515 3.375028 7.309967 4.103370 40 H 4.637599 8.530746 2.164087 9.965448 5.932713 41 H 5.519992 9.390054 2.146722 9.746103 5.204119 42 H 1.080769 6.922519 4.803373 8.247815 3.149717 43 H 7.584384 1.081201 9.807966 2.945857 8.443392 44 H 3.135163 8.478622 5.778278 8.578909 1.081215 45 H 9.135350 2.738631 11.322592 2.164556 9.573018 46 H 7.325271 4.029003 8.748659 2.148144 7.001454 47 H 10.886298 5.076641 13.148501 3.409853 10.947114 48 H 9.441496 5.892848 11.027379 3.411069 8.806667 26 27 28 29 30 26 C 0.000000 27 C 2.417983 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717231 2.451728 2.451552 1.428556 32 H 6.810336 6.134387 8.076456 7.512748 8.386286 33 H 5.731803 4.911198 6.825729 6.150445 7.008281 34 H 7.024747 6.428152 8.244580 7.741021 8.563175 35 H 6.187792 4.660744 7.125650 5.841379 6.979727 36 H 7.661142 6.340288 8.715504 7.574318 8.680320 37 H 6.510404 5.573708 7.606912 6.817971 7.743734 38 H 6.874843 5.163891 7.721990 6.239904 7.448486 39 H 8.704048 6.881577 9.575413 7.946325 9.241482 40 H 11.149979 10.190649 12.375481 11.514719 12.545652 41 H 11.133053 9.363929 12.047882 10.426382 11.729312 42 H 9.279314 8.531220 10.408296 9.745034 10.622587 43 H 2.927576 4.311156 4.259460 5.312253 5.292643 44 H 9.750853 8.196907 10.477793 9.042903 10.156000 45 H 1.085283 3.406921 2.133552 3.878253 3.390363 46 H 3.396476 1.084716 3.876816 2.149173 3.398981 47 H 2.149330 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785035 0.000000 33 H 8.323155 3.301013 0.000000 34 H 9.926127 2.578042 1.778474 0.000000 35 H 8.218981 3.061665 4.289504 4.727682 0.000000 36 H 9.955226 2.501201 4.743098 4.520058 1.775665 37 H 9.049591 2.483882 4.905986 4.855767 1.774300 38 H 8.613677 4.033236 2.566669 3.473944 3.486925 39 H 10.381232 4.310311 4.507689 4.621311 3.490952 40 H 13.895300 4.521082 6.125993 4.662539 6.452657 41 H 12.859425 5.808509 6.569960 6.159500 5.525920 42 H 11.905764 4.726881 3.641068 2.544242 6.711909 43 H 6.626669 5.172337 4.590732 5.262997 5.934261 44 H 11.147550 6.857697 4.779903 5.184215 7.047445 45 H 4.583085 6.842675 5.943437 7.047629 6.647658 46 H 4.597652 5.563005 4.413056 5.915927 3.817371 47 H 2.673696 8.957251 7.720623 9.090503 8.141782 48 H 2.673388 8.041569 6.637131 8.267203 6.066302 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983416 4.821883 0.000000 39 H 3.133844 4.672219 2.394667 0.000000 40 H 4.961175 6.180773 6.006827 4.954205 0.000000 41 H 4.505161 6.274349 4.731614 2.501100 4.303187 42 H 6.195770 7.016070 4.496708 5.224869 4.234218 43 H 6.849204 5.674921 6.556642 8.261214 9.376046 44 H 7.091662 8.242639 3.647983 4.460040 6.724180 45 H 7.970178 6.712409 7.409533 9.223213 11.207140 46 H 5.513586 4.974277 4.242987 5.854049 9.416286 47 H 9.700426 8.515562 8.757512 10.637804 13.290365 48 H 7.821794 7.237511 6.324850 7.910431 11.839971 41 42 43 44 45 41 H 0.000000 42 H 5.989768 0.000000 43 H 10.432946 7.587134 0.000000 44 H 5.409272 4.166865 9.274807 0.000000 45 H 11.589685 9.337771 2.281238 10.236650 0.000000 46 H 8.334647 7.935834 4.777589 7.401186 4.298872 47 H 13.105038 11.246557 4.716187 11.429255 2.459454 48 H 10.351870 10.136470 6.332096 8.996108 4.963540 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865713 0.0628037 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1764588034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1221998484 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2454 879. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2266 83. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001118 -0.000001766 -0.000001692 2 9 0.000000710 -0.000001220 0.000000916 3 9 -0.000000860 0.000000842 0.000002664 4 8 -0.000000540 0.000000658 0.000000178 5 7 0.000000036 -0.000000769 0.000002734 6 7 0.000000263 -0.000000055 -0.000001471 7 7 0.000000027 0.000000212 0.000002480 8 7 0.000000616 -0.000000440 0.000003978 9 7 -0.000000860 0.000001236 -0.000003397 10 6 0.000000073 -0.000000285 0.000000952 11 6 0.000000070 0.000000067 -0.000000664 12 6 0.000000701 -0.000000636 0.000001176 13 6 -0.000000242 0.000000337 0.000000731 14 6 -0.000000369 0.000000364 -0.000001311 15 6 0.000000580 -0.000000651 -0.000000667 16 6 0.000000129 -0.000000445 0.000001633 17 6 -0.000000780 0.000001087 0.000001584 18 6 -0.000000004 -0.000000826 -0.000002055 19 6 0.000000185 -0.000000165 0.000001925 20 6 -0.000001138 0.000001284 0.000002062 21 6 0.000000863 -0.000001042 0.000003074 22 6 0.000001225 -0.000001618 -0.000001537 23 6 -0.000000215 0.000000809 0.000002080 24 6 0.000000498 -0.000000256 -0.000002184 25 6 -0.000000854 0.000000469 0.000003887 26 6 0.000000965 -0.000000723 -0.000002779 27 6 -0.000000437 0.000000726 -0.000002266 28 6 0.000000181 -0.000000399 -0.000003202 29 6 -0.000000313 0.000000954 -0.000001949 30 6 -0.000000192 0.000000591 -0.000003019 31 6 -0.000000983 0.000000765 -0.000002923 32 1 0.000000568 -0.000000724 -0.000000559 33 1 0.000000543 -0.000000730 0.000000939 34 1 0.000000867 -0.000001432 0.000001010 35 1 -0.000000718 0.000001115 -0.000001293 36 1 -0.000000571 0.000000854 -0.000000876 37 1 -0.000000243 0.000000397 -0.000002070 38 1 -0.000000606 0.000000894 0.000001351 39 1 -0.000001090 0.000001597 0.000001410 40 1 0.000000464 -0.000000688 0.000002017 41 1 -0.000001491 0.000002001 0.000002244 42 1 0.000001001 -0.000001361 0.000002960 43 1 0.000001638 -0.000002069 -0.000002251 44 1 -0.000000520 0.000000686 0.000004198 45 1 0.000001005 -0.000001489 -0.000003017 46 1 -0.000000653 0.000000949 -0.000001422 47 1 0.000000555 -0.000000756 -0.000003585 48 1 -0.000001201 0.000001654 -0.000001990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004198 RMS 0.000001470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000501 RMS 0.000000098 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 80 DE= 3.27D-11 DEPred=-2.51D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 2.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00117 0.00247 0.00335 0.00376 0.00636 Eigenvalues --- 0.00678 0.01016 0.01218 0.01479 0.01540 Eigenvalues --- 0.01822 0.01907 0.01921 0.02050 0.02062 Eigenvalues --- 0.02123 0.02130 0.02165 0.02172 0.02177 Eigenvalues --- 0.02183 0.02197 0.02206 0.02222 0.02227 Eigenvalues --- 0.02245 0.02256 0.02269 0.02274 0.02435 Eigenvalues --- 0.02483 0.02510 0.02774 0.03270 0.04059 Eigenvalues --- 0.04902 0.05110 0.05430 0.05621 0.05658 Eigenvalues --- 0.05682 0.05951 0.06281 0.06701 0.06958 Eigenvalues --- 0.07891 0.08488 0.08775 0.09199 0.12601 Eigenvalues --- 0.14068 0.14871 0.15552 0.15970 0.15998 Eigenvalues --- 0.16000 0.16005 0.16007 0.16013 0.16027 Eigenvalues --- 0.16054 0.16112 0.16219 0.16333 0.17306 Eigenvalues --- 0.17953 0.20286 0.20867 0.21840 0.22007 Eigenvalues --- 0.22524 0.22759 0.23155 0.23950 0.24217 Eigenvalues --- 0.24489 0.24751 0.24973 0.25010 0.25237 Eigenvalues --- 0.25404 0.25832 0.26084 0.26461 0.27560 Eigenvalues --- 0.28122 0.28726 0.30782 0.32035 0.32105 Eigenvalues --- 0.33036 0.33715 0.34282 0.34445 0.34453 Eigenvalues --- 0.34580 0.34725 0.34903 0.35277 0.35340 Eigenvalues --- 0.35366 0.35397 0.35466 0.35548 0.35566 Eigenvalues --- 0.35727 0.35933 0.35968 0.36199 0.36386 Eigenvalues --- 0.37512 0.41069 0.42021 0.42349 0.42852 Eigenvalues --- 0.43402 0.44604 0.45129 0.45641 0.45992 Eigenvalues --- 0.46573 0.46611 0.47246 0.47443 0.47730 Eigenvalues --- 0.48677 0.49396 0.49765 0.50112 0.52421 Eigenvalues --- 0.53217 0.53913 0.55499 0.56536 0.61216 Eigenvalues --- 0.63290 0.67101 1.26402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.16337162D-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: 0.35897 0.64103 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 -0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 -0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 0.00000 2.04982 R47 2.65198 -0.00000 -0.00000 0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 -0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 -0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 0.00000 -0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 -0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 -0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 -0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 -0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 -0.00000 0.00000 0.00000 1.90962 A14 1.91537 0.00000 0.00000 -0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 -0.00000 0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 -0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 -0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 -0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 -0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 -0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 -0.00000 0.00000 -0.00000 2.12105 A38 2.17841 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 -0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 -0.00000 -0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 -0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 -0.00000 0.00000 2.07478 A47 2.20619 -0.00000 -0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 -0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 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0.00000 0.00000 2.07375 A74 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 0.00000 -0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 0.00000 0.00000 -0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A79 2.10232 -0.00000 -0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 -0.00000 0.00000 0.00000 2.09323 A83 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A85 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D1 0.00514 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D2 -3.12650 -0.00000 -0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 -0.00000 -0.00001 0.00000 -0.00001 3.12622 D5 -2.85312 0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-5.297814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632901 2.627160 2 9 0 -3.562646 -1.018323 1.751362 3 9 0 -6.953609 -0.906261 -1.480907 4 8 0 -0.769908 0.275729 -1.203478 5 7 0 -2.138953 1.986191 0.764097 6 7 0 1.556368 -1.068364 0.257615 7 7 0 -1.855394 2.696725 -0.349229 8 7 0 -3.726575 3.486147 0.631572 9 7 0 8.613733 0.927724 -1.745976 10 6 0 -1.497856 -0.216102 -0.101695 11 6 0 -0.873057 -1.582471 0.305142 12 6 0 -1.381978 0.793745 1.068193 13 6 0 -2.971751 -0.418645 -0.466331 14 6 0 -0.802265 -2.536173 -0.888784 15 6 0 0.489351 -1.405865 0.914312 16 6 0 -3.934342 -0.803540 0.467692 17 6 0 -3.417777 -0.208097 -1.772175 18 6 0 2.655960 -0.964142 1.077936 19 6 0 -5.274486 -0.974062 0.158748 20 6 0 -4.752326 -0.368030 -2.134230 21 6 0 -3.261101 2.458876 1.325356 22 6 0 2.411910 -1.233567 2.402323 23 6 0 -5.660335 -0.748622 -1.156085 24 6 0 3.943106 -0.572113 0.491568 25 6 0 -2.836279 3.584670 -0.383287 26 6 0 5.139613 -0.644996 1.221768 27 6 0 3.982990 -0.109341 -0.832969 28 6 0 6.342531 -0.258793 0.652492 29 6 0 5.180524 0.278021 -1.414097 30 6 0 6.367944 0.206253 -0.671339 31 6 0 7.605681 0.603713 -1.263625 32 1 0 -1.531016 -2.008843 1.069239 33 1 0 -0.331489 1.063788 1.198754 34 1 0 -1.765604 0.383487 2.000924 35 1 0 -0.133805 -2.135178 -1.652089 36 1 0 -1.794014 -2.674803 -1.327289 37 1 0 -0.424443 -3.511192 -0.570304 38 1 0 -0.985482 1.225372 -1.277936 39 1 0 -2.686370 0.083345 -2.517769 40 1 0 -5.988713 -1.269679 0.918509 41 1 0 -5.088764 -0.202633 -3.151985 42 1 0 -3.687215 2.035999 2.224057 43 1 0 3.095208 -1.209208 3.239883 44 1 0 -2.900740 4.328110 -1.165699 45 1 0 5.137237 -1.017351 2.241172 46 1 0 3.057548 -0.056050 -1.396286 47 1 0 7.264154 -0.319506 1.222270 48 1 0 5.204193 0.637777 -2.437803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545646 4.266736 6.301764 0.000000 5 N 4.998342 3.468241 6.048738 2.944710 0.000000 6 N 2.562171 5.332738 8.687258 3.058257 4.821019 7 N 5.869792 4.596605 6.344604 2.787337 1.350837 8 N 7.094567 4.644465 5.845474 4.734562 2.188144 9 N 9.345232 12.817281 15.677242 9.421896 11.092389 10 C 3.815781 2.888034 5.669550 1.409160 2.451672 11 C 2.840281 3.105432 6.373410 2.395721 3.814247 12 C 3.593736 2.916441 6.358538 2.409037 1.444788 13 C 4.998380 2.372116 4.137913 2.423563 2.826790 14 C 3.952744 4.110225 6.391108 2.829642 4.997052 15 C 1.749184 4.155662 7.834815 2.983039 4.293785 16 C 5.235003 1.353551 3.594936 3.737817 3.330746 17 C 6.233250 3.618393 3.615851 2.751130 3.589285 18 C 2.536737 6.255199 9.944589 4.298686 5.638631 19 C 6.554719 2.338541 2.347876 4.869175 4.354436 20 C 7.394372 4.115342 2.358425 4.140094 4.557671 21 C 5.883993 3.516152 5.730085 4.167395 1.340768 22 C 1.712529 6.013768 10.143942 5.040213 5.810421 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623811 11.078841 5.079814 6.603835 25 C 7.016572 5.125610 6.190770 3.986438 2.087555 26 C 4.702764 8.726348 12.394302 6.453835 7.753072 27 C 4.966845 8.027556 10.984722 4.782844 6.664838 28 C 6.077139 9.994846 13.481764 7.370015 8.774280 29 C 6.285552 9.388486 12.191972 5.954159 7.825415 30 C 6.759512 10.294935 13.392418 7.157997 8.808857 31 C 8.184060 11.681297 14.638995 8.382224 10.048921 32 H 2.797433 2.360920 6.092902 3.311163 4.052530 33 H 3.241580 3.883419 7.410409 2.565924 2.075255 34 H 3.293320 2.292752 6.379812 3.357263 2.058590 35 H 4.400731 4.958609 6.931759 2.533446 5.181144 36 H 4.822407 3.917917 5.456442 3.125662 5.120326 37 H 3.893459 4.631722 7.088362 3.855000 5.911124 38 H 5.145156 4.566463 6.340630 0.976646 2.465611 39 H 6.426970 4.495221 4.501525 2.331781 3.832901 40 H 6.972902 2.577328 2.611570 5.841836 5.044321 41 H 8.347079 5.199730 2.601008 4.762145 5.369173 42 H 5.780778 3.093193 5.749173 4.832931 2.128633 43 H 2.449399 6.824892 11.106591 6.073517 6.613360 44 H 7.958260 6.126313 6.627499 4.578610 3.128740 45 H 4.435313 8.713660 12.651275 6.959312 8.009117 46 H 4.893348 7.393283 10.047552 3.846644 5.986788 47 H 6.780769 10.862223 14.484344 8.413364 9.692501 48 H 7.109454 9.856431 12.292756 6.111016 8.123557 6 7 8 9 10 6 N 0.000000 7 N 5.117058 0.000000 8 N 6.985192 2.255322 0.000000 9 N 7.602970 10.709010 12.825033 0.000000 10 C 3.191197 2.945110 4.383095 10.308066 0.000000 11 C 2.483680 4.438998 5.825806 10.025335 1.556552 12 C 3.571885 2.419616 3.596777 10.385169 1.549792 13 C 4.631425 3.311419 4.125840 11.733442 1.531781 14 C 3.005303 5.365019 6.865233 10.069478 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501105 4.152257 4.297841 12.858919 2.570165 17 C 5.440793 3.592187 4.418235 12.085033 2.544930 18 C 1.375824 5.982564 7.793656 6.859205 4.382383 19 C 6.832220 5.042114 4.744793 14.146639 3.860735 20 C 6.783141 4.579428 4.853505 13.434331 3.840033 21 C 6.065435 2.199277 1.324118 12.360793 3.507281 22 C 2.314955 6.420913 7.943064 7.768023 4.753063 23 C 7.360814 5.196057 4.986824 14.384267 4.326840 24 C 2.448983 6.709310 8.678311 5.391741 5.484776 25 C 6.430927 1.323533 1.353615 11.832965 4.039373 26 C 3.734766 7.909820 9.799181 4.832231 6.781703 27 C 2.828002 6.495748 8.631907 4.832480 5.530446 28 C 4.870184 8.771802 10.742994 3.509818 7.876693 29 C 4.212111 7.515865 9.685724 3.509869 6.824025 30 C 5.063484 8.598227 10.693671 2.592090 7.897701 31 C 6.457879 9.732871 11.845684 1.163535 9.213933 32 H 3.327939 4.925409 5.933545 10.929995 2.141520 33 H 2.999303 2.717540 4.209053 9.418437 2.165571 34 H 4.022747 3.298841 3.917529 11.048352 2.202771 35 H 2.764370 5.292315 7.051412 9.268743 2.819080 36 H 4.039508 5.460191 6.747535 11.021556 2.763150 37 H 3.252148 6.374537 7.830156 10.137791 3.497059 38 H 3.752352 1.945282 4.033722 9.615227 1.929745 39 H 5.199040 3.496118 4.751783 11.357860 2.709179 40 H 7.576645 5.867184 5.274228 15.005315 4.724261 41 H 7.518819 5.168791 5.456919 13.820745 4.711589 42 H 6.403056 3.227062 2.154179 12.973155 3.908244 43 H 3.358837 7.255791 8.682532 7.738177 5.766163 44 H 7.142378 2.102567 2.149672 12.020085 4.873403 45 H 4.093864 8.330752 10.071716 5.636195 7.082053 46 H 2.452287 5.728098 7.917304 5.653431 4.738490 47 H 5.836965 9.733109 11.645945 3.491050 8.862076 48 H 4.845908 7.644552 9.863716 3.491083 7.148704 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060893 0.000000 15 C 1.502808 2.892030 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827787 4.486794 17 C 3.560864 3.635362 1.395886 3.611263 4.890553 18 C 3.665174 4.403999 5.861183 4.277685 2.217226 19 C 4.445692 4.370796 2.449857 4.851626 5.829163 20 C 4.740689 4.792127 2.440265 4.674929 6.151901 21 C 4.803757 2.523866 3.402058 5.991562 5.401025 22 C 3.912916 4.503719 6.154437 4.781118 2.437232 23 C 5.074300 5.062672 2.795197 5.183400 6.522050 24 C 4.924530 5.527620 6.982576 5.318030 3.578027 25 C 5.570235 3.465695 4.006467 6.469734 6.135879 26 C 6.153963 6.680172 8.288253 6.583076 4.722117 27 C 5.200634 5.763060 6.971264 5.365752 4.115760 28 C 7.344215 7.806964 9.382600 7.655724 5.970264 29 C 6.562244 7.035209 8.236698 6.632451 5.501279 30 C 7.522309 7.964446 9.362822 7.679849 6.298498 31 C 8.895472 9.287169 10.656593 8.982925 7.708695 32 H 1.094783 2.806549 2.638641 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187979 2.617990 34 H 2.745415 1.088793 2.861041 4.219342 3.076902 35 H 2.163962 4.187656 3.522279 1.090995 2.739823 36 H 2.169374 4.235437 2.686738 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786057 3.728873 39 H 3.745914 3.881395 2.131158 3.614598 4.907355 40 H 5.161782 5.049964 3.426966 5.636449 6.479496 41 H 5.623865 5.704641 3.426534 5.379736 7.006989 42 H 4.969411 2.862400 3.711517 6.238387 5.568264 43 H 4.949662 5.364071 7.153252 5.830696 3.498206 44 H 6.419489 4.448443 4.798525 7.183221 6.978369 45 H 6.339653 6.867030 8.569989 6.883395 4.849159 46 H 4.546919 5.148320 6.111362 4.615921 3.708976 47 H 8.285553 8.718868 10.374727 8.627704 6.868258 48 H 7.027532 7.462839 8.476366 6.967851 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620444 6.751668 0.000000 19 C 1.385825 2.786133 7.983545 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439796 4.090476 6.840314 4.147260 4.709977 22 C 6.648507 7.243154 1.373373 8.011346 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880883 7.709710 1.467739 9.232352 9.085538 25 C 4.602856 4.080714 7.279530 5.198143 4.728728 26 C 9.106614 9.076535 2.508201 10.473383 10.449396 27 C 8.053433 7.460779 2.478558 9.350514 8.835494 28 C 10.292960 10.057097 3.777476 11.649485 11.440001 29 C 9.369722 8.619473 3.758539 10.646539 9.979854 30 C 10.414133 9.856159 4.267155 11.731512 11.230773 31 C 11.753721 11.065003 5.695684 13.054165 12.426688 32 H 2.755103 3.856967 4.315350 3.989152 4.830250 33 H 4.123338 4.468701 3.612748 5.446803 5.718626 34 H 2.909168 4.161241 4.713623 4.189130 5.156043 35 H 4.550914 3.809532 4.075187 5.572605 4.968502 36 H 3.362229 2.986497 5.339825 4.149037 3.837181 37 H 4.552824 4.616815 4.323545 5.521907 5.572782 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651540 1.083857 3.414797 41 H 3.846536 2.167049 8.857362 3.404489 1.084607 42 H 3.347965 4.591126 7.109874 3.980629 5.090037 43 H 7.567310 8.279005 2.219688 8.921909 9.548427 44 H 5.483623 4.605683 7.994920 5.958344 5.140054 45 H 9.245782 9.484203 2.740927 10.618019 10.833707 46 H 7.274592 6.488008 2.666022 8.525472 7.850862 47 H 11.234322 11.094267 4.655302 12.600675 12.476547 48 H 9.697015 8.688897 4.628180 10.915256 10.011796 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711891 8.835077 0.000000 24 C 7.860197 2.536349 9.745357 0.000000 25 C 2.089820 7.649740 5.229715 8.000267 0.000000 26 C 8.956380 3.029932 11.059104 1.403614 9.169575 27 C 7.983168 3.768195 9.669891 1.403619 7.768549 28 C 10.003411 4.411562 12.148238 2.425141 10.004779 29 C 9.139025 4.951281 10.892419 2.426003 8.733019 30 C 10.088589 5.212551 12.075854 2.799651 9.808894 31 C 11.323931 6.617404 13.335200 4.228206 10.894752 32 H 4.797844 4.233773 4.857108 5.688928 5.924604 33 H 3.247296 3.775269 6.101368 4.631247 3.889945 34 H 2.645779 4.497511 5.139776 5.981697 4.132600 35 H 6.304800 4.871532 5.719361 4.864117 6.452122 36 H 5.961839 5.803186 4.322952 6.375271 6.415485 37 H 6.876181 4.697764 5.948907 5.370404 7.496878 38 H 3.671117 5.579692 5.075997 5.536522 3.129238 39 H 4.554456 7.206527 3.375028 7.309972 4.103384 40 H 4.637619 8.530737 2.164087 9.965435 5.932724 41 H 5.520015 9.390062 2.146722 9.746110 5.204137 42 H 1.080769 6.922511 4.803402 8.247761 3.149717 43 H 7.584387 1.081201 9.807966 2.945854 8.443409 44 H 3.135163 8.478637 5.778292 8.578866 1.081215 45 H 9.135368 2.738635 11.322593 2.164555 9.573052 46 H 7.325129 4.028998 8.748648 2.148144 7.001300 47 H 10.886277 5.076643 13.148502 3.409853 10.947106 48 H 9.441344 5.892843 11.027369 3.411068 8.806497 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810333 6.134392 8.076454 7.512754 8.386289 33 H 5.731791 4.911096 6.825699 6.150342 7.008211 34 H 7.024733 6.428076 8.244553 7.740942 8.563119 35 H 6.187780 4.660791 7.125647 5.841426 6.979749 36 H 7.661135 6.340325 8.715504 7.574357 8.680341 37 H 6.510401 5.573782 7.606923 6.818048 7.743780 38 H 6.874851 5.163833 7.721987 6.239844 7.448452 39 H 8.704058 6.881573 9.575421 7.946321 9.241483 40 H 11.149970 10.190629 12.375469 11.514698 12.545635 41 H 11.133062 9.363934 12.047892 10.426387 11.729320 42 H 9.279289 8.531116 10.408251 9.744919 10.622500 43 H 2.927579 4.311147 4.259459 5.312243 5.292636 44 H 9.750848 8.196793 10.477765 9.042773 10.155914 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323080 3.301015 0.000000 34 H 9.926065 2.578044 1.778475 0.000000 35 H 8.219006 3.061664 4.289495 4.727679 0.000000 36 H 9.955250 2.501203 4.743093 4.520060 1.775665 37 H 9.049643 2.483879 4.905981 4.855764 1.774301 38 H 8.613638 4.033235 2.566673 3.473943 3.486924 39 H 10.381232 4.310304 4.507691 4.621307 3.490965 40 H 13.895282 4.521078 6.125993 4.662534 6.452675 41 H 12.859433 5.808502 6.569963 6.159496 5.525942 42 H 11.905666 4.726896 3.641062 2.544243 6.711926 43 H 6.626662 5.172336 4.590748 5.263002 5.934250 44 H 11.147449 6.857701 4.779904 5.184215 7.047453 45 H 4.583085 6.842666 5.943461 7.047643 6.647623 46 H 4.597652 5.563015 4.412918 5.915828 3.817452 47 H 2.673696 8.957248 7.720611 9.090491 8.141768 48 H 2.673387 8.041578 6.637002 8.267105 6.066370 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983406 4.821882 0.000000 39 H 3.133835 4.672219 2.394667 0.000000 40 H 4.961197 6.180780 6.006827 4.954205 0.000000 41 H 4.505165 6.274354 4.731614 2.501101 4.303187 42 H 6.195798 7.016086 4.496713 5.224889 4.234248 43 H 6.849198 5.674909 6.556668 8.261228 9.376036 44 H 7.091667 8.242645 3.647985 4.460053 6.724191 45 H 7.970150 6.712371 7.409562 9.223225 11.207134 46 H 5.513645 4.974386 4.242894 5.854038 9.416263 47 H 9.700416 8.515556 8.757521 10.637815 13.290356 48 H 7.821849 7.237613 6.324764 7.910422 11.839947 41 42 43 44 45 41 H 0.000000 42 H 5.989795 0.000000 43 H 10.432955 7.587129 0.000000 44 H 5.409290 4.166865 9.274828 0.000000 45 H 11.589693 9.337782 2.281253 10.236688 0.000000 46 H 8.334648 7.935703 4.777578 7.401029 4.298872 47 H 13.105050 11.246530 4.716189 11.429251 2.459456 48 H 10.351874 10.136325 6.332084 8.995929 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1767725096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1225136338 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3359 1629. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3358 2487. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001276 -0.000001726 -0.000001384 2 9 0.000000837 -0.000001205 0.000001035 3 9 -0.000000715 0.000000879 0.000002671 4 8 -0.000000556 0.000000748 0.000000543 5 7 0.000000130 -0.000000560 0.000002569 6 7 0.000000063 -0.000000197 -0.000001451 7 7 -0.000000043 0.000000228 0.000002561 8 7 0.000000334 -0.000000635 0.000004156 9 7 -0.000000832 0.000001204 -0.000003385 10 6 -0.000000074 0.000000010 0.000000594 11 6 0.000000149 -0.000000237 -0.000000626 12 6 0.000000534 -0.000000784 0.000001185 13 6 -0.000000261 0.000000255 0.000001155 14 6 -0.000000375 0.000000586 -0.000001267 15 6 0.000000555 -0.000000573 -0.000001151 16 6 0.000000268 -0.000000332 0.000001239 17 6 -0.000000764 0.000001109 0.000001571 18 6 0.000000399 -0.000000711 -0.000001884 19 6 0.000000117 -0.000000180 0.000001876 20 6 -0.000000961 0.000001347 0.000001973 21 6 0.000000608 -0.000000864 0.000003109 22 6 0.000001114 -0.000001590 -0.000001775 23 6 -0.000000522 0.000000668 0.000002250 24 6 0.000000296 -0.000000285 -0.000002184 25 6 -0.000000303 0.000000312 0.000003674 26 6 0.000000729 -0.000000745 -0.000002753 27 6 -0.000000374 0.000000610 -0.000002019 28 6 0.000000319 -0.000000300 -0.000003290 29 6 -0.000000451 0.000000967 -0.000002141 30 6 -0.000000269 0.000000502 -0.000002824 31 6 -0.000000763 0.000000857 -0.000003057 32 1 0.000000536 -0.000000735 -0.000000567 33 1 0.000000577 -0.000000792 0.000000883 34 1 0.000000950 -0.000001331 0.000001083 35 1 -0.000000753 0.000001061 -0.000001295 36 1 -0.000000575 0.000000837 -0.000000889 37 1 -0.000000217 0.000000349 -0.000002080 38 1 -0.000000592 0.000000827 0.000001300 39 1 -0.000001173 0.000001614 0.000001334 40 1 0.000000455 -0.000000685 0.000001990 41 1 -0.000001473 0.000002004 0.000002260 42 1 0.000001067 -0.000001488 0.000003009 43 1 0.000001554 -0.000002106 -0.000002211 44 1 -0.000000572 0.000000717 0.000004220 45 1 0.000001046 -0.000001438 -0.000003030 46 1 -0.000000681 0.000000926 -0.000001439 47 1 0.000000548 -0.000000741 -0.000003580 48 1 -0.000001162 0.000001622 -0.000001960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004220 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 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 19 81 DE= -4.18D-11 DEPred=-5.30D-11 R= 7.90D-01 Trust test= 7.90D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00096 0.00223 0.00347 0.00373 0.00644 Eigenvalues --- 0.00677 0.01022 0.01254 0.01477 0.01540 Eigenvalues --- 0.01821 0.01910 0.01922 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02165 0.02172 0.02179 Eigenvalues --- 0.02184 0.02197 0.02206 0.02222 0.02228 Eigenvalues --- 0.02245 0.02256 0.02270 0.02275 0.02440 Eigenvalues --- 0.02485 0.02512 0.02774 0.03265 0.04065 Eigenvalues --- 0.04902 0.05152 0.05441 0.05624 0.05660 Eigenvalues --- 0.05681 0.05959 0.06284 0.06707 0.06938 Eigenvalues --- 0.07886 0.08527 0.08788 0.09211 0.12654 Eigenvalues --- 0.14369 0.14909 0.15706 0.15973 0.15999 Eigenvalues --- 0.16000 0.16006 0.16007 0.16012 0.16032 Eigenvalues --- 0.16071 0.16116 0.16261 0.16336 0.17326 Eigenvalues --- 0.17965 0.20296 0.20908 0.21958 0.22077 Eigenvalues --- 0.22579 0.22775 0.23194 0.23942 0.24239 Eigenvalues --- 0.24535 0.24748 0.24973 0.25006 0.25258 Eigenvalues --- 0.25417 0.25868 0.26107 0.26462 0.27573 Eigenvalues --- 0.28099 0.28728 0.30798 0.32070 0.32322 Eigenvalues --- 0.33074 0.33746 0.34284 0.34453 0.34465 Eigenvalues --- 0.34585 0.34726 0.34889 0.35300 0.35341 Eigenvalues --- 0.35371 0.35410 0.35470 0.35551 0.35604 Eigenvalues --- 0.35735 0.35945 0.35992 0.36221 0.36427 Eigenvalues --- 0.37617 0.41204 0.42081 0.42361 0.43078 Eigenvalues --- 0.43413 0.44695 0.45158 0.45786 0.46083 Eigenvalues --- 0.46571 0.46868 0.47303 0.47457 0.47787 Eigenvalues --- 0.49153 0.49485 0.49799 0.50300 0.52361 Eigenvalues --- 0.53469 0.53940 0.55762 0.56645 0.61332 Eigenvalues --- 0.63315 0.67402 1.26419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.03625572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.81700 0.18300 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R4 2.53739 0.00000 -0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 -0.00000 0.00000 -0.00000 2.66293 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 -0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 0.00000 -0.00000 0.00000 0.00000 2.50112 R13 2.50222 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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 0.000011 0.000004 NO Predicted change in Energy=-3.065361D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632890 2.627162 2 9 0 -3.562649 -1.018329 1.751359 3 9 0 -6.953606 -0.906264 -1.480917 4 8 0 -0.769907 0.275737 -1.203472 5 7 0 -2.138961 1.986190 0.764105 6 7 0 1.556370 -1.068362 0.257615 7 7 0 -1.855401 2.696730 -0.349218 8 7 0 -3.726588 3.486141 0.631580 9 7 0 8.613739 0.927703 -1.745984 10 6 0 -1.497856 -0.216098 -0.101692 11 6 0 -0.873055 -1.582467 0.305142 12 6 0 -1.381982 0.793746 1.068199 13 6 0 -2.971751 -0.418643 -0.466332 14 6 0 -0.802262 -2.536167 -0.888786 15 6 0 0.489352 -1.405860 0.914312 16 6 0 -3.934342 -0.803542 0.467688 17 6 0 -3.417774 -0.208092 -1.772176 18 6 0 2.655962 -0.964138 1.077936 19 6 0 -5.274485 -0.974067 0.158741 20 6 0 -4.752322 -0.368026 -2.134233 21 6 0 -3.261113 2.458869 1.325361 22 6 0 2.411911 -1.233558 2.402324 23 6 0 -5.660332 -0.748623 -1.156091 24 6 0 3.943108 -0.572113 0.491566 25 6 0 -2.836289 3.584670 -0.383276 26 6 0 5.139614 -0.644984 1.221770 27 6 0 3.982995 -0.109357 -0.832976 28 6 0 6.342533 -0.258786 0.652493 29 6 0 5.180530 0.278000 -1.414105 30 6 0 6.367948 0.206243 -0.671344 31 6 0 7.605686 0.603697 -1.263632 32 1 0 -1.531014 -2.008842 1.069239 33 1 0 -0.331495 1.063791 1.198762 34 1 0 -1.765609 0.383484 2.000928 35 1 0 -0.133803 -2.135168 -1.652090 36 1 0 -1.794011 -2.674798 -1.327290 37 1 0 -0.424438 -3.511185 -0.570308 38 1 0 -0.985483 1.225380 -1.277928 39 1 0 -2.686367 0.083355 -2.517767 40 1 0 -5.988713 -1.269688 0.918501 41 1 0 -5.088758 -0.202627 -3.151988 42 1 0 -3.687228 2.035987 2.224059 43 1 0 3.095208 -1.209198 3.239884 44 1 0 -2.900750 4.328113 -1.165685 45 1 0 5.137236 -1.017326 2.241179 46 1 0 3.057555 -0.056074 -1.396295 47 1 0 7.264154 -0.319491 1.222274 48 1 0 5.204200 0.637744 -2.437816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454875 0.000000 3 F 8.771111 4.686017 0.000000 4 O 4.545641 4.266736 6.301764 0.000000 5 N 4.998336 3.468241 6.048737 2.944710 0.000000 6 N 2.562172 5.332741 8.687258 3.058258 4.821026 7 N 5.869786 4.596605 6.344604 2.787338 1.350837 8 N 7.094561 4.644462 5.845468 4.734561 2.188144 9 N 9.345233 12.817288 15.677242 9.421899 11.092407 10 C 3.815778 2.888034 5.669550 1.409160 2.451672 11 C 2.840281 3.105432 6.373410 2.395721 3.814247 12 C 3.593731 2.916441 6.358538 2.409036 1.444788 13 C 4.998379 2.372116 4.137913 2.423563 2.826789 14 C 3.952747 4.110223 6.391106 2.829643 4.997052 15 C 1.749184 4.155663 7.834816 2.983038 4.293786 16 C 5.235003 1.353551 3.594936 3.737816 3.330746 17 C 6.233249 3.618393 3.615851 2.751130 3.589284 18 C 2.536737 6.255202 9.944590 4.298684 5.638636 19 C 6.554720 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557670 21 C 5.883988 3.516149 5.730080 4.167394 1.340768 22 C 1.712529 6.013771 10.143943 5.040209 5.810420 23 C 7.505945 3.595314 1.342728 4.996781 4.854525 24 C 3.975737 7.623816 11.078841 5.079814 6.603844 25 C 7.016566 5.125609 6.190768 3.986439 2.087555 26 C 4.702765 8.726352 12.394303 6.453833 7.753076 27 C 4.966846 8.027562 10.984722 4.782849 6.664858 28 C 6.077140 9.994851 13.481764 7.370015 8.774287 29 C 6.285552 9.388493 12.191973 5.954164 7.825437 30 C 6.759513 10.294941 13.392419 7.158000 8.808872 31 C 8.184060 11.681303 14.638995 8.382227 10.048938 32 H 2.797434 2.360920 6.092904 3.311163 4.052529 33 H 3.241573 3.883419 7.410408 2.565923 2.075255 34 H 3.293315 2.292753 6.379812 3.357263 2.058590 35 H 4.400733 4.958606 6.931754 2.533447 5.181144 36 H 4.822409 3.917913 5.456439 3.125664 5.120325 37 H 3.893463 4.631721 7.088361 3.855000 5.911124 38 H 5.145150 4.566463 6.340631 0.976646 2.465612 39 H 6.426968 4.495221 4.501525 2.331781 3.832900 40 H 6.972904 2.577328 2.611570 5.841836 5.044321 41 H 8.347078 5.199730 2.601008 4.762145 5.369172 42 H 5.780774 3.093188 5.749167 4.832930 2.128633 43 H 2.449399 6.824895 11.106592 6.073513 6.613359 44 H 7.958254 6.126312 6.627497 4.578610 3.128740 45 H 4.435313 8.713663 12.651276 6.959308 8.009114 46 H 4.893349 7.393291 10.047553 3.846653 5.986814 47 H 6.780769 10.862226 14.484344 8.413362 9.692505 48 H 7.109455 9.856440 12.292757 6.111024 8.123584 6 7 8 9 10 6 N 0.000000 7 N 5.117064 0.000000 8 N 6.985198 2.255322 0.000000 9 N 7.602969 10.709029 12.825057 0.000000 10 C 3.191199 2.945110 4.383093 10.308071 0.000000 11 C 2.483680 4.438999 5.825804 10.025334 1.556552 12 C 3.571891 2.419616 3.596776 10.385182 1.549792 13 C 4.631426 3.311420 4.125836 11.733445 1.531781 14 C 3.005300 5.365020 6.865230 10.069471 2.546780 15 C 1.297568 4.891382 6.464191 8.861623 2.529189 16 C 5.501107 4.152257 4.297837 12.858923 2.570165 17 C 5.440793 3.592187 4.418230 12.085033 2.544930 18 C 1.375824 5.982567 7.793662 6.859205 4.382384 19 C 6.832222 5.042114 4.744788 14.146642 3.860734 20 C 6.783141 4.579429 4.853499 13.434331 3.840033 21 C 6.065442 2.199277 1.324117 12.360815 3.507279 22 C 2.314956 6.420911 7.943064 7.768023 4.753062 23 C 7.360814 5.196057 4.986818 14.384267 4.326840 24 C 2.448983 6.709318 8.678322 5.391741 5.484778 25 C 6.430933 1.323533 1.353615 11.832987 4.039373 26 C 3.734766 7.909822 9.799186 4.832231 6.781703 27 C 2.828001 6.495769 8.631929 4.832480 5.530452 28 C 4.870185 8.771808 10.743003 3.509818 7.876695 29 C 4.212111 7.515887 9.685750 3.509869 6.824032 30 C 5.063484 8.598241 10.693690 2.592090 7.897706 31 C 6.457879 9.732888 11.845706 1.163535 9.213938 32 H 3.327938 4.925409 5.933543 10.929995 2.141520 33 H 2.999311 2.717539 4.209054 9.418453 2.165571 34 H 4.022753 3.298841 3.917529 11.048366 2.202771 35 H 2.764369 5.292317 7.051409 9.268737 2.819079 36 H 4.039506 5.460192 6.747532 11.021551 2.763151 37 H 3.252144 6.374539 7.830153 10.137780 3.497059 38 H 3.752354 1.945284 4.033722 9.615235 1.929745 39 H 5.199040 3.496118 4.751779 11.357859 2.709179 40 H 7.576647 5.867184 5.274224 15.005319 4.724260 41 H 7.518818 5.168791 5.456913 13.820743 4.711589 42 H 6.403062 3.227062 2.154179 12.973177 3.908242 43 H 3.358837 7.255787 8.682532 7.738179 5.766161 44 H 7.142384 2.102567 2.149672 12.020108 4.873402 45 H 4.093865 8.330746 10.071713 5.636194 7.082052 46 H 2.452285 5.728126 7.917333 5.653431 4.738499 47 H 5.836966 9.733111 11.645951 3.491050 8.862076 48 H 4.845907 7.644582 9.863749 3.491083 7.148712 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060891 0.000000 15 C 1.502808 2.892031 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827785 4.486795 17 C 3.560864 3.635362 1.395886 3.611263 4.890553 18 C 3.665174 4.404003 5.861184 4.277684 2.217225 19 C 4.445692 4.370796 2.449857 4.851624 5.829164 20 C 4.740689 4.792126 2.440265 4.674928 6.151900 21 C 4.803755 2.523866 3.402054 5.991559 5.401026 22 C 3.912916 4.503719 6.154436 4.781119 2.437232 23 C 5.074300 5.062672 2.795197 5.183398 6.522051 24 C 4.924530 5.527628 6.982578 5.318027 3.578027 25 C 5.570234 3.465695 4.006465 6.469734 6.135879 26 C 6.153963 6.680175 8.288254 6.583077 4.722118 27 C 5.200634 5.763076 6.971268 5.365744 4.115760 28 C 7.344215 7.806970 9.382601 7.655723 5.970264 29 C 6.562244 7.035226 8.236703 6.632443 5.501278 30 C 7.522309 7.964458 9.362825 7.679844 6.298498 31 C 8.895472 9.287181 10.656596 8.982920 7.708694 32 H 1.094783 2.806548 2.638642 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187980 2.617992 34 H 2.745415 1.088793 2.861042 4.219342 3.076904 35 H 2.163962 4.187656 3.522276 1.090995 2.739824 36 H 2.169374 4.235437 2.686736 1.093193 3.442199 37 H 2.165092 4.704682 4.007921 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786058 3.728871 39 H 3.745915 3.881395 2.131158 3.614599 4.907354 40 H 5.161782 5.049964 3.426966 5.636446 6.479497 41 H 5.623866 5.704641 3.426534 5.379735 7.006989 42 H 4.969408 2.862400 3.711512 6.238383 5.568265 43 H 4.949662 5.364069 7.153251 5.830698 3.498206 44 H 6.419489 4.448443 4.798524 7.183221 6.978369 45 H 6.339654 6.867028 8.569988 6.883400 4.849160 46 H 4.546917 5.148341 6.111367 4.615908 3.708975 47 H 8.285554 8.718871 10.374727 8.627705 6.868259 48 H 7.027531 7.462860 8.476372 6.967840 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620446 6.751667 0.000000 19 C 1.385825 2.786133 7.983546 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439792 4.090472 6.840320 4.147255 4.709972 22 C 6.648508 7.243153 1.373373 8.011348 8.523833 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880885 7.709710 1.467739 9.232355 9.085537 25 C 4.602855 4.080712 7.279534 5.198141 4.728725 26 C 9.106616 9.076534 2.508201 10.473385 10.449395 27 C 8.053437 7.460780 2.478558 9.350517 8.835494 28 C 10.292963 10.057096 3.777477 11.649487 11.439999 29 C 9.369727 8.619474 3.758539 10.646543 9.979854 30 C 10.414137 9.856159 4.267155 11.731515 11.230772 31 C 11.753725 11.065003 5.695684 13.054168 12.426688 32 H 2.755104 3.856968 4.315350 3.989154 4.830252 33 H 4.123338 4.468700 3.612754 5.446804 5.718625 34 H 2.909169 4.161241 4.713628 4.189130 5.156044 35 H 4.550911 3.809529 4.075186 5.572601 4.968498 36 H 3.362225 2.986498 5.339825 4.149033 3.837181 37 H 4.552823 4.616815 4.323542 5.521906 5.572781 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524323 3.870426 2.149189 40 H 2.154289 3.869942 8.651542 1.083857 3.414797 41 H 3.846535 2.167049 8.857361 3.404489 1.084607 42 H 3.347960 4.591121 7.109881 3.980622 5.090032 43 H 7.567312 8.279004 2.219688 8.921911 9.548426 44 H 5.483622 4.605681 7.994924 5.958342 5.140051 45 H 9.245783 9.484202 2.740928 10.618020 10.833706 46 H 7.274597 6.488011 2.666022 8.525476 7.850863 47 H 11.234323 11.094266 4.655302 12.600676 12.476546 48 H 9.697021 8.688899 4.628180 10.915260 10.011797 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711886 8.835077 0.000000 24 C 7.860208 2.536350 9.745358 0.000000 25 C 2.089820 7.649738 5.229713 8.000276 0.000000 26 C 8.956386 3.029932 11.059105 1.403614 9.169578 27 C 7.983189 3.768196 9.669893 1.403619 7.768571 28 C 10.003421 4.411562 12.148238 2.425141 10.004786 29 C 9.139049 4.951282 10.892420 2.426003 8.733044 30 C 10.088606 5.212552 12.075855 2.799651 9.808911 31 C 11.323951 6.617405 13.335201 4.228206 10.894773 32 H 4.797842 4.233773 4.857110 5.688928 5.924603 33 H 3.247296 3.775268 6.101368 4.631257 3.889945 34 H 2.645779 4.497512 5.139777 5.981705 4.132600 35 H 6.304797 4.871533 5.719357 4.864114 6.452122 36 H 5.961836 5.803187 4.322950 6.375269 6.415485 37 H 6.876179 4.697766 5.948906 5.370398 7.496877 38 H 3.671117 5.579688 5.075997 5.536524 3.129238 39 H 4.554453 7.206525 3.375028 7.309970 4.103382 40 H 4.637615 8.530740 2.164087 9.965438 5.932722 41 H 5.520010 9.390061 2.146722 9.746108 5.204134 42 H 1.080769 6.922514 4.803396 8.247772 3.149717 43 H 7.584387 1.081201 9.807967 2.945855 8.443407 44 H 3.135163 8.478635 5.778290 8.578875 1.081215 45 H 9.135366 2.738635 11.322593 2.164556 9.573047 46 H 7.325156 4.028999 8.748650 2.148144 7.001330 47 H 10.886283 5.076642 13.148502 3.409853 10.947109 48 H 9.441373 5.892844 11.027370 3.411068 8.806530 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810334 6.134392 8.076454 7.512753 8.386288 33 H 5.731794 4.911116 6.825706 6.150363 7.008225 34 H 7.024737 6.428091 8.244559 7.740958 8.563131 35 H 6.187782 4.660782 7.125647 5.841417 6.979745 36 H 7.661136 6.340318 8.715504 7.574350 8.680336 37 H 6.510401 5.573768 7.606920 6.818033 7.743771 38 H 6.874850 5.163844 7.721988 6.239855 7.448459 39 H 8.704056 6.881573 9.575419 7.946321 9.241483 40 H 11.149972 10.190633 12.375472 11.514703 12.545639 41 H 11.133061 9.363932 12.047890 10.426386 11.729318 42 H 9.279295 8.531136 10.408262 9.744942 10.622518 43 H 2.927578 4.311149 4.259460 5.312245 5.292637 44 H 9.750850 8.196815 10.477772 9.042799 10.155932 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323095 3.301015 0.000000 34 H 9.926078 2.578043 1.778475 0.000000 35 H 8.219001 3.061664 4.289497 4.727679 0.000000 36 H 9.955244 2.501203 4.743094 4.520059 1.775665 37 H 9.049632 2.483880 4.905982 4.855764 1.774301 38 H 8.613645 4.033235 2.566672 3.473943 3.486925 39 H 10.381231 4.310306 4.507690 4.621308 3.490963 40 H 13.895285 4.521079 6.125993 4.662535 6.452671 41 H 12.859431 5.808504 6.569962 6.159497 5.525938 42 H 11.905686 4.726892 3.641064 2.544243 6.711922 43 H 6.626663 5.172336 4.590746 5.263002 5.934252 44 H 11.147469 6.857701 4.779904 5.184215 7.047453 45 H 4.583085 6.842667 5.943458 7.047642 6.647629 46 H 4.597651 5.563014 4.412944 5.915847 3.817437 47 H 2.673696 8.957248 7.720615 9.090495 8.141770 48 H 2.673387 8.041577 6.637028 8.267124 6.066357 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983408 4.821882 0.000000 39 H 3.133838 4.672219 2.394667 0.000000 40 H 4.961192 6.180778 6.006827 4.954205 0.000000 41 H 4.505165 6.274354 4.731614 2.501101 4.303187 42 H 6.195792 7.016082 4.496712 5.224884 4.234242 43 H 6.849199 5.674911 6.556663 8.261226 9.376039 44 H 7.091667 8.242645 3.647985 4.460052 6.724189 45 H 7.970155 6.712377 7.409557 9.223222 11.207136 46 H 5.513635 4.974366 4.242910 5.854039 9.416267 47 H 9.700417 8.515556 8.757519 10.637812 13.290358 48 H 7.821839 7.237594 6.324780 7.910423 11.839952 41 42 43 44 45 41 H 0.000000 42 H 5.989789 0.000000 43 H 10.432954 7.587131 0.000000 44 H 5.409287 4.166864 9.274824 0.000000 45 H 11.589691 9.337782 2.281250 10.236682 0.000000 46 H 8.334648 7.935728 4.777580 7.401059 4.298872 47 H 13.105047 11.246538 4.716189 11.429254 2.459456 48 H 10.351873 10.136353 6.332086 8.995964 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1766579528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1223990646 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 483. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2985 210. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001226 -0.000001739 -0.000001447 2 9 0.000000831 -0.000001199 0.000001006 3 9 -0.000000687 0.000000881 0.000002687 4 8 -0.000000574 0.000000779 0.000000518 5 7 0.000000374 -0.000000633 0.000002404 6 7 0.000000211 -0.000000140 -0.000001376 7 7 -0.000000156 0.000000202 0.000002604 8 7 0.000000346 -0.000000422 0.000003987 9 7 -0.000000797 0.000001245 -0.000003402 10 6 0.000000002 0.000000002 0.000000623 11 6 0.000000156 -0.000000185 -0.000000569 12 6 0.000000507 -0.000000723 0.000001170 13 6 -0.000000184 0.000000275 0.000001124 14 6 -0.000000372 0.000000538 -0.000001267 15 6 0.000000436 -0.000000632 -0.000001081 16 6 0.000000224 -0.000000385 0.000001417 17 6 -0.000000842 0.000001113 0.000001465 18 6 0.000000494 -0.000000707 -0.000001874 19 6 0.000000097 -0.000000171 0.000001863 20 6 -0.000001003 0.000001328 0.000002017 21 6 0.000000604 -0.000000871 0.000003117 22 6 0.000001182 -0.000001554 -0.000001927 23 6 -0.000000489 0.000000703 0.000002146 24 6 0.000000249 -0.000000297 -0.000002191 25 6 -0.000000355 0.000000228 0.000003800 26 6 0.000000590 -0.000000779 -0.000002796 27 6 -0.000000413 0.000000584 -0.000001899 28 6 0.000000308 -0.000000402 -0.000003065 29 6 -0.000000690 0.000000975 -0.000002214 30 6 -0.000000307 0.000000501 -0.000002822 31 6 -0.000000556 0.000000899 -0.000003153 32 1 0.000000530 -0.000000732 -0.000000582 33 1 0.000000557 -0.000000799 0.000000883 34 1 0.000000933 -0.000001367 0.000001120 35 1 -0.000000734 0.000001074 -0.000001318 36 1 -0.000000590 0.000000839 -0.000000893 37 1 -0.000000221 0.000000356 -0.000002078 38 1 -0.000000596 0.000000813 0.000001304 39 1 -0.000001157 0.000001607 0.000001343 40 1 0.000000451 -0.000000682 0.000001998 41 1 -0.000001460 0.000001997 0.000002286 42 1 0.000001014 -0.000001527 0.000003119 43 1 0.000001546 -0.000002102 -0.000002227 44 1 -0.000000562 0.000000698 0.000004234 45 1 0.000001058 -0.000001440 -0.000003053 46 1 -0.000000635 0.000000941 -0.000001425 47 1 0.000000592 -0.000000743 -0.000003583 48 1 -0.000001141 0.000001657 -0.000001996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004234 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000022 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 82 DE= -3.64D-11 DEPred=-3.07D-12 R= 1.19D+01 Trust test= 1.19D+01 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00120 0.00240 0.00333 0.00371 0.00635 Eigenvalues --- 0.00676 0.01017 0.01231 0.01478 0.01540 Eigenvalues --- 0.01822 0.01906 0.01921 0.02050 0.02062 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02178 Eigenvalues --- 0.02184 0.02197 0.02206 0.02222 0.02227 Eigenvalues --- 0.02245 0.02256 0.02269 0.02273 0.02438 Eigenvalues --- 0.02483 0.02511 0.02774 0.03269 0.04063 Eigenvalues --- 0.04904 0.05128 0.05429 0.05622 0.05659 Eigenvalues --- 0.05682 0.05955 0.06283 0.06701 0.06958 Eigenvalues --- 0.07887 0.08506 0.08787 0.09205 0.12600 Eigenvalues --- 0.14088 0.14882 0.15634 0.15969 0.15997 Eigenvalues --- 0.16000 0.16005 0.16007 0.16011 0.16030 Eigenvalues --- 0.16071 0.16116 0.16227 0.16335 0.17314 Eigenvalues --- 0.17948 0.20300 0.20869 0.21911 0.22029 Eigenvalues --- 0.22540 0.22769 0.23165 0.23976 0.24223 Eigenvalues --- 0.24517 0.24742 0.24970 0.25007 0.25266 Eigenvalues --- 0.25402 0.25848 0.26110 0.26455 0.27568 Eigenvalues --- 0.28118 0.28722 0.30801 0.32060 0.32181 Eigenvalues --- 0.33068 0.33732 0.34281 0.34453 0.34454 Eigenvalues --- 0.34586 0.34730 0.34892 0.35289 0.35341 Eigenvalues --- 0.35369 0.35390 0.35467 0.35550 0.35578 Eigenvalues --- 0.35736 0.35941 0.35983 0.36211 0.36388 Eigenvalues --- 0.37741 0.41145 0.42116 0.42353 0.42895 Eigenvalues --- 0.43414 0.44658 0.45121 0.45717 0.45989 Eigenvalues --- 0.46562 0.46696 0.47232 0.47442 0.47761 Eigenvalues --- 0.48898 0.49429 0.49727 0.50152 0.52343 Eigenvalues --- 0.53336 0.53921 0.55542 0.56569 0.61305 Eigenvalues --- 0.63292 0.67163 1.26415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-9.78275905D-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= 1.19971333D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 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2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 -0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00784 D104 -3.12119 0.00000 0.00000 0.00001 0.00001 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.003805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632917 2.627161 2 9 0 -3.562642 -1.018307 1.751371 3 9 0 -6.953617 -0.906256 -1.480887 4 8 0 -0.769909 0.275708 -1.203491 5 7 0 -2.138938 1.986192 0.764076 6 7 0 1.556364 -1.068368 0.257617 7 7 0 -1.855378 2.696717 -0.349256 8 7 0 -3.726549 3.486158 0.631547 9 7 0 8.613721 0.927766 -1.745958 10 6 0 -1.497855 -0.216111 -0.101701 11 6 0 -0.873060 -1.582479 0.305145 12 6 0 -1.381967 0.793745 1.068178 13 6 0 -2.971753 -0.418650 -0.466330 14 6 0 -0.802272 -2.536190 -0.888774 15 6 0 0.489348 -1.405874 0.914314 16 6 0 -3.934341 -0.803533 0.467700 17 6 0 -3.417782 -0.208112 -1.772174 18 6 0 2.655957 -0.964150 1.077937 19 6 0 -5.274488 -0.974052 0.158763 20 6 0 -4.752333 -0.368042 -2.134222 21 6 0 -3.261080 2.458889 1.325336 22 6 0 2.411909 -1.233581 2.402324 23 6 0 -5.660340 -0.748620 -1.156070 24 6 0 3.943101 -0.572113 0.491571 25 6 0 -2.836257 3.584668 -0.383317 26 6 0 5.139615 -0.645043 1.221754 27 6 0 3.982976 -0.109284 -0.832947 28 6 0 6.342532 -0.258829 0.652482 29 6 0 5.180508 0.278089 -1.414070 30 6 0 6.367935 0.206274 -0.671329 31 6 0 7.605670 0.603746 -1.263611 32 1 0 -1.531021 -2.008844 1.069246 33 1 0 -0.331477 1.063783 1.198734 34 1 0 -1.765592 0.383495 2.000914 35 1 0 -0.133810 -2.135203 -1.652081 36 1 0 -1.794022 -2.674819 -1.327278 37 1 0 -0.424454 -3.511208 -0.570287 38 1 0 -0.985478 1.225352 -1.277954 39 1 0 -2.686377 0.083321 -2.517773 40 1 0 -5.988713 -1.269658 0.918530 41 1 0 -5.088774 -0.202652 -3.151977 42 1 0 -3.687193 2.036021 2.224041 43 1 0 3.095208 -1.209221 3.239882 44 1 0 -2.900715 4.328103 -1.165733 45 1 0 5.137245 -1.017447 2.241141 46 1 0 3.057528 -0.055957 -1.396251 47 1 0 7.264160 -0.319580 1.222247 48 1 0 5.204170 0.637891 -2.437760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545656 4.266737 6.301764 0.000000 5 N 4.998353 3.468241 6.048739 2.944710 0.000000 6 N 2.562172 5.332732 8.687258 3.058255 4.821005 7 N 5.869804 4.596606 6.344608 2.787336 1.350837 8 N 7.094577 4.644468 5.845481 4.734562 2.188144 9 N 9.345231 12.817267 15.677242 9.421888 11.092349 10 C 3.815787 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105432 6.373410 2.395722 3.814246 12 C 3.593746 2.916441 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826791 14 C 3.952738 4.110229 6.391113 2.829641 4.997052 15 C 1.749184 4.155658 7.834815 2.983043 4.293783 16 C 5.235002 1.353551 3.594936 3.737816 3.330747 17 C 6.233253 3.618393 3.615851 2.751129 3.589286 18 C 2.536736 6.255191 9.944588 4.298688 5.638620 19 C 6.554717 2.338541 2.347876 4.869175 4.354437 20 C 7.394373 4.115342 2.358425 4.140093 4.557673 21 C 5.884003 3.516154 5.730089 4.167395 1.340768 22 C 1.712529 6.013763 10.143941 5.040221 5.810422 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623802 11.078840 5.079813 6.603815 25 C 7.016583 5.125612 6.190776 3.986439 2.087555 26 C 4.702764 8.726345 12.394303 6.453842 7.753076 27 C 4.966843 8.027538 10.984719 4.782827 6.664782 28 C 6.077139 9.994841 13.481765 7.370019 8.774275 29 C 6.285550 9.388468 12.191970 5.954143 7.825358 30 C 6.759511 10.294923 13.392418 7.157991 8.808824 31 C 8.184058 11.681283 14.638995 8.382217 10.048884 32 H 2.797431 2.360920 6.092899 3.311163 4.052530 33 H 3.241594 3.883418 7.410409 2.565925 2.075255 34 H 3.293327 2.292751 6.379811 3.357263 2.058590 35 H 4.400726 4.958612 6.931766 2.533445 5.181144 36 H 4.822402 3.917924 5.456448 3.125658 5.120327 37 H 3.893449 4.631725 7.088366 3.854999 5.911124 38 H 5.145166 4.566464 6.340632 0.976647 2.465610 39 H 6.426974 4.495221 4.501526 2.331779 3.832902 40 H 6.972898 2.577328 2.611571 5.841835 5.044322 41 H 8.347080 5.199730 2.601008 4.762144 5.369175 42 H 5.780786 3.093194 5.749175 4.832932 2.128633 43 H 2.449400 6.824887 11.106589 6.073526 6.613362 44 H 7.958272 6.126315 6.627507 4.578610 3.128740 45 H 4.435313 8.713662 12.651276 6.959325 8.009145 46 H 4.893346 7.393260 10.047547 3.846614 5.986705 47 H 6.780769 10.862220 14.484346 8.413373 9.692510 48 H 7.109452 9.856409 12.292753 6.110991 8.123478 6 7 8 9 10 6 N 0.000000 7 N 5.117044 0.000000 8 N 6.985178 2.255322 0.000000 9 N 7.602970 10.708968 12.824982 0.000000 10 C 3.191191 2.945110 4.383096 10.308055 0.000000 11 C 2.483681 4.438998 5.825807 10.025337 1.556551 12 C 3.571871 2.419616 3.596777 10.385139 1.549792 13 C 4.631422 3.311422 4.125843 11.733435 1.531781 14 C 3.005308 5.365019 6.865236 10.069493 2.546780 15 C 1.297568 4.891380 6.464188 8.861623 2.529189 16 C 5.501101 4.152259 4.297845 12.858909 2.570165 17 C 5.440792 3.592190 4.418240 12.085031 2.544930 18 C 1.375824 5.982555 7.793644 6.859204 4.382380 19 C 6.832218 5.042116 4.744798 14.146633 3.860735 20 C 6.783142 4.579432 4.853511 13.434332 3.840033 21 C 6.065421 2.199277 1.324118 12.360748 3.507282 22 C 2.314956 6.420916 7.943064 7.768020 4.753066 23 C 7.360813 5.196060 4.986830 14.384264 4.326840 24 C 2.448983 6.709291 8.678288 5.391741 5.484770 25 C 6.430914 1.323533 1.353615 11.832916 4.039375 26 C 3.734763 7.909826 9.799186 4.832231 6.781705 27 C 2.828006 6.495688 8.631844 4.832480 5.530428 28 C 4.870183 8.771799 10.742987 3.509818 7.876692 29 C 4.212114 7.515802 9.685656 3.509869 6.824007 30 C 5.063484 8.598192 10.693631 2.592090 7.897692 31 C 6.457880 9.732831 11.845638 1.163535 9.213923 32 H 3.327939 4.925409 5.933547 10.929997 2.141520 33 H 2.999285 2.717539 4.209053 9.418401 2.165571 34 H 4.022733 3.298841 3.917530 11.048322 2.202771 35 H 2.764375 5.292315 7.051414 9.268759 2.819080 36 H 4.039512 5.460191 6.747540 11.021571 2.763150 37 H 3.252158 6.374538 7.830158 10.137816 3.497060 38 H 3.752345 1.945282 4.033722 9.615207 1.929746 39 H 5.199041 3.496121 4.751786 11.357861 2.709178 40 H 7.576642 5.867186 5.274233 15.005307 4.724260 41 H 7.518820 5.168795 5.456925 13.820749 4.711589 42 H 6.403042 3.227062 2.154179 12.973111 3.908245 43 H 3.358837 7.255795 8.682533 7.738172 5.766166 44 H 7.142365 2.102567 2.149672 12.020033 4.873404 45 H 4.093858 8.330782 10.071748 5.636195 7.082061 46 H 2.452295 5.728006 7.917213 5.653431 4.738462 47 H 5.836962 9.733120 11.645955 3.491050 8.862079 48 H 4.845912 7.644464 9.863621 3.491083 7.148680 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892026 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827791 4.486792 17 C 3.560864 3.635362 1.395886 3.611266 4.890554 18 C 3.665174 4.403989 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851631 5.829162 20 C 4.740689 4.792127 2.440265 4.674933 6.151901 21 C 4.803757 2.523866 3.402060 5.991564 5.401022 22 C 3.912916 4.503720 6.154437 4.781117 2.437232 23 C 5.074300 5.062672 2.795197 5.183404 6.522050 24 C 4.924530 5.527603 6.982573 5.318037 3.578027 25 C 5.570235 3.465695 4.006470 6.469736 6.135878 26 C 6.153960 6.680174 8.288255 6.583068 4.722115 27 C 5.200639 5.763016 6.971253 5.365779 4.115763 28 C 7.344213 7.806958 9.382600 7.655721 5.970262 29 C 6.562248 7.035164 8.236687 6.632478 5.501281 30 C 7.522310 7.964420 9.362816 7.679861 6.298498 31 C 8.895473 9.287140 10.656586 8.982939 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187976 2.617986 34 H 2.745414 1.088793 2.861041 4.219342 3.076897 35 H 2.163962 4.187653 3.522283 1.090995 2.739823 36 H 2.169374 4.235438 2.686741 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703103 3.786057 3.728874 39 H 3.745914 3.881395 2.131157 3.614599 4.907356 40 H 5.161782 5.049963 3.426966 5.636454 6.479494 41 H 5.623865 5.704641 3.426534 5.379739 7.006990 42 H 4.969411 2.862401 3.711518 6.238390 5.568260 43 H 4.949662 5.364072 7.153252 5.830695 3.498206 44 H 6.419490 4.448443 4.798529 7.183223 6.978368 45 H 6.339646 6.867050 8.569994 6.883372 4.849154 46 H 4.546927 5.148254 6.111344 4.615967 3.708980 47 H 8.285550 8.718873 10.374729 8.627693 6.868255 48 H 7.027538 7.462780 8.476351 6.967890 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620439 6.751669 0.000000 19 C 1.385825 2.786133 7.983541 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439799 4.090479 6.840302 4.147262 4.709980 22 C 6.648504 7.243157 1.373373 8.011343 8.523836 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880877 7.709710 1.467739 9.232348 9.085538 25 C 4.602860 4.080719 7.279520 5.198148 4.728734 26 C 9.106613 9.076539 2.508201 10.473382 10.449399 27 C 8.053420 7.460773 2.478558 9.350505 8.835491 28 C 10.292957 10.057100 3.777476 11.649483 11.440003 29 C 9.369709 8.619468 3.758539 10.646530 9.979852 30 C 10.414125 9.856158 4.267154 11.731506 11.230773 31 C 11.753712 11.065002 5.695683 13.054159 12.426689 32 H 2.755101 3.856964 4.315350 3.989150 4.830248 33 H 4.123338 4.468701 3.612736 5.446804 5.718626 34 H 2.909167 4.161241 4.713611 4.189129 5.156043 35 H 4.550919 3.809538 4.075188 5.572611 4.968509 36 H 3.362235 2.986499 5.339827 4.149044 3.837185 37 H 4.552827 4.616816 4.323550 5.521911 5.572784 38 H 3.982396 2.866213 4.858414 5.029626 4.178672 39 H 3.355141 1.084345 6.524327 3.870426 2.149189 40 H 2.154289 3.869942 8.651535 1.083857 3.414797 41 H 3.846536 2.167049 8.857364 3.404489 1.084607 42 H 3.347967 4.591127 7.109862 3.980630 5.090039 43 H 7.567307 8.279008 2.219687 8.921906 9.548428 44 H 5.483627 4.605689 7.994911 5.958349 5.140061 45 H 9.245784 9.484208 2.740926 10.618020 10.833710 46 H 7.274574 6.487998 2.666023 8.525459 7.850856 47 H 11.234321 11.094272 4.655301 12.600675 12.476551 48 H 9.696999 8.688888 4.628180 10.915244 10.011792 21 22 23 24 25 21 C 0.000000 22 C 6.853980 0.000000 23 C 4.711894 8.835076 0.000000 24 C 7.860175 2.536349 9.745355 0.000000 25 C 2.089820 7.649742 5.229721 8.000246 0.000000 26 C 8.956383 3.029934 11.059105 1.403614 9.169582 27 C 7.983110 3.768192 9.669886 1.403619 7.768486 28 C 10.003404 4.411562 12.148238 2.425141 10.004774 29 C 9.138963 4.951278 10.892414 2.426002 8.732951 30 C 10.088552 5.212549 12.075852 2.799651 9.808855 31 C 11.323890 6.617402 13.335198 4.228206 10.894708 32 H 4.797846 4.233772 4.857105 5.688929 5.924605 33 H 3.247295 3.775271 6.101368 4.631225 3.889944 34 H 2.645780 4.497508 5.139776 5.981678 4.132600 35 H 6.304801 4.871530 5.719368 4.864123 6.452124 36 H 5.961843 5.803185 4.322958 6.375277 6.415488 37 H 6.876183 4.697761 5.948910 5.370415 7.496879 38 H 3.671117 5.579698 5.075999 5.536513 3.129238 39 H 4.554458 7.206532 3.375028 7.309973 4.103388 40 H 4.637622 8.530732 2.164087 9.965429 5.932728 41 H 5.520018 9.390065 2.146722 9.746112 5.204143 42 H 1.080769 6.922509 4.803404 8.247739 3.149717 43 H 7.584386 1.081201 9.807965 2.945852 8.443412 44 H 3.135163 8.478640 5.778299 8.578845 1.081215 45 H 9.135397 2.738640 11.322595 2.164555 9.573085 46 H 7.325046 4.028994 8.748640 2.148144 7.001206 47 H 10.886285 5.076644 13.148504 3.409853 10.947118 48 H 9.441260 5.892838 11.027362 3.411068 8.806400 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451727 2.451551 1.428555 32 H 6.810330 6.134397 8.076452 7.512759 8.386290 33 H 5.731794 4.911040 6.825693 6.150287 7.008179 34 H 7.024732 6.428035 8.244545 7.740900 8.563093 35 H 6.187771 4.660821 7.125643 5.841455 6.979762 36 H 7.661127 6.340350 8.715501 7.574382 8.680352 37 H 6.510390 5.573825 7.606920 6.818090 7.743800 38 H 6.874858 5.163798 7.721988 6.239809 7.448436 39 H 8.704063 6.881570 9.575426 7.946318 9.241485 40 H 11.149967 10.190619 12.375466 11.514688 12.545628 41 H 11.133067 9.363934 12.047897 10.426389 11.729323 42 H 9.279290 8.531061 10.408243 9.744861 10.622465 43 H 2.927582 4.311140 4.259460 5.312235 5.292631 44 H 9.750856 8.196728 10.477761 9.042702 10.155875 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323045 3.301016 0.000000 34 H 9.926036 2.578045 1.778475 0.000000 35 H 8.219021 3.061664 4.289490 4.727677 0.000000 36 H 9.955263 2.501204 4.743092 4.520061 1.775665 37 H 9.049666 2.483879 4.905979 4.855764 1.774301 38 H 8.613619 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310302 4.507691 4.621307 3.490970 40 H 13.895274 4.521076 6.125992 4.662533 6.452681 41 H 12.859437 5.808499 6.569964 6.159496 5.525949 42 H 11.905625 4.726898 3.641063 2.544244 6.711927 43 H 6.626656 5.172335 4.590752 5.262999 5.934248 44 H 11.147401 6.857703 4.779903 5.184215 7.047455 45 H 4.583086 6.842658 5.943488 7.047660 6.647599 46 H 4.597651 5.563023 4.412835 5.915770 3.817506 47 H 2.673696 8.957244 7.720618 9.090493 8.141757 48 H 2.673387 8.041585 6.636931 8.267051 6.066413 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983404 4.821882 0.000000 39 H 3.133833 4.672219 2.394670 0.000000 40 H 4.961205 6.180784 6.006828 4.954205 0.000000 41 H 4.505167 6.274356 4.731617 2.501101 4.303187 42 H 6.195803 7.016088 4.496713 5.224890 4.234249 43 H 6.849197 5.674906 6.556675 8.261233 9.376030 44 H 7.091670 8.242647 3.647985 4.460059 6.724196 45 H 7.970129 6.712337 7.409582 9.223232 11.207133 46 H 5.513686 4.974453 4.242834 5.854029 9.416250 47 H 9.700406 8.515542 8.757530 10.637822 13.290354 48 H 7.821886 7.237671 6.324713 7.910415 11.839934 41 42 43 44 45 41 H 0.000000 42 H 5.989796 0.000000 43 H 10.432958 7.587127 0.000000 44 H 5.409298 4.166864 9.274831 0.000000 45 H 11.589697 9.337809 2.281267 10.236723 0.000000 46 H 8.334647 7.935626 4.777569 7.400931 4.298872 47 H 13.105056 11.246537 4.716193 11.429265 2.459457 48 H 10.351874 10.136247 6.332074 8.995826 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772105725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1229516965 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2748 1893. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2826 2635. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001305 -0.000001728 -0.000001278 2 9 0.000000859 -0.000001213 0.000001089 3 9 -0.000000595 0.000000892 0.000002701 4 8 -0.000000521 0.000000735 0.000000733 5 7 0.000000172 -0.000000552 0.000002568 6 7 0.000000051 -0.000000191 -0.000001456 7 7 -0.000000010 0.000000158 0.000002581 8 7 0.000000282 -0.000000792 0.000004314 9 7 -0.000000893 0.000001197 -0.000003368 10 6 -0.000000084 0.000000096 0.000000431 11 6 0.000000076 -0.000000297 -0.000000651 12 6 0.000000484 -0.000000715 0.000001208 13 6 -0.000000322 0.000000215 0.000001221 14 6 -0.000000383 0.000000586 -0.000001316 15 6 0.000000574 -0.000000561 -0.000001205 16 6 0.000000200 -0.000000303 0.000001027 17 6 -0.000000713 0.000001099 0.000001635 18 6 0.000000370 -0.000000711 -0.000001899 19 6 0.000000308 -0.000000183 0.000002025 20 6 -0.000000880 0.000001376 0.000001958 21 6 0.000000518 -0.000000768 0.000003069 22 6 0.000001117 -0.000001590 -0.000001810 23 6 -0.000000774 0.000000633 0.000002185 24 6 0.000000337 -0.000000291 -0.000002131 25 6 -0.000000262 0.000000372 0.000003624 26 6 0.000000669 -0.000000739 -0.000002714 27 6 -0.000000360 0.000000599 -0.000002118 28 6 0.000000317 -0.000000368 -0.000003082 29 6 -0.000000642 0.000000954 -0.000002218 30 6 -0.000000387 0.000000486 -0.000002828 31 6 -0.000000457 0.000000926 -0.000003163 32 1 0.000000573 -0.000000750 -0.000000593 33 1 0.000000577 -0.000000814 0.000000884 34 1 0.000000972 -0.000001309 0.000001084 35 1 -0.000000750 0.000001052 -0.000001299 36 1 -0.000000549 0.000000850 -0.000000862 37 1 -0.000000223 0.000000368 -0.000002068 38 1 -0.000000627 0.000000803 0.000001261 39 1 -0.000001197 0.000001614 0.000001330 40 1 0.000000418 -0.000000687 0.000001965 41 1 -0.000001494 0.000002008 0.000002234 42 1 0.000001121 -0.000001474 0.000002970 43 1 0.000001527 -0.000002132 -0.000002195 44 1 -0.000000564 0.000000733 0.000004199 45 1 0.000001069 -0.000001387 -0.000003061 46 1 -0.000000660 0.000000904 -0.000001415 47 1 0.000000587 -0.000000720 -0.000003573 48 1 -0.000001136 0.000001618 -0.000001995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004314 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000056 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 83 DE= 4.55D-11 DEPred=-1.00D-11 R=-4.53D+00 Trust test=-4.53D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00075 0.00223 0.00355 0.00398 0.00643 Eigenvalues --- 0.00676 0.01028 0.01265 0.01470 0.01541 Eigenvalues --- 0.01822 0.01911 0.01922 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02165 0.02172 0.02179 Eigenvalues --- 0.02184 0.02197 0.02206 0.02222 0.02229 Eigenvalues --- 0.02245 0.02256 0.02270 0.02275 0.02442 Eigenvalues --- 0.02491 0.02512 0.02773 0.03258 0.04080 Eigenvalues --- 0.04909 0.05193 0.05454 0.05625 0.05662 Eigenvalues --- 0.05682 0.05957 0.06285 0.06709 0.06949 Eigenvalues --- 0.07891 0.08540 0.08805 0.09214 0.12645 Eigenvalues --- 0.14436 0.14900 0.15729 0.15973 0.15999 Eigenvalues --- 0.16000 0.16006 0.16007 0.16012 0.16032 Eigenvalues --- 0.16076 0.16124 0.16260 0.16334 0.17322 Eigenvalues --- 0.17961 0.20317 0.20904 0.21953 0.22107 Eigenvalues --- 0.22578 0.22790 0.23243 0.23993 0.24260 Eigenvalues --- 0.24582 0.24752 0.24980 0.25004 0.25304 Eigenvalues --- 0.25413 0.25875 0.26148 0.26511 0.27578 Eigenvalues --- 0.28107 0.28728 0.30811 0.32111 0.32365 Eigenvalues --- 0.33081 0.33764 0.34285 0.34452 0.34471 Eigenvalues --- 0.34587 0.34742 0.34888 0.35336 0.35342 Eigenvalues --- 0.35372 0.35414 0.35472 0.35551 0.35627 Eigenvalues --- 0.35740 0.35943 0.35993 0.36241 0.36469 Eigenvalues --- 0.37864 0.41321 0.42231 0.42366 0.42884 Eigenvalues --- 0.43423 0.44694 0.45196 0.45831 0.46253 Eigenvalues --- 0.46572 0.46967 0.47355 0.47476 0.47823 Eigenvalues --- 0.49215 0.49664 0.49833 0.50361 0.52401 Eigenvalues --- 0.53795 0.54029 0.56061 0.56976 0.61548 Eigenvalues --- 0.63345 0.67620 1.26637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-5.99487022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.29224 0.70776 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 -0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83990 0.00000 -0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04982 0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65021 0.00000 -0.00000 0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69958 0.00000 -0.00000 0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 -0.00000 0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 -0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 0.00000 2.09164 A4 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 -0.00000 0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 0.00000 -0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90092 0.00000 -0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 -0.00000 0.00000 1.92269 A13 1.90962 0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 -0.00000 0.00000 -0.00000 1.91537 A15 1.94105 0.00000 -0.00000 0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 -0.00000 0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 -0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 -0.00000 0.00000 -0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 -0.00000 -0.00000 0.00000 -0.00000 1.88252 A24 1.89988 -0.00000 -0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 0.00000 -0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 0.00000 -0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 0.00000 2.10622 A29 2.03462 0.00000 -0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 -0.00000 0.00000 -0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 0.00000 2.12105 A38 2.17841 -0.00000 -0.00000 0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 0.00000 -0.00000 0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 -0.00000 0.00000 2.05811 A44 2.09291 -0.00000 -0.00000 0.00000 -0.00000 2.09291 A45 2.00214 0.00000 -0.00000 0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 -0.00000 0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 -0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 0.00000 2.06627 A52 2.12226 0.00000 -0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 -0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 -0.00000 0.00000 0.00000 1.92665 A55 2.14139 -0.00000 -0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 -0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 0.00000 1.92151 A58 2.10887 -0.00000 -0.00000 -0.00000 -0.00000 2.10887 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 -0.00000 -0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07581 -0.00000 -0.00000 0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 -0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 -0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 0.00000 2.09971 A71 2.07533 0.00000 -0.00000 0.00000 -0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 0.00000 2.10859 A73 2.07375 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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 0.000030 0.000004 NO Predicted change in Energy=-3.102833D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632902 2.627160 2 9 0 -3.562646 -1.018320 1.751363 3 9 0 -6.953610 -0.906260 -1.480906 4 8 0 -0.769908 0.275727 -1.203479 5 7 0 -2.138952 1.986191 0.764095 6 7 0 1.556368 -1.068365 0.257615 7 7 0 -1.855393 2.696725 -0.349231 8 7 0 -3.726574 3.486147 0.631571 9 7 0 8.613733 0.927727 -1.745974 10 6 0 -1.497856 -0.216103 -0.101696 11 6 0 -0.873057 -1.582471 0.305142 12 6 0 -1.381976 0.793745 1.068191 13 6 0 -2.971751 -0.418645 -0.466331 14 6 0 -0.802266 -2.536175 -0.888783 15 6 0 0.489350 -1.405866 0.914312 16 6 0 -3.934342 -0.803538 0.467693 17 6 0 -3.417777 -0.208098 -1.772175 18 6 0 2.655960 -0.964143 1.077935 19 6 0 -5.274486 -0.974060 0.158749 20 6 0 -4.752327 -0.368031 -2.134229 21 6 0 -3.261100 2.458876 1.325355 22 6 0 2.411910 -1.233568 2.402324 23 6 0 -5.660335 -0.748621 -1.156083 24 6 0 3.943105 -0.572113 0.491568 25 6 0 -2.836278 3.584669 -0.383289 26 6 0 5.139613 -0.645000 1.221767 27 6 0 3.982989 -0.109336 -0.832968 28 6 0 6.342532 -0.258796 0.652491 29 6 0 5.180523 0.278026 -1.414094 30 6 0 6.367944 0.206254 -0.671338 31 6 0 7.605681 0.603715 -1.263624 32 1 0 -1.531016 -2.008843 1.069240 33 1 0 -0.331487 1.063788 1.198751 34 1 0 -1.765601 0.383487 2.000923 35 1 0 -0.133805 -2.135180 -1.652088 36 1 0 -1.794015 -2.674804 -1.327288 37 1 0 -0.424445 -3.511193 -0.570303 38 1 0 -0.985482 1.225370 -1.277938 39 1 0 -2.686371 0.083342 -2.517769 40 1 0 -5.988713 -1.269676 0.918511 41 1 0 -5.088764 -0.202635 -3.151984 42 1 0 -3.687213 2.035999 2.224056 43 1 0 3.095207 -1.209208 3.239883 44 1 0 -2.900739 4.328109 -1.165701 45 1 0 5.137237 -1.017359 2.241169 46 1 0 3.057547 -0.056042 -1.396283 47 1 0 7.264154 -0.319513 1.222268 48 1 0 5.204191 0.637787 -2.437799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545647 4.266736 6.301764 0.000000 5 N 4.998342 3.468240 6.048738 2.944710 0.000000 6 N 2.562172 5.332737 8.687258 3.058257 4.821018 7 N 5.869793 4.596604 6.344604 2.787337 1.350837 8 N 7.094567 4.644462 5.845473 4.734562 2.188144 9 N 9.345232 12.817280 15.677242 9.421895 11.092386 10 C 3.815781 2.888034 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373410 2.395721 3.814247 12 C 3.593736 2.916441 6.358539 2.409037 1.444788 13 C 4.998380 2.372116 4.137913 2.423563 2.826790 14 C 3.952744 4.110226 6.391109 2.829642 4.997052 15 C 1.749184 4.155662 7.834815 2.983040 4.293785 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233250 3.618393 3.615851 2.751130 3.589285 18 C 2.536737 6.255198 9.944589 4.298686 5.638630 19 C 6.554719 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557671 21 C 5.883993 3.516149 5.730084 4.167395 1.340768 22 C 1.712529 6.013768 10.143942 5.040213 5.810420 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623811 11.078841 5.079814 6.603833 25 C 7.016572 5.125608 6.190770 3.986439 2.087555 26 C 4.702765 8.726348 12.394303 6.453835 7.753073 27 C 4.966845 8.027554 10.984722 4.782843 6.664834 28 C 6.077139 9.994846 13.481764 7.370016 8.774280 29 C 6.285552 9.388485 12.191972 5.954158 7.825411 30 C 6.759512 10.294934 13.392419 7.157997 8.808855 31 C 8.184060 11.681296 14.638995 8.382224 10.048918 32 H 2.797433 2.360921 6.092902 3.311163 4.052530 33 H 3.241581 3.883419 7.410409 2.565924 2.075255 34 H 3.293319 2.292752 6.379813 3.357263 2.058590 35 H 4.400730 4.958610 6.931760 2.533447 5.181144 36 H 4.822407 3.917919 5.456443 3.125661 5.120326 37 H 3.893458 4.631723 7.088362 3.855000 5.911124 38 H 5.145156 4.566463 6.340631 0.976646 2.465612 39 H 6.426970 4.495221 4.501525 2.331780 3.832902 40 H 6.972901 2.577328 2.611570 5.841835 5.044320 41 H 8.347079 5.199730 2.601008 4.762145 5.369174 42 H 5.780777 3.093189 5.749171 4.832931 2.128633 43 H 2.449399 6.824892 11.106591 6.073518 6.613360 44 H 7.958261 6.126311 6.627498 4.578610 3.128740 45 H 4.435313 8.713661 12.651275 6.959313 8.009119 46 H 4.893348 7.393281 10.047551 3.846642 5.986781 47 H 6.780769 10.862222 14.484345 8.413365 9.692502 48 H 7.109454 9.856430 12.292756 6.111014 8.123551 6 7 8 9 10 6 N 0.000000 7 N 5.117057 0.000000 8 N 6.985191 2.255322 0.000000 9 N 7.602970 10.709007 12.825030 0.000000 10 C 3.191196 2.945110 4.383095 10.308065 0.000000 11 C 2.483680 4.438999 5.825805 10.025335 1.556552 12 C 3.571883 2.419616 3.596777 10.385166 1.549792 13 C 4.631425 3.311420 4.125839 11.733441 1.531781 14 C 3.005303 5.365020 6.865232 10.069479 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501105 4.152256 4.297839 12.858918 2.570165 17 C 5.440793 3.592188 4.418235 12.085033 2.544930 18 C 1.375824 5.982563 7.793655 6.859205 4.382382 19 C 6.832220 5.042113 4.744791 14.146639 3.860735 20 C 6.783141 4.579429 4.853504 13.434332 3.840033 21 C 6.065434 2.199277 1.324117 12.360790 3.507280 22 C 2.314956 6.420913 7.943063 7.768022 4.753063 23 C 7.360814 5.196057 4.986823 14.384267 4.326840 24 C 2.448983 6.709309 8.678310 5.391741 5.484775 25 C 6.430927 1.323533 1.353615 11.832962 4.039373 26 C 3.734766 7.909821 9.799182 4.832231 6.781703 27 C 2.828002 6.495744 8.631902 4.832480 5.530445 28 C 4.870184 8.771803 10.742994 3.509818 7.876693 29 C 4.212112 7.515860 9.685720 3.509869 6.824024 30 C 5.063484 8.598224 10.693669 2.592090 7.897701 31 C 6.457879 9.732868 11.845681 1.163535 9.213932 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999301 2.717539 4.209053 9.418433 2.165571 34 H 4.022745 3.298841 3.917529 11.048349 2.202771 35 H 2.764371 5.292316 7.051412 9.268744 2.819080 36 H 4.039508 5.460191 6.747535 11.021558 2.763150 37 H 3.252149 6.374538 7.830155 10.137794 3.497059 38 H 3.752351 1.945283 4.033723 9.615226 1.929745 39 H 5.199040 3.496120 4.751783 11.357860 2.709179 40 H 7.576645 5.867183 5.274225 15.005315 4.724260 41 H 7.518819 5.168792 5.456919 13.820745 4.711589 42 H 6.403054 3.227062 2.154179 12.973152 3.908244 43 H 3.358837 7.255791 8.682532 7.738177 5.766163 44 H 7.142378 2.102567 2.149672 12.020082 4.873403 45 H 4.093863 8.330755 10.071719 5.636194 7.082054 46 H 2.452287 5.728091 7.917297 5.653431 4.738488 47 H 5.836965 9.733110 11.645947 3.491050 8.862076 48 H 4.845908 7.644545 9.863709 3.491083 7.148702 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060893 0.000000 15 C 1.502808 2.892029 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827788 4.486794 17 C 3.560864 3.635362 1.395886 3.611263 4.890553 18 C 3.665174 4.403997 5.861183 4.277685 2.217225 19 C 4.445692 4.370796 2.449857 4.851627 5.829163 20 C 4.740689 4.792127 2.440265 4.674929 6.151901 21 C 4.803756 2.523866 3.402057 5.991561 5.401025 22 C 3.912916 4.503718 6.154436 4.781118 2.437232 23 C 5.074300 5.062672 2.795197 5.183400 6.522050 24 C 4.924530 5.527618 6.982576 5.318031 3.578027 25 C 5.570235 3.465695 4.006467 6.469734 6.135879 26 C 6.153963 6.680172 8.288253 6.583076 4.722117 27 C 5.200635 5.763056 6.971263 5.365755 4.115761 28 C 7.344215 7.806963 9.382600 7.655724 5.970264 29 C 6.562245 7.035205 8.236698 6.632454 5.501279 30 C 7.522310 7.964444 9.362822 7.679850 6.298498 31 C 8.895472 9.287166 10.656593 8.982927 7.708695 32 H 1.094783 2.806549 2.638641 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187979 2.617990 34 H 2.745415 1.088793 2.861042 4.219342 3.076901 35 H 2.163962 4.187655 3.522280 1.090995 2.739823 36 H 2.169374 4.235437 2.686738 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786057 3.728873 39 H 3.745914 3.881395 2.131158 3.614598 4.907355 40 H 5.161783 5.049964 3.426966 5.636450 6.479496 41 H 5.623865 5.704641 3.426534 5.379736 7.006989 42 H 4.969410 2.862400 3.711515 6.238386 5.568262 43 H 4.949662 5.364070 7.153251 5.830697 3.498206 44 H 6.419489 4.448443 4.798525 7.183222 6.978369 45 H 6.339652 6.867031 8.569989 6.883393 4.849159 46 H 4.546920 5.148314 6.111361 4.615925 3.708976 47 H 8.285553 8.718868 10.374727 8.627703 6.868258 48 H 7.027533 7.462834 8.476365 6.967855 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620443 6.751668 0.000000 19 C 1.385825 2.786133 7.983544 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439794 4.090476 6.840312 4.147258 4.709977 22 C 6.648506 7.243154 1.373373 8.011345 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880882 7.709710 1.467739 9.232352 9.085538 25 C 4.602855 4.080715 7.279529 5.198142 4.728729 26 C 9.106614 9.076536 2.508201 10.473383 10.449396 27 C 8.053432 7.460778 2.478558 9.350514 8.835493 28 C 10.292960 10.057097 3.777477 11.649485 11.440001 29 C 9.369721 8.619473 3.758539 10.646539 9.979854 30 C 10.414133 9.856159 4.267155 11.731511 11.230773 31 C 11.753720 11.065003 5.695684 13.054165 12.426688 32 H 2.755103 3.856966 4.315350 3.989152 4.830250 33 H 4.123338 4.468701 3.612747 5.446804 5.718626 34 H 2.909168 4.161242 4.713620 4.189130 5.156044 35 H 4.550915 3.809533 4.075187 5.572606 4.968503 36 H 3.362230 2.986497 5.339826 4.149038 3.837181 37 H 4.552825 4.616814 4.323546 5.521908 5.572782 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651539 1.083857 3.414797 41 H 3.846535 2.167049 8.857362 3.404489 1.084607 42 H 3.347963 4.591125 7.109872 3.980626 5.090037 43 H 7.567310 8.279005 2.219688 8.921909 9.548427 44 H 5.483622 4.605684 7.994919 5.958343 5.140054 45 H 9.245782 9.484203 2.740927 10.618019 10.833707 46 H 7.274590 6.488007 2.666022 8.525471 7.850861 47 H 11.234321 11.094267 4.655302 12.600675 12.476547 48 H 9.697014 8.688896 4.628180 10.915255 10.011796 21 22 23 24 25 21 C 0.000000 22 C 6.853980 0.000000 23 C 4.711889 8.835076 0.000000 24 C 7.860195 2.536350 9.745357 0.000000 25 C 2.089819 7.649740 5.229715 8.000266 0.000000 26 C 8.956381 3.029933 11.059104 1.403614 9.169577 27 C 7.983163 3.768195 9.669891 1.403619 7.768545 28 C 10.003411 4.411562 12.148238 2.425141 10.004779 29 C 9.139020 4.951281 10.892419 2.426003 8.733015 30 C 10.088586 5.212551 12.075854 2.799651 9.808892 31 C 11.323928 6.617404 13.335200 4.228206 10.894750 32 H 4.797843 4.233773 4.857108 5.688929 5.924604 33 H 3.247296 3.775269 6.101368 4.631244 3.889945 34 H 2.645779 4.497509 5.139777 5.981694 4.132600 35 H 6.304799 4.871532 5.719362 4.864117 6.452123 36 H 5.961839 5.803186 4.322953 6.375272 6.415485 37 H 6.876181 4.697765 5.948907 5.370405 7.496878 38 H 3.671118 5.579692 5.075997 5.536521 3.129239 39 H 4.554457 7.206527 3.375028 7.309972 4.103385 40 H 4.637617 8.530736 2.164087 9.965435 5.932722 41 H 5.520015 9.390062 2.146722 9.746110 5.204137 42 H 1.080769 6.922510 4.803401 8.247759 3.149717 43 H 7.584386 1.081201 9.807966 2.945854 8.443409 44 H 3.135163 8.478637 5.778292 8.578865 1.081215 45 H 9.135371 2.738636 11.322593 2.164555 9.573055 46 H 7.325123 4.028998 8.748647 2.148144 7.001293 47 H 10.886278 5.076643 13.148502 3.409853 10.947108 48 H 9.441337 5.892842 11.027368 3.411068 8.806490 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810333 6.134393 8.076454 7.512755 8.386289 33 H 5.731791 4.911090 6.825698 6.150337 7.008208 34 H 7.024732 6.428072 8.244551 7.740938 8.563115 35 H 6.187780 4.660793 7.125647 5.841429 6.979751 36 H 7.661135 6.340328 8.715504 7.574360 8.680342 37 H 6.510401 5.573786 7.606923 6.818052 7.743782 38 H 6.874852 5.163830 7.721987 6.239841 7.448451 39 H 8.704058 6.881573 9.575421 7.946321 9.241484 40 H 11.149970 10.190628 12.375469 11.514698 12.545635 41 H 11.133063 9.363934 12.047893 10.426388 11.729320 42 H 9.279289 8.531111 10.408250 9.744914 10.622497 43 H 2.927579 4.311147 4.259459 5.312242 5.292635 44 H 9.750850 8.196789 10.477766 9.042769 10.155913 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323076 3.301016 0.000000 34 H 9.926061 2.578044 1.778475 0.000000 35 H 8.219008 3.061664 4.289494 4.727678 0.000000 36 H 9.955251 2.501203 4.743093 4.520060 1.775665 37 H 9.049645 2.483879 4.905981 4.855764 1.774301 38 H 8.613636 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310304 4.507691 4.621308 3.490965 40 H 13.895281 4.521078 6.125993 4.662535 6.452676 41 H 12.859434 5.808501 6.569963 6.159497 5.525943 42 H 11.905662 4.726895 3.641063 2.544243 6.711925 43 H 6.626661 5.172336 4.590748 5.263000 5.934250 44 H 11.147446 6.857701 4.779904 5.184215 7.047454 45 H 4.583085 6.842665 5.943463 7.047643 6.647621 46 H 4.597651 5.563016 4.412910 5.915822 3.817457 47 H 2.673696 8.957247 7.720612 9.090489 8.141767 48 H 2.673387 8.041579 6.636996 8.267099 6.066374 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983406 4.821882 0.000000 39 H 3.133834 4.672218 2.394668 0.000000 40 H 4.961199 6.180781 6.006826 4.954205 0.000000 41 H 4.505164 6.274354 4.731615 2.501101 4.303187 42 H 6.195797 7.016084 4.496713 5.224888 4.234245 43 H 6.849198 5.674910 6.556668 8.261228 9.376035 44 H 7.091667 8.242645 3.647985 4.460055 6.724189 45 H 7.970149 6.712368 7.409564 9.223225 11.207134 46 H 5.513649 4.974392 4.242888 5.854037 9.416262 47 H 9.700416 8.515556 8.757522 10.637815 13.290356 48 H 7.821853 7.237618 6.324759 7.910422 11.839946 41 42 43 44 45 41 H 0.000000 42 H 5.989794 0.000000 43 H 10.432955 7.587128 0.000000 44 H 5.409291 4.166864 9.274828 0.000000 45 H 11.589693 9.337784 2.281254 10.236692 0.000000 46 H 8.334648 7.935696 4.777577 7.401022 4.298872 47 H 13.105050 11.246531 4.716190 11.429254 2.459456 48 H 10.351874 10.136319 6.332083 8.995922 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1768713352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1226124520 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001233 -0.000001739 -0.000001412 2 9 0.000000832 -0.000001201 0.000000999 3 9 -0.000000680 0.000000883 0.000002686 4 8 -0.000000543 0.000000765 0.000000556 5 7 0.000000449 -0.000000581 0.000002276 6 7 0.000000182 -0.000000162 -0.000001348 7 7 -0.000000238 0.000000213 0.000002689 8 7 0.000000287 -0.000000376 0.000003960 9 7 -0.000000823 0.000001229 -0.000003391 10 6 -0.000000029 0.000000047 0.000000608 11 6 0.000000199 -0.000000224 -0.000000593 12 6 0.000000508 -0.000000720 0.000001195 13 6 -0.000000175 0.000000262 0.000001134 14 6 -0.000000382 0.000000557 -0.000001252 15 6 0.000000409 -0.000000617 -0.000001125 16 6 0.000000245 -0.000000382 0.000001440 17 6 -0.000000845 0.000001115 0.000001440 18 6 0.000000583 -0.000000685 -0.000001843 19 6 0.000000064 -0.000000175 0.000001837 20 6 -0.000001008 0.000001330 0.000002018 21 6 0.000000591 -0.000000927 0.000003177 22 6 0.000001171 -0.000001549 -0.000001988 23 6 -0.000000485 0.000000696 0.000002164 24 6 0.000000202 -0.000000301 -0.000002199 25 6 -0.000000232 0.000000172 0.000003767 26 6 0.000000529 -0.000000769 -0.000002835 27 6 -0.000000380 0.000000560 -0.000001839 28 6 0.000000316 -0.000000419 -0.000003016 29 6 -0.000000772 0.000000980 -0.000002253 30 6 -0.000000353 0.000000481 -0.000002787 31 6 -0.000000451 0.000000939 -0.000003200 32 1 0.000000530 -0.000000732 -0.000000575 33 1 0.000000552 -0.000000810 0.000000882 34 1 0.000000935 -0.000001354 0.000001113 35 1 -0.000000734 0.000001074 -0.000001320 36 1 -0.000000589 0.000000836 -0.000000894 37 1 -0.000000219 0.000000354 -0.000002083 38 1 -0.000000610 0.000000815 0.000001298 39 1 -0.000001164 0.000001610 0.000001338 40 1 0.000000454 -0.000000681 0.000002003 41 1 -0.000001456 0.000001999 0.000002286 42 1 0.000001004 -0.000001538 0.000003145 43 1 0.000001535 -0.000002111 -0.000002218 44 1 -0.000000583 0.000000709 0.000004240 45 1 0.000001084 -0.000001445 -0.000003051 46 1 -0.000000623 0.000000952 -0.000001440 47 1 0.000000606 -0.000000749 -0.000003587 48 1 -0.000001125 0.000001666 -0.000002002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004240 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000027 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 84 DE= 2.55D-11 DEPred=-3.10D-11 R=-8.21D-01 Trust test=-8.21D-01 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00117 0.00245 0.00332 0.00355 0.00620 Eigenvalues --- 0.00677 0.01017 0.01223 0.01481 0.01540 Eigenvalues --- 0.01819 0.01908 0.01920 0.02050 0.02062 Eigenvalues --- 0.02123 0.02130 0.02160 0.02171 0.02176 Eigenvalues --- 0.02184 0.02197 0.02206 0.02222 0.02227 Eigenvalues --- 0.02245 0.02256 0.02268 0.02276 0.02439 Eigenvalues --- 0.02483 0.02511 0.02773 0.03279 0.04060 Eigenvalues --- 0.04906 0.05121 0.05434 0.05613 0.05660 Eigenvalues --- 0.05682 0.05955 0.06283 0.06696 0.06970 Eigenvalues --- 0.07871 0.08480 0.08803 0.09195 0.12486 Eigenvalues --- 0.13618 0.14859 0.15597 0.15960 0.15993 Eigenvalues --- 0.16000 0.16004 0.16006 0.16013 0.16028 Eigenvalues --- 0.16062 0.16106 0.16208 0.16336 0.17312 Eigenvalues --- 0.17941 0.20307 0.20891 0.21845 0.21997 Eigenvalues --- 0.22500 0.22767 0.23040 0.23915 0.24227 Eigenvalues --- 0.24510 0.24762 0.24967 0.25005 0.25296 Eigenvalues --- 0.25403 0.25817 0.26128 0.26390 0.27507 Eigenvalues --- 0.28115 0.28722 0.30788 0.31988 0.32083 Eigenvalues --- 0.33064 0.33652 0.34275 0.34429 0.34453 Eigenvalues --- 0.34580 0.34705 0.34900 0.35169 0.35342 Eigenvalues --- 0.35367 0.35388 0.35468 0.35551 0.35562 Eigenvalues --- 0.35743 0.35939 0.35973 0.36224 0.36401 Eigenvalues --- 0.37716 0.40735 0.41957 0.42347 0.42712 Eigenvalues --- 0.43425 0.44602 0.45070 0.45718 0.45916 Eigenvalues --- 0.46413 0.46583 0.47108 0.47435 0.47753 Eigenvalues --- 0.48600 0.49467 0.49687 0.50087 0.52412 Eigenvalues --- 0.53376 0.53932 0.55428 0.56573 0.61237 Eigenvalues --- 0.63283 0.67135 1.26273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.18520380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70314 0.29686 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 -0.00000 0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 -0.00000 0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 -0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 -0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 -0.00000 0.00000 0.00000 2.53368 R10 2.45205 0.00000 0.00000 -0.00000 0.00000 2.45205 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 -0.00000 0.00000 2.50222 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 0.00000 0.00000 -0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 -0.00000 0.00000 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3.13886 D116 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 -0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.163110D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632904 2.627161 2 9 0 -3.562645 -1.018315 1.751365 3 9 0 -6.953611 -0.906261 -1.480902 4 8 0 -0.769908 0.275723 -1.203482 5 7 0 -2.138950 1.986192 0.764091 6 7 0 1.556367 -1.068365 0.257616 7 7 0 -1.855391 2.696724 -0.349237 8 7 0 -3.726571 3.486148 0.631564 9 7 0 8.613731 0.927734 -1.745971 10 6 0 -1.497855 -0.216104 -0.101696 11 6 0 -0.873057 -1.582472 0.305143 12 6 0 -1.381975 0.793746 1.068188 13 6 0 -2.971752 -0.418646 -0.466331 14 6 0 -0.802267 -2.536178 -0.888781 15 6 0 0.489350 -1.405867 0.914313 16 6 0 -3.934342 -0.803536 0.467694 17 6 0 -3.417778 -0.208102 -1.772175 18 6 0 2.655959 -0.964144 1.077936 19 6 0 -5.274487 -0.974058 0.158752 20 6 0 -4.752328 -0.368035 -2.134228 21 6 0 -3.261097 2.458879 1.325349 22 6 0 2.411910 -1.233570 2.402324 23 6 0 -5.660336 -0.748622 -1.156081 24 6 0 3.943105 -0.572113 0.491569 25 6 0 -2.836275 3.584668 -0.383296 26 6 0 5.139614 -0.645014 1.221762 27 6 0 3.982986 -0.109321 -0.832961 28 6 0 6.342533 -0.258808 0.652488 29 6 0 5.180520 0.278044 -1.414088 30 6 0 6.367942 0.206258 -0.671336 31 6 0 7.605679 0.603721 -1.263621 32 1 0 -1.531017 -2.008843 1.069242 33 1 0 -0.331485 1.063788 1.198747 34 1 0 -1.765599 0.383490 2.000921 35 1 0 -0.133805 -2.135185 -1.652086 36 1 0 -1.794016 -2.674807 -1.327285 37 1 0 -0.424446 -3.511196 -0.570298 38 1 0 -0.985481 1.225366 -1.277942 39 1 0 -2.686372 0.083336 -2.517770 40 1 0 -5.988713 -1.269671 0.918516 41 1 0 -5.088766 -0.202642 -3.151983 42 1 0 -3.687210 2.036003 2.224051 43 1 0 3.095208 -1.209211 3.239883 44 1 0 -2.900736 4.328107 -1.165709 45 1 0 5.137240 -1.017387 2.241160 46 1 0 3.057542 -0.056016 -1.396273 47 1 0 7.264157 -0.319536 1.222261 48 1 0 5.204186 0.637817 -2.437788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545649 4.266736 6.301764 0.000000 5 N 4.998345 3.468239 6.048738 2.944710 0.000000 6 N 2.562172 5.332737 8.687258 3.058257 4.821016 7 N 5.869796 4.596603 6.344605 2.787337 1.350837 8 N 7.094570 4.644461 5.845473 4.734562 2.188144 9 N 9.345232 12.817278 15.677242 9.421894 11.092379 10 C 3.815783 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395721 3.814247 12 C 3.593739 2.916440 6.358539 2.409037 1.444788 13 C 4.998380 2.372116 4.137913 2.423563 2.826790 14 C 3.952742 4.110227 6.391109 2.829642 4.997052 15 C 1.749184 4.155661 7.834815 2.983040 4.293785 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233250 3.618393 3.615851 2.751130 3.589286 18 C 2.536736 6.255197 9.944589 4.298687 5.638629 19 C 6.554719 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557672 21 C 5.883996 3.516148 5.730084 4.167395 1.340768 22 C 1.712529 6.013767 10.143942 5.040215 5.810422 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623809 11.078841 5.079814 6.603831 25 C 7.016576 5.125608 6.190770 3.986439 2.087555 26 C 4.702765 8.726349 12.394303 6.453838 7.753077 27 C 4.966844 8.027551 10.984721 4.782839 6.664821 28 C 6.077139 9.994846 13.481765 7.370018 8.774282 29 C 6.285551 9.388481 12.191972 5.954154 7.825399 30 C 6.759512 10.294932 13.392419 7.157996 8.808849 31 C 8.184059 11.681294 14.638995 8.382223 10.048912 32 H 2.797433 2.360922 6.092901 3.311163 4.052530 33 H 3.241585 3.883418 7.410409 2.565924 2.075255 34 H 3.293321 2.292752 6.379813 3.357263 2.058590 35 H 4.400729 4.958611 6.931761 2.533446 5.181144 36 H 4.822406 3.917921 5.456443 3.125660 5.120326 37 H 3.893456 4.631724 7.088362 3.855000 5.911124 38 H 5.145159 4.566463 6.340631 0.976646 2.465611 39 H 6.426970 4.495221 4.501525 2.331780 3.832902 40 H 6.972901 2.577328 2.611570 5.841835 5.044320 41 H 8.347079 5.199730 2.601008 4.762145 5.369175 42 H 5.780779 3.093188 5.749171 4.832931 2.128633 43 H 2.449400 6.824891 11.106591 6.073520 6.613362 44 H 7.958264 6.126311 6.627499 4.578610 3.128740 45 H 4.435313 8.713662 12.651276 6.959317 8.009130 46 H 4.893347 7.393276 10.047550 3.846634 5.986761 47 H 6.780769 10.862223 14.484345 8.413368 9.692508 48 H 7.109453 9.856425 12.292755 6.111008 8.123533 6 7 8 9 10 6 N 0.000000 7 N 5.117055 0.000000 8 N 6.985189 2.255322 0.000000 9 N 7.602970 10.709001 12.825022 0.000000 10 C 3.191195 2.945110 4.383095 10.308064 0.000000 11 C 2.483680 4.438999 5.825805 10.025336 1.556552 12 C 3.571881 2.419616 3.596777 10.385161 1.549792 13 C 4.631424 3.311420 4.125839 11.733440 1.531781 14 C 3.005304 5.365020 6.865232 10.069482 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501104 4.152256 4.297838 12.858917 2.570165 17 C 5.440792 3.592189 4.418235 12.085033 2.544930 18 C 1.375824 5.982563 7.793654 6.859205 4.382382 19 C 6.832220 5.042114 4.744791 14.146638 3.860735 20 C 6.783141 4.579430 4.853505 13.434332 3.840033 21 C 6.065432 2.199277 1.324117 12.360783 3.507280 22 C 2.314956 6.420915 7.943065 7.768022 4.753064 23 C 7.360813 5.196057 4.986823 14.384266 4.326840 24 C 2.448983 6.709307 8.678307 5.391741 5.484775 25 C 6.430925 1.323533 1.353615 11.832955 4.039373 26 C 3.734765 7.909826 9.799187 4.832231 6.781704 27 C 2.828004 6.495731 8.631888 4.832480 5.530441 28 C 4.870184 8.771806 10.742997 3.509818 7.876694 29 C 4.212112 7.515847 9.685705 3.509869 6.824020 30 C 5.063484 8.598219 10.693663 2.592090 7.897699 31 C 6.457880 9.732862 11.845674 1.163535 9.213931 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999298 2.717539 4.209053 9.418427 2.165571 34 H 4.022742 3.298841 3.917529 11.048343 2.202771 35 H 2.764371 5.292316 7.051412 9.268747 2.819080 36 H 4.039509 5.460191 6.747535 11.021560 2.763150 37 H 3.252151 6.374538 7.830155 10.137798 3.497059 38 H 3.752350 1.945283 4.033723 9.615223 1.929745 39 H 5.199040 3.496121 4.751784 11.357861 2.709179 40 H 7.576645 5.867183 5.274225 15.005314 4.724261 41 H 7.518819 5.168793 5.456920 13.820747 4.711589 42 H 6.403052 3.227062 2.154179 12.973145 3.908243 43 H 3.358837 7.255793 8.682534 7.738175 5.766164 44 H 7.142376 2.102567 2.149672 12.020074 4.873403 45 H 4.093861 8.330766 10.071732 5.636195 7.082057 46 H 2.452290 5.728068 7.917274 5.653431 4.738481 47 H 5.836964 9.733118 11.645955 3.491050 8.862078 48 H 4.845910 7.644525 9.863687 3.491083 7.148696 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060893 0.000000 15 C 1.502808 2.892029 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827789 4.486794 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403996 5.861182 4.277685 2.217225 19 C 4.445692 4.370796 2.449857 4.851628 5.829163 20 C 4.740688 4.792127 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402057 5.991562 5.401024 22 C 3.912916 4.503720 6.154437 4.781118 2.437232 23 C 5.074300 5.062672 2.795197 5.183401 6.522050 24 C 4.924530 5.527615 6.982576 5.318032 3.578027 25 C 5.570235 3.465695 4.006467 6.469734 6.135879 26 C 6.153962 6.680175 8.288254 6.583072 4.722116 27 C 5.200636 5.763046 6.971261 5.365761 4.115761 28 C 7.344214 7.806964 9.382601 7.655722 5.970263 29 C 6.562246 7.035195 8.236695 6.632460 5.501279 30 C 7.522310 7.964439 9.362821 7.679852 6.298498 31 C 8.895473 9.287161 10.656592 8.982929 7.708695 32 H 1.094783 2.806549 2.638640 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187978 2.617990 34 H 2.745415 1.088793 2.861042 4.219342 3.076900 35 H 2.163962 4.187655 3.522280 1.090995 2.739823 36 H 2.169374 4.235437 2.686738 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786057 3.728873 39 H 3.745913 3.881396 2.131157 3.614597 4.907355 40 H 5.161783 5.049964 3.426966 5.636451 6.479496 41 H 5.623865 5.704642 3.426534 5.379735 7.006989 42 H 4.969409 2.862400 3.711515 6.238386 5.568262 43 H 4.949662 5.364071 7.153252 5.830696 3.498206 44 H 6.419489 4.448443 4.798525 7.183221 6.978369 45 H 6.339650 6.867039 8.569991 6.883386 4.849157 46 H 4.546922 5.148298 6.111356 4.615937 3.708977 47 H 8.285552 8.718872 10.374729 8.627699 6.868257 48 H 7.027534 7.462820 8.476362 6.967864 6.135381 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620443 6.751668 0.000000 19 C 1.385825 2.786133 7.983544 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090476 6.840311 4.147257 4.709977 22 C 6.648506 7.243155 1.373373 8.011345 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880881 7.709710 1.467739 9.232351 9.085538 25 C 4.602855 4.080716 7.279528 5.198142 4.728730 26 C 9.106615 9.076537 2.508201 10.473383 10.449397 27 C 8.053429 7.460777 2.478558 9.350511 8.835493 28 C 10.292960 10.057099 3.777476 11.649485 11.440002 29 C 9.369718 8.619472 3.758539 10.646537 9.979853 30 C 10.414131 9.856159 4.267155 11.731511 11.230773 31 C 11.753719 11.065003 5.695684 13.054164 12.426689 32 H 2.755103 3.856965 4.315350 3.989152 4.830249 33 H 4.123338 4.468701 3.612746 5.446804 5.718626 34 H 2.909168 4.161242 4.713619 4.189130 5.156044 35 H 4.550916 3.809533 4.075186 5.572607 4.968503 36 H 3.362231 2.986496 5.339826 4.149039 3.837181 37 H 4.552825 4.616814 4.323546 5.521908 5.572781 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651539 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347962 4.591125 7.109871 3.980625 5.090037 43 H 7.567310 8.279006 2.219687 8.921909 9.548427 44 H 5.483622 4.605685 7.994919 5.958343 5.140056 45 H 9.245784 9.484205 2.740927 10.618020 10.833708 46 H 7.274586 6.488004 2.666022 8.525468 7.850859 47 H 11.234323 11.094269 4.655302 12.600676 12.476549 48 H 9.697010 8.688894 4.628180 10.915252 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711890 8.835076 0.000000 24 C 7.860193 2.536349 9.745357 0.000000 25 C 2.089819 7.649742 5.229715 8.000263 0.000000 26 C 8.956385 3.029933 11.059105 1.403614 9.169582 27 C 7.983151 3.768194 9.669890 1.403619 7.768531 28 C 10.003413 4.411562 12.148238 2.425141 10.004783 29 C 9.139007 4.951280 10.892418 2.426003 8.733000 30 C 10.088580 5.212550 12.075854 2.799651 9.808886 31 C 11.323922 6.617403 13.335200 4.228206 10.894743 32 H 4.797844 4.233773 4.857107 5.688928 5.924604 33 H 3.247296 3.775271 6.101368 4.631241 3.889945 34 H 2.645779 4.497510 5.139778 5.981691 4.132600 35 H 6.304799 4.871531 5.719363 4.864118 6.452123 36 H 5.961839 5.803185 4.322954 6.375273 6.415485 37 H 6.876181 4.697763 5.948907 5.370407 7.496878 38 H 3.671118 5.579695 5.075997 5.536521 3.129239 39 H 4.554457 7.206528 3.375028 7.309972 4.103386 40 H 4.637616 8.530736 2.164087 9.965434 5.932722 41 H 5.520015 9.390063 2.146722 9.746110 5.204139 42 H 1.080769 6.922511 4.803401 8.247756 3.149717 43 H 7.584388 1.081201 9.807966 2.945854 8.443412 44 H 3.135163 8.478639 5.778292 8.578863 1.081215 45 H 9.135382 2.738637 11.322594 2.164555 9.573068 46 H 7.325102 4.028996 8.748645 2.148144 7.001270 47 H 10.886285 5.076643 13.148504 3.409853 10.947116 48 H 9.441318 5.892841 11.027367 3.411068 8.806468 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810332 6.134394 8.076453 7.512756 8.386289 33 H 5.731794 4.911078 6.825700 6.150325 7.008202 34 H 7.024734 6.428062 8.244551 7.740928 8.563111 35 H 6.187776 4.660801 7.125644 5.841435 6.979753 36 H 7.661131 6.340333 8.715502 7.574365 8.680344 37 H 6.510396 5.573796 7.606920 6.818062 7.743786 38 H 6.874856 5.163823 7.721990 6.239834 7.448449 39 H 8.704060 6.881572 9.575422 7.946320 9.241484 40 H 11.149970 10.190626 12.375469 11.514696 12.545634 41 H 11.133064 9.363934 12.047894 10.426388 11.729321 42 H 9.279293 8.531099 10.408252 9.744902 10.622492 43 H 2.927580 4.311145 4.259460 5.312240 5.292634 44 H 9.750856 8.196775 10.477769 9.042754 10.155907 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323070 3.301016 0.000000 34 H 9.926057 2.578044 1.778475 0.000000 35 H 8.219010 3.061664 4.289494 4.727678 0.000000 36 H 9.955253 2.501203 4.743093 4.520060 1.775665 37 H 9.049649 2.483879 4.905980 4.855764 1.774301 38 H 8.613634 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310303 4.507691 4.621308 3.490965 40 H 13.895280 4.521078 6.125993 4.662535 6.452678 41 H 12.859435 5.808500 6.569963 6.159498 5.525943 42 H 11.905656 4.726895 3.641063 2.544244 6.711925 43 H 6.626660 5.172336 4.590750 5.263000 5.934249 44 H 11.147439 6.857701 4.779904 5.184215 7.047454 45 H 4.583086 6.842663 5.943473 7.047650 6.647613 46 H 4.597652 5.563018 4.412890 5.915808 3.817471 47 H 2.673696 8.957246 7.720617 9.090493 8.141763 48 H 2.673387 8.041581 6.636979 8.267087 6.066384 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983405 4.821882 0.000000 39 H 3.133832 4.672217 2.394668 0.000000 40 H 4.961200 6.180782 6.006826 4.954205 0.000000 41 H 4.505164 6.274353 4.731615 2.501101 4.303187 42 H 6.195798 7.016084 4.496713 5.224889 4.234244 43 H 6.849198 5.674908 6.556671 8.261230 9.376035 44 H 7.091667 8.242645 3.647985 4.460056 6.724189 45 H 7.970142 6.712358 7.409571 9.223227 11.207135 46 H 5.513659 4.974409 4.242874 5.854034 9.416259 47 H 9.700412 8.515550 8.757527 10.637817 13.290357 48 H 7.821862 7.237632 6.324748 7.910420 11.839944 41 42 43 44 45 41 H 0.000000 42 H 5.989795 0.000000 43 H 10.432956 7.587129 0.000000 44 H 5.409292 4.166864 9.274830 0.000000 45 H 11.589694 9.337795 2.281258 10.236705 0.000000 46 H 8.334647 7.935677 4.777575 7.400998 4.298872 47 H 13.105052 11.246537 4.716191 11.429263 2.459457 48 H 10.351874 10.136301 6.332081 8.995898 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769174647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1226585788 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 4.92D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001270 -0.000001731 -0.000001399 2 9 0.000000852 -0.000001208 0.000001052 3 9 -0.000000664 0.000000885 0.000002688 4 8 -0.000000548 0.000000772 0.000000576 5 7 0.000000315 -0.000000503 0.000002314 6 7 0.000000111 -0.000000169 -0.000001403 7 7 -0.000000185 0.000000206 0.000002652 8 7 0.000000238 -0.000000476 0.000004095 9 7 -0.000000813 0.000001226 -0.000003395 10 6 -0.000000040 0.000000038 0.000000584 11 6 0.000000170 -0.000000217 -0.000000617 12 6 0.000000512 -0.000000752 0.000001199 13 6 -0.000000187 0.000000268 0.000001146 14 6 -0.000000377 0.000000566 -0.000001257 15 6 0.000000465 -0.000000611 -0.000001144 16 6 0.000000224 -0.000000366 0.000001328 17 6 -0.000000825 0.000001114 0.000001474 18 6 0.000000534 -0.000000697 -0.000001843 19 6 0.000000066 -0.000000175 0.000001828 20 6 -0.000000993 0.000001333 0.000002019 21 6 0.000000606 -0.000000933 0.000003193 22 6 0.000001133 -0.000001574 -0.000001895 23 6 -0.000000508 0.000000684 0.000002199 24 6 0.000000259 -0.000000294 -0.000002193 25 6 -0.000000146 0.000000173 0.000003689 26 6 0.000000603 -0.000000757 -0.000002806 27 6 -0.000000363 0.000000582 -0.000001915 28 6 0.000000316 -0.000000347 -0.000003178 29 6 -0.000000586 0.000000967 -0.000002189 30 6 -0.000000282 0.000000503 -0.000002828 31 6 -0.000000686 0.000000869 -0.000003090 32 1 0.000000526 -0.000000734 -0.000000568 33 1 0.000000559 -0.000000807 0.000000880 34 1 0.000000939 -0.000001350 0.000001112 35 1 -0.000000743 0.000001068 -0.000001310 36 1 -0.000000584 0.000000836 -0.000000892 37 1 -0.000000218 0.000000354 -0.000002083 38 1 -0.000000604 0.000000815 0.000001293 39 1 -0.000001173 0.000001612 0.000001340 40 1 0.000000460 -0.000000682 0.000001997 41 1 -0.000001459 0.000002002 0.000002280 42 1 0.000001028 -0.000001515 0.000003089 43 1 0.000001539 -0.000002107 -0.000002212 44 1 -0.000000589 0.000000729 0.000004226 45 1 0.000001069 -0.000001429 -0.000003037 46 1 -0.000000651 0.000000933 -0.000001446 47 1 0.000000574 -0.000000738 -0.000003578 48 1 -0.000001144 0.000001637 -0.000001978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004226 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000012 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 85 DE= -4.55D-11 DEPred=-4.16D-12 R= 1.09D+01 Trust test= 1.09D+01 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00113 0.00226 0.00343 0.00369 0.00641 Eigenvalues --- 0.00675 0.01017 0.01239 0.01479 0.01541 Eigenvalues --- 0.01823 0.01911 0.01922 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02179 Eigenvalues --- 0.02183 0.02197 0.02206 0.02222 0.02229 Eigenvalues --- 0.02245 0.02256 0.02270 0.02277 0.02435 Eigenvalues --- 0.02478 0.02511 0.02775 0.03270 0.04048 Eigenvalues --- 0.04898 0.05082 0.05443 0.05623 0.05659 Eigenvalues --- 0.05680 0.05961 0.06282 0.06703 0.06944 Eigenvalues --- 0.07857 0.08509 0.08802 0.09213 0.12587 Eigenvalues --- 0.14220 0.14893 0.15599 0.15973 0.15999 Eigenvalues --- 0.16000 0.16006 0.16006 0.16012 0.16029 Eigenvalues --- 0.16071 0.16110 0.16250 0.16330 0.17315 Eigenvalues --- 0.17969 0.20269 0.20969 0.21789 0.22024 Eigenvalues --- 0.22541 0.22772 0.23102 0.23892 0.24216 Eigenvalues --- 0.24501 0.24751 0.24981 0.25008 0.25263 Eigenvalues --- 0.25438 0.25871 0.26169 0.26435 0.27582 Eigenvalues --- 0.28096 0.28692 0.30786 0.32058 0.32301 Eigenvalues --- 0.33079 0.33733 0.34282 0.34453 0.34463 Eigenvalues --- 0.34582 0.34726 0.34888 0.35242 0.35341 Eigenvalues --- 0.35371 0.35405 0.35471 0.35550 0.35595 Eigenvalues --- 0.35729 0.35939 0.35988 0.36211 0.36437 Eigenvalues --- 0.37749 0.41084 0.42029 0.42350 0.42752 Eigenvalues --- 0.43434 0.44714 0.45133 0.45747 0.46126 Eigenvalues --- 0.46575 0.46819 0.47312 0.47458 0.47775 Eigenvalues --- 0.49111 0.49478 0.49802 0.50186 0.52422 Eigenvalues --- 0.53295 0.53950 0.55573 0.56610 0.61356 Eigenvalues --- 0.63339 0.67258 1.26305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.37320367D-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= 1.13013755D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 -0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 -0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 0.00000 0.00000 -0.00000 -0.00000 2.10887 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25274 A60 2.06872 -0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07533 0.00000 0.00000 -0.00000 -0.00000 2.07533 A72 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A73 2.07375 0.00000 0.00000 -0.00000 -0.00000 2.07375 A74 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 -0.00000 0.00000 0.00000 0.00000 3.14163 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12651 0.00000 0.00000 0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85312 0.00000 0.00000 -0.00000 -0.00000 -2.85312 D6 -0.76855 -0.00000 0.00000 -0.00000 -0.00000 -0.76855 D7 1.34125 -0.00000 0.00000 -0.00000 -0.00000 1.34125 D8 3.00616 -0.00000 0.00000 -0.00000 -0.00000 3.00616 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01163 0.00000 0.00000 0.00000 0.00000 -1.01163 D11 1.06832 -0.00000 0.00000 -0.00000 -0.00000 1.06832 D12 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D13 1.94719 0.00000 0.00000 -0.00000 -0.00000 1.94719 D14 -2.25604 0.00000 0.00000 -0.00000 -0.00000 -2.25604 D15 -0.18820 0.00000 0.00000 -0.00000 -0.00000 -0.18820 D16 -0.02038 0.00000 0.00000 -0.00000 -0.00000 -0.02038 D17 3.12989 -0.00000 0.00000 0.00000 0.00000 3.12989 D18 -2.99384 -0.00000 0.00000 0.00000 0.00000 -2.99384 D19 0.15642 -0.00000 0.00000 0.00000 0.00000 0.15642 D20 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.12690 -0.00000 0.00000 -0.00000 -0.00000 3.12690 D22 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00092 D23 -3.12778 0.00000 0.00000 -0.00000 -0.00000 -3.12778 D24 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D25 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D26 0.01768 -0.00000 0.00000 -0.00000 -0.00000 0.01768 D27 -3.13304 -0.00000 0.00000 -0.00000 -0.00000 -3.13304 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.93662 -0.00000 0.00000 -0.00000 -0.00000 -0.93662 D31 1.22119 -0.00000 0.00000 -0.00000 -0.00000 1.22119 D32 -3.01189 -0.00000 0.00000 -0.00000 -0.00000 -3.01189 D33 -3.00727 -0.00000 0.00000 -0.00000 -0.00000 -3.00728 D34 -0.84947 0.00000 0.00000 -0.00000 -0.00000 -0.84947 D35 1.20064 -0.00000 0.00000 -0.00000 -0.00000 1.20063 D36 1.16884 -0.00000 0.00000 -0.00000 -0.00000 1.16884 D37 -2.95654 0.00000 0.00000 -0.00000 -0.00000 -2.95654 D38 -0.90644 -0.00000 0.00000 -0.00000 -0.00000 -0.90644 D39 1.23629 0.00000 0.00000 0.00000 0.00000 1.23629 D40 -0.84481 0.00000 0.00000 0.00000 0.00000 -0.84481 D41 -2.95508 0.00000 0.00000 0.00000 0.00000 -2.95508 D42 -2.98970 0.00000 0.00000 0.00000 0.00000 -2.98970 D43 1.21239 -0.00000 0.00000 0.00000 0.00000 1.21239 D44 -0.89788 -0.00000 0.00000 0.00000 0.00000 -0.89788 D45 -0.88608 0.00000 0.00000 0.00000 0.00000 -0.88608 D46 -2.96718 0.00000 0.00000 0.00000 0.00000 -2.96718 D47 1.20573 0.00000 0.00000 0.00000 0.00000 1.20573 D48 -3.05714 0.00000 0.00000 -0.00000 -0.00000 -3.05714 D49 0.07309 0.00000 0.00000 -0.00000 -0.00000 0.07309 D50 1.15562 -0.00000 0.00000 -0.00000 -0.00000 1.15562 D51 -1.99734 -0.00000 0.00000 -0.00000 -0.00000 -1.99734 D52 -0.95590 0.00000 0.00000 -0.00000 -0.00000 -0.95590 D53 2.17433 0.00000 0.00000 -0.00000 -0.00000 2.17433 D54 1.11578 -0.00000 0.00000 -0.00000 -0.00000 1.11577 D55 -0.98279 -0.00000 0.00000 -0.00000 -0.00000 -0.98279 D56 -3.07506 -0.00000 0.00000 -0.00000 -0.00000 -3.07506 D57 -1.05358 0.00000 0.00000 -0.00000 -0.00000 -1.05358 D58 3.13104 0.00000 0.00000 -0.00000 -0.00000 3.13104 D59 1.03877 0.00000 0.00000 -0.00000 -0.00000 1.03877 D60 -3.12177 -0.00000 0.00000 -0.00000 -0.00000 -3.12177 D61 1.06285 -0.00000 0.00000 -0.00000 -0.00000 1.06285 D62 -1.02942 -0.00000 0.00000 -0.00000 -0.00000 -1.02942 D63 1.87914 -0.00000 0.00000 -0.00001 -0.00001 1.87914 D64 -1.25135 -0.00000 0.00000 -0.00000 -0.00000 -1.25135 D65 -2.23767 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0.00000 -0.00000 -0.00000 3.13572 D84 -0.00595 0.00000 0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12643 0.00000 0.00000 -0.00000 -0.00000 -3.12643 D87 3.13051 0.00000 0.00000 0.00000 0.00000 3.13052 D88 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96779 -0.00000 0.00000 -0.00002 -0.00002 -2.96781 D90 0.17584 -0.00000 0.00000 -0.00002 -0.00002 0.17582 D91 0.18836 -0.00000 0.00000 -0.00002 -0.00002 0.18834 D92 -2.95120 -0.00000 0.00000 -0.00002 -0.00002 -2.95122 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13173 0.00000 0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00000 -0.00000 0.02244 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.760940D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632897 2.627161 2 9 0 -3.562647 -1.018322 1.751362 3 9 0 -6.953608 -0.906261 -1.480910 4 8 0 -0.769907 0.275731 -1.203477 5 7 0 -2.138955 1.986190 0.764099 6 7 0 1.556369 -1.068364 0.257615 7 7 0 -1.855396 2.696727 -0.349226 8 7 0 -3.726580 3.486143 0.631574 9 7 0 8.613735 0.927718 -1.745977 10 6 0 -1.497856 -0.216101 -0.101694 11 6 0 -0.873056 -1.582470 0.305142 12 6 0 -1.381978 0.793746 1.068194 13 6 0 -2.971751 -0.418644 -0.466332 14 6 0 -0.802264 -2.536172 -0.888785 15 6 0 0.489351 -1.405864 0.914312 16 6 0 -3.934342 -0.803539 0.467691 17 6 0 -3.417776 -0.208096 -1.772176 18 6 0 2.655961 -0.964141 1.077935 19 6 0 -5.274486 -0.974062 0.158746 20 6 0 -4.752325 -0.368029 -2.134231 21 6 0 -3.261105 2.458873 1.325357 22 6 0 2.411910 -1.233564 2.402324 23 6 0 -5.660334 -0.748621 -1.156086 24 6 0 3.943106 -0.572113 0.491567 25 6 0 -2.836283 3.584669 -0.383284 26 6 0 5.139613 -0.644994 1.221768 27 6 0 3.982992 -0.109344 -0.832971 28 6 0 6.342532 -0.258792 0.652492 29 6 0 5.180526 0.278016 -1.414098 30 6 0 6.367945 0.206250 -0.671340 31 6 0 7.605683 0.603708 -1.263627 32 1 0 -1.531015 -2.008843 1.069239 33 1 0 -0.331490 1.063789 1.198755 34 1 0 -1.765603 0.383486 2.000925 35 1 0 -0.133804 -2.135176 -1.652089 36 1 0 -1.794014 -2.674802 -1.327289 37 1 0 -0.424442 -3.511190 -0.570305 38 1 0 -0.985482 1.225374 -1.277934 39 1 0 -2.686369 0.083346 -2.517769 40 1 0 -5.988713 -1.269679 0.918508 41 1 0 -5.088762 -0.202633 -3.151986 42 1 0 -3.687218 2.035994 2.224057 43 1 0 3.095207 -1.209204 3.239884 44 1 0 -2.900745 4.328110 -1.165695 45 1 0 5.137237 -1.017347 2.241173 46 1 0 3.057550 -0.056054 -1.396287 47 1 0 7.264154 -0.319505 1.222270 48 1 0 5.204195 0.637771 -2.437805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545645 4.266736 6.301764 0.000000 5 N 4.998339 3.468239 6.048737 2.944710 0.000000 6 N 2.562172 5.332739 8.687258 3.058257 4.821021 7 N 5.869790 4.596603 6.344603 2.787338 1.350837 8 N 7.094564 4.644460 5.845469 4.734562 2.188144 9 N 9.345232 12.817283 15.677242 9.421897 11.092394 10 C 3.815780 2.888034 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373410 2.395721 3.814247 12 C 3.593734 2.916440 6.358539 2.409036 1.444788 13 C 4.998379 2.372116 4.137913 2.423563 2.826789 14 C 3.952745 4.110225 6.391108 2.829642 4.997052 15 C 1.749184 4.155662 7.834816 2.983039 4.293785 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233249 3.618393 3.615851 2.751130 3.589285 18 C 2.536737 6.255199 9.944589 4.298685 5.638632 19 C 6.554719 2.338541 2.347876 4.869175 4.354434 20 C 7.394372 4.115342 2.358425 4.140094 4.557671 21 C 5.883991 3.516147 5.730082 4.167394 1.340768 22 C 1.712529 6.013769 10.143942 5.040211 5.810420 23 C 7.505944 3.595314 1.342728 4.996781 4.854525 24 C 3.975737 7.623813 11.078841 5.079814 6.603837 25 C 7.016569 5.125606 6.190767 3.986439 2.087555 26 C 4.702765 8.726350 12.394303 6.453834 7.753074 27 C 4.966845 8.027557 10.984722 4.782845 6.664843 28 C 6.077140 9.994848 13.481764 7.370016 8.774283 29 C 6.285552 9.388488 12.191972 5.954160 7.825421 30 C 6.759512 10.294937 13.392419 7.157998 8.808861 31 C 8.184060 11.681298 14.638995 8.382225 10.048926 32 H 2.797433 2.360921 6.092903 3.311163 4.052529 33 H 3.241578 3.883419 7.410408 2.565923 2.075255 34 H 3.293316 2.292752 6.379813 3.357263 2.058590 35 H 4.400732 4.958609 6.931757 2.533446 5.181144 36 H 4.822408 3.917917 5.456441 3.125663 5.120326 37 H 3.893460 4.631723 7.088362 3.855000 5.911124 38 H 5.145154 4.566463 6.340630 0.976646 2.465612 39 H 6.426969 4.495221 4.501525 2.331781 3.832902 40 H 6.972902 2.577328 2.611570 5.841835 5.044319 41 H 8.347078 5.199730 2.601008 4.762145 5.369174 42 H 5.780775 3.093187 5.749169 4.832931 2.128633 43 H 2.449399 6.824893 11.106591 6.073516 6.613359 44 H 7.958258 6.126309 6.627496 4.578610 3.128740 45 H 4.435313 8.713661 12.651276 6.959311 8.009117 46 H 4.893348 7.393285 10.047552 3.846646 5.986794 47 H 6.780769 10.862224 14.484344 8.413364 9.692503 48 H 7.109454 9.856433 12.292756 6.111017 8.123563 6 7 8 9 10 6 N 0.000000 7 N 5.117060 0.000000 8 N 6.985194 2.255322 0.000000 9 N 7.602970 10.709016 12.825041 0.000000 10 C 3.191197 2.945110 4.383094 10.308068 0.000000 11 C 2.483680 4.438999 5.825804 10.025335 1.556552 12 C 3.571886 2.419616 3.596776 10.385172 1.549792 13 C 4.631425 3.311419 4.125837 11.733443 1.531781 14 C 3.005302 5.365020 6.865231 10.069476 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501106 4.152256 4.297836 12.858920 2.570165 17 C 5.440793 3.592188 4.418232 12.085033 2.544930 18 C 1.375824 5.982565 7.793657 6.859205 4.382383 19 C 6.832221 5.042113 4.744788 14.146640 3.860734 20 C 6.783141 4.579429 4.853501 13.434331 3.840033 21 C 6.065437 2.199277 1.324117 12.360799 3.507280 22 C 2.314956 6.420912 7.943063 7.768023 4.753063 23 C 7.360814 5.196056 4.986819 14.384267 4.326840 24 C 2.448983 6.709313 8.678314 5.391741 5.484776 25 C 6.430929 1.323533 1.353615 11.832972 4.039373 26 C 3.734766 7.909822 9.799184 4.832231 6.781703 27 C 2.828002 6.495754 8.631913 4.832480 5.530447 28 C 4.870184 8.771805 10.742998 3.509818 7.876694 29 C 4.212111 7.515871 9.685731 3.509869 6.824027 30 C 5.063484 8.598231 10.693677 2.592090 7.897702 31 C 6.457879 9.732876 11.845691 1.163535 9.213935 32 H 3.327938 4.925409 5.933543 10.929995 2.141520 33 H 2.999305 2.717539 4.209054 9.418440 2.165571 34 H 4.022748 3.298841 3.917529 11.048354 2.202772 35 H 2.764370 5.292316 7.051410 9.268742 2.819079 36 H 4.039508 5.460191 6.747533 11.021555 2.763150 37 H 3.252147 6.374538 7.830154 10.137788 3.497060 38 H 3.752353 1.945283 4.033723 9.615230 1.929745 39 H 5.199040 3.496119 4.751782 11.357860 2.709179 40 H 7.576646 5.867182 5.274222 15.005316 4.724260 41 H 7.518818 5.168791 5.456916 13.820744 4.711589 42 H 6.403057 3.227062 2.154179 12.973161 3.908243 43 H 3.358837 7.255789 8.682531 7.738177 5.766162 44 H 7.142380 2.102567 2.149672 12.020093 4.873402 45 H 4.093864 8.330752 10.071717 5.636194 7.082053 46 H 2.452287 5.728104 7.917310 5.653431 4.738492 47 H 5.836965 9.733111 11.645949 3.491050 8.862076 48 H 4.845908 7.644559 9.863724 3.491083 7.148706 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060893 0.000000 15 C 1.502808 2.892030 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827787 4.486795 17 C 3.560864 3.635362 1.395886 3.611263 4.890553 18 C 3.665174 4.403999 5.861183 4.277685 2.217225 19 C 4.445692 4.370796 2.449857 4.851626 5.829164 20 C 4.740689 4.792127 2.440265 4.674928 6.151900 21 C 4.803755 2.523866 3.402055 5.991560 5.401025 22 C 3.912916 4.503718 6.154436 4.781119 2.437232 23 C 5.074300 5.062672 2.795197 5.183399 6.522051 24 C 4.924530 5.527621 6.982577 5.318030 3.578027 25 C 5.570234 3.465695 4.006465 6.469734 6.135879 26 C 6.153963 6.680173 8.288253 6.583076 4.722117 27 C 5.200635 5.763063 6.971265 5.365751 4.115760 28 C 7.344215 7.806965 9.382600 7.655724 5.970264 29 C 6.562244 7.035212 8.236699 6.632450 5.501279 30 C 7.522309 7.964449 9.362823 7.679848 6.298498 31 C 8.895472 9.287171 10.656594 8.982924 7.708695 32 H 1.094783 2.806549 2.638642 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187979 2.617991 34 H 2.745415 1.088793 2.861042 4.219342 3.076901 35 H 2.163962 4.187655 3.522278 1.090995 2.739824 36 H 2.169374 4.235437 2.686738 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733405 38 H 3.225330 2.418228 2.703101 3.786058 3.728872 39 H 3.745914 3.881396 2.131158 3.614598 4.907354 40 H 5.161783 5.049963 3.426966 5.636449 6.479497 41 H 5.623865 5.704641 3.426534 5.379735 7.006989 42 H 4.969409 2.862400 3.711514 6.238385 5.568263 43 H 4.949662 5.364069 7.153251 5.830697 3.498206 44 H 6.419488 4.448443 4.798523 7.183221 6.978369 45 H 6.339653 6.867030 8.569989 6.883396 4.849159 46 H 4.546919 5.148324 6.111363 4.615919 3.708976 47 H 8.285553 8.718869 10.374727 8.627704 6.868258 48 H 7.027532 7.462843 8.476368 6.967849 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620444 6.751668 0.000000 19 C 1.385825 2.786133 7.983545 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439792 4.090474 6.840315 4.147255 4.709975 22 C 6.648507 7.243153 1.373373 8.011346 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880883 7.709710 1.467739 9.232353 9.085537 25 C 4.602853 4.080713 7.279531 5.198140 4.728726 26 C 9.106615 9.076535 2.508201 10.473384 10.449396 27 C 8.053434 7.460779 2.478558 9.350515 8.835494 28 C 10.292961 10.057097 3.777477 11.649485 11.440000 29 C 9.369723 8.619473 3.758539 10.646540 9.979854 30 C 10.414134 9.856159 4.267155 11.731513 11.230773 31 C 11.753722 11.065003 5.695684 13.054166 12.426688 32 H 2.755104 3.856967 4.315350 3.989153 4.830251 33 H 4.123338 4.468700 3.612749 5.446803 5.718626 34 H 2.909169 4.161242 4.713623 4.189131 5.156044 35 H 4.550913 3.809531 4.075187 5.572604 4.968500 36 H 3.362229 2.986497 5.339825 4.149036 3.837181 37 H 4.552825 4.616814 4.323544 5.521908 5.572781 38 H 3.982395 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524324 3.870426 2.149189 40 H 2.154289 3.869942 8.651540 1.083857 3.414797 41 H 3.846535 2.167049 8.857362 3.404489 1.084607 42 H 3.347960 4.591124 7.109875 3.980623 5.090035 43 H 7.567310 8.279004 2.219688 8.921909 9.548426 44 H 5.483620 4.605682 7.994922 5.958340 5.140052 45 H 9.245782 9.484203 2.740928 10.618020 10.833707 46 H 7.274593 6.488008 2.666022 8.525473 7.850862 47 H 11.234322 11.094267 4.655302 12.600676 12.476547 48 H 9.697017 8.688897 4.628180 10.915257 10.011797 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711887 8.835077 0.000000 24 C 7.860200 2.536350 9.745357 0.000000 25 C 2.089820 7.649739 5.229712 8.000270 0.000000 26 C 8.956383 3.029933 11.059104 1.403614 9.169578 27 C 7.983173 3.768196 9.669892 1.403619 7.768555 28 C 10.003414 4.411562 12.148238 2.425141 10.004783 29 C 9.139031 4.951281 10.892419 2.426003 8.733027 30 C 10.088594 5.212551 12.075854 2.799651 9.808900 31 C 11.323937 6.617404 13.335200 4.228206 10.894759 32 H 4.797842 4.233773 4.857109 5.688928 5.924603 33 H 3.247296 3.775269 6.101368 4.631249 3.889945 34 H 2.645779 4.497509 5.139778 5.981697 4.132600 35 H 6.304798 4.871533 5.719360 4.864117 6.452122 36 H 5.961837 5.803186 4.322952 6.375271 6.415484 37 H 6.876180 4.697765 5.948907 5.370403 7.496877 38 H 3.671118 5.579691 5.075997 5.536523 3.129239 39 H 4.554456 7.206526 3.375028 7.309971 4.103384 40 H 4.637614 8.530738 2.164087 9.965436 5.932720 41 H 5.520013 9.390062 2.146722 9.746109 5.204135 42 H 1.080769 6.922511 4.803399 8.247763 3.149717 43 H 7.584386 1.081201 9.807966 2.945855 8.443408 44 H 3.135163 8.478636 5.778289 8.578870 1.081215 45 H 9.135369 2.738635 11.322593 2.164555 9.573053 46 H 7.325135 4.028998 8.748648 2.148144 7.001307 47 H 10.886280 5.076643 13.148502 3.409853 10.947109 48 H 9.441351 5.892843 11.027369 3.411068 8.806506 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810333 6.134392 8.076454 7.512754 8.386288 33 H 5.731792 4.911100 6.825701 6.150346 7.008214 34 H 7.024733 6.428078 8.244553 7.740945 8.563120 35 H 6.187781 4.660789 7.125647 5.841425 6.979749 36 H 7.661135 6.340324 8.715504 7.574356 8.680340 37 H 6.510401 5.573780 7.606922 6.818045 7.743778 38 H 6.874852 5.163836 7.721988 6.239847 7.448454 39 H 8.704057 6.881573 9.575420 7.946321 9.241483 40 H 11.149971 10.190630 12.375470 11.514700 12.545636 41 H 11.133062 9.363933 12.047892 10.426387 11.729319 42 H 9.279291 8.531120 10.408254 9.744924 10.622505 43 H 2.927579 4.311148 4.259460 5.312243 5.292636 44 H 9.750851 8.196800 10.477769 9.042781 10.155921 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323083 3.301016 0.000000 34 H 9.926067 2.578044 1.778475 0.000000 35 H 8.219006 3.061664 4.289495 4.727678 0.000000 36 H 9.955249 2.501203 4.743093 4.520060 1.775665 37 H 9.049640 2.483880 4.905981 4.855764 1.774301 38 H 8.613640 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310305 4.507691 4.621308 3.490964 40 H 13.895283 4.521079 6.125993 4.662535 6.452675 41 H 12.859433 5.808502 6.569963 6.159498 5.525940 42 H 11.905671 4.726893 3.641063 2.544243 6.711924 43 H 6.626662 5.172336 4.590747 5.262999 5.934251 44 H 11.147456 6.857701 4.779904 5.184215 7.047453 45 H 4.583085 6.842666 5.943461 7.047642 6.647624 46 H 4.597651 5.563015 4.412922 5.915831 3.817450 47 H 2.673696 8.957248 7.720613 9.090491 8.141769 48 H 2.673387 8.041578 6.637007 8.267108 6.066368 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983407 4.821882 0.000000 39 H 3.133835 4.672218 2.394668 0.000000 40 H 4.961197 6.180781 6.006826 4.954205 0.000000 41 H 4.505164 6.274353 4.731614 2.501101 4.303187 42 H 6.195795 7.016083 4.496713 5.224887 4.234242 43 H 6.849199 5.674911 6.556666 8.261227 9.376036 44 H 7.091667 8.242644 3.647985 4.460053 6.724187 45 H 7.970151 6.712372 7.409561 9.223224 11.207135 46 H 5.513644 4.974382 4.242897 5.854038 9.416264 47 H 9.700416 8.515556 8.757521 10.637814 13.290357 48 H 7.821848 7.237609 6.324767 7.910422 11.839949 41 42 43 44 45 41 H 0.000000 42 H 5.989793 0.000000 43 H 10.432954 7.587128 0.000000 44 H 5.409288 4.166864 9.274827 0.000000 45 H 11.589692 9.337783 2.281253 10.236689 0.000000 46 H 8.334648 7.935708 4.777578 7.401036 4.298872 47 H 13.105049 11.246533 4.716189 11.429255 2.459456 48 H 10.351874 10.136332 6.332084 8.995938 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1768532643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1225943726 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2400. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2400. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2441 669. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 2 cycles NFock= 2 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 0.000001261 -0.000001744 -0.000001390 2 9 0.000000840 -0.000001209 0.000001061 3 9 -0.000000682 0.000000882 0.000002685 4 8 -0.000000567 0.000000759 0.000000539 5 7 0.000000208 -0.000000561 0.000002468 6 7 0.000000113 -0.000000165 -0.000001438 7 7 -0.000000141 0.000000200 0.000002605 8 7 0.000000277 -0.000000532 0.000004161 9 7 -0.000000851 0.000001218 -0.000003376 10 6 -0.000000031 0.000000020 0.000000606 11 6 0.000000133 -0.000000230 -0.000000616 12 6 0.000000523 -0.000000743 0.000001202 13 6 -0.000000217 0.000000253 0.000001132 14 6 -0.000000376 0.000000562 -0.000001272 15 6 0.000000531 -0.000000583 -0.000001127 16 6 0.000000218 -0.000000345 0.000001251 17 6 -0.000000802 0.000001101 0.000001529 18 6 0.000000418 -0.000000712 -0.000001886 19 6 0.000000116 -0.000000174 0.000001874 20 6 -0.000000969 0.000001338 0.000002009 21 6 0.000000651 -0.000000911 0.000003141 22 6 0.000001135 -0.000001586 -0.000001816 23 6 -0.000000528 0.000000682 0.000002205 24 6 0.000000314 -0.000000285 -0.000002173 25 6 -0.000000225 0.000000259 0.000003657 26 6 0.000000650 -0.000000776 -0.000002763 27 6 -0.000000408 0.000000605 -0.000001985 28 6 0.000000311 -0.000000378 -0.000003140 29 6 -0.000000593 0.000000990 -0.000002188 30 6 -0.000000324 0.000000499 -0.000002814 31 6 -0.000000563 0.000000905 -0.000003150 32 1 0.000000534 -0.000000732 -0.000000573 33 1 0.000000565 -0.000000796 0.000000887 34 1 0.000000951 -0.000001344 0.000001087 35 1 -0.000000743 0.000001069 -0.000001304 36 1 -0.000000575 0.000000843 -0.000000884 37 1 -0.000000221 0.000000356 -0.000002074 38 1 -0.000000597 0.000000816 0.000001300 39 1 -0.000001166 0.000001604 0.000001344 40 1 0.000000454 -0.000000679 0.000001994 41 1 -0.000001472 0.000001999 0.000002263 42 1 0.000001051 -0.000001486 0.000003033 43 1 0.000001552 -0.000002110 -0.000002225 44 1 -0.000000581 0.000000726 0.000004216 45 1 0.000001057 -0.000001459 -0.000003061 46 1 -0.000000663 0.000000952 -0.000001424 47 1 0.000000587 -0.000000762 -0.000003588 48 1 -0.000001154 0.000001666 -0.000001981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004216 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000032 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 86 Trust test= 0.00D+00 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00144 0.00255 0.00319 0.00368 0.00638 Eigenvalues --- 0.00678 0.01018 0.01232 0.01487 0.01540 Eigenvalues --- 0.01822 0.01906 0.01921 0.02050 0.02063 Eigenvalues --- 0.02123 0.02131 0.02164 0.02171 0.02178 Eigenvalues --- 0.02183 0.02197 0.02206 0.02222 0.02229 Eigenvalues --- 0.02245 0.02256 0.02269 0.02273 0.02435 Eigenvalues --- 0.02482 0.02511 0.02776 0.03280 0.04056 Eigenvalues --- 0.04903 0.05102 0.05430 0.05623 0.05659 Eigenvalues --- 0.05682 0.05961 0.06277 0.06699 0.06970 Eigenvalues --- 0.07878 0.08492 0.08790 0.09205 0.12555 Eigenvalues --- 0.14117 0.14860 0.15579 0.15971 0.15998 Eigenvalues --- 0.16000 0.16005 0.16006 0.16011 0.16031 Eigenvalues --- 0.16068 0.16111 0.16226 0.16333 0.17314 Eigenvalues --- 0.17954 0.20274 0.20941 0.21861 0.22005 Eigenvalues --- 0.22541 0.22772 0.23152 0.23944 0.24220 Eigenvalues --- 0.24482 0.24734 0.24979 0.25007 0.25249 Eigenvalues --- 0.25419 0.25851 0.26136 0.26461 0.27567 Eigenvalues --- 0.28096 0.28691 0.30786 0.32064 0.32215 Eigenvalues --- 0.33044 0.33707 0.34267 0.34452 0.34457 Eigenvalues --- 0.34580 0.34731 0.34879 0.35278 0.35340 Eigenvalues --- 0.35368 0.35390 0.35468 0.35549 0.35573 Eigenvalues --- 0.35717 0.35938 0.35982 0.36225 0.36401 Eigenvalues --- 0.37765 0.41140 0.42035 0.42358 0.42754 Eigenvalues --- 0.43437 0.44634 0.45164 0.45727 0.45995 Eigenvalues --- 0.46564 0.46620 0.47253 0.47446 0.47777 Eigenvalues --- 0.48832 0.49483 0.49703 0.50127 0.52409 Eigenvalues --- 0.53398 0.53941 0.55555 0.56536 0.61243 Eigenvalues --- 0.63329 0.67046 1.26450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.77058198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43788689D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 -0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 -0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 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2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 -0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 -0.00000 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0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.293859D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632918 2.627162 2 9 0 -3.562641 -1.018293 1.751376 3 9 0 -6.953619 -0.906259 -1.480879 4 8 0 -0.769910 0.275701 -1.203497 5 7 0 -2.138933 1.986194 0.764067 6 7 0 1.556363 -1.068369 0.257618 7 7 0 -1.855374 2.696715 -0.349268 8 7 0 -3.726546 3.486159 0.631533 9 7 0 8.613718 0.927779 -1.745951 10 6 0 -1.497854 -0.216113 -0.101703 11 6 0 -0.873061 -1.582480 0.305148 12 6 0 -1.381963 0.793748 1.068172 13 6 0 -2.971753 -0.418652 -0.466329 14 6 0 -0.802274 -2.536196 -0.888768 15 6 0 0.489347 -1.405875 0.914316 16 6 0 -3.934341 -0.803527 0.467704 17 6 0 -3.417783 -0.208121 -1.772174 18 6 0 2.655956 -0.964151 1.077938 19 6 0 -5.274488 -0.974046 0.158769 20 6 0 -4.752335 -0.368051 -2.134219 21 6 0 -3.261076 2.458892 1.325326 22 6 0 2.411909 -1.233583 2.402325 23 6 0 -5.660341 -0.748623 -1.156065 24 6 0 3.943100 -0.572113 0.491572 25 6 0 -2.836254 3.584665 -0.383331 26 6 0 5.139619 -0.645075 1.221745 27 6 0 3.982969 -0.109249 -0.832933 28 6 0 6.342535 -0.258858 0.652474 29 6 0 5.180501 0.278128 -1.414055 30 6 0 6.367933 0.206281 -0.671324 31 6 0 7.605668 0.603756 -1.263605 32 1 0 -1.531022 -2.008842 1.069250 33 1 0 -0.331472 1.063786 1.198723 34 1 0 -1.765585 0.383502 2.000911 35 1 0 -0.133811 -2.135212 -1.652076 36 1 0 -1.794024 -2.674824 -1.327272 37 1 0 -0.424459 -3.511213 -0.570278 38 1 0 -0.985477 1.225345 -1.277963 39 1 0 -2.686378 0.083306 -2.517775 40 1 0 -5.988713 -1.269647 0.918539 41 1 0 -5.088776 -0.202668 -3.151976 42 1 0 -3.687188 2.036027 2.224033 43 1 0 3.095209 -1.209221 3.239883 44 1 0 -2.900714 4.328097 -1.165751 45 1 0 5.137252 -1.017509 2.241120 46 1 0 3.057518 -0.055898 -1.396229 47 1 0 7.264167 -0.319634 1.222230 48 1 0 5.204159 0.637957 -2.437736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771106 4.686017 0.000000 4 O 4.545660 4.266736 6.301763 0.000000 5 N 4.998357 3.468237 6.048740 2.944710 0.000000 6 N 2.562172 5.332731 8.687257 3.058255 4.821002 7 N 5.869809 4.596602 6.344608 2.787337 1.350837 8 N 7.094581 4.644459 5.845478 4.734562 2.188144 9 N 9.345230 12.817262 15.677243 9.421886 11.092338 10 C 3.815790 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395722 3.814246 12 C 3.593750 2.916439 6.358540 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826791 14 C 3.952736 4.110233 6.391113 2.829640 4.997052 15 C 1.749184 4.155658 7.834814 2.983044 4.293782 16 C 5.235002 1.353551 3.594936 3.737816 3.330745 17 C 6.233253 3.618393 3.615851 2.751129 3.589288 18 C 2.536736 6.255190 9.944587 4.298689 5.638618 19 C 6.554717 2.338541 2.347876 4.869174 4.354435 20 C 7.394373 4.115342 2.358426 4.140093 4.557675 21 C 5.884006 3.516146 5.730087 4.167394 1.340768 22 C 1.712529 6.013762 10.143940 5.040224 5.810424 23 C 7.505943 3.595314 1.342728 4.996780 4.854528 24 C 3.975736 7.623800 11.078839 5.079813 6.603810 25 C 7.016588 5.125606 6.190775 3.986439 2.087555 26 C 4.702765 8.726346 12.394304 6.453848 7.753087 27 C 4.966842 8.027531 10.984717 4.782820 6.664757 28 C 6.077139 9.994841 13.481766 7.370024 8.774282 29 C 6.285549 9.388461 12.191969 5.954136 7.825333 30 C 6.759510 10.294919 13.392418 7.157991 8.808815 31 C 8.184057 11.681279 14.638995 8.382216 10.048873 32 H 2.797431 2.360923 6.092897 3.311163 4.052530 33 H 3.241601 3.883418 7.410410 2.565924 2.075255 34 H 3.293328 2.292751 6.379815 3.357263 2.058590 35 H 4.400724 4.958616 6.931768 2.533446 5.181144 36 H 4.822401 3.917930 5.456448 3.125656 5.120327 37 H 3.893445 4.631729 7.088364 3.854999 5.911124 38 H 5.145170 4.566462 6.340633 0.976646 2.465611 39 H 6.426975 4.495221 4.501526 2.331779 3.832906 40 H 6.972897 2.577328 2.611570 5.841835 5.044320 41 H 8.347080 5.199730 2.601008 4.762144 5.369179 42 H 5.780788 3.093184 5.749173 4.832931 2.128632 43 H 2.449401 6.824886 11.106588 6.073529 6.613364 44 H 7.958277 6.126309 6.627505 4.578610 3.128740 45 H 4.435313 8.713667 12.651277 6.959335 8.009169 46 H 4.893344 7.393249 10.047544 3.846597 5.986663 47 H 6.780769 10.862223 14.484348 8.413380 9.692526 48 H 7.109450 9.856399 12.292751 6.110980 8.123441 6 7 8 9 10 6 N 0.000000 7 N 5.117042 0.000000 8 N 6.985174 2.255322 0.000000 9 N 7.602971 10.708957 12.824970 0.000000 10 C 3.191190 2.945110 4.383095 10.308052 0.000000 11 C 2.483681 4.438999 5.825805 10.025338 1.556551 12 C 3.571867 2.419615 3.596777 10.385128 1.549792 13 C 4.631421 3.311422 4.125840 11.733433 1.531781 14 C 3.005309 5.365019 6.865234 10.069499 2.546780 15 C 1.297568 4.891381 6.464187 8.861623 2.529189 16 C 5.501100 4.152257 4.297839 12.858907 2.570165 17 C 5.440791 3.592193 4.418240 12.085032 2.544929 18 C 1.375824 5.982554 7.793643 6.859204 4.382379 19 C 6.832217 5.042115 4.744793 14.146631 3.860735 20 C 6.783141 4.579435 4.853511 13.434333 3.840033 21 C 6.065417 2.199277 1.324117 12.360736 3.507280 22 C 2.314956 6.420920 7.943066 7.768019 4.753067 23 C 7.360812 5.196061 4.986827 14.384265 4.326840 24 C 2.448983 6.709288 8.678285 5.391740 5.484769 25 C 6.430911 1.323533 1.353615 11.832905 4.039374 26 C 3.734761 7.909840 9.799200 4.832231 6.781708 27 C 2.828009 6.495662 8.631816 4.832480 5.530420 28 C 4.870181 8.771808 10.742997 3.509818 7.876694 29 C 4.212117 7.515776 9.685628 3.509869 6.824000 30 C 5.063485 8.598184 10.693622 2.592090 7.897689 31 C 6.457880 9.732822 11.845627 1.163535 9.213920 32 H 3.327940 4.925410 5.933544 10.929998 2.141520 33 H 2.999280 2.717538 4.209053 9.418388 2.165571 34 H 4.022727 3.298841 3.917530 11.048310 2.202771 35 H 2.764376 5.292316 7.051413 9.268765 2.819080 36 H 4.039513 5.460191 6.747538 11.021576 2.763149 37 H 3.252161 6.374538 7.830156 10.137826 3.497059 38 H 3.752343 1.945283 4.033722 9.615202 1.929746 39 H 5.199040 3.496126 4.751789 11.357862 2.709178 40 H 7.576641 5.867184 5.274226 15.005305 4.724260 41 H 7.518819 5.168798 5.456927 13.820752 4.711589 42 H 6.403037 3.227062 2.154179 12.973098 3.908243 43 H 3.358837 7.255799 8.682535 7.738169 5.766167 44 H 7.142363 2.102567 2.149672 12.020023 4.873403 45 H 4.093854 8.330810 10.071778 5.636196 7.082068 46 H 2.452300 5.727959 7.917166 5.653431 4.738447 47 H 5.836961 9.733139 11.645976 3.491049 8.862084 48 H 4.845916 7.644423 9.863578 3.491083 7.148669 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905659 3.060896 0.000000 15 C 1.502808 2.892025 3.854867 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827793 4.486792 17 C 3.560862 3.635364 1.395886 3.611264 4.890553 18 C 3.665173 4.403986 5.861180 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851633 5.829161 20 C 4.740687 4.792128 2.440265 4.674931 6.151900 21 C 4.803756 2.523866 3.402057 5.991563 5.401021 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074299 5.062673 2.795197 5.183404 6.522049 24 C 4.924531 5.527597 6.982572 5.318039 3.578027 25 C 5.570235 3.465695 4.006469 6.469735 6.135878 26 C 6.153958 6.680181 8.288257 6.583061 4.722113 27 C 5.200642 5.762994 6.971247 5.365794 4.115764 28 C 7.344211 7.806962 9.382602 7.655717 5.970261 29 C 6.562251 7.035144 8.236682 6.632492 5.501282 30 C 7.522311 7.964412 9.362815 7.679866 6.298498 31 C 8.895474 9.287130 10.656585 8.982945 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187976 2.617986 34 H 2.745414 1.088793 2.861042 4.219342 3.076894 35 H 2.163962 4.187653 3.522285 1.090995 2.739822 36 H 2.169374 4.235438 2.686741 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225331 2.418227 2.703103 3.786056 3.728875 39 H 3.745912 3.881397 2.131157 3.614596 4.907356 40 H 5.161783 5.049963 3.426966 5.636457 6.479493 41 H 5.623863 5.704643 3.426534 5.379736 7.006989 42 H 4.969409 2.862400 3.711515 6.238387 5.568257 43 H 4.949662 5.364073 7.153253 5.830694 3.498206 44 H 6.419489 4.448442 4.798527 7.183222 6.978368 45 H 6.339641 6.867068 8.569998 6.883356 4.849150 46 H 4.546932 5.148219 6.111335 4.615993 3.708983 47 H 8.285548 8.718883 10.374733 8.627684 6.868254 48 H 7.027543 7.462752 8.476344 6.967911 6.135385 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620438 6.751668 0.000000 19 C 1.385825 2.786133 7.983540 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439793 4.090479 6.840299 4.147258 4.709981 22 C 6.648504 7.243157 1.373373 8.011342 8.523836 23 C 2.370383 2.387635 8.613827 1.388700 1.387839 24 C 7.880875 7.709710 1.467739 9.232347 9.085538 25 C 4.602856 4.080721 7.279519 5.198144 4.728736 26 C 9.106615 9.076541 2.508200 10.473383 10.449401 27 C 8.053415 7.460770 2.478558 9.350501 8.835489 28 C 10.292958 10.057102 3.777476 11.649484 11.440006 29 C 9.369704 8.619466 3.758539 10.646526 9.979851 30 C 10.414123 9.856158 4.267154 11.731504 11.230774 31 C 11.753710 11.065002 5.695683 13.054158 12.426690 32 H 2.755101 3.856962 4.315350 3.989149 4.830245 33 H 4.123338 4.468702 3.612733 5.446804 5.718627 34 H 2.909169 4.161243 4.713605 4.189132 5.156046 35 H 4.550921 3.809538 4.075188 5.572614 4.968509 36 H 3.362239 2.986495 5.339828 4.149047 3.837182 37 H 4.552828 4.616813 4.323551 5.521912 5.572781 38 H 3.982395 2.866214 4.858415 5.029626 4.178673 39 H 3.355141 1.084345 6.524328 3.870426 2.149189 40 H 2.154289 3.869942 8.651533 1.083857 3.414797 41 H 3.846535 2.167049 8.857364 3.404489 1.084607 42 H 3.347961 4.591127 7.109858 3.980625 5.090039 43 H 7.567307 8.279008 2.219687 8.921905 9.548428 44 H 5.483623 4.605690 7.994911 5.958345 5.140063 45 H 9.245788 9.484212 2.740925 10.618023 10.833712 46 H 7.274565 6.487992 2.666023 8.525453 7.850852 47 H 11.234324 11.094276 4.655301 12.600677 12.476554 48 H 9.696992 8.688884 4.628180 10.915239 10.011790 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711892 8.835075 0.000000 24 C 7.860170 2.536348 9.745355 0.000000 25 C 2.089820 7.649746 5.229720 8.000243 0.000000 26 C 8.956395 3.029935 11.059106 1.403614 9.169597 27 C 7.983084 3.768190 9.669884 1.403619 7.768459 28 C 10.003411 4.411563 12.148240 2.425141 10.004785 29 C 9.138937 4.951275 10.892412 2.426002 8.732923 30 C 10.088542 5.212548 12.075852 2.799651 9.808847 31 C 11.323878 6.617400 13.335198 4.228206 10.894698 32 H 4.797844 4.233772 4.857103 5.688929 5.924604 33 H 3.247296 3.775275 6.101369 4.631218 3.889944 34 H 2.645780 4.497505 5.139779 5.981671 4.132600 35 H 6.304800 4.871529 5.719370 4.864124 6.452124 36 H 5.961842 5.803184 4.322958 6.375279 6.415486 37 H 6.876181 4.697760 5.948909 5.370419 7.496879 38 H 3.671117 5.579702 5.075999 5.536513 3.129238 39 H 4.554461 7.206533 3.375029 7.309974 4.103392 40 H 4.637616 8.530731 2.164087 9.965428 5.932723 41 H 5.520020 9.390065 2.146722 9.746113 5.204146 42 H 1.080769 6.922508 4.803402 8.247733 3.149717 43 H 7.584388 1.081201 9.807964 2.945851 8.443416 44 H 3.135163 8.478644 5.778298 8.578844 1.081215 45 H 9.135423 2.738643 11.322596 2.164555 9.573116 46 H 7.325003 4.028990 8.748635 2.148145 7.001158 47 H 10.886302 5.076646 13.148507 3.409852 10.947140 48 H 9.441220 5.892835 11.027359 3.411068 8.806356 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451727 2.451551 1.428555 32 H 6.810328 6.134400 8.076451 7.512762 8.386290 33 H 5.731803 4.911012 6.825697 6.150261 7.008168 34 H 7.024735 6.428013 8.244545 7.740879 8.563081 35 H 6.187763 4.660837 7.125638 5.841471 6.979766 36 H 7.661120 6.340363 8.715497 7.574395 8.680356 37 H 6.510380 5.573847 7.606914 6.818112 7.743808 38 H 6.874868 5.163783 7.721995 6.239794 7.448432 39 H 8.704066 6.881567 9.575429 7.946317 9.241486 40 H 11.149968 10.190614 12.375466 11.514684 12.545626 41 H 11.133068 9.363934 12.047899 10.426389 11.729325 42 H 9.279300 8.531035 10.408249 9.744835 10.622454 43 H 2.927585 4.311136 4.259461 5.312230 5.292628 44 H 9.750873 8.196701 10.477774 9.042674 10.155867 45 H 1.085283 3.406921 2.133555 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323033 3.301019 0.000000 34 H 9.926024 2.578046 1.778475 0.000000 35 H 8.219026 3.061664 4.289489 4.727676 0.000000 36 H 9.955268 2.501204 4.743091 4.520063 1.775665 37 H 9.049675 2.483879 4.905978 4.855763 1.774301 38 H 8.613614 4.033236 2.566670 3.473943 3.486924 39 H 10.381234 4.310299 4.507692 4.621309 3.490968 40 H 13.895272 4.521076 6.125993 4.662536 6.452685 41 H 12.859439 5.808496 6.569964 6.159499 5.525949 42 H 11.905613 4.726895 3.641064 2.544244 6.711926 43 H 6.626653 5.172335 4.590755 5.262997 5.934247 44 H 11.147392 6.857702 4.779903 5.184216 7.047456 45 H 4.583086 6.842653 5.943510 7.047673 6.647582 46 H 4.597651 5.563028 4.412790 5.915738 3.817537 47 H 2.673696 8.957242 7.720630 9.090499 8.141746 48 H 2.673387 8.041589 6.636895 8.267023 6.066436 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983402 4.821881 0.000000 39 H 3.133827 4.672215 2.394672 0.000000 40 H 4.961210 6.180786 6.006827 4.954205 0.000000 41 H 4.505162 6.274352 4.731618 2.501101 4.303187 42 H 6.195801 7.016085 4.496712 5.224891 4.234243 43 H 6.849196 5.674905 6.556679 8.261235 9.376029 44 H 7.091668 8.242646 3.647985 4.460063 6.724190 45 H 7.970113 6.712313 7.409598 9.223235 11.207135 46 H 5.513710 4.974491 4.242803 5.854023 9.416243 47 H 9.700397 8.515528 8.757542 10.637826 13.290356 48 H 7.821906 7.237703 6.324689 7.910412 11.839929 41 42 43 44 45 41 H 0.000000 42 H 5.989797 0.000000 43 H 10.432958 7.587127 0.000000 44 H 5.409301 4.166864 9.274836 0.000000 45 H 11.589698 9.337832 2.281276 10.236756 0.000000 46 H 8.334645 7.935585 4.777563 7.400882 4.298872 47 H 13.105059 11.246552 4.716196 11.429290 2.459458 48 H 10.351875 10.136209 6.332069 8.995779 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1774688816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1232099813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2096. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2814 2617. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2096. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001221 -0.000001739 -0.000001398 2 9 0.000000841 -0.000001209 0.000001020 3 9 -0.000000584 0.000000893 0.000002712 4 8 -0.000000485 0.000000730 0.000000665 5 7 0.000000643 -0.000000636 0.000002138 6 7 0.000000162 -0.000000147 -0.000001293 7 7 -0.000000302 0.000000221 0.000002770 8 7 0.000000235 -0.000000398 0.000003951 9 7 -0.000000774 0.000001240 -0.000003428 10 6 -0.000000006 0.000000093 0.000000550 11 6 0.000000185 -0.000000200 -0.000000646 12 6 0.000000502 -0.000000683 0.000001238 13 6 -0.000000174 0.000000262 0.000001144 14 6 -0.000000382 0.000000534 -0.000001291 15 6 0.000000378 -0.000000653 -0.000001116 16 6 0.000000186 -0.000000393 0.000001442 17 6 -0.000000873 0.000001126 0.000001393 18 6 0.000000653 -0.000000691 -0.000001817 19 6 0.000000161 -0.000000183 0.000001926 20 6 -0.000000980 0.000001340 0.000002026 21 6 0.000000505 -0.000000836 0.000003156 22 6 0.000001196 -0.000001535 -0.000002073 23 6 -0.000000636 0.000000690 0.000002056 24 6 0.000000178 -0.000000317 -0.000002178 25 6 -0.000000190 0.000000156 0.000003790 26 6 0.000000507 -0.000000730 -0.000002816 27 6 -0.000000344 0.000000544 -0.000001941 28 6 0.000000299 -0.000000434 -0.000002922 29 6 -0.000000843 0.000000927 -0.000002244 30 6 -0.000000282 0.000000527 -0.000002887 31 6 -0.000000548 0.000000896 -0.000003118 32 1 0.000000546 -0.000000741 -0.000000580 33 1 0.000000541 -0.000000830 0.000000885 34 1 0.000000923 -0.000001356 0.000001104 35 1 -0.000000733 0.000001073 -0.000001319 36 1 -0.000000580 0.000000842 -0.000000878 37 1 -0.000000224 0.000000369 -0.000002080 38 1 -0.000000648 0.000000822 0.000001274 39 1 -0.000001163 0.000001617 0.000001343 40 1 0.000000435 -0.000000690 0.000002000 41 1 -0.000001463 0.000002004 0.000002281 42 1 0.000001000 -0.000001547 0.000003180 43 1 0.000001519 -0.000002123 -0.000002204 44 1 -0.000000589 0.000000706 0.000004255 45 1 0.000001100 -0.000001387 -0.000003050 46 1 -0.000000596 0.000000924 -0.000001429 47 1 0.000000609 -0.000000722 -0.000003565 48 1 -0.000001125 0.000001642 -0.000002024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004255 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000043 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 87 DE= 1.23D-11 DEPred=-2.29D-11 R=-5.35D-01 Trust test=-5.35D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00126 0.00217 0.00351 0.00366 0.00645 Eigenvalues --- 0.00674 0.01023 0.01254 0.01476 0.01541 Eigenvalues --- 0.01822 0.01910 0.01921 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02165 0.02171 0.02179 Eigenvalues --- 0.02184 0.02197 0.02206 0.02222 0.02231 Eigenvalues --- 0.02245 0.02256 0.02270 0.02276 0.02438 Eigenvalues --- 0.02484 0.02511 0.02775 0.03265 0.04070 Eigenvalues --- 0.04903 0.05142 0.05446 0.05626 0.05661 Eigenvalues --- 0.05681 0.05953 0.06277 0.06706 0.06950 Eigenvalues --- 0.07888 0.08523 0.08803 0.09214 0.12612 Eigenvalues --- 0.14458 0.14875 0.15635 0.15975 0.15999 Eigenvalues --- 0.16000 0.16006 0.16006 0.16012 0.16030 Eigenvalues --- 0.16064 0.16113 0.16242 0.16340 0.17307 Eigenvalues --- 0.17949 0.20304 0.20938 0.21902 0.22043 Eigenvalues --- 0.22558 0.22779 0.23223 0.24003 0.24239 Eigenvalues --- 0.24535 0.24748 0.24980 0.25008 0.25245 Eigenvalues --- 0.25464 0.25865 0.26141 0.26496 0.27610 Eigenvalues --- 0.28103 0.28726 0.30799 0.32073 0.32336 Eigenvalues --- 0.33098 0.33719 0.34288 0.34452 0.34469 Eigenvalues --- 0.34581 0.34724 0.34880 0.35301 0.35341 Eigenvalues --- 0.35370 0.35406 0.35470 0.35550 0.35595 Eigenvalues --- 0.35732 0.35951 0.35989 0.36213 0.36428 Eigenvalues --- 0.37815 0.41232 0.42342 0.42402 0.42691 Eigenvalues --- 0.43446 0.44699 0.45153 0.45752 0.46112 Eigenvalues --- 0.46571 0.46813 0.47292 0.47455 0.47827 Eigenvalues --- 0.49101 0.49496 0.49764 0.50160 0.52485 Eigenvalues --- 0.53311 0.53989 0.55646 0.56598 0.61278 Eigenvalues --- 0.63310 0.67214 1.26428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.69537118D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46979 0.53021 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 0.00000 3.30548 R2 3.23621 0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 -0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 -0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50222 0.00000 -0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 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D115 3.13886 0.00000 -0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13429 0.00000 0.00000 -0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.246849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632910 2.627161 2 9 0 -3.562644 -1.018307 1.751369 3 9 0 -6.953613 -0.906259 -1.480894 4 8 0 -0.769908 0.275716 -1.203487 5 7 0 -2.138944 1.986192 0.764083 6 7 0 1.556365 -1.068366 0.257617 7 7 0 -1.855386 2.696720 -0.349247 8 7 0 -3.726563 3.486152 0.631555 9 7 0 8.613726 0.927749 -1.745964 10 6 0 -1.497855 -0.216107 -0.101699 11 6 0 -0.873059 -1.582475 0.305144 12 6 0 -1.381970 0.793747 1.068183 13 6 0 -2.971752 -0.418648 -0.466330 14 6 0 -0.802269 -2.536184 -0.888777 15 6 0 0.489349 -1.405870 0.914314 16 6 0 -3.934342 -0.803532 0.467698 17 6 0 -3.417780 -0.208109 -1.772175 18 6 0 2.655958 -0.964147 1.077936 19 6 0 -5.274487 -0.974053 0.158758 20 6 0 -4.752330 -0.368040 -2.134225 21 6 0 -3.261089 2.458883 1.325343 22 6 0 2.411910 -1.233576 2.402324 23 6 0 -5.660338 -0.748622 -1.156076 24 6 0 3.943103 -0.572113 0.491570 25 6 0 -2.836269 3.584667 -0.383307 26 6 0 5.139615 -0.645031 1.221757 27 6 0 3.982981 -0.109299 -0.832953 28 6 0 6.342533 -0.258822 0.652484 29 6 0 5.180514 0.278069 -1.414078 30 6 0 6.367939 0.206266 -0.671332 31 6 0 7.605675 0.603733 -1.263616 32 1 0 -1.531019 -2.008842 1.069244 33 1 0 -0.331480 1.063787 1.198739 34 1 0 -1.765594 0.383494 2.000918 35 1 0 -0.133807 -2.135194 -1.652083 36 1 0 -1.794019 -2.674812 -1.327281 37 1 0 -0.424451 -3.511202 -0.570292 38 1 0 -0.985480 1.225359 -1.277949 39 1 0 -2.686373 0.083326 -2.517772 40 1 0 -5.988713 -1.269662 0.918523 41 1 0 -5.088769 -0.202651 -3.151981 42 1 0 -3.687201 2.036011 2.224047 43 1 0 3.095208 -1.209217 3.239883 44 1 0 -2.900730 4.328103 -1.165722 45 1 0 5.137244 -1.017422 2.241149 46 1 0 3.057535 -0.055981 -1.396260 47 1 0 7.264160 -0.319564 1.222252 48 1 0 5.204177 0.637859 -2.437772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545653 4.266736 6.301764 0.000000 5 N 4.998350 3.468237 6.048739 2.944710 0.000000 6 N 2.562172 5.332735 8.687257 3.058256 4.821011 7 N 5.869802 4.596601 6.344605 2.787337 1.350837 8 N 7.094574 4.644459 5.845475 4.734562 2.188144 9 N 9.345231 12.817272 15.677242 9.421891 11.092365 10 C 3.815786 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395721 3.814246 12 C 3.593744 2.916440 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952740 4.110230 6.391110 2.829641 4.997052 15 C 1.749184 4.155661 7.834815 2.983042 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233251 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255195 9.944588 4.298688 5.638625 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557673 21 C 5.884000 3.516146 5.730086 4.167395 1.340768 22 C 1.712529 6.013766 10.143941 5.040218 5.810423 23 C 7.505944 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623806 11.078840 5.079814 6.603824 25 C 7.016581 5.125605 6.190771 3.986439 2.087555 26 C 4.702765 8.726348 12.394303 6.453841 7.753079 27 C 4.966844 8.027544 10.984720 4.782833 6.664801 28 C 6.077139 9.994844 13.481765 7.370019 8.774281 29 C 6.285550 9.388474 12.191970 5.954148 7.825378 30 C 6.759511 10.294928 13.392418 7.157994 8.808838 31 C 8.184059 11.681288 14.638995 8.382220 10.048899 32 H 2.797432 2.360923 6.092899 3.311163 4.052530 33 H 3.241591 3.883418 7.410409 2.565923 2.075255 34 H 3.293324 2.292751 6.379814 3.357263 2.058590 35 H 4.400727 4.958613 6.931763 2.533446 5.181144 36 H 4.822404 3.917925 5.456445 3.125659 5.120326 37 H 3.893452 4.631727 7.088363 3.855000 5.911124 38 H 5.145164 4.566462 6.340631 0.976646 2.465612 39 H 6.426972 4.495221 4.501525 2.331780 3.832904 40 H 6.972900 2.577328 2.611570 5.841835 5.044319 41 H 8.347079 5.199730 2.601008 4.762145 5.369177 42 H 5.780782 3.093186 5.749174 4.832931 2.128633 43 H 2.449400 6.824890 11.106590 6.073523 6.613363 44 H 7.958270 6.126308 6.627499 4.578610 3.128740 45 H 4.435313 8.713663 12.651276 6.959322 8.009141 46 H 4.893347 7.393267 10.047548 3.846623 5.986731 47 H 6.780769 10.862223 14.484346 8.413371 9.692512 48 H 7.109453 9.856416 12.292754 6.110999 8.123504 6 7 8 9 10 6 N 0.000000 7 N 5.117051 0.000000 8 N 6.985184 2.255322 0.000000 9 N 7.602970 10.708987 12.825005 0.000000 10 C 3.191193 2.945110 4.383095 10.308059 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556551 12 C 3.571876 2.419616 3.596777 10.385149 1.549792 13 C 4.631423 3.311420 4.125839 11.733437 1.531781 14 C 3.005306 5.365019 6.865233 10.069487 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501103 4.152255 4.297838 12.858913 2.570165 17 C 5.440792 3.592190 4.418238 12.085032 2.544930 18 C 1.375824 5.982561 7.793650 6.859204 4.382381 19 C 6.832219 5.042113 4.744790 14.146635 3.860735 20 C 6.783141 4.579431 4.853508 13.434332 3.840033 21 C 6.065427 2.199277 1.324117 12.360767 3.507281 22 C 2.314956 6.420918 7.943066 7.768021 4.753066 23 C 7.360813 5.196057 4.986824 14.384265 4.326840 24 C 2.448983 6.709301 8.678299 5.391741 5.484772 25 C 6.430920 1.323533 1.353615 11.832939 4.039373 26 C 3.734764 7.909830 9.799190 4.832231 6.781705 27 C 2.828005 6.495710 8.631866 4.832480 5.530434 28 C 4.870183 8.771806 10.742996 3.509818 7.876693 29 C 4.212114 7.515825 9.685681 3.509869 6.824013 30 C 5.063484 8.598208 10.693649 2.592090 7.897695 31 C 6.457880 9.732849 11.845659 1.163535 9.213927 32 H 3.327939 4.925409 5.933544 10.929997 2.141520 33 H 2.999292 2.717539 4.209053 9.418413 2.165571 34 H 4.022737 3.298842 3.917529 11.048331 2.202771 35 H 2.764373 5.292316 7.051413 9.268753 2.819080 36 H 4.039510 5.460190 6.747536 11.021565 2.763150 37 H 3.252155 6.374538 7.830155 10.137807 3.497059 38 H 3.752348 1.945283 4.033723 9.615216 1.929745 39 H 5.199039 3.496123 4.751787 11.357861 2.709179 40 H 7.576643 5.867182 5.274224 15.005310 4.724261 41 H 7.518818 5.168794 5.456924 13.820748 4.711589 42 H 6.403046 3.227062 2.154179 12.973128 3.908244 43 H 3.358837 7.255797 8.682535 7.738174 5.766165 44 H 7.142372 2.102567 2.149672 12.020058 4.873403 45 H 4.093859 8.330779 10.071744 5.636195 7.082060 46 H 2.452293 5.728036 7.917242 5.653431 4.738470 47 H 5.836963 9.733124 11.645959 3.491050 8.862079 48 H 4.845911 7.644494 9.863653 3.491083 7.148687 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892028 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827791 4.486794 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403993 5.861182 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851630 5.829163 20 C 4.740688 4.792128 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402057 5.991562 5.401023 22 C 3.912916 4.503720 6.154437 4.781117 2.437232 23 C 5.074299 5.062673 2.795197 5.183402 6.522050 24 C 4.924530 5.527609 6.982574 5.318034 3.578027 25 C 5.570235 3.465695 4.006467 6.469735 6.135879 26 C 6.153960 6.680176 8.288255 6.583070 4.722115 27 C 5.200638 5.763029 6.971256 5.365771 4.115762 28 C 7.344213 7.806962 9.382601 7.655721 5.970263 29 C 6.562247 7.035179 8.236691 6.632470 5.501280 30 C 7.522310 7.964430 9.362818 7.679857 6.298498 31 C 8.895473 9.287150 10.656589 8.982934 7.708695 32 H 1.094783 2.806550 2.638640 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617989 34 H 2.745414 1.088793 2.861042 4.219342 3.076898 35 H 2.163962 4.187654 3.522282 1.090995 2.739823 36 H 2.169374 4.235438 2.686739 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786057 3.728874 39 H 3.745912 3.881397 2.131157 3.614596 4.907355 40 H 5.161783 5.049963 3.426966 5.636454 6.479495 41 H 5.623864 5.704643 3.426534 5.379735 7.006989 42 H 4.969409 2.862400 3.711516 6.238387 5.568260 43 H 4.949662 5.364072 7.153253 5.830695 3.498206 44 H 6.419489 4.448443 4.798525 7.183222 6.978369 45 H 6.339648 6.867047 8.569993 6.883377 4.849155 46 H 4.546925 5.148273 6.111349 4.615954 3.708979 47 H 8.285551 8.718874 10.374729 8.627695 6.868256 48 H 7.027537 7.462798 8.476356 6.967879 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620441 6.751668 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439793 4.090478 6.840307 4.147257 4.709980 22 C 6.648505 7.243156 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880879 7.709710 1.467739 9.232350 9.085538 25 C 4.602854 4.080717 7.279526 5.198141 4.728731 26 C 9.106614 9.076538 2.508201 10.473383 10.449398 27 C 8.053424 7.460774 2.478558 9.350508 8.835491 28 C 10.292959 10.057099 3.777476 11.649484 11.440003 29 C 9.369713 8.619469 3.758539 10.646533 9.979852 30 C 10.414128 9.856158 4.267155 11.731508 11.230773 31 C 11.753716 11.065002 5.695684 13.054162 12.426689 32 H 2.755103 3.856964 4.315350 3.989151 4.830247 33 H 4.123338 4.468701 3.612741 5.446804 5.718627 34 H 2.909169 4.161243 4.713614 4.189131 5.156045 35 H 4.550918 3.809535 4.075187 5.572610 4.968505 36 H 3.362234 2.986495 5.339826 4.149042 3.837181 37 H 4.552827 4.616813 4.323548 5.521910 5.572781 38 H 3.982394 2.866212 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651537 1.083857 3.414797 41 H 3.846535 2.167049 8.857363 3.404489 1.084607 42 H 3.347962 4.591128 7.109866 3.980626 5.090039 43 H 7.567309 8.279007 2.219687 8.921907 9.548428 44 H 5.483621 4.605686 7.994917 5.958341 5.140057 45 H 9.245785 9.484207 2.740927 10.618021 10.833709 46 H 7.274579 6.488000 2.666022 8.525463 7.850857 47 H 11.234323 11.094271 4.655302 12.600676 12.476550 48 H 9.697004 8.688891 4.628180 10.915248 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711891 8.835076 0.000000 24 C 7.860185 2.536349 9.745356 0.000000 25 C 2.089819 7.649744 5.229716 8.000257 0.000000 26 C 8.956387 3.029934 11.059105 1.403614 9.169586 27 C 7.983130 3.768193 9.669888 1.403619 7.768509 28 C 10.003411 4.411563 12.148239 2.425141 10.004783 29 C 9.138985 4.951279 10.892416 2.426003 8.732977 30 C 10.088567 5.212550 12.075853 2.799651 9.808873 31 C 11.323907 6.617403 13.335199 4.228206 10.894729 32 H 4.797844 4.233772 4.857106 5.688929 5.924604 33 H 3.247296 3.775273 6.101369 4.631233 3.889945 34 H 2.645780 4.497508 5.139778 5.981683 4.132600 35 H 6.304800 4.871530 5.719366 4.864120 6.452124 36 H 5.961840 5.803185 4.322955 6.375275 6.415485 37 H 6.876181 4.697762 5.948907 5.370411 7.496878 38 H 3.671118 5.579698 5.075997 5.536519 3.129239 39 H 4.554460 7.206530 3.375028 7.309973 4.103389 40 H 4.637616 8.530734 2.164087 9.965432 5.932720 41 H 5.520019 9.390064 2.146722 9.746111 5.204141 42 H 1.080769 6.922510 4.803403 8.247747 3.149717 43 H 7.584388 1.081201 9.807965 2.945853 8.443414 44 H 3.135163 8.478642 5.778292 8.578857 1.081215 45 H 9.135393 2.738639 11.322595 2.164555 9.573082 46 H 7.325072 4.028995 8.748642 2.148144 7.001237 47 H 10.886288 5.076644 13.148504 3.409853 10.947123 48 H 9.441287 5.892839 11.027364 3.411068 8.806434 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134396 8.076452 7.512757 8.386289 33 H 5.731796 4.911057 6.825697 6.150304 7.008190 34 H 7.024733 6.428046 8.244548 7.740912 8.563100 35 H 6.187772 4.660812 7.125643 5.841446 6.979757 36 H 7.661129 6.340342 8.715501 7.574374 8.680348 37 H 6.510392 5.573812 7.606920 6.818077 7.743793 38 H 6.874859 5.163811 7.721991 6.239822 7.448444 39 H 8.704062 6.881570 9.575424 7.946319 9.241484 40 H 11.149969 10.190622 12.375468 11.514692 12.545631 41 H 11.133065 9.363933 12.047895 10.426388 11.729322 42 H 9.279292 8.531079 10.408249 9.744880 10.622478 43 H 2.927582 4.311142 4.259460 5.312237 5.292633 44 H 9.750861 8.196753 10.477771 9.042730 10.155895 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323057 3.301017 0.000000 34 H 9.926045 2.578045 1.778475 0.000000 35 H 8.219015 3.061664 4.289492 4.727677 0.000000 36 H 9.955258 2.501203 4.743092 4.520061 1.775665 37 H 9.049658 2.483879 4.905980 4.855763 1.774301 38 H 8.613628 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310301 4.507691 4.621309 3.490966 40 H 13.895277 4.521077 6.125993 4.662535 6.452680 41 H 12.859436 5.808498 6.569964 6.159499 5.525945 42 H 11.905641 4.726895 3.641063 2.544244 6.711926 43 H 6.626658 5.172335 4.590753 5.262999 5.934248 44 H 11.147425 6.857701 4.779904 5.184215 7.047455 45 H 4.583086 6.842660 5.943483 7.047655 6.647604 46 H 4.597652 5.563021 4.412859 5.915786 3.817490 47 H 2.673696 8.957245 7.720619 9.090493 8.141758 48 H 2.673387 8.041583 6.636952 8.267066 6.066400 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983404 4.821882 0.000000 39 H 3.133830 4.672216 2.394669 0.000000 40 H 4.961204 6.180783 6.006826 4.954205 0.000000 41 H 4.505162 6.274352 4.731616 2.501101 4.303187 42 H 6.195799 7.016085 4.496713 5.224891 4.234244 43 H 6.849197 5.674907 6.556675 8.261231 9.376033 44 H 7.091666 8.242645 3.647985 4.460059 6.724187 45 H 7.970134 6.712345 7.409579 9.223229 11.207135 46 H 5.513674 4.974434 4.242853 5.854031 9.416254 47 H 9.700408 8.515544 8.757531 10.637820 13.290356 48 H 7.821875 7.237654 6.324730 7.910417 11.839939 41 42 43 44 45 41 H 0.000000 42 H 5.989798 0.000000 43 H 10.432957 7.587128 0.000000 44 H 5.409295 4.166864 9.274834 0.000000 45 H 11.589695 9.337804 2.281263 10.236720 0.000000 46 H 8.334646 7.935649 4.777571 7.400964 4.298872 47 H 13.105054 11.246539 4.716192 11.429270 2.459457 48 H 10.351874 10.136272 6.332077 8.995862 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1771062288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228473383 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3242 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001252 -0.000001733 -0.000001393 2 9 0.000000839 -0.000001204 0.000001013 3 9 -0.000000668 0.000000884 0.000002685 4 8 -0.000000535 0.000000778 0.000000586 5 7 0.000000434 -0.000000533 0.000002247 6 7 0.000000157 -0.000000161 -0.000001367 7 7 -0.000000235 0.000000198 0.000002699 8 7 0.000000264 -0.000000424 0.000004007 9 7 -0.000000791 0.000001242 -0.000003404 10 6 -0.000000035 0.000000050 0.000000561 11 6 0.000000186 -0.000000228 -0.000000590 12 6 0.000000509 -0.000000720 0.000001201 13 6 -0.000000201 0.000000255 0.000001167 14 6 -0.000000388 0.000000554 -0.000001247 15 6 0.000000425 -0.000000623 -0.000001140 16 6 0.000000229 -0.000000376 0.000001379 17 6 -0.000000836 0.000001114 0.000001451 18 6 0.000000572 -0.000000694 -0.000001816 19 6 0.000000090 -0.000000172 0.000001841 20 6 -0.000001003 0.000001333 0.000002017 21 6 0.000000575 -0.000000925 0.000003200 22 6 0.000001148 -0.000001558 -0.000001986 23 6 -0.000000504 0.000000689 0.000002180 24 6 0.000000189 -0.000000306 -0.000002204 25 6 -0.000000181 0.000000177 0.000003733 26 6 0.000000597 -0.000000762 -0.000002823 27 6 -0.000000349 0.000000587 -0.000001903 28 6 0.000000329 -0.000000374 -0.000003145 29 6 -0.000000661 0.000000972 -0.000002193 30 6 -0.000000295 0.000000493 -0.000002809 31 6 -0.000000655 0.000000871 -0.000003103 32 1 0.000000532 -0.000000731 -0.000000580 33 1 0.000000554 -0.000000812 0.000000881 34 1 0.000000932 -0.000001355 0.000001124 35 1 -0.000000730 0.000001077 -0.000001326 36 1 -0.000000588 0.000000836 -0.000000894 37 1 -0.000000219 0.000000358 -0.000002085 38 1 -0.000000613 0.000000808 0.000001291 39 1 -0.000001166 0.000001614 0.000001338 40 1 0.000000455 -0.000000682 0.000002000 41 1 -0.000001457 0.000002002 0.000002283 42 1 0.000001014 -0.000001533 0.000003126 43 1 0.000001537 -0.000002111 -0.000002207 44 1 -0.000000587 0.000000714 0.000004245 45 1 0.000001075 -0.000001433 -0.000003031 46 1 -0.000000634 0.000000938 -0.000001442 47 1 0.000000575 -0.000000741 -0.000003580 48 1 -0.000001140 0.000001644 -0.000001986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004245 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000012 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 88 DE= -1.55D-11 DEPred=-2.25D-11 R= 6.88D-01 Trust test= 6.88D-01 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00149 0.00239 0.00331 0.00354 0.00630 Eigenvalues --- 0.00677 0.01019 0.01236 0.01481 0.01540 Eigenvalues --- 0.01821 0.01909 0.01921 0.02049 0.02062 Eigenvalues --- 0.02123 0.02130 0.02163 0.02172 0.02177 Eigenvalues --- 0.02183 0.02197 0.02205 0.02222 0.02228 Eigenvalues --- 0.02245 0.02256 0.02269 0.02275 0.02440 Eigenvalues --- 0.02485 0.02511 0.02774 0.03278 0.04061 Eigenvalues --- 0.04905 0.05124 0.05431 0.05617 0.05661 Eigenvalues --- 0.05682 0.05959 0.06278 0.06700 0.06959 Eigenvalues --- 0.07884 0.08515 0.08805 0.09206 0.12516 Eigenvalues --- 0.13938 0.14831 0.15628 0.15967 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16012 0.16030 Eigenvalues --- 0.16061 0.16106 0.16212 0.16337 0.17312 Eigenvalues --- 0.17939 0.20326 0.20934 0.21911 0.22016 Eigenvalues --- 0.22528 0.22769 0.23097 0.23924 0.24237 Eigenvalues --- 0.24497 0.24766 0.24978 0.25010 0.25249 Eigenvalues --- 0.25469 0.25846 0.26129 0.26435 0.27540 Eigenvalues --- 0.28131 0.28734 0.30818 0.32070 0.32205 Eigenvalues --- 0.33076 0.33686 0.34278 0.34446 0.34453 Eigenvalues --- 0.34576 0.34723 0.34896 0.35237 0.35341 Eigenvalues --- 0.35369 0.35396 0.35468 0.35547 0.35571 Eigenvalues --- 0.35725 0.35939 0.35984 0.36210 0.36424 Eigenvalues --- 0.37694 0.40949 0.42018 0.42353 0.42748 Eigenvalues --- 0.43446 0.44669 0.45143 0.45728 0.46012 Eigenvalues --- 0.46568 0.46691 0.47183 0.47442 0.47766 Eigenvalues --- 0.48959 0.49444 0.49740 0.50132 0.52435 Eigenvalues --- 0.53289 0.53980 0.55418 0.56546 0.61233 Eigenvalues --- 0.63302 0.67026 1.26292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.14903247D-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= 1.49373963D-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 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 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A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 -0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 -0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 -0.00000 -0.00000 3.12622 D5 -2.85312 -0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 -0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 -0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 -0.00000 0.00000 0.00000 0.00000 3.00616 D9 0.01312 0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01163 0.00000 0.00000 0.00000 0.00000 -1.01163 D11 1.06832 -0.00000 0.00000 0.00000 0.00000 1.06832 D12 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D13 1.94719 0.00000 0.00000 0.00000 0.00000 1.94720 D14 -2.25603 -0.00000 0.00000 0.00000 0.00000 -2.25603 D15 -0.18820 0.00000 0.00000 0.00000 0.00000 -0.18820 D16 -0.02038 -0.00000 0.00000 0.00000 0.00000 -0.02038 D17 3.12989 -0.00000 0.00000 -0.00000 -0.00000 3.12989 D18 -2.99384 0.00000 0.00000 -0.00000 -0.00000 -2.99384 D19 0.15642 0.00000 0.00000 -0.00000 -0.00000 0.15642 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12690 0.00000 0.00000 0.00000 0.00000 3.12690 D22 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D23 -3.12778 -0.00000 0.00000 0.00000 0.00000 -3.12778 D24 -0.00200 -0.00000 0.00000 0.00000 0.00000 -0.00200 D25 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D26 0.01768 -0.00000 0.00000 0.00000 0.00000 0.01768 D27 -3.13304 -0.00000 0.00000 0.00000 0.00000 -3.13304 D28 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13915 -0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.93661 -0.00000 0.00000 0.00000 0.00000 -0.93661 D31 1.22119 -0.00000 0.00000 0.00000 0.00000 1.22120 D32 -3.01189 -0.00000 0.00000 0.00000 0.00000 -3.01189 D33 -3.00727 0.00000 0.00000 0.00000 0.00000 -3.00727 D34 -0.84946 0.00000 0.00000 0.00000 0.00000 -0.84946 D35 1.20064 0.00000 0.00000 0.00000 0.00000 1.20064 D36 1.16884 0.00000 0.00000 0.00000 0.00000 1.16884 D37 -2.95654 0.00000 0.00000 0.00000 0.00000 -2.95654 D38 -0.90644 0.00000 0.00000 0.00000 0.00000 -0.90643 D39 1.23629 -0.00000 0.00000 -0.00000 -0.00000 1.23629 D40 -0.84481 0.00000 0.00000 -0.00000 -0.00000 -0.84481 D41 -2.95508 -0.00000 0.00000 -0.00000 -0.00000 -2.95508 D42 -2.98970 -0.00000 0.00000 -0.00000 -0.00000 -2.98970 D43 1.21239 0.00000 0.00000 -0.00000 -0.00000 1.21239 D44 -0.89788 -0.00000 0.00000 -0.00000 -0.00000 -0.89788 D45 -0.88608 -0.00000 0.00000 -0.00000 -0.00000 -0.88608 D46 -2.96718 -0.00000 0.00000 -0.00000 -0.00000 -2.96718 D47 1.20573 -0.00000 0.00000 -0.00000 -0.00000 1.20573 D48 -3.05714 0.00000 0.00000 -0.00000 -0.00000 -3.05714 D49 0.07309 0.00000 0.00000 -0.00000 -0.00000 0.07309 D50 1.15562 0.00000 0.00000 -0.00000 -0.00000 1.15562 D51 -1.99733 0.00000 0.00000 -0.00000 -0.00000 -1.99733 D52 -0.95590 -0.00000 0.00000 -0.00000 -0.00000 -0.95590 D53 2.17433 -0.00000 0.00000 -0.00000 -0.00000 2.17433 D54 1.11578 0.00000 0.00000 0.00000 0.00000 1.11578 D55 -0.98278 0.00000 0.00000 0.00000 0.00000 -0.98278 D56 -3.07506 0.00000 0.00000 0.00000 0.00000 -3.07506 D57 -1.05358 -0.00000 0.00000 -0.00000 -0.00000 -1.05358 D58 3.13104 -0.00000 0.00000 0.00000 0.00000 3.13104 D59 1.03877 -0.00000 0.00000 -0.00000 -0.00000 1.03877 D60 -3.12177 -0.00000 0.00000 0.00000 0.00000 -3.12177 D61 1.06285 -0.00000 0.00000 0.00000 0.00000 1.06285 D62 -1.02942 -0.00000 0.00000 0.00000 0.00000 -1.02942 D63 1.87915 0.00000 0.00000 0.00000 0.00000 1.87915 D64 -1.25135 0.00000 0.00000 0.00000 0.00000 -1.25134 D65 -2.23766 0.00000 0.00000 0.00000 0.00000 -2.23766 D66 0.91503 0.00000 0.00000 0.00000 0.00000 0.91503 D67 -0.15531 0.00000 0.00000 0.00000 0.00000 -0.15531 D68 2.99738 0.00000 0.00000 0.00000 0.00000 2.99739 D69 -0.00735 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D70 3.12620 0.00000 0.00000 -0.00000 -0.00000 3.12620 D71 -3.13802 -0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D73 -3.12841 -0.00000 0.00000 0.00000 0.00000 -3.12841 D74 0.01975 -0.00000 0.00000 -0.00000 -0.00000 0.01975 D75 0.00249 0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13253 0.00000 0.00000 -0.00000 -0.00000 -3.13253 D77 3.13663 0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D80 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13572 0.00000 0.00000 0.00000 0.00000 3.13572 D84 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13051 -0.00000 0.00000 -0.00000 -0.00000 3.13051 D88 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D89 -2.96778 0.00000 0.00000 0.00001 0.00001 -2.96777 D90 0.17585 0.00000 0.00000 0.00001 0.00001 0.17586 D91 0.18837 0.00000 0.00000 0.00001 0.00001 0.18838 D92 -2.95118 0.00000 0.00000 0.00001 0.00001 -2.95117 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02244 0.00000 0.00000 0.00000 0.00000 0.02244 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.961816D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632913 2.627161 2 9 0 -3.562643 -1.018304 1.751371 3 9 0 -6.953615 -0.906259 -1.480891 4 8 0 -0.769909 0.275712 -1.203489 5 7 0 -2.138941 1.986193 0.764079 6 7 0 1.556365 -1.068367 0.257617 7 7 0 -1.855383 2.696719 -0.349253 8 7 0 -3.726558 3.486154 0.631550 9 7 0 8.613724 0.927758 -1.745961 10 6 0 -1.497855 -0.216109 -0.101700 11 6 0 -0.873059 -1.582476 0.305146 12 6 0 -1.381969 0.793747 1.068180 13 6 0 -2.971752 -0.418649 -0.466330 14 6 0 -0.802271 -2.536187 -0.888774 15 6 0 0.489349 -1.405871 0.914314 16 6 0 -3.934341 -0.803531 0.467699 17 6 0 -3.417780 -0.208111 -1.772175 18 6 0 2.655958 -0.964148 1.077937 19 6 0 -5.274487 -0.974052 0.158761 20 6 0 -4.752331 -0.368043 -2.134224 21 6 0 -3.261086 2.458886 1.325339 22 6 0 2.411910 -1.233578 2.402324 23 6 0 -5.660338 -0.748622 -1.156073 24 6 0 3.943102 -0.572113 0.491570 25 6 0 -2.836265 3.584666 -0.383313 26 6 0 5.139616 -0.645042 1.221754 27 6 0 3.982978 -0.109287 -0.832948 28 6 0 6.342534 -0.258831 0.652481 29 6 0 5.180510 0.278084 -1.414072 30 6 0 6.367937 0.206270 -0.671330 31 6 0 7.605673 0.603739 -1.263613 32 1 0 -1.531020 -2.008842 1.069246 33 1 0 -0.331478 1.063787 1.198735 34 1 0 -1.765592 0.383496 2.000916 35 1 0 -0.133808 -2.135199 -1.652081 36 1 0 -1.794020 -2.674815 -1.327279 37 1 0 -0.424453 -3.511205 -0.570288 38 1 0 -0.985480 1.225355 -1.277953 39 1 0 -2.686375 0.083321 -2.517773 40 1 0 -5.988713 -1.269658 0.918527 41 1 0 -5.088771 -0.202655 -3.151980 42 1 0 -3.687197 2.036017 2.224044 43 1 0 3.095209 -1.209219 3.239883 44 1 0 -2.900726 4.328102 -1.165730 45 1 0 5.137246 -1.017444 2.241142 46 1 0 3.057530 -0.055961 -1.396252 47 1 0 7.264161 -0.319581 1.222246 48 1 0 5.204172 0.637883 -2.437763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545655 4.266736 6.301764 0.000000 5 N 4.998352 3.468238 6.048739 2.944710 0.000000 6 N 2.562172 5.332734 8.687257 3.058255 4.821009 7 N 5.869804 4.596602 6.344605 2.787337 1.350837 8 N 7.094577 4.644460 5.845476 4.734562 2.188144 9 N 9.345231 12.817270 15.677242 9.421889 11.092357 10 C 3.815787 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395721 3.814246 12 C 3.593746 2.916440 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952739 4.110230 6.391111 2.829641 4.997052 15 C 1.749184 4.155660 7.834815 2.983042 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233252 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255193 9.944588 4.298688 5.638624 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394373 4.115342 2.358425 4.140094 4.557674 21 C 5.884002 3.516147 5.730087 4.167395 1.340768 22 C 1.712529 6.013765 10.143941 5.040220 5.810424 23 C 7.505944 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623805 11.078840 5.079813 6.603820 25 C 7.016583 5.125606 6.190772 3.986439 2.087555 26 C 4.702765 8.726347 12.394303 6.453842 7.753081 27 C 4.966843 8.027541 10.984719 4.782829 6.664790 28 C 6.077139 9.994843 13.481765 7.370020 8.774281 29 C 6.285550 9.388471 12.191970 5.954145 7.825366 30 C 6.759511 10.294926 13.392418 7.157993 8.808831 31 C 8.184058 11.681286 14.638994 8.382218 10.048892 32 H 2.797432 2.360922 6.092899 3.311163 4.052530 33 H 3.241594 3.883418 7.410409 2.565924 2.075255 34 H 3.293326 2.292751 6.379813 3.357263 2.058590 35 H 4.400726 4.958613 6.931764 2.533446 5.181144 36 H 4.822403 3.917925 5.456446 3.125658 5.120326 37 H 3.893450 4.631727 7.088363 3.854999 5.911124 38 H 5.145166 4.566462 6.340631 0.976646 2.465611 39 H 6.426973 4.495221 4.501525 2.331780 3.832904 40 H 6.972900 2.577328 2.611570 5.841835 5.044320 41 H 8.347080 5.199730 2.601008 4.762145 5.369177 42 H 5.780785 3.093187 5.749174 4.832932 2.128633 43 H 2.449400 6.824889 11.106590 6.073525 6.613364 44 H 7.958272 6.126309 6.627501 4.578610 3.128740 45 H 4.435313 8.713664 12.651276 6.959325 8.009148 46 H 4.893346 7.393263 10.047547 3.846616 5.986714 47 H 6.780769 10.862223 14.484346 8.413373 9.692515 48 H 7.109452 9.856412 12.292753 6.110994 8.123488 6 7 8 9 10 6 N 0.000000 7 N 5.117048 0.000000 8 N 6.985181 2.255322 0.000000 9 N 7.602970 10.708978 12.824995 0.000000 10 C 3.191192 2.945110 4.383095 10.308057 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556551 12 C 3.571874 2.419616 3.596777 10.385144 1.549792 13 C 4.631422 3.311420 4.125840 11.733436 1.531781 14 C 3.005307 5.365019 6.865234 10.069490 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501102 4.152256 4.297839 12.858911 2.570165 17 C 5.440792 3.592190 4.418239 12.085031 2.544930 18 C 1.375824 5.982559 7.793649 6.859204 4.382381 19 C 6.832218 5.042113 4.744792 14.146634 3.860735 20 C 6.783141 4.579431 4.853509 13.434332 3.840033 21 C 6.065424 2.199277 1.324117 12.360758 3.507281 22 C 2.314956 6.420919 7.943067 7.768020 4.753066 23 C 7.360813 5.196058 4.986826 14.384265 4.326840 24 C 2.448983 6.709298 8.678295 5.391741 5.484771 25 C 6.430918 1.323533 1.353615 11.832929 4.039374 26 C 3.734763 7.909832 9.799192 4.832231 6.781706 27 C 2.828006 6.495698 8.631853 4.832480 5.530430 28 C 4.870183 8.771806 10.742995 3.509818 7.876693 29 C 4.212114 7.515812 9.685667 3.509869 6.824010 30 C 5.063484 8.598202 10.693641 2.592090 7.897694 31 C 6.457880 9.732841 11.845650 1.163535 9.213925 32 H 3.327939 4.925409 5.933544 10.929997 2.141520 33 H 2.999289 2.717540 4.209053 9.418406 2.165571 34 H 4.022735 3.298842 3.917530 11.048326 2.202771 35 H 2.764374 5.292316 7.051413 9.268756 2.819080 36 H 4.039511 5.460190 6.747537 11.021568 2.763150 37 H 3.252157 6.374538 7.830156 10.137812 3.497059 38 H 3.752347 1.945283 4.033723 9.615212 1.929745 39 H 5.199039 3.496123 4.751788 11.357860 2.709179 40 H 7.576643 5.867182 5.274226 15.005309 4.724261 41 H 7.518819 5.168795 5.456925 13.820748 4.711589 42 H 6.403044 3.227062 2.154179 12.973120 3.908244 43 H 3.358837 7.255798 8.682536 7.738172 5.766166 44 H 7.142370 2.102567 2.149672 12.020048 4.873403 45 H 4.093858 8.330787 10.071752 5.636195 7.082062 46 H 2.452294 5.728016 7.917222 5.653431 4.738464 47 H 5.836963 9.733127 11.645963 3.491050 8.862080 48 H 4.845912 7.644475 9.863634 3.491083 7.148682 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827791 4.486793 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403991 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851630 5.829162 20 C 4.740688 4.792128 2.440265 4.674930 6.151900 21 C 4.803756 2.523866 3.402058 5.991563 5.401023 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074299 5.062672 2.795197 5.183402 6.522050 24 C 4.924530 5.527606 6.982573 5.318035 3.578027 25 C 5.570235 3.465695 4.006467 6.469735 6.135879 26 C 6.153960 6.680177 8.288255 6.583067 4.722115 27 C 5.200638 5.763021 6.971254 5.365777 4.115763 28 C 7.344213 7.806962 9.382601 7.655720 5.970262 29 C 6.562248 7.035170 8.236688 6.632475 5.501281 30 C 7.522310 7.964425 9.362817 7.679859 6.298498 31 C 8.895473 9.287145 10.656588 8.982937 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617988 34 H 2.745414 1.088793 2.861042 4.219342 3.076897 35 H 2.163962 4.187654 3.522283 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165093 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786057 3.728875 39 H 3.745913 3.881396 2.131157 3.614596 4.907355 40 H 5.161783 5.049963 3.426966 5.636454 6.479495 41 H 5.623864 5.704643 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711517 6.238388 5.568260 43 H 4.949662 5.364073 7.153253 5.830695 3.498206 44 H 6.419489 4.448443 4.798525 7.183222 6.978369 45 H 6.339646 6.867052 8.569994 6.883372 4.849154 46 H 4.546926 5.148260 6.111346 4.615963 3.708980 47 H 8.285550 8.718876 10.374730 8.627692 6.868256 48 H 7.027538 7.462787 8.476352 6.967887 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620440 6.751668 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090479 6.840305 4.147258 4.709980 22 C 6.648505 7.243156 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880878 7.709710 1.467739 9.232349 9.085538 25 C 4.602855 4.080718 7.279525 5.198142 4.728732 26 C 9.106614 9.076539 2.508201 10.473383 10.449399 27 C 8.053422 7.460773 2.478558 9.350506 8.835490 28 C 10.292959 10.057100 3.777476 11.649484 11.440003 29 C 9.369711 8.619468 3.758539 10.646531 9.979852 30 C 10.414127 9.856158 4.267154 11.731507 11.230773 31 C 11.753714 11.065002 5.695683 13.054160 12.426688 32 H 2.755102 3.856963 4.315350 3.989151 4.830247 33 H 4.123338 4.468701 3.612740 5.446804 5.718627 34 H 2.909168 4.161242 4.713612 4.189131 5.156045 35 H 4.550919 3.809536 4.075187 5.572611 4.968506 36 H 3.362235 2.986496 5.339827 4.149043 3.837181 37 H 4.552827 4.616813 4.323549 5.521910 5.572781 38 H 3.982394 2.866212 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651536 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347963 4.591128 7.109864 3.980627 5.090040 43 H 7.567309 8.279007 2.219687 8.921907 9.548428 44 H 5.483622 4.605687 7.994916 5.958343 5.140058 45 H 9.245786 9.484208 2.740926 10.618021 10.833710 46 H 7.274575 6.487998 2.666022 8.525460 7.850855 47 H 11.234323 11.094272 4.655301 12.600676 12.476551 48 H 9.697001 8.688889 4.628180 10.915245 10.011792 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711892 8.835076 0.000000 24 C 7.860181 2.536349 9.745356 0.000000 25 C 2.089819 7.649745 5.229717 8.000254 0.000000 26 C 8.956388 3.029934 11.059105 1.403614 9.169589 27 C 7.983118 3.768192 9.669887 1.403619 7.768496 28 C 10.003411 4.411563 12.148239 2.425141 10.004783 29 C 9.138972 4.951278 10.892415 2.426002 8.732963 30 C 10.088560 5.212549 12.075852 2.799651 9.808866 31 C 11.323899 6.617402 13.335198 4.228206 10.894720 32 H 4.797844 4.233772 4.857105 5.688929 5.924604 33 H 3.247296 3.775274 6.101369 4.631230 3.889945 34 H 2.645780 4.497509 5.139778 5.981681 4.132600 35 H 6.304800 4.871530 5.719367 4.864121 6.452124 36 H 5.961841 5.803184 4.322956 6.375276 6.415485 37 H 6.876181 4.697761 5.948908 5.370413 7.496878 38 H 3.671118 5.579700 5.075997 5.536517 3.129238 39 H 4.554460 7.206531 3.375028 7.309973 4.103389 40 H 4.637617 8.530734 2.164087 9.965431 5.932722 41 H 5.520019 9.390064 2.146722 9.746111 5.204142 42 H 1.080769 6.922510 4.803404 8.247744 3.149717 43 H 7.584389 1.081201 9.807965 2.945852 8.443416 44 H 3.135163 8.478643 5.778294 8.578854 1.081215 45 H 9.135400 2.738640 11.322595 2.164555 9.573090 46 H 7.325054 4.028994 8.748640 2.148144 7.001217 47 H 10.886291 5.076644 13.148505 3.409853 10.947127 48 H 9.441270 5.892838 11.027362 3.411068 8.806414 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810330 6.134397 8.076452 7.512758 8.386290 33 H 5.731797 4.911046 6.825697 6.150294 7.008185 34 H 7.024734 6.428039 8.244548 7.740904 8.563096 35 H 6.187770 4.660818 7.125642 5.841452 6.979759 36 H 7.661127 6.340347 8.715500 7.574380 8.680350 37 H 6.510389 5.573821 7.606918 6.818086 7.743797 38 H 6.874862 5.163804 7.721992 6.239815 7.448441 39 H 8.704063 6.881569 9.575425 7.946318 9.241484 40 H 11.149968 10.190620 12.375467 11.514689 12.545629 41 H 11.133066 9.363933 12.047896 10.426388 11.729322 42 H 9.279294 8.531068 10.408249 9.744868 10.622471 43 H 2.927582 4.311141 4.259460 5.312236 5.292632 44 H 9.750863 8.196739 10.477771 9.042715 10.155887 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323051 3.301017 0.000000 34 H 9.926040 2.578045 1.778475 0.000000 35 H 8.219018 3.061664 4.289491 4.727677 0.000000 36 H 9.955260 2.501203 4.743092 4.520061 1.775665 37 H 9.049662 2.483879 4.905979 4.855764 1.774301 38 H 8.613624 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310301 4.507692 4.621309 3.490966 40 H 13.895275 4.521077 6.125993 4.662535 6.452681 41 H 12.859436 5.808498 6.569964 6.159498 5.525946 42 H 11.905633 4.726896 3.641063 2.544244 6.711926 43 H 6.626657 5.172335 4.590754 5.263000 5.934248 44 H 11.147415 6.857701 4.779904 5.184215 7.047455 45 H 4.583086 6.842659 5.943490 7.047660 6.647599 46 H 4.597651 5.563022 4.412842 5.915774 3.817502 47 H 2.673696 8.957244 7.720622 9.090495 8.141755 48 H 2.673387 8.041585 6.636938 8.267055 6.066409 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133829 4.672216 2.394669 0.000000 40 H 4.961205 6.180784 6.006826 4.954205 0.000000 41 H 4.505163 6.274352 4.731616 2.501101 4.303187 42 H 6.195801 7.016086 4.496713 5.224892 4.234245 43 H 6.849197 5.674906 6.556676 8.261232 9.376032 44 H 7.091667 8.242645 3.647985 4.460059 6.724188 45 H 7.970129 6.712338 7.409584 9.223231 11.207135 46 H 5.513683 4.974448 4.242841 5.854029 9.416251 47 H 9.700405 8.515541 8.757534 10.637821 13.290356 48 H 7.821883 7.237667 6.324720 7.910415 11.839936 41 42 43 44 45 41 H 0.000000 42 H 5.989798 0.000000 43 H 10.432957 7.587128 0.000000 44 H 5.409296 4.166864 9.274835 0.000000 45 H 11.589696 9.337811 2.281266 10.236729 0.000000 46 H 8.334646 7.935633 4.777569 7.400943 4.298872 47 H 13.105055 11.246542 4.716193 11.429274 2.459457 48 H 10.351874 10.136256 6.332075 8.995841 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1771775262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1229186368 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3242 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 4.58D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 2 cycles NFock= 2 Conv=0.52D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001269 -0.000001733 -0.000001370 2 9 0.000000845 -0.000001204 0.000001019 3 9 -0.000000655 0.000000886 0.000002689 4 8 -0.000000544 0.000000767 0.000000603 5 7 0.000000436 -0.000000511 0.000002221 6 7 0.000000160 -0.000000168 -0.000001402 7 7 -0.000000258 0.000000211 0.000002728 8 7 0.000000228 -0.000000426 0.000004025 9 7 -0.000000818 0.000001222 -0.000003393 10 6 -0.000000024 0.000000068 0.000000539 11 6 0.000000179 -0.000000242 -0.000000597 12 6 0.000000476 -0.000000712 0.000001222 13 6 -0.000000200 0.000000245 0.000001189 14 6 -0.000000384 0.000000560 -0.000001265 15 6 0.000000426 -0.000000611 -0.000001145 16 6 0.000000206 -0.000000374 0.000001350 17 6 -0.000000840 0.000001120 0.000001450 18 6 0.000000545 -0.000000696 -0.000001797 19 6 0.000000112 -0.000000172 0.000001841 20 6 -0.000001001 0.000001335 0.000002021 21 6 0.000000576 -0.000000960 0.000003231 22 6 0.000001151 -0.000001558 -0.000001973 23 6 -0.000000521 0.000000681 0.000002189 24 6 0.000000166 -0.000000304 -0.000002193 25 6 -0.000000117 0.000000160 0.000003696 26 6 0.000000620 -0.000000749 -0.000002787 27 6 -0.000000353 0.000000576 -0.000001943 28 6 0.000000339 -0.000000354 -0.000003120 29 6 -0.000000671 0.000000956 -0.000002216 30 6 -0.000000338 0.000000477 -0.000002787 31 6 -0.000000556 0.000000910 -0.000003146 32 1 0.000000530 -0.000000735 -0.000000580 33 1 0.000000560 -0.000000814 0.000000880 34 1 0.000000943 -0.000001349 0.000001113 35 1 -0.000000734 0.000001074 -0.000001321 36 1 -0.000000586 0.000000839 -0.000000891 37 1 -0.000000218 0.000000356 -0.000002081 38 1 -0.000000607 0.000000812 0.000001291 39 1 -0.000001165 0.000001616 0.000001336 40 1 0.000000454 -0.000000684 0.000001993 41 1 -0.000001458 0.000002005 0.000002277 42 1 0.000001021 -0.000001527 0.000003112 43 1 0.000001528 -0.000002117 -0.000002210 44 1 -0.000000592 0.000000719 0.000004243 45 1 0.000001070 -0.000001418 -0.000003030 46 1 -0.000000639 0.000000923 -0.000001443 47 1 0.000000574 -0.000000730 -0.000003575 48 1 -0.000001135 0.000001629 -0.000001995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004243 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000022 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 89 Trust test= 0.00D+00 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00118 0.00221 0.00348 0.00372 0.00643 Eigenvalues --- 0.00673 0.01019 0.01250 0.01478 0.01541 Eigenvalues --- 0.01822 0.01910 0.01922 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02165 0.02172 0.02178 Eigenvalues --- 0.02184 0.02197 0.02205 0.02222 0.02230 Eigenvalues --- 0.02245 0.02256 0.02270 0.02277 0.02438 Eigenvalues --- 0.02483 0.02511 0.02775 0.03271 0.04065 Eigenvalues --- 0.04903 0.05130 0.05443 0.05625 0.05661 Eigenvalues --- 0.05681 0.05960 0.06281 0.06705 0.06956 Eigenvalues --- 0.07881 0.08528 0.08812 0.09214 0.12608 Eigenvalues --- 0.14355 0.14853 0.15658 0.15973 0.15999 Eigenvalues --- 0.16000 0.16006 0.16007 0.16012 0.16030 Eigenvalues --- 0.16067 0.16112 0.16232 0.16337 0.17309 Eigenvalues --- 0.17954 0.20316 0.20974 0.21908 0.22043 Eigenvalues --- 0.22553 0.22774 0.23191 0.23985 0.24249 Eigenvalues --- 0.24529 0.24756 0.24982 0.25008 0.25236 Eigenvalues --- 0.25467 0.25866 0.26147 0.26502 0.27608 Eigenvalues --- 0.28115 0.28712 0.30827 0.32080 0.32334 Eigenvalues --- 0.33083 0.33734 0.34291 0.34453 0.34464 Eigenvalues --- 0.34578 0.34743 0.34894 0.35298 0.35341 Eigenvalues --- 0.35372 0.35406 0.35470 0.35549 0.35594 Eigenvalues --- 0.35730 0.35946 0.35993 0.36209 0.36431 Eigenvalues --- 0.37793 0.41225 0.42201 0.42353 0.42822 Eigenvalues --- 0.43454 0.44685 0.45159 0.45747 0.46092 Eigenvalues --- 0.46576 0.46877 0.47311 0.47474 0.47791 Eigenvalues --- 0.49264 0.49464 0.49831 0.50220 0.52447 Eigenvalues --- 0.53288 0.53995 0.55620 0.56599 0.61289 Eigenvalues --- 0.63333 0.67239 1.26406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.34803552D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17545052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 -0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53369 R10 2.45205 0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50222 0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09291 0.00000 0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10887 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2.10125 A77 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 -0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12651 0.00000 0.00000 0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 0.00001 0.00001 3.12622 D5 -2.85312 0.00000 0.00000 -0.00000 -0.00000 -2.85312 D6 -0.76855 -0.00000 0.00000 -0.00000 -0.00000 -0.76855 D7 1.34125 -0.00000 0.00000 -0.00000 -0.00000 1.34125 D8 3.00616 -0.00000 0.00000 -0.00001 -0.00001 3.00615 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01313 D10 -1.01163 -0.00000 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0.00000 3.13916 D101 -3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02244 -0.00000 0.00000 -0.00001 -0.00001 0.02243 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00001 -0.00001 -3.12119 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00001 0.00001 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000426 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-1.946546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632865 2.627163 2 9 0 -3.562652 -1.018337 1.751352 3 9 0 -6.953597 -0.906271 -1.480937 4 8 0 -0.769905 0.275759 -1.203458 5 7 0 -2.138977 1.986190 0.764125 6 7 0 1.556375 -1.068359 0.257613 7 7 0 -1.855415 2.696740 -0.349190 8 7 0 -3.726621 3.486122 0.631597 9 7 0 8.613753 0.927658 -1.746000 10 6 0 -1.497857 -0.216088 -0.101685 11 6 0 -0.873051 -1.582458 0.305140 12 6 0 -1.381992 0.793748 1.068213 13 6 0 -2.971749 -0.418637 -0.466332 14 6 0 -0.802256 -2.536150 -0.888794 15 6 0 0.489355 -1.405850 0.914311 16 6 0 -3.934342 -0.803546 0.467681 17 6 0 -3.417768 -0.208080 -1.772177 18 6 0 2.655966 -0.964129 1.077935 19 6 0 -5.274484 -0.974075 0.158728 20 6 0 -4.752314 -0.368018 -2.134240 21 6 0 -3.261139 2.458851 1.325376 22 6 0 2.411911 -1.233537 2.402325 23 6 0 -5.660326 -0.748626 -1.156105 24 6 0 3.943114 -0.572114 0.491564 25 6 0 -2.836313 3.584669 -0.383251 26 6 0 5.139614 -0.644953 1.221779 27 6 0 3.983008 -0.109399 -0.832993 28 6 0 6.342536 -0.258766 0.652497 29 6 0 5.180545 0.277946 -1.414126 30 6 0 6.367958 0.206220 -0.671354 31 6 0 7.605698 0.603662 -1.263646 32 1 0 -1.531009 -2.008840 1.069234 33 1 0 -0.331505 1.063799 1.198779 34 1 0 -1.765616 0.383479 2.000940 35 1 0 -0.133800 -2.135143 -1.652097 36 1 0 -1.794005 -2.674783 -1.327297 37 1 0 -0.424426 -3.511168 -0.570323 38 1 0 -0.985486 1.225401 -1.277909 39 1 0 -2.686360 0.083375 -2.517764 40 1 0 -5.988713 -1.269704 0.918483 41 1 0 -5.088746 -0.202615 -3.151996 42 1 0 -3.687256 2.035957 2.224067 43 1 0 3.095206 -1.209172 3.239887 44 1 0 -2.900777 4.328117 -1.165655 45 1 0 5.137232 -1.017260 2.241200 46 1 0 3.057571 -0.056140 -1.396321 47 1 0 7.264152 -0.319447 1.222287 48 1 0 5.204220 0.637658 -2.437848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454875 0.000000 3 F 8.771110 4.686017 0.000000 4 O 4.545629 4.266735 6.301765 0.000000 5 N 4.998320 3.468235 6.048735 2.944710 0.000000 6 N 2.562172 5.332748 8.687258 3.058260 4.821042 7 N 5.869768 4.596600 6.344603 2.787338 1.350837 8 N 7.094546 4.644447 5.845450 4.734557 2.188144 9 N 9.345234 12.817302 15.677243 9.421908 11.092449 10 C 3.815769 2.888032 5.669549 1.409160 2.451671 11 C 2.840281 3.105433 6.373409 2.395720 3.814247 12 C 3.593715 2.916439 6.358539 2.409035 1.444788 13 C 4.998374 2.372116 4.137913 2.423563 2.826787 14 C 3.952755 4.110221 6.391099 2.829645 4.997051 15 C 1.749185 4.155667 7.834815 2.983033 4.293789 16 C 5.235002 1.353551 3.594936 3.737816 3.330742 17 C 6.233244 3.618393 3.615851 2.751131 3.589283 18 C 2.536737 6.255209 9.944590 4.298681 5.638646 19 C 6.554721 2.338541 2.347876 4.869175 4.354432 20 C 7.394368 4.115342 2.358425 4.140095 4.557669 21 C 5.883974 3.516135 5.730068 4.167390 1.340769 22 C 1.712529 6.013775 10.143943 5.040198 5.810415 23 C 7.505944 3.595314 1.342728 4.996782 4.854523 24 C 3.975738 7.623825 11.078841 5.079815 6.603865 25 C 7.016549 5.125599 6.190757 3.986436 2.087555 26 C 4.702765 8.726357 12.394302 6.453828 7.753080 27 C 4.966847 8.027578 10.984724 4.782862 6.664906 28 C 6.077140 9.994858 13.481764 7.370013 8.774300 29 C 6.285554 9.388509 12.191974 5.954178 7.825488 30 C 6.759514 10.294954 13.392419 7.158006 8.808906 31 C 8.184062 11.681316 14.638996 8.382235 10.048976 32 H 2.797436 2.360923 6.092905 3.311163 4.052528 33 H 3.241555 3.883418 7.410408 2.565920 2.075255 34 H 3.293300 2.292754 6.379817 3.357262 2.058590 35 H 4.400741 4.958604 6.931742 2.533447 5.181144 36 H 4.822415 3.917908 5.456430 3.125670 5.120324 37 H 3.893477 4.631722 7.088356 3.855001 5.911124 38 H 5.145135 4.566461 6.340630 0.976646 2.465612 39 H 6.426961 4.495221 4.501525 2.331783 3.832901 40 H 6.972906 2.577329 2.611570 5.841835 5.044317 41 H 8.347074 5.199730 2.601007 4.762146 5.369172 42 H 5.780760 3.093170 5.749151 4.832925 2.128632 43 H 2.449398 6.824898 11.106592 6.073501 6.613351 44 H 7.958237 6.126302 6.627486 4.578608 3.128740 45 H 4.435313 8.713664 12.651275 6.959298 8.009100 46 H 4.893350 7.393310 10.047555 3.846677 5.986881 47 H 6.780769 10.862231 14.484343 8.413357 9.692508 48 H 7.109456 9.856459 12.292759 6.111044 8.123651 6 7 8 9 10 6 N 0.000000 7 N 5.117079 0.000000 8 N 6.985214 2.255322 0.000000 9 N 7.602969 10.709072 12.825113 0.000000 10 C 3.191205 2.945110 4.383087 10.308084 0.000000 11 C 2.483680 4.439000 5.825799 10.025334 1.556552 12 C 3.571906 2.419615 3.596776 10.385212 1.549792 13 C 4.631430 3.311418 4.125823 11.733453 1.531780 14 C 3.005294 5.365021 6.865221 10.069458 2.546780 15 C 1.297568 4.891383 6.464192 8.861623 2.529188 16 C 5.501112 4.152254 4.297821 12.858933 2.570164 17 C 5.440793 3.592188 4.418217 12.085036 2.544930 18 C 1.375824 5.982575 7.793675 6.859205 4.382386 19 C 6.832225 5.042112 4.744770 14.146650 3.860734 20 C 6.783140 4.579429 4.853483 13.434331 3.840033 21 C 6.065458 2.199278 1.324117 12.360865 3.507274 22 C 2.314955 6.420903 7.943062 7.768025 4.753058 23 C 7.360815 5.196056 4.986801 14.384270 4.326840 24 C 2.448982 6.709337 8.678347 5.391742 5.484784 25 C 6.430948 1.323533 1.353615 11.833039 4.039369 26 C 3.734768 7.909823 9.799195 4.832231 6.781704 27 C 2.827999 6.495819 8.631985 4.832481 5.530468 28 C 4.870186 8.771818 10.743023 3.509818 7.876698 29 C 4.212109 7.515942 9.685813 3.509870 6.824047 30 C 5.063483 8.598276 10.693735 2.592090 7.897715 31 C 6.457879 9.732927 11.845758 1.163535 9.213949 32 H 3.327938 4.925408 5.933536 10.929994 2.141520 33 H 2.999331 2.717537 4.209056 9.418488 2.165570 34 H 4.022766 3.298841 3.917529 11.048394 2.202773 35 H 2.764365 5.292317 7.051400 9.268725 2.819078 36 H 4.039503 5.460194 6.747519 11.021539 2.763152 37 H 3.252132 6.374539 7.830145 10.137755 3.497060 38 H 3.752362 1.945285 4.033720 9.615256 1.929745 39 H 5.199039 3.496120 4.751769 11.357860 2.709180 40 H 7.576650 5.867181 5.274205 15.005328 4.724260 41 H 7.518815 5.168791 5.456898 13.820739 4.711589 42 H 6.403076 3.227062 2.154179 12.973226 3.908235 43 H 3.358837 7.255776 8.682528 7.738183 5.766155 44 H 7.142398 2.102567 2.149672 12.020163 4.873399 45 H 4.093869 8.330729 10.071701 5.636193 7.082047 46 H 2.452280 5.728199 7.917407 5.653432 4.738522 47 H 5.836968 9.733111 11.645959 3.491049 8.862076 48 H 4.845904 7.644656 9.863831 3.491084 7.148733 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060888 0.000000 15 C 1.502808 2.892034 3.854868 2.489382 0.000000 16 C 3.163009 3.070257 1.395393 3.827781 4.486797 17 C 3.560863 3.635362 1.395886 3.611258 4.890551 18 C 3.665174 4.404013 5.861185 4.277682 2.217226 19 C 4.445691 4.370796 2.449857 4.851618 5.829166 20 C 4.740687 4.792127 2.440265 4.674921 6.151898 21 C 4.803751 2.523866 3.402044 5.991552 5.401028 22 C 3.912916 4.503714 6.154434 4.781123 2.437232 23 C 5.074299 5.062672 2.795197 5.183391 6.522051 24 C 4.924530 5.527644 6.982581 5.318022 3.578027 25 C 5.570232 3.465694 4.006457 6.469729 6.135880 26 C 6.153965 6.680179 8.288254 6.583081 4.722119 27 C 5.200631 5.763114 6.971278 5.365723 4.115758 28 C 7.344216 7.806979 9.382603 7.655723 5.970265 29 C 6.562241 7.035264 8.236712 6.632421 5.501277 30 C 7.522309 7.964484 9.362831 7.679833 6.298498 31 C 8.895471 9.287210 10.656603 8.982907 7.708695 32 H 1.094783 2.806547 2.638644 2.154765 2.114112 33 H 2.845090 1.092472 3.455589 4.187982 2.617996 34 H 2.745417 1.088793 2.861045 4.219343 3.076907 35 H 2.163962 4.187658 3.522270 1.090995 2.739825 36 H 2.169373 4.235438 2.686734 1.093193 3.442199 37 H 2.165092 4.704683 4.007920 1.093087 2.733404 38 H 3.225330 2.418228 2.703101 3.786059 3.728869 39 H 3.745914 3.881396 2.131158 3.614596 4.907351 40 H 5.161782 5.049963 3.426966 5.636441 6.479500 41 H 5.623864 5.704641 3.426534 5.379728 7.006986 42 H 4.969402 2.862399 3.711499 6.238372 5.568265 43 H 4.949661 5.364062 7.153248 5.830702 3.498206 44 H 6.419486 4.448442 4.798516 7.183217 6.978369 45 H 6.339659 6.867017 8.569985 6.883415 4.849164 46 H 4.546912 5.148393 6.111381 4.615874 3.708971 47 H 8.285556 8.718873 10.374726 8.627710 6.868260 48 H 7.027527 7.462909 8.476385 6.967810 6.135377 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620450 6.751666 0.000000 19 C 1.385825 2.786133 7.983550 0.000000 20 C 2.762021 1.392007 8.096667 2.428512 0.000000 21 C 3.439779 4.090463 6.840333 4.147241 4.709961 22 C 6.648509 7.243148 1.373373 8.011349 8.523830 23 C 2.370383 2.387635 8.613831 1.388700 1.387839 24 C 7.880891 7.709710 1.467739 9.232359 9.085536 25 C 4.602845 4.080704 7.279544 5.198131 4.728717 26 C 9.106619 9.076532 2.508202 10.473387 10.449392 27 C 8.053448 7.460784 2.478558 9.350525 8.835495 28 C 10.292967 10.057094 3.777477 11.649490 11.439997 29 C 9.369738 8.619478 3.758539 10.646551 9.979855 30 C 10.414145 9.856160 4.267155 11.731521 11.230771 31 C 11.753734 11.065005 5.695685 13.054175 12.426687 32 H 2.755106 3.856970 4.315351 3.989156 4.830254 33 H 4.123338 4.468699 3.612766 5.446804 5.718625 34 H 2.909172 4.161245 4.713637 4.189134 5.156048 35 H 4.550905 3.809520 4.075186 5.572593 4.968487 36 H 3.362219 2.986495 5.339824 4.149025 3.837175 37 H 4.552822 4.616811 4.323537 5.521903 5.572777 38 H 3.982394 2.866210 4.858417 5.029624 4.178669 39 H 3.355141 1.084345 6.524320 3.870426 2.149189 40 H 2.154289 3.869942 8.651547 1.083857 3.414797 41 H 3.846535 2.167048 8.857358 3.404489 1.084607 42 H 3.347942 4.591110 7.109894 3.980604 5.090019 43 H 7.567312 8.278998 2.219688 8.921912 9.548422 44 H 5.483613 4.605673 7.994933 5.958332 5.140042 45 H 9.245783 9.484197 2.740929 10.618021 10.833702 46 H 7.274611 6.488018 2.666022 8.525486 7.850866 47 H 11.234325 11.094262 4.655302 12.600678 12.476542 48 H 9.697035 8.688905 4.628180 10.915270 10.011800 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711873 8.835076 0.000000 24 C 7.860232 2.536350 9.745359 0.000000 25 C 2.089820 7.649732 5.229703 8.000298 0.000000 26 C 8.956394 3.029932 11.059104 1.403614 9.169583 27 C 7.983241 3.768198 9.669897 1.403619 7.768626 28 C 10.003439 4.411563 12.148238 2.425142 10.004801 29 C 9.139105 4.951284 10.892424 2.426003 8.733106 30 C 10.088647 5.212553 12.075857 2.799652 9.808952 31 C 11.323997 6.617407 13.335203 4.228207 10.894820 32 H 4.797836 4.233774 4.857112 5.688928 5.924599 33 H 3.247299 3.775263 6.101368 4.631278 3.889945 34 H 2.645780 4.497509 5.139782 5.981720 4.132599 35 H 6.304790 4.871538 5.719347 4.864111 6.452116 36 H 5.961825 5.803189 4.322942 6.375265 6.415479 37 H 6.876173 4.697771 5.948902 5.370386 7.496873 38 H 3.671116 5.579678 5.075997 5.536532 3.129237 39 H 4.554447 7.206518 3.375028 7.309968 4.103376 40 H 4.637601 8.530743 2.164087 9.965443 5.932711 41 H 5.520000 9.390056 2.146722 9.746105 5.204125 42 H 1.080769 6.922515 4.803381 8.247796 3.149717 43 H 7.584384 1.081201 9.807966 2.945856 8.443398 44 H 3.135163 8.478628 5.778280 8.578897 1.081215 45 H 9.135356 2.738633 11.322592 2.164556 9.573031 46 H 7.325224 4.029001 8.748655 2.148144 7.001405 47 H 10.886291 5.076642 13.148501 3.409853 10.947113 48 H 9.441446 5.892846 11.027376 3.411069 8.806613 26 27 28 29 30 26 C 0.000000 27 C 2.417983 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451727 2.451552 1.428556 32 H 6.810336 6.134389 8.076455 7.512751 8.386287 33 H 5.731798 4.911163 6.825718 6.150409 7.008256 34 H 7.024740 6.428125 8.244568 7.740993 8.563154 35 H 6.187789 4.660760 7.125649 5.841395 6.979735 36 H 7.661141 6.340301 8.715505 7.574331 8.680327 37 H 6.510404 5.573733 7.606916 6.817997 7.743749 38 H 6.874847 5.163872 7.721990 6.239885 7.448475 39 H 8.704051 6.881575 9.575415 7.946324 9.241482 40 H 11.149976 10.190642 12.375477 11.514712 12.545646 41 H 11.133056 9.363930 12.047885 10.426383 11.729314 42 H 9.279305 8.531185 10.408281 9.744996 10.622558 43 H 2.927577 4.311153 4.259461 5.312249 5.292641 44 H 9.750854 8.196872 10.477786 9.042863 10.155974 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876816 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785035 0.000000 33 H 8.323128 3.301015 0.000000 34 H 9.926104 2.578043 1.778474 0.000000 35 H 8.218990 3.061665 4.289501 4.727680 0.000000 36 H 9.955234 2.501201 4.743096 4.520059 1.775665 37 H 9.049608 2.483881 4.905984 4.855766 1.774300 38 H 8.613664 4.033236 2.566669 3.473944 3.486924 39 H 10.381231 4.310308 4.507690 4.621311 3.490954 40 H 13.895294 4.521081 6.125993 4.662539 6.452663 41 H 12.859427 5.808505 6.569961 6.159501 5.525926 42 H 11.905731 4.726883 3.641067 2.544242 6.711913 43 H 6.626667 5.172337 4.590738 5.262996 5.934258 44 H 11.147519 6.857698 4.779904 5.184215 7.047448 45 H 4.583084 6.842673 5.943445 7.047631 6.647647 46 H 4.597652 5.563009 4.413009 5.915892 3.817398 47 H 2.673696 8.957250 7.720618 9.090496 8.141778 48 H 2.673388 8.041572 6.637086 8.267168 6.066325 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983413 4.821882 0.000000 39 H 3.133839 4.672217 2.394668 0.000000 40 H 4.961184 6.180776 6.006826 4.954205 0.000000 41 H 4.505160 6.274349 4.731614 2.501100 4.303187 42 H 6.195777 7.016073 4.496710 5.224876 4.234223 43 H 6.849202 5.674918 6.556651 8.261218 9.376042 44 H 7.091663 8.242641 3.647984 4.460046 6.724178 45 H 7.970169 6.712397 7.409543 9.223217 11.207138 46 H 5.513606 4.974313 4.242956 5.854045 9.416278 47 H 9.700423 8.515560 8.757515 10.637807 13.290362 48 H 7.821812 7.237545 6.324821 7.910428 11.839963 41 42 43 44 45 41 H 0.000000 42 H 5.989777 0.000000 43 H 10.432948 7.587131 0.000000 44 H 5.409278 4.166865 9.274815 0.000000 45 H 11.589687 9.337774 2.281244 10.236665 0.000000 46 H 8.334647 7.935790 4.777585 7.401137 4.298872 47 H 13.105042 11.246548 4.716188 11.429257 2.459455 48 H 10.351871 10.136422 6.332092 8.996052 4.963540 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865710 0.0628039 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1766999543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1224410105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3159. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3159. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001118 -0.000001759 -0.000001667 2 9 0.000000732 -0.000001213 0.000000915 3 9 -0.000000816 0.000000851 0.000002677 4 8 -0.000000566 0.000000696 0.000000274 5 7 0.000000245 -0.000000729 0.000002517 6 7 0.000000239 -0.000000075 -0.000001399 7 7 -0.000000065 0.000000140 0.000002622 8 7 0.000000511 -0.000000330 0.000003912 9 7 -0.000000859 0.000001238 -0.000003396 10 6 0.000000059 -0.000000204 0.000000915 11 6 0.000000138 -0.000000001 -0.000000632 12 6 0.000000644 -0.000000622 0.000001171 13 6 -0.000000177 0.000000340 0.000000743 14 6 -0.000000370 0.000000397 -0.000001297 15 6 0.000000484 -0.000000657 -0.000000770 16 6 0.000000226 -0.000000445 0.000001701 17 6 -0.000000806 0.000001097 0.000001532 18 6 0.000000268 -0.000000764 -0.000002031 19 6 0.000000086 -0.000000179 0.000001908 20 6 -0.000001080 0.000001297 0.000002057 21 6 0.000000832 -0.000001024 0.000003074 22 6 0.000001240 -0.000001586 -0.000001685 23 6 -0.000000304 0.000000795 0.000002029 24 6 0.000000483 -0.000000262 -0.000002191 25 6 -0.000000739 0.000000365 0.000003924 26 6 0.000000652 -0.000000757 -0.000002834 27 6 -0.000000478 0.000000626 -0.000001994 28 6 0.000000167 -0.000000510 -0.000002889 29 6 -0.000000672 0.000000970 -0.000002145 30 6 -0.000000233 0.000000575 -0.000002993 31 6 -0.000000592 0.000000888 -0.000003109 32 1 0.000000556 -0.000000721 -0.000000566 33 1 0.000000526 -0.000000756 0.000000927 34 1 0.000000882 -0.000001418 0.000001034 35 1 -0.000000726 0.000001102 -0.000001298 36 1 -0.000000573 0.000000849 -0.000000883 37 1 -0.000000240 0.000000390 -0.000002080 38 1 -0.000000605 0.000000875 0.000001330 39 1 -0.000001121 0.000001593 0.000001410 40 1 0.000000454 -0.000000689 0.000002027 41 1 -0.000001481 0.000001998 0.000002268 42 1 0.000000976 -0.000001424 0.000003054 43 1 0.000001611 -0.000002081 -0.000002253 44 1 -0.000000536 0.000000708 0.000004193 45 1 0.000001042 -0.000001468 -0.000003067 46 1 -0.000000608 0.000000961 -0.000001429 47 1 0.000000632 -0.000000752 -0.000003579 48 1 -0.000001155 0.000001679 -0.000002030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004193 RMS 0.000001466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000072 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 90 DE= 2.36D-11 DEPred=-1.95D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00255 0.00330 0.00374 0.00637 Eigenvalues --- 0.00676 0.01014 0.01219 0.01484 0.01540 Eigenvalues --- 0.01823 0.01908 0.01921 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02177 Eigenvalues --- 0.02183 0.02197 0.02205 0.02222 0.02230 Eigenvalues --- 0.02245 0.02256 0.02269 0.02276 0.02434 Eigenvalues --- 0.02483 0.02510 0.02774 0.03283 0.04057 Eigenvalues --- 0.04902 0.05107 0.05434 0.05622 0.05661 Eigenvalues --- 0.05682 0.05959 0.06282 0.06700 0.06976 Eigenvalues --- 0.07887 0.08490 0.08809 0.09205 0.12554 Eigenvalues --- 0.14082 0.14810 0.15524 0.15971 0.15997 Eigenvalues --- 0.16000 0.16005 0.16007 0.16011 0.16029 Eigenvalues --- 0.16059 0.16109 0.16209 0.16332 0.17299 Eigenvalues --- 0.17949 0.20324 0.20963 0.21848 0.21992 Eigenvalues --- 0.22520 0.22763 0.23143 0.23955 0.24222 Eigenvalues --- 0.24488 0.24759 0.24978 0.25009 0.25240 Eigenvalues --- 0.25449 0.25839 0.26157 0.26476 0.27613 Eigenvalues --- 0.28121 0.28707 0.30825 0.32053 0.32162 Eigenvalues --- 0.33066 0.33702 0.34285 0.34445 0.34453 Eigenvalues --- 0.34576 0.34734 0.34900 0.35259 0.35340 Eigenvalues --- 0.35368 0.35387 0.35466 0.35546 0.35562 Eigenvalues --- 0.35723 0.35940 0.35976 0.36202 0.36405 Eigenvalues --- 0.37730 0.41081 0.42194 0.42348 0.42731 Eigenvalues --- 0.43453 0.44623 0.45151 0.45621 0.45940 Eigenvalues --- 0.46572 0.46601 0.47203 0.47456 0.47763 Eigenvalues --- 0.48819 0.49405 0.49726 0.50143 0.52430 Eigenvalues --- 0.53292 0.53972 0.55523 0.56544 0.61188 Eigenvalues --- 0.63324 0.67092 1.26356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-8.90968223D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34111 0.65889 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 -0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 -0.00000 0.00000 2.73025 R9 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 -0.00000 0.00000 -0.00000 2.65245 R41 2.65246 0.00000 -0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.543746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632908 2.627160 2 9 0 -3.562645 -1.018315 1.751365 3 9 0 -6.953612 -0.906258 -1.480900 4 8 0 -0.769908 0.275722 -1.203483 5 7 0 -2.138948 1.986191 0.764090 6 7 0 1.556366 -1.068366 0.257616 7 7 0 -1.855390 2.696722 -0.349238 8 7 0 -3.726567 3.486150 0.631565 9 7 0 8.613729 0.927739 -1.745969 10 6 0 -1.497855 -0.216105 -0.101697 11 6 0 -0.873058 -1.582473 0.305142 12 6 0 -1.381973 0.793745 1.068187 13 6 0 -2.971752 -0.418646 -0.466331 14 6 0 -0.802267 -2.536179 -0.888782 15 6 0 0.489350 -1.405869 0.914312 16 6 0 -3.934342 -0.803535 0.467695 17 6 0 -3.417779 -0.208102 -1.772175 18 6 0 2.655959 -0.964146 1.077936 19 6 0 -5.274487 -0.974057 0.158753 20 6 0 -4.752328 -0.368034 -2.134227 21 6 0 -3.261094 2.458880 1.325351 22 6 0 2.411910 -1.233574 2.402323 23 6 0 -5.660336 -0.748621 -1.156080 24 6 0 3.943104 -0.572114 0.491569 25 6 0 -2.836273 3.584668 -0.383296 26 6 0 5.139613 -0.645010 1.221764 27 6 0 3.982986 -0.109324 -0.832962 28 6 0 6.342531 -0.258803 0.652489 29 6 0 5.180519 0.278042 -1.414088 30 6 0 6.367941 0.206260 -0.671336 31 6 0 7.605677 0.603724 -1.263620 32 1 0 -1.531018 -2.008844 1.069241 33 1 0 -0.331484 1.063786 1.198746 34 1 0 -1.765598 0.383490 2.000921 35 1 0 -0.133806 -2.135186 -1.652087 36 1 0 -1.794017 -2.674807 -1.327286 37 1 0 -0.424448 -3.511197 -0.570299 38 1 0 -0.985481 1.225365 -1.277943 39 1 0 -2.686372 0.083335 -2.517771 40 1 0 -5.988713 -1.269669 0.918517 41 1 0 -5.088767 -0.202641 -3.151983 42 1 0 -3.687206 2.036006 2.224054 43 1 0 3.095208 -1.209215 3.239882 44 1 0 -2.900734 4.328107 -1.165709 45 1 0 5.137239 -1.017380 2.241163 46 1 0 3.057542 -0.056023 -1.396275 47 1 0 7.264155 -0.319527 1.222264 48 1 0 5.204185 0.637812 -2.437789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545650 4.266736 6.301764 0.000000 5 N 4.998346 3.468239 6.048738 2.944710 0.000000 6 N 2.562172 5.332736 8.687258 3.058256 4.821015 7 N 5.869798 4.596603 6.344604 2.787337 1.350837 8 N 7.094571 4.644462 5.845476 4.734563 2.188144 9 N 9.345232 12.817276 15.677242 9.421892 11.092375 10 C 3.815784 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395721 3.814247 12 C 3.593740 2.916440 6.358539 2.409037 1.444788 13 C 4.998381 2.372116 4.137913 2.423563 2.826790 14 C 3.952742 4.110228 6.391110 2.829641 4.997052 15 C 1.749184 4.155661 7.834815 2.983041 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233251 3.618393 3.615851 2.751130 3.589286 18 C 2.536736 6.255196 9.944589 4.298687 5.638627 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557673 21 C 5.883997 3.516149 5.730087 4.167395 1.340768 22 C 1.712529 6.013767 10.143942 5.040216 5.810421 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623808 11.078840 5.079814 6.603828 25 C 7.016577 5.125607 6.190770 3.986439 2.087555 26 C 4.702765 8.726347 12.394302 6.453837 7.753072 27 C 4.966845 8.027550 10.984721 4.782838 6.664820 28 C 6.077139 9.994844 13.481764 7.370016 8.774277 29 C 6.285551 9.388480 12.191971 5.954153 7.825397 30 C 6.759512 10.294931 13.392418 7.157995 8.808845 31 C 8.184059 11.681292 14.638994 8.382221 10.048908 32 H 2.797432 2.360921 6.092901 3.311163 4.052530 33 H 3.241586 3.883418 7.410409 2.565924 2.075255 34 H 3.293322 2.292752 6.379813 3.357263 2.058590 35 H 4.400729 4.958611 6.931762 2.533446 5.181144 36 H 4.822405 3.917921 5.456444 3.125660 5.120326 37 H 3.893455 4.631725 7.088362 3.855000 5.911124 38 H 5.145161 4.566463 6.340630 0.976646 2.465611 39 H 6.426971 4.495221 4.501525 2.331781 3.832903 40 H 6.972901 2.577328 2.611570 5.841835 5.044320 41 H 8.347079 5.199730 2.601008 4.762145 5.369175 42 H 5.780780 3.093190 5.749175 4.832932 2.128633 43 H 2.449400 6.824890 11.106590 6.073521 6.613362 44 H 7.958266 6.126310 6.627499 4.578610 3.128740 45 H 4.435313 8.713661 12.651275 6.959316 8.009124 46 H 4.893348 7.393276 10.047550 3.846634 5.986762 47 H 6.780769 10.862221 14.484345 8.413366 9.692502 48 H 7.109454 9.856424 12.292755 6.111008 8.123531 6 7 8 9 10 6 N 0.000000 7 N 5.117054 0.000000 8 N 6.985187 2.255322 0.000000 9 N 7.602970 10.708996 12.825016 0.000000 10 C 3.191195 2.945110 4.383095 10.308062 0.000000 11 C 2.483680 4.438998 5.825806 10.025335 1.556551 12 C 3.571880 2.419616 3.596777 10.385157 1.549792 13 C 4.631424 3.311419 4.125840 11.733439 1.531781 14 C 3.005305 5.365019 6.865233 10.069483 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501104 4.152255 4.297840 12.858915 2.570165 17 C 5.440792 3.592188 4.418238 12.085032 2.544930 18 C 1.375824 5.982562 7.793652 6.859205 4.382382 19 C 6.832219 5.042113 4.744792 14.146637 3.860735 20 C 6.783141 4.579429 4.853508 13.434331 3.840033 21 C 6.065430 2.199277 1.324117 12.360777 3.507281 22 C 2.314956 6.420916 7.943064 7.768022 4.753064 23 C 7.360813 5.196056 4.986825 14.384265 4.326840 24 C 2.448983 6.709305 8.678304 5.391741 5.484774 25 C 6.430923 1.323533 1.353615 11.832949 4.039374 26 C 3.734765 7.909822 9.799182 4.832231 6.781703 27 C 2.828003 6.495730 8.631887 4.832480 5.530440 28 C 4.870184 8.771801 10.742991 3.509818 7.876692 29 C 4.212112 7.515846 9.685703 3.509869 6.824019 30 C 5.063484 8.598216 10.693658 2.592090 7.897698 31 C 6.457879 9.732858 11.845669 1.163535 9.213929 32 H 3.327939 4.925409 5.933545 10.929996 2.141520 33 H 2.999296 2.717540 4.209053 9.418423 2.165571 34 H 4.022741 3.298842 3.917529 11.048340 2.202771 35 H 2.764372 5.292316 7.051413 9.268748 2.819080 36 H 4.039510 5.460190 6.747536 11.021561 2.763150 37 H 3.252152 6.374538 7.830156 10.137800 3.497059 38 H 3.752350 1.945283 4.033723 9.615221 1.929745 39 H 5.199040 3.496120 4.751786 11.357860 2.709179 40 H 7.576644 5.867182 5.274226 15.005312 4.724261 41 H 7.518819 5.168792 5.456923 13.820746 4.711589 42 H 6.403050 3.227062 2.154179 12.973139 3.908245 43 H 3.358837 7.255794 8.682533 7.738176 5.766164 44 H 7.142375 2.102566 2.149672 12.020069 4.873403 45 H 4.093862 8.330761 10.071725 5.636195 7.082055 46 H 2.452289 5.728070 7.917276 5.653431 4.738481 47 H 5.836965 9.733112 11.645947 3.491050 8.862076 48 H 4.845909 7.644525 9.863686 3.491083 7.148696 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892028 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827789 4.486794 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403995 5.861182 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851628 5.829163 20 C 4.740688 4.792127 2.440265 4.674929 6.151900 21 C 4.803757 2.523866 3.402058 5.991563 5.401024 22 C 3.912916 4.503719 6.154437 4.781118 2.437232 23 C 5.074300 5.062672 2.795197 5.183401 6.522050 24 C 4.924530 5.527613 6.982575 5.318032 3.578027 25 C 5.570235 3.465695 4.006467 6.469735 6.135879 26 C 6.153962 6.680171 8.288253 6.583074 4.722116 27 C 5.200636 5.763045 6.971260 5.365761 4.115761 28 C 7.344214 7.806960 9.382600 7.655724 5.970263 29 C 6.562245 7.035194 8.236694 6.632460 5.501279 30 C 7.522310 7.964436 9.362820 7.679853 6.298498 31 C 8.895473 9.287158 10.656590 8.982930 7.708695 32 H 1.094783 2.806549 2.638640 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187978 2.617989 34 H 2.745415 1.088793 2.861042 4.219342 3.076899 35 H 2.163962 4.187655 3.522281 1.090995 2.739823 36 H 2.169374 4.235437 2.686739 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733405 38 H 3.225330 2.418228 2.703101 3.786057 3.728874 39 H 3.745913 3.881396 2.131158 3.614597 4.907355 40 H 5.161783 5.049964 3.426966 5.636452 6.479496 41 H 5.623865 5.704642 3.426534 5.379736 7.006989 42 H 4.969410 2.862400 3.711517 6.238388 5.568262 43 H 4.949662 5.364071 7.153252 5.830696 3.498206 44 H 6.419489 4.448443 4.798525 7.183221 6.978369 45 H 6.339651 6.867035 8.569990 6.883389 4.849158 46 H 4.546921 5.148298 6.111356 4.615935 3.708977 47 H 8.285552 8.718867 10.374727 8.627701 6.868257 48 H 7.027534 7.462819 8.476361 6.967863 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620442 6.751668 0.000000 19 C 1.385825 2.786133 7.983543 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439795 4.090478 6.840309 4.147259 4.709979 22 C 6.648506 7.243155 1.373373 8.011345 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880880 7.709710 1.467739 9.232351 9.085538 25 C 4.602855 4.080716 7.279527 5.198142 4.728730 26 C 9.106613 9.076536 2.508201 10.473382 10.449397 27 C 8.053429 7.460777 2.478558 9.350511 8.835493 28 C 10.292959 10.057098 3.777476 11.649484 11.440001 29 C 9.369717 8.619471 3.758539 10.646536 9.979853 30 C 10.414130 9.856158 4.267155 11.731510 11.230773 31 C 11.753718 11.065002 5.695684 13.054163 12.426688 32 H 2.755103 3.856965 4.315350 3.989152 4.830249 33 H 4.123338 4.468701 3.612744 5.446804 5.718626 34 H 2.909168 4.161242 4.713617 4.189130 5.156044 35 H 4.550916 3.809534 4.075187 5.572608 4.968504 36 H 3.362232 2.986496 5.339826 4.149040 3.837181 37 H 4.552826 4.616814 4.323547 5.521909 5.572781 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651538 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347965 4.591128 7.109869 3.980629 5.090040 43 H 7.567309 8.279006 2.219687 8.921908 9.548427 44 H 5.483622 4.605685 7.994918 5.958342 5.140055 45 H 9.245782 9.484204 2.740927 10.618019 10.833708 46 H 7.274586 6.488005 2.666022 8.525468 7.850860 47 H 11.234321 11.094268 4.655302 12.600675 12.476548 48 H 9.697010 8.688894 4.628180 10.915252 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711892 8.835076 0.000000 24 C 7.860189 2.536349 9.745356 0.000000 25 C 2.089819 7.649742 5.229715 8.000261 0.000000 26 C 8.956380 3.029933 11.059104 1.403614 9.169578 27 C 7.983149 3.768195 9.669890 1.403619 7.768531 28 C 10.003407 4.411562 12.148238 2.425141 10.004777 29 C 9.139005 4.951280 10.892417 2.426003 8.732999 30 C 10.088576 5.212551 12.075853 2.799651 9.808882 31 C 11.323916 6.617403 13.335199 4.228206 10.894738 32 H 4.797844 4.233773 4.857107 5.688929 5.924604 33 H 3.247296 3.775271 6.101368 4.631238 3.889945 34 H 2.645779 4.497509 5.139778 5.981689 4.132600 35 H 6.304800 4.871531 5.719364 4.864119 6.452123 36 H 5.961841 5.803185 4.322954 6.375273 6.415485 37 H 6.876182 4.697763 5.948907 5.370408 7.496878 38 H 3.671118 5.579696 5.075996 5.536520 3.129239 39 H 4.554459 7.206528 3.375028 7.309972 4.103387 40 H 4.637618 8.530735 2.164087 9.965433 5.932722 41 H 5.520018 9.390063 2.146722 9.746110 5.204139 42 H 1.080769 6.922509 4.803404 8.247752 3.149717 43 H 7.584387 1.081201 9.807965 2.945854 8.443412 44 H 3.135163 8.478640 5.778292 8.578861 1.081215 45 H 9.135375 2.738637 11.322593 2.164555 9.573062 46 H 7.325103 4.028997 8.748645 2.148144 7.001272 47 H 10.886277 5.076643 13.148502 3.409853 10.947110 48 H 9.441317 5.892841 11.027366 3.411068 8.806468 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810332 6.134394 8.076454 7.512756 8.386289 33 H 5.731790 4.911077 6.825695 6.150323 7.008199 34 H 7.024730 6.428061 8.244548 7.740927 8.563108 35 H 6.187778 4.660800 7.125646 5.841435 6.979753 36 H 7.661133 6.340333 8.715504 7.574365 8.680344 37 H 6.510399 5.573796 7.606924 6.818062 7.743787 38 H 6.874854 5.163823 7.721988 6.239833 7.448447 39 H 8.704059 6.881572 9.575422 7.946320 9.241484 40 H 11.149969 10.190626 12.375468 11.514695 12.545632 41 H 11.133064 9.363934 12.047893 10.426388 11.729321 42 H 9.279287 8.531097 10.408246 9.744899 10.622487 43 H 2.927580 4.311146 4.259460 5.312241 5.292634 44 H 9.750851 8.196775 10.477764 9.042753 10.155903 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323066 3.301016 0.000000 34 H 9.926053 2.578044 1.778475 0.000000 35 H 8.219011 3.061664 4.289493 4.727678 0.000000 36 H 9.955254 2.501203 4.743092 4.520061 1.775665 37 H 9.049651 2.483879 4.905980 4.855764 1.774301 38 H 8.613632 4.033235 2.566673 3.473943 3.486924 39 H 10.381232 4.310303 4.507691 4.621308 3.490966 40 H 13.895279 4.521077 6.125993 4.662535 6.452678 41 H 12.859434 5.808500 6.569963 6.159498 5.525944 42 H 11.905650 4.726896 3.641062 2.544243 6.711927 43 H 6.626660 5.172336 4.590750 5.263000 5.934249 44 H 11.147434 6.857701 4.779904 5.184215 7.047454 45 H 4.583085 6.842664 5.943468 7.047646 6.647616 46 H 4.597651 5.563017 4.412890 5.915809 3.817468 47 H 2.673696 8.957247 7.720611 9.090488 8.141765 48 H 2.673387 8.041580 6.636978 8.267086 6.066383 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983404 4.821882 0.000000 39 H 3.133832 4.672217 2.394668 0.000000 40 H 4.961201 6.180782 6.006826 4.954205 0.000000 41 H 4.505164 6.274353 4.731615 2.501101 4.303187 42 H 6.195800 7.016086 4.496714 5.224891 4.234247 43 H 6.849198 5.674908 6.556672 8.261230 9.376034 44 H 7.091667 8.242645 3.647985 4.460057 6.724188 45 H 7.970144 6.712362 7.409569 9.223227 11.207134 46 H 5.513658 4.974407 4.242876 5.854035 9.416259 47 H 9.700414 8.515554 8.757524 10.637817 13.290355 48 H 7.821861 7.237632 6.324748 7.910420 11.839943 41 42 43 44 45 41 H 0.000000 42 H 5.989798 0.000000 43 H 10.432956 7.587127 0.000000 44 H 5.409292 4.166864 9.274831 0.000000 45 H 11.589694 9.337787 2.281257 10.236699 0.000000 46 H 8.334648 7.935678 4.777576 7.401000 4.298872 47 H 13.105051 11.246529 4.716190 11.429256 2.459456 48 H 10.351874 10.136299 6.332081 8.995898 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769586070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1226997271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 814. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3610 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3129 593. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001266 -0.000001727 -0.000001380 2 9 0.000000846 -0.000001210 0.000001060 3 9 -0.000000681 0.000000883 0.000002680 4 8 -0.000000556 0.000000750 0.000000562 5 7 0.000000199 -0.000000520 0.000002459 6 7 0.000000112 -0.000000186 -0.000001435 7 7 -0.000000089 0.000000224 0.000002607 8 7 0.000000265 -0.000000590 0.000004170 9 7 -0.000000846 0.000001200 -0.000003381 10 6 -0.000000062 0.000000034 0.000000596 11 6 0.000000160 -0.000000253 -0.000000646 12 6 0.000000528 -0.000000778 0.000001200 13 6 -0.000000224 0.000000258 0.000001148 14 6 -0.000000375 0.000000587 -0.000001266 15 6 0.000000480 -0.000000591 -0.000001134 16 6 0.000000245 -0.000000338 0.000001242 17 6 -0.000000778 0.000001113 0.000001541 18 6 0.000000526 -0.000000684 -0.000001888 19 6 0.000000094 -0.000000181 0.000001856 20 6 -0.000000965 0.000001345 0.000001990 21 6 0.000000593 -0.000000890 0.000003145 22 6 0.000001119 -0.000001576 -0.000001841 23 6 -0.000000544 0.000000665 0.000002244 24 6 0.000000296 -0.000000285 -0.000002186 25 6 -0.000000205 0.000000243 0.000003658 26 6 0.000000551 -0.000000755 -0.000002790 27 6 -0.000000395 0.000000554 -0.000001886 28 6 0.000000309 -0.000000366 -0.000003097 29 6 -0.000000638 0.000000966 -0.000002236 30 6 -0.000000311 0.000000498 -0.000002829 31 6 -0.000000539 0.000000927 -0.000003158 32 1 0.000000535 -0.000000735 -0.000000565 33 1 0.000000565 -0.000000800 0.000000882 34 1 0.000000951 -0.000001332 0.000001088 35 1 -0.000000755 0.000001060 -0.000001295 36 1 -0.000000572 0.000000838 -0.000000886 37 1 -0.000000219 0.000000353 -0.000002082 38 1 -0.000000597 0.000000827 0.000001296 39 1 -0.000001176 0.000001614 0.000001337 40 1 0.000000459 -0.000000684 0.000001991 41 1 -0.000001470 0.000002005 0.000002263 42 1 0.000001056 -0.000001497 0.000003032 43 1 0.000001542 -0.000002110 -0.000002217 44 1 -0.000000583 0.000000735 0.000004212 45 1 0.000001071 -0.000001424 -0.000003051 46 1 -0.000000651 0.000000932 -0.000001448 47 1 0.000000597 -0.000000733 -0.000003575 48 1 -0.000001135 0.000001634 -0.000001989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004212 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000023 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 91 DE= -3.77D-11 DEPred=-4.54D-11 R= 8.31D-01 Trust test= 8.31D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00100 0.00221 0.00348 0.00371 0.00645 Eigenvalues --- 0.00674 0.01020 0.01257 0.01481 0.01541 Eigenvalues --- 0.01822 0.01910 0.01921 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02179 Eigenvalues --- 0.02184 0.02197 0.02205 0.02222 0.02231 Eigenvalues --- 0.02245 0.02256 0.02270 0.02278 0.02442 Eigenvalues --- 0.02486 0.02512 0.02774 0.03273 0.04070 Eigenvalues --- 0.04905 0.05163 0.05448 0.05625 0.05663 Eigenvalues --- 0.05682 0.05965 0.06287 0.06707 0.06951 Eigenvalues --- 0.07883 0.08536 0.08820 0.09217 0.12636 Eigenvalues --- 0.14437 0.14863 0.15702 0.15976 0.15999 Eigenvalues --- 0.16000 0.16006 0.16007 0.16012 0.16030 Eigenvalues --- 0.16070 0.16110 0.16239 0.16339 0.17316 Eigenvalues --- 0.17968 0.20339 0.21004 0.21945 0.22090 Eigenvalues --- 0.22573 0.22779 0.23215 0.23964 0.24255 Eigenvalues --- 0.24547 0.24754 0.24983 0.25007 0.25261 Eigenvalues --- 0.25474 0.25873 0.26170 0.26514 0.27643 Eigenvalues --- 0.28106 0.28732 0.30848 0.32095 0.32376 Eigenvalues --- 0.33112 0.33737 0.34297 0.34453 0.34468 Eigenvalues --- 0.34577 0.34737 0.34889 0.35307 0.35342 Eigenvalues --- 0.35373 0.35409 0.35471 0.35550 0.35607 Eigenvalues --- 0.35729 0.35945 0.35990 0.36213 0.36433 Eigenvalues --- 0.37773 0.41224 0.42283 0.42352 0.42857 Eigenvalues --- 0.43460 0.44724 0.45177 0.45826 0.46135 Eigenvalues --- 0.46577 0.46908 0.47307 0.47472 0.47796 Eigenvalues --- 0.49290 0.49509 0.49833 0.50291 0.52408 Eigenvalues --- 0.53515 0.54006 0.55815 0.56665 0.61311 Eigenvalues --- 0.63363 0.67411 1.26429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-9.50914758D-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: 0.75553 0.24447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R4 2.53739 0.00000 -0.00000 0.00000 -0.00000 2.53739 R5 2.66293 0.00000 -0.00000 0.00000 -0.00000 2.66293 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 -0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 0.00000 -0.00000 0.00000 0.00000 2.50112 R13 2.50222 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3.13993 0.00000 -0.00000 0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 0.00000 -0.00000 0.00000 0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13173 -0.00000 -0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 -0.00000 0.00000 -0.00000 0.02244 D103 0.00783 0.00000 -0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 -0.00000 0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 -0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 -0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 -0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 -0.00000 0.00000 -0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.659246D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632896 2.627161 2 9 0 -3.562647 -1.018322 1.751362 3 9 0 -6.953608 -0.906263 -1.480911 4 8 0 -0.769907 0.275732 -1.203476 5 7 0 -2.138957 1.986191 0.764099 6 7 0 1.556369 -1.068363 0.257615 7 7 0 -1.855397 2.696727 -0.349226 8 7 0 -3.726582 3.486143 0.631574 9 7 0 8.613736 0.927715 -1.745978 10 6 0 -1.497856 -0.216100 -0.101694 11 6 0 -0.873056 -1.582469 0.305142 12 6 0 -1.381979 0.793747 1.068194 13 6 0 -2.971751 -0.418644 -0.466331 14 6 0 -0.802264 -2.536171 -0.888784 15 6 0 0.489351 -1.405863 0.914312 16 6 0 -3.934342 -0.803539 0.467691 17 6 0 -3.417776 -0.208096 -1.772176 18 6 0 2.655961 -0.964140 1.077936 19 6 0 -5.274486 -0.974063 0.158746 20 6 0 -4.752324 -0.368030 -2.134231 21 6 0 -3.261107 2.458873 1.325357 22 6 0 2.411910 -1.233563 2.402324 23 6 0 -5.660334 -0.748623 -1.156087 24 6 0 3.943107 -0.572113 0.491567 25 6 0 -2.836284 3.584669 -0.383284 26 6 0 5.139614 -0.644996 1.221767 27 6 0 3.982992 -0.109342 -0.832970 28 6 0 6.342533 -0.258795 0.652491 29 6 0 5.180526 0.278018 -1.414098 30 6 0 6.367946 0.206249 -0.671341 31 6 0 7.605684 0.603706 -1.263627 32 1 0 -1.531015 -2.008842 1.069240 33 1 0 -0.331491 1.063791 1.198755 34 1 0 -1.765604 0.383487 2.000925 35 1 0 -0.133804 -2.135175 -1.652089 36 1 0 -1.794013 -2.674801 -1.327288 37 1 0 -0.424441 -3.511189 -0.570305 38 1 0 -0.985483 1.225375 -1.277934 39 1 0 -2.686369 0.083346 -2.517769 40 1 0 -5.988713 -1.269680 0.918507 41 1 0 -5.088761 -0.202634 -3.151986 42 1 0 -3.687220 2.035993 2.224057 43 1 0 3.095208 -1.209203 3.239884 44 1 0 -2.900746 4.328110 -1.165695 45 1 0 5.137237 -1.017351 2.241172 46 1 0 3.057550 -0.056051 -1.396286 47 1 0 7.264155 -0.319509 1.222269 48 1 0 5.204195 0.637773 -2.437804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545645 4.266736 6.301764 0.000000 5 N 4.998340 3.468239 6.048737 2.944710 0.000000 6 N 2.562172 5.332739 8.687258 3.058258 4.821022 7 N 5.869790 4.596603 6.344604 2.787338 1.350837 8 N 7.094564 4.644460 5.845470 4.734562 2.188144 9 N 9.345232 12.817284 15.677243 9.421898 11.092396 10 C 3.815780 2.888034 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373410 2.395721 3.814247 12 C 3.593734 2.916440 6.358539 2.409036 1.444788 13 C 4.998379 2.372116 4.137913 2.423563 2.826789 14 C 3.952745 4.110225 6.391107 2.829642 4.997052 15 C 1.749184 4.155663 7.834815 2.983039 4.293786 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233249 3.618393 3.615851 2.751130 3.589285 18 C 2.536737 6.255200 9.944589 4.298685 5.638633 19 C 6.554719 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557671 21 C 5.883991 3.516147 5.730082 4.167394 1.340768 22 C 1.712529 6.013769 10.143943 5.040211 5.810421 23 C 7.505944 3.595314 1.342728 4.996781 4.854525 24 C 3.975737 7.623813 11.078841 5.079815 6.603839 25 C 7.016570 5.125607 6.190768 3.986439 2.087555 26 C 4.702765 8.726350 12.394303 6.453835 7.753076 27 C 4.966845 8.027558 10.984722 4.782845 6.664844 28 C 6.077140 9.994848 13.481765 7.370016 8.774285 29 C 6.285552 9.388488 12.191972 5.954160 7.825422 30 C 6.759512 10.294938 13.392419 7.157999 8.808863 31 C 8.184060 11.681299 14.638996 8.382226 10.048928 32 H 2.797433 2.360921 6.092902 3.311163 4.052529 33 H 3.241578 3.883419 7.410409 2.565923 2.075255 34 H 3.293317 2.292753 6.379813 3.357263 2.058590 35 H 4.400732 4.958609 6.931757 2.533447 5.181144 36 H 4.822408 3.917917 5.456441 3.125663 5.120326 37 H 3.893460 4.631723 7.088361 3.855000 5.911124 38 H 5.145154 4.566463 6.340630 0.976646 2.465612 39 H 6.426969 4.495221 4.501525 2.331781 3.832902 40 H 6.972902 2.577328 2.611570 5.841835 5.044320 41 H 8.347078 5.199730 2.601008 4.762145 5.369174 42 H 5.780775 3.093187 5.749169 4.832931 2.128633 43 H 2.449399 6.824893 11.106591 6.073516 6.613360 44 H 7.958258 6.126310 6.627497 4.578610 3.128740 45 H 4.435313 8.713662 12.651276 6.959312 8.009120 46 H 4.893348 7.393285 10.047552 3.846646 5.986793 47 H 6.780769 10.862225 14.484345 8.413365 9.692507 48 H 7.109454 9.856434 12.292756 6.111018 8.123564 6 7 8 9 10 6 N 0.000000 7 N 5.117061 0.000000 8 N 6.985194 2.255322 0.000000 9 N 7.602970 10.709019 12.825044 0.000000 10 C 3.191198 2.945110 4.383094 10.308069 0.000000 11 C 2.483680 4.438999 5.825804 10.025335 1.556552 12 C 3.571887 2.419616 3.596776 10.385174 1.549792 13 C 4.631426 3.311419 4.125837 11.733443 1.531781 14 C 3.005302 5.365020 6.865231 10.069476 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501106 4.152256 4.297836 12.858921 2.570165 17 C 5.440793 3.592188 4.418233 12.085034 2.544930 18 C 1.375824 5.982566 7.793659 6.859205 4.382383 19 C 6.832221 5.042113 4.744788 14.146641 3.860735 20 C 6.783141 4.579429 4.853502 13.434332 3.840033 21 C 6.065438 2.199277 1.324117 12.360802 3.507280 22 C 2.314956 6.420913 7.943064 7.768023 4.753063 23 C 7.360814 5.196056 4.986820 14.384267 4.326840 24 C 2.448983 6.709315 8.678316 5.391741 5.484777 25 C 6.430930 1.323533 1.353615 11.832976 4.039373 26 C 3.734766 7.909824 9.799187 4.832231 6.781704 27 C 2.828002 6.495754 8.631914 4.832480 5.530448 28 C 4.870184 8.771808 10.743001 3.509818 7.876694 29 C 4.212111 7.515872 9.685733 3.509869 6.824027 30 C 5.063484 8.598234 10.693680 2.592090 7.897703 31 C 6.457879 9.732879 11.845694 1.163535 9.213935 32 H 3.327938 4.925409 5.933543 10.929995 2.141520 33 H 2.999306 2.717539 4.209054 9.418442 2.165571 34 H 4.022748 3.298841 3.917529 11.048356 2.202772 35 H 2.764370 5.292316 7.051410 9.268742 2.819079 36 H 4.039508 5.460192 6.747533 11.021555 2.763150 37 H 3.252147 6.374538 7.830154 10.137787 3.497059 38 H 3.752353 1.945284 4.033723 9.615231 1.929745 39 H 5.199040 3.496120 4.751782 11.357860 2.709179 40 H 7.576646 5.867183 5.274223 15.005317 4.724260 41 H 7.518818 5.168792 5.456917 13.820745 4.711589 42 H 6.403057 3.227062 2.154179 12.973164 3.908243 43 H 3.358837 7.255790 8.682533 7.738177 5.766162 44 H 7.142381 2.102567 2.149672 12.020097 4.873402 45 H 4.093864 8.330755 10.071721 5.636194 7.082054 46 H 2.452287 5.728104 7.917310 5.653431 4.738492 47 H 5.836965 9.733115 11.645953 3.491050 8.862077 48 H 4.845908 7.644560 9.863725 3.491083 7.148706 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060892 0.000000 15 C 1.502808 2.892030 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827787 4.486795 17 C 3.560864 3.635362 1.395886 3.611262 4.890553 18 C 3.665174 4.404000 5.861183 4.277685 2.217225 19 C 4.445692 4.370796 2.449857 4.851626 5.829164 20 C 4.740688 4.792127 2.440265 4.674928 6.151900 21 C 4.803755 2.523866 3.402055 5.991560 5.401025 22 C 3.912916 4.503719 6.154437 4.781119 2.437232 23 C 5.074300 5.062672 2.795197 5.183399 6.522050 24 C 4.924530 5.527622 6.982577 5.318029 3.578027 25 C 5.570234 3.465695 4.006465 6.469734 6.135880 26 C 6.153963 6.680175 8.288254 6.583075 4.722117 27 C 5.200635 5.763064 6.971265 5.365751 4.115760 28 C 7.344215 7.806967 9.382601 7.655723 5.970264 29 C 6.562245 7.035213 8.236700 6.632450 5.501279 30 C 7.522309 7.964450 9.362823 7.679847 6.298498 31 C 8.895472 9.287173 10.656595 8.982924 7.708695 32 H 1.094783 2.806549 2.638641 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187979 2.617991 34 H 2.745415 1.088793 2.861042 4.219342 3.076902 35 H 2.163962 4.187656 3.522278 1.090995 2.739824 36 H 2.169374 4.235437 2.686737 1.093193 3.442199 37 H 2.165092 4.704681 4.007921 1.093087 2.733405 38 H 3.225330 2.418228 2.703101 3.786058 3.728872 39 H 3.745914 3.881396 2.131158 3.614597 4.907354 40 H 5.161782 5.049964 3.426966 5.636449 6.479497 41 H 5.623865 5.704641 3.426534 5.379734 7.006988 42 H 4.969409 2.862400 3.711513 6.238384 5.568263 43 H 4.949662 5.364070 7.153251 5.830697 3.498206 44 H 6.419489 4.448443 4.798524 7.183221 6.978369 45 H 6.339653 6.867032 8.569989 6.883394 4.849159 46 H 4.546919 5.148323 6.111363 4.615920 3.708976 47 H 8.285553 8.718871 10.374728 8.627702 6.868258 48 H 7.027532 7.462844 8.476368 6.967850 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620444 6.751668 0.000000 19 C 1.385825 2.786133 7.983545 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439792 4.090475 6.840316 4.147255 4.709975 22 C 6.648507 7.243154 1.373373 8.011346 8.523834 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880884 7.709710 1.467739 9.232353 9.085537 25 C 4.602854 4.080714 7.279532 5.198140 4.728727 26 C 9.106615 9.076536 2.508201 10.473384 10.449396 27 C 8.053434 7.460779 2.478558 9.350515 8.835494 28 C 10.292962 10.057098 3.777477 11.649486 11.440001 29 C 9.369723 8.619474 3.758539 10.646540 9.979854 30 C 10.414135 9.856159 4.267155 11.731513 11.230773 31 C 11.753723 11.065004 5.695684 13.054167 12.426689 32 H 2.755104 3.856967 4.315350 3.989153 4.830251 33 H 4.123338 4.468701 3.612751 5.446804 5.718626 34 H 2.909169 4.161242 4.713624 4.189131 5.156045 35 H 4.550913 3.809530 4.075186 5.572604 4.968500 36 H 3.362228 2.986497 5.339825 4.149036 3.837180 37 H 4.552824 4.616814 4.323544 5.521907 5.572781 38 H 3.982395 2.866211 4.858417 5.029624 4.178670 39 H 3.355141 1.084345 6.524324 3.870426 2.149189 40 H 2.154289 3.869942 8.651541 1.083857 3.414797 41 H 3.846535 2.167049 8.857362 3.404489 1.084607 42 H 3.347960 4.591124 7.109876 3.980624 5.090035 43 H 7.567311 8.279004 2.219688 8.921910 9.548426 44 H 5.483621 4.605682 7.994923 5.958341 5.140053 45 H 9.245783 9.484203 2.740927 10.618020 10.833707 46 H 7.274593 6.488008 2.666022 8.525473 7.850862 47 H 11.234323 11.094267 4.655302 12.600676 12.476547 48 H 9.697017 8.688897 4.628180 10.915257 10.011797 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711888 8.835077 0.000000 24 C 7.860202 2.536350 9.745357 0.000000 25 C 2.089820 7.649740 5.229713 8.000272 0.000000 26 C 8.956385 3.029933 11.059105 1.403614 9.169581 27 C 7.983174 3.768196 9.669892 1.403619 7.768556 28 C 10.003418 4.411562 12.148238 2.425141 10.004786 29 C 9.139032 4.951281 10.892419 2.426003 8.733028 30 C 10.088596 5.212551 12.075855 2.799651 9.808902 31 C 11.323940 6.617404 13.335201 4.228206 10.894762 32 H 4.797842 4.233773 4.857108 5.688928 5.924603 33 H 3.247296 3.775270 6.101368 4.631250 3.889945 34 H 2.645779 4.497510 5.139778 5.981698 4.132600 35 H 6.304798 4.871533 5.719359 4.864116 6.452122 36 H 5.961837 5.803186 4.322951 6.375271 6.415485 37 H 6.876180 4.697765 5.948906 5.370402 7.496877 38 H 3.671118 5.579691 5.075997 5.536524 3.129239 39 H 4.554456 7.206526 3.375028 7.309971 4.103384 40 H 4.637615 8.530738 2.164087 9.965436 5.932720 41 H 5.520013 9.390062 2.146722 9.746109 5.204136 42 H 1.080769 6.922512 4.803399 8.247765 3.149717 43 H 7.584387 1.081201 9.807966 2.945854 8.443409 44 H 3.135163 8.478637 5.778290 8.578871 1.081215 45 H 9.135372 2.738636 11.322593 2.164555 9.573056 46 H 7.325135 4.028998 8.748648 2.148144 7.001307 47 H 10.886284 5.076643 13.148503 3.409853 10.947113 48 H 9.441352 5.892843 11.027369 3.411068 8.806507 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810333 6.134393 8.076454 7.512754 8.386288 33 H 5.731794 4.911100 6.825704 6.150347 7.008216 34 H 7.024735 6.428079 8.244555 7.740945 8.563122 35 H 6.187780 4.660790 7.125646 5.841425 6.979748 36 H 7.661134 6.340325 8.715503 7.574356 8.680340 37 H 6.510399 5.573779 7.606920 6.818045 7.743776 38 H 6.874853 5.163836 7.721989 6.239847 7.448456 39 H 8.704058 6.881573 9.575421 7.946321 9.241484 40 H 11.149971 10.190630 12.375471 11.514700 12.545637 41 H 11.133062 9.363933 12.047892 10.426387 11.729319 42 H 9.279293 8.531121 10.408257 9.744926 10.622507 43 H 2.927579 4.311147 4.259460 5.312243 5.292636 44 H 9.750854 8.196801 10.477772 9.042783 10.155924 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323085 3.301016 0.000000 34 H 9.926069 2.578043 1.778475 0.000000 35 H 8.219005 3.061664 4.289495 4.727678 0.000000 36 H 9.955248 2.501203 4.743094 4.520060 1.775665 37 H 9.049639 2.483880 4.905981 4.855764 1.774301 38 H 8.613642 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310305 4.507691 4.621308 3.490963 40 H 13.895283 4.521078 6.125993 4.662535 6.452674 41 H 12.859433 5.808502 6.569963 6.159498 5.525940 42 H 11.905674 4.726893 3.641063 2.544243 6.711923 43 H 6.626662 5.172336 4.590748 5.263000 5.934251 44 H 11.147459 6.857701 4.779904 5.184215 7.047454 45 H 4.583085 6.842666 5.943464 7.047644 6.647623 46 H 4.597652 5.563015 4.412922 5.915831 3.817451 47 H 2.673696 8.957247 7.720616 9.090493 8.141767 48 H 2.673387 8.041578 6.637008 8.267108 6.066368 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983407 4.821882 0.000000 39 H 3.133835 4.672218 2.394668 0.000000 40 H 4.961196 6.180780 6.006826 4.954205 0.000000 41 H 4.505164 6.274353 4.731615 2.501101 4.303187 42 H 6.195795 7.016083 4.496713 5.224887 4.234242 43 H 6.849199 5.674910 6.556667 8.261227 9.376037 44 H 7.091667 8.242645 3.647986 4.460054 6.724187 45 H 7.970150 6.712369 7.409563 9.223224 11.207135 46 H 5.513645 4.974383 4.242897 5.854038 9.416264 47 H 9.700415 8.515553 8.757523 10.637815 13.290358 48 H 7.821848 7.237609 6.324768 7.910422 11.839949 41 42 43 44 45 41 H 0.000000 42 H 5.989793 0.000000 43 H 10.432955 7.587129 0.000000 44 H 5.409289 4.166864 9.274828 0.000000 45 H 11.589693 9.337786 2.281253 10.236693 0.000000 46 H 8.334648 7.935707 4.777578 7.401036 4.298872 47 H 13.105049 11.246537 4.716190 11.429259 2.459456 48 H 10.351874 10.136332 6.332084 8.995939 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1767595228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1225006340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1386 814. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001246 -0.000001736 -0.000001461 2 9 0.000000839 -0.000001200 0.000001026 3 9 -0.000000670 0.000000884 0.000002693 4 8 -0.000000578 0.000000774 0.000000531 5 7 0.000000344 -0.000000574 0.000002351 6 7 0.000000146 -0.000000154 -0.000001418 7 7 -0.000000177 0.000000189 0.000002649 8 7 0.000000279 -0.000000433 0.000004056 9 7 -0.000000765 0.000001250 -0.000003418 10 6 -0.000000001 0.000000008 0.000000631 11 6 0.000000167 -0.000000186 -0.000000582 12 6 0.000000497 -0.000000724 0.000001188 13 6 -0.000000191 0.000000274 0.000001112 14 6 -0.000000366 0.000000552 -0.000001275 15 6 0.000000434 -0.000000627 -0.000001075 16 6 0.000000229 -0.000000374 0.000001373 17 6 -0.000000838 0.000001109 0.000001487 18 6 0.000000502 -0.000000705 -0.000001861 19 6 0.000000092 -0.000000173 0.000001863 20 6 -0.000000983 0.000001330 0.000002020 21 6 0.000000632 -0.000000915 0.000003151 22 6 0.000001158 -0.000001572 -0.000001873 23 6 -0.000000523 0.000000697 0.000002149 24 6 0.000000272 -0.000000292 -0.000002199 25 6 -0.000000250 0.000000198 0.000003733 26 6 0.000000627 -0.000000769 -0.000002802 27 6 -0.000000376 0.000000598 -0.000001930 28 6 0.000000328 -0.000000351 -0.000003196 29 6 -0.000000554 0.000000976 -0.000002158 30 6 -0.000000233 0.000000528 -0.000002861 31 6 -0.000000812 0.000000820 -0.000003029 32 1 0.000000531 -0.000000734 -0.000000579 33 1 0.000000553 -0.000000803 0.000000883 34 1 0.000000941 -0.000001356 0.000001102 35 1 -0.000000743 0.000001067 -0.000001309 36 1 -0.000000586 0.000000839 -0.000000892 37 1 -0.000000221 0.000000354 -0.000002077 38 1 -0.000000593 0.000000814 0.000001300 39 1 -0.000001161 0.000001606 0.000001343 40 1 0.000000452 -0.000000680 0.000001998 41 1 -0.000001463 0.000001997 0.000002280 42 1 0.000001020 -0.000001515 0.000003103 43 1 0.000001549 -0.000002104 -0.000002219 44 1 -0.000000575 0.000000714 0.000004225 45 1 0.000001061 -0.000001449 -0.000003042 46 1 -0.000000655 0.000000945 -0.000001434 47 1 0.000000565 -0.000000750 -0.000003591 48 1 -0.000001152 0.000001651 -0.000001967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004225 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000025 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 92 DE= 2.23D-11 DEPred=-4.66D-12 R=-4.78D+00 Trust test=-4.78D+00 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00129 0.00251 0.00329 0.00366 0.00634 Eigenvalues --- 0.00675 0.01014 0.01228 0.01484 0.01541 Eigenvalues --- 0.01823 0.01906 0.01921 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02205 0.02222 0.02230 Eigenvalues --- 0.02245 0.02256 0.02270 0.02276 0.02438 Eigenvalues --- 0.02484 0.02511 0.02775 0.03280 0.04061 Eigenvalues --- 0.04906 0.05129 0.05434 0.05621 0.05662 Eigenvalues --- 0.05682 0.05961 0.06285 0.06700 0.06978 Eigenvalues --- 0.07880 0.08505 0.08816 0.09208 0.12544 Eigenvalues --- 0.14021 0.14815 0.15596 0.15969 0.15996 Eigenvalues --- 0.16000 0.16005 0.16007 0.16012 0.16030 Eigenvalues --- 0.16067 0.16108 0.16206 0.16336 0.17302 Eigenvalues --- 0.17947 0.20346 0.20962 0.21913 0.22019 Eigenvalues --- 0.22529 0.22770 0.23141 0.23959 0.24233 Eigenvalues --- 0.24512 0.24751 0.24979 0.25008 0.25268 Eigenvalues --- 0.25457 0.25847 0.26176 0.26473 0.27608 Eigenvalues --- 0.28128 0.28719 0.30848 0.32079 0.32200 Eigenvalues --- 0.33086 0.33721 0.34283 0.34451 0.34453 Eigenvalues --- 0.34576 0.34743 0.34894 0.35257 0.35341 Eigenvalues --- 0.35368 0.35391 0.35469 0.35549 0.35573 Eigenvalues --- 0.35731 0.35940 0.35979 0.36211 0.36401 Eigenvalues --- 0.37854 0.41028 0.42068 0.42353 0.42841 Eigenvalues --- 0.43457 0.44644 0.45147 0.45764 0.45985 Eigenvalues --- 0.46571 0.46639 0.47225 0.47453 0.47774 Eigenvalues --- 0.48959 0.49439 0.49737 0.50186 0.52399 Eigenvalues --- 0.53374 0.53976 0.55525 0.56548 0.61225 Eigenvalues --- 0.63341 0.67086 1.26334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.32431543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29391137D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 -0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00001 -0.00001 3.12621 D5 -2.85312 -0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76854 D7 1.34125 0.00000 0.00000 0.00000 0.00000 1.34126 D8 3.00616 0.00000 0.00000 0.00000 0.00000 3.00616 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01163 0.00000 0.00000 0.00000 0.00000 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D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12118 0.00000 0.00000 0.00001 0.00001 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.221065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632923 2.627160 2 9 0 -3.562641 -1.018299 1.751374 3 9 0 -6.953619 -0.906254 -1.480880 4 8 0 -0.769910 0.275701 -1.203496 5 7 0 -2.138933 1.986192 0.764070 6 7 0 1.556362 -1.068370 0.257617 7 7 0 -1.855374 2.696714 -0.349265 8 7 0 -3.726542 3.486161 0.631540 9 7 0 8.613717 0.927780 -1.745952 10 6 0 -1.497854 -0.216114 -0.101703 11 6 0 -0.873061 -1.582481 0.305146 12 6 0 -1.381963 0.793745 1.068173 13 6 0 -2.971753 -0.418652 -0.466330 14 6 0 -0.802274 -2.536195 -0.888771 15 6 0 0.489347 -1.405877 0.914314 16 6 0 -3.934341 -0.803529 0.467703 17 6 0 -3.417784 -0.208117 -1.772174 18 6 0 2.655956 -0.964152 1.077937 19 6 0 -5.274488 -0.974047 0.158768 20 6 0 -4.752335 -0.368046 -2.134220 21 6 0 -3.261073 2.458892 1.325331 22 6 0 2.411909 -1.233586 2.402324 23 6 0 -5.660342 -0.748620 -1.156066 24 6 0 3.943099 -0.572113 0.491572 25 6 0 -2.836251 3.584666 -0.383325 26 6 0 5.139615 -0.645057 1.221750 27 6 0 3.982971 -0.109267 -0.832940 28 6 0 6.342532 -0.258840 0.652479 29 6 0 5.180503 0.278110 -1.414062 30 6 0 6.367932 0.206281 -0.671325 31 6 0 7.605667 0.603756 -1.263606 32 1 0 -1.531023 -2.008844 1.069248 33 1 0 -0.331472 1.063782 1.198726 34 1 0 -1.765587 0.383498 2.000911 35 1 0 -0.133811 -2.135211 -1.652079 36 1 0 -1.794024 -2.674823 -1.327275 37 1 0 -0.424459 -3.511213 -0.570283 38 1 0 -0.985477 1.225346 -1.277961 39 1 0 -2.686378 0.083312 -2.517774 40 1 0 -5.988713 -1.269649 0.918537 41 1 0 -5.088777 -0.202660 -3.151975 42 1 0 -3.687185 2.036027 2.224038 43 1 0 3.095208 -1.209226 3.239882 44 1 0 -2.900711 4.328099 -1.165744 45 1 0 5.137247 -1.017475 2.241132 46 1 0 3.057522 -0.055929 -1.396240 47 1 0 7.264161 -0.319602 1.222240 48 1 0 5.204163 0.637925 -2.437747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454871 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545660 4.266737 6.301763 0.000000 5 N 4.998357 3.468239 6.048740 2.944710 0.000000 6 N 2.562172 5.332730 8.687257 3.058255 4.821001 7 N 5.869809 4.596604 6.344607 2.787337 1.350837 8 N 7.094580 4.644464 5.845481 4.734562 2.188144 9 N 9.345230 12.817262 15.677241 9.421885 11.092336 10 C 3.815789 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395722 3.814246 12 C 3.593750 2.916440 6.358539 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826791 14 C 3.952736 4.110231 6.391114 2.829640 4.997052 15 C 1.749184 4.155658 7.834815 2.983044 4.293782 16 C 5.235002 1.353551 3.594936 3.737816 3.330746 17 C 6.233253 3.618393 3.615851 2.751129 3.589287 18 C 2.536736 6.255189 9.944588 4.298689 5.638617 19 C 6.554717 2.338541 2.347876 4.869175 4.354436 20 C 7.394373 4.115342 2.358425 4.140093 4.557674 21 C 5.884006 3.516151 5.730089 4.167395 1.340768 22 C 1.712529 6.013761 10.143940 5.040223 5.810422 23 C 7.505943 3.595314 1.342728 4.996780 4.854528 24 C 3.975736 7.623799 11.078839 5.079812 6.603809 25 C 7.016588 5.125609 6.190776 3.986439 2.087555 26 C 4.702765 8.726344 12.394303 6.453844 7.753077 27 C 4.966842 8.027533 10.984718 4.782822 6.664765 28 C 6.077139 9.994838 13.481765 7.370021 8.774273 29 C 6.285549 9.388463 12.191969 5.954138 7.825340 30 C 6.759510 10.294919 13.392417 7.157989 8.808814 31 C 8.184058 11.681279 14.638994 8.382214 10.048872 32 H 2.797430 2.360921 6.092898 3.311163 4.052530 33 H 3.241599 3.883418 7.410409 2.565925 2.075255 34 H 3.293329 2.292751 6.379813 3.357263 2.058590 35 H 4.400724 4.958614 6.931769 2.533445 5.181144 36 H 4.822401 3.917928 5.456450 3.125656 5.120327 37 H 3.893445 4.631727 7.088366 3.854999 5.911124 38 H 5.145170 4.566463 6.340632 0.976647 2.465611 39 H 6.426975 4.495221 4.501526 2.331779 3.832904 40 H 6.972897 2.577328 2.611571 5.841835 5.044321 41 H 8.347080 5.199730 2.601008 4.762144 5.369177 42 H 5.780788 3.093191 5.749176 4.832932 2.128633 43 H 2.449401 6.824885 11.106588 6.073529 6.613363 44 H 7.958277 6.126312 6.627506 4.578610 3.128740 45 H 4.435313 8.713663 12.651276 6.959330 8.009153 46 H 4.893345 7.393253 10.047545 3.846604 5.986681 47 H 6.780769 10.862219 14.484347 8.413375 9.692512 48 H 7.109451 9.856402 12.292751 6.110984 8.123454 6 7 8 9 10 6 N 0.000000 7 N 5.117041 0.000000 8 N 6.985174 2.255322 0.000000 9 N 7.602970 10.708955 12.824967 0.000000 10 C 3.191189 2.945110 4.383096 10.308051 0.000000 11 C 2.483681 4.438998 5.825806 10.025337 1.556551 12 C 3.571866 2.419615 3.596777 10.385128 1.549792 13 C 4.631421 3.311421 4.125843 11.733432 1.531781 14 C 3.005310 5.365019 6.865236 10.069498 2.546780 15 C 1.297568 4.891380 6.464187 8.861623 2.529189 16 C 5.501100 4.152257 4.297843 12.858906 2.570165 17 C 5.440792 3.592191 4.418241 12.085030 2.544930 18 C 1.375824 5.982553 7.793641 6.859204 4.382379 19 C 6.832217 5.042115 4.744797 14.146630 3.860735 20 C 6.783141 4.579433 4.853513 13.434332 3.840033 21 C 6.065417 2.199277 1.324118 12.360734 3.507282 22 C 2.314956 6.420919 7.943064 7.768019 4.753067 23 C 7.360812 5.196059 4.986830 14.384263 4.326840 24 C 2.448983 6.709286 8.678282 5.391740 5.484768 25 C 6.430910 1.323533 1.353615 11.832902 4.039374 26 C 3.734762 7.909829 9.799187 4.832231 6.781705 27 C 2.828007 6.495671 8.631825 4.832480 5.530422 28 C 4.870182 8.771798 10.742985 3.509818 7.876691 29 C 4.212115 7.515784 9.685636 3.509869 6.824002 30 C 5.063485 8.598182 10.693619 2.592090 7.897689 31 C 6.457880 9.732820 11.845624 1.163535 9.213919 32 H 3.327939 4.925409 5.933546 10.929998 2.141520 33 H 2.999279 2.717539 4.209053 9.418388 2.165571 34 H 4.022728 3.298841 3.917530 11.048311 2.202771 35 H 2.764376 5.292315 7.051415 9.268763 2.819080 36 H 4.039514 5.460191 6.747541 11.021575 2.763150 37 H 3.252162 6.374538 7.830158 10.137824 3.497060 38 H 3.752343 1.945282 4.033722 9.615201 1.929746 39 H 5.199040 3.496123 4.751789 11.357861 2.709178 40 H 7.576641 5.867184 5.274231 15.005304 4.724260 41 H 7.518820 5.168796 5.456928 13.820750 4.711589 42 H 6.403037 3.227062 2.154179 12.973097 3.908245 43 H 3.358837 7.255798 8.682533 7.738170 5.766167 44 H 7.142362 2.102567 2.149672 12.020019 4.873404 45 H 4.093856 8.330792 10.071757 5.636195 7.082064 46 H 2.452297 5.727980 7.917186 5.653431 4.738453 47 H 5.836962 9.733124 11.645958 3.491049 8.862079 48 H 4.845914 7.644438 9.863593 3.491083 7.148672 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905659 3.060896 0.000000 15 C 1.502808 2.892025 3.854867 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827793 4.486792 17 C 3.560863 3.635363 1.395886 3.611265 4.890554 18 C 3.665174 4.403985 5.861180 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851633 5.829161 20 C 4.740688 4.792128 2.440265 4.674932 6.151901 21 C 4.803757 2.523866 3.402060 5.991564 5.401021 22 C 3.912916 4.503720 6.154437 4.781116 2.437232 23 C 5.074300 5.062672 2.795197 5.183405 6.522049 24 C 4.924530 5.527597 6.982571 5.318039 3.578027 25 C 5.570235 3.465695 4.006470 6.469736 6.135877 26 C 6.153959 6.680174 8.288255 6.583066 4.722114 27 C 5.200640 5.763001 6.971249 5.365788 4.115763 28 C 7.344212 7.806956 9.382599 7.655721 5.970262 29 C 6.562250 7.035150 8.236683 6.632486 5.501281 30 C 7.522311 7.964411 9.362814 7.679865 6.298498 31 C 8.895474 9.287130 10.656584 8.982944 7.708695 32 H 1.094783 2.806550 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187976 2.617986 34 H 2.745414 1.088793 2.861041 4.219342 3.076895 35 H 2.163962 4.187653 3.522285 1.090995 2.739823 36 H 2.169374 4.235438 2.686742 1.093193 3.442199 37 H 2.165093 4.704680 4.007924 1.093087 2.733406 38 H 3.225330 2.418228 2.703103 3.786056 3.728875 39 H 3.745913 3.881396 2.131157 3.614598 4.907356 40 H 5.161783 5.049963 3.426966 5.636457 6.479493 41 H 5.623864 5.704642 3.426534 5.379738 7.006990 42 H 4.969411 2.862401 3.711518 6.238390 5.568258 43 H 4.949662 5.364072 7.153253 5.830694 3.498206 44 H 6.419489 4.448443 4.798528 7.183223 6.978368 45 H 6.339644 6.867056 8.569995 6.883366 4.849152 46 H 4.546929 5.148234 6.111339 4.615981 3.708982 47 H 8.285549 8.718873 10.374730 8.627691 6.868255 48 H 7.027540 7.462762 8.476346 6.967902 6.135384 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620438 6.751669 0.000000 19 C 1.385825 2.786133 7.983540 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439797 4.090480 6.840298 4.147262 4.709982 22 C 6.648503 7.243157 1.373373 8.011342 8.523836 23 C 2.370383 2.387635 8.613827 1.388700 1.387839 24 C 7.880875 7.709710 1.467739 9.232347 9.085538 25 C 4.602858 4.080721 7.279517 5.198146 4.728736 26 C 9.106612 9.076540 2.508200 10.473381 10.449400 27 C 8.053416 7.460771 2.478558 9.350502 8.835490 28 C 10.292956 10.057101 3.777476 11.649482 11.440004 29 C 9.369705 8.619466 3.758539 10.646527 9.979851 30 C 10.414122 9.856157 4.267154 11.731504 11.230773 31 C 11.753709 11.065001 5.695683 13.054157 12.426689 32 H 2.755101 3.856963 4.315350 3.989149 4.830246 33 H 4.123337 4.468702 3.612732 5.446804 5.718627 34 H 2.909167 4.161242 4.713606 4.189130 5.156044 35 H 4.550921 3.809539 4.075189 5.572614 4.968510 36 H 3.362238 2.986498 5.339828 4.149047 3.837184 37 H 4.552828 4.616815 4.323552 5.521912 5.572783 38 H 3.982395 2.866213 4.858414 5.029626 4.178672 39 H 3.355141 1.084345 6.524328 3.870426 2.149189 40 H 2.154289 3.869942 8.651533 1.083857 3.414797 41 H 3.846535 2.167049 8.857365 3.404489 1.084607 42 H 3.347966 4.591129 7.109857 3.980630 5.090041 43 H 7.567306 8.279008 2.219687 8.921905 9.548428 44 H 5.483625 4.605690 7.994909 5.958347 5.140062 45 H 9.245785 9.484210 2.740926 10.618021 10.833711 46 H 7.274568 6.487995 2.666023 8.525455 7.850854 47 H 11.234321 11.094273 4.655301 12.600675 12.476552 48 H 9.696994 8.688886 4.628180 10.915240 10.011791 21 22 23 24 25 21 C 0.000000 22 C 6.853979 0.000000 23 C 4.711894 8.835075 0.000000 24 C 7.860168 2.536349 9.745355 0.000000 25 C 2.089820 7.649744 5.229721 8.000241 0.000000 26 C 8.956383 3.029935 11.059105 1.403614 9.169584 27 C 7.983092 3.768191 9.669885 1.403619 7.768468 28 C 10.003401 4.411563 12.148238 2.425141 10.004773 29 C 9.138944 4.951277 10.892413 2.426002 8.732931 30 C 10.088540 5.212548 12.075851 2.799651 9.808844 31 C 11.323876 6.617401 13.335197 4.228206 10.894695 32 H 4.797845 4.233772 4.857104 5.688929 5.924605 33 H 3.247295 3.775273 6.101368 4.631218 3.889944 34 H 2.645780 4.497506 5.139777 5.981671 4.132600 35 H 6.304801 4.871529 5.719371 4.864125 6.452124 36 H 5.961844 5.803184 4.322960 6.375279 6.415488 37 H 6.876183 4.697761 5.948910 5.370420 7.496879 38 H 3.671117 5.579701 5.075998 5.536512 3.129238 39 H 4.554461 7.206533 3.375028 7.309974 4.103391 40 H 4.637620 8.530731 2.164087 9.965427 5.932726 41 H 5.520021 9.390065 2.146722 9.746113 5.204145 42 H 1.080769 6.922507 4.803405 8.247731 3.149717 43 H 7.584386 1.081201 9.807964 2.945852 8.443414 44 H 3.135163 8.478642 5.778298 8.578841 1.081215 45 H 9.135404 2.738642 11.322595 2.164555 9.573096 46 H 7.325021 4.028992 8.748637 2.148145 7.001178 47 H 10.886286 5.076645 13.148505 3.409852 10.947122 48 H 9.441234 5.892837 11.027360 3.411068 8.806372 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810329 6.134398 8.076452 7.512760 8.386290 33 H 5.731793 4.911021 6.825690 6.150269 7.008168 34 H 7.024730 6.428021 8.244541 7.740886 8.563083 35 H 6.187769 4.660830 7.125642 5.841465 6.979766 36 H 7.661125 6.340357 8.715501 7.574390 8.680356 37 H 6.510388 5.573838 7.606921 6.818103 7.743807 38 H 6.874861 5.163789 7.721989 6.239799 7.448431 39 H 8.704065 6.881568 9.575427 7.946317 9.241485 40 H 11.149966 10.190615 12.375464 11.514685 12.545625 41 H 11.133068 9.363934 12.047898 10.426389 11.729324 42 H 9.279289 8.531044 10.408239 9.744842 10.622452 43 H 2.927583 4.311138 4.259460 5.312233 5.292630 44 H 9.750859 8.196710 10.477761 9.042682 10.155864 45 H 1.085283 3.406921 2.133555 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323033 3.301017 0.000000 34 H 9.926026 2.578045 1.778475 0.000000 35 H 8.219025 3.061664 4.289489 4.727676 0.000000 36 H 9.955267 2.501204 4.743091 4.520062 1.775665 37 H 9.049674 2.483879 4.905978 4.855763 1.774301 38 H 8.613613 4.033235 2.566671 3.473943 3.486924 39 H 10.381233 4.310300 4.507692 4.621308 3.490970 40 H 13.895271 4.521076 6.125992 4.662534 6.452684 41 H 12.859438 5.808497 6.569964 6.159498 5.525950 42 H 11.905611 4.726897 3.641063 2.544244 6.711928 43 H 6.626655 5.172335 4.590753 5.262997 5.934248 44 H 11.147389 6.857702 4.779903 5.184215 7.047456 45 H 4.583086 6.842656 5.943495 7.047663 6.647592 46 H 4.597651 5.563025 4.412809 5.915751 3.817522 47 H 2.673696 8.957243 7.720618 9.090491 8.141753 48 H 2.673387 8.041587 6.636908 8.267033 6.066426 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133830 4.672217 2.394670 0.000000 40 H 4.961209 6.180786 6.006827 4.954205 0.000000 41 H 4.505165 6.274355 4.731617 2.501101 4.303187 42 H 6.195804 7.016088 4.496713 5.224892 4.234248 43 H 6.849197 5.674905 6.556678 8.261235 9.376028 44 H 7.091669 8.242647 3.647985 4.460061 6.724193 45 H 7.970123 6.712328 7.409589 9.223234 11.207133 46 H 5.513698 4.974473 4.242817 5.854026 9.416245 47 H 9.700404 8.515539 8.757534 10.637824 13.290354 48 H 7.821897 7.237690 6.324698 7.910413 11.839930 41 42 43 44 45 41 H 0.000000 42 H 5.989799 0.000000 43 H 10.432958 7.587125 0.000000 44 H 5.409300 4.166864 9.274834 0.000000 45 H 11.589698 9.337815 2.281271 10.236735 0.000000 46 H 8.334646 7.935602 4.777567 7.400904 4.298872 47 H 13.105057 11.246537 4.716194 11.429270 2.459457 48 H 10.351875 10.136222 6.332072 8.995796 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1774235762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1231646928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2117 1087. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2812 2471. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001260 -0.000001731 -0.000001314 2 9 0.000000852 -0.000001214 0.000001070 3 9 -0.000000543 0.000000897 0.000002722 4 8 -0.000000518 0.000000724 0.000000721 5 7 0.000000494 -0.000000601 0.000002306 6 7 0.000000098 -0.000000176 -0.000001389 7 7 -0.000000190 0.000000206 0.000002676 8 7 0.000000256 -0.000000595 0.000004122 9 7 -0.000000793 0.000001234 -0.000003418 10 6 -0.000000000 0.000000126 0.000000454 11 6 0.000000149 -0.000000290 -0.000000631 12 6 0.000000469 -0.000000691 0.000001231 13 6 -0.000000218 0.000000233 0.000001199 14 6 -0.000000385 0.000000567 -0.000001312 15 6 0.000000483 -0.000000593 -0.000001174 16 6 0.000000162 -0.000000355 0.000001248 17 6 -0.000000842 0.000001115 0.000001459 18 6 0.000000502 -0.000000701 -0.000001848 19 6 0.000000242 -0.000000182 0.000001982 20 6 -0.000000908 0.000001360 0.000002015 21 6 0.000000433 -0.000000769 0.000003136 22 6 0.000001163 -0.000001557 -0.000001954 23 6 -0.000000755 0.000000661 0.000002079 24 6 0.000000266 -0.000000302 -0.000002144 25 6 -0.000000196 0.000000243 0.000003716 26 6 0.000000585 -0.000000744 -0.000002747 27 6 -0.000000357 0.000000576 -0.000002051 28 6 0.000000316 -0.000000409 -0.000002991 29 6 -0.000000759 0.000000948 -0.000002235 30 6 -0.000000283 0.000000525 -0.000002882 31 6 -0.000000583 0.000000881 -0.000003097 32 1 0.000000556 -0.000000748 -0.000000596 33 1 0.000000560 -0.000000823 0.000000882 34 1 0.000000954 -0.000001333 0.000001104 35 1 -0.000000739 0.000001064 -0.000001313 36 1 -0.000000568 0.000000849 -0.000000868 37 1 -0.000000226 0.000000372 -0.000002068 38 1 -0.000000637 0.000000808 0.000001273 39 1 -0.000001176 0.000001612 0.000001341 40 1 0.000000422 -0.000000688 0.000001983 41 1 -0.000001477 0.000002004 0.000002263 42 1 0.000001065 -0.000001520 0.000003083 43 1 0.000001519 -0.000002135 -0.000002201 44 1 -0.000000575 0.000000714 0.000004232 45 1 0.000001085 -0.000001392 -0.000003074 46 1 -0.000000626 0.000000920 -0.000001413 47 1 0.000000597 -0.000000730 -0.000003571 48 1 -0.000001135 0.000001637 -0.000002008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004232 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000034 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 93 DE= -1.05D-11 DEPred=-1.22D-11 R= 8.57D-01 Trust test= 8.57D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00115 0.00217 0.00350 0.00368 0.00645 Eigenvalues --- 0.00673 0.01022 0.01261 0.01478 0.01541 Eigenvalues --- 0.01823 0.01911 0.01921 0.02050 0.02063 Eigenvalues --- 0.02124 0.02130 0.02164 0.02171 0.02179 Eigenvalues --- 0.02184 0.02197 0.02205 0.02222 0.02231 Eigenvalues --- 0.02245 0.02256 0.02270 0.02279 0.02441 Eigenvalues --- 0.02485 0.02511 0.02774 0.03272 0.04069 Eigenvalues --- 0.04904 0.05155 0.05450 0.05626 0.05663 Eigenvalues --- 0.05682 0.05961 0.06285 0.06706 0.06969 Eigenvalues --- 0.07882 0.08530 0.08826 0.09218 0.12611 Eigenvalues --- 0.14416 0.14856 0.15651 0.15974 0.15999 Eigenvalues --- 0.16000 0.16006 0.16007 0.16012 0.16030 Eigenvalues --- 0.16071 0.16113 0.16229 0.16338 0.17303 Eigenvalues --- 0.17956 0.20342 0.21020 0.21920 0.22060 Eigenvalues --- 0.22565 0.22783 0.23206 0.23988 0.24249 Eigenvalues --- 0.24545 0.24754 0.24984 0.25007 0.25263 Eigenvalues --- 0.25476 0.25870 0.26183 0.26508 0.27621 Eigenvalues --- 0.28119 0.28726 0.30851 0.32093 0.32366 Eigenvalues --- 0.33112 0.33750 0.34294 0.34453 0.34469 Eigenvalues --- 0.34576 0.34745 0.34888 0.35305 0.35341 Eigenvalues --- 0.35373 0.35406 0.35471 0.35550 0.35608 Eigenvalues --- 0.35728 0.35944 0.35993 0.36210 0.36434 Eigenvalues --- 0.37901 0.41248 0.42326 0.42353 0.42759 Eigenvalues --- 0.43467 0.44702 0.45165 0.45811 0.46113 Eigenvalues --- 0.46577 0.46853 0.47309 0.47470 0.47812 Eigenvalues --- 0.49288 0.49519 0.49833 0.50253 0.52432 Eigenvalues --- 0.53441 0.54013 0.55731 0.56645 0.61324 Eigenvalues --- 0.63363 0.67261 1.26423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.65175827D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40694 0.59306 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 0.00000 3.30548 R2 3.23621 0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 -0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 0.00000 -0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.776616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632910 2.627160 2 9 0 -3.562644 -1.018310 1.751367 3 9 0 -6.953613 -0.906258 -1.480896 4 8 0 -0.769908 0.275718 -1.203485 5 7 0 -2.138945 1.986191 0.764086 6 7 0 1.556366 -1.068366 0.257616 7 7 0 -1.855387 2.696721 -0.349243 8 7 0 -3.726564 3.486151 0.631560 9 7 0 8.613727 0.927746 -1.745966 10 6 0 -1.497855 -0.216106 -0.101698 11 6 0 -0.873058 -1.582475 0.305143 12 6 0 -1.381971 0.793746 1.068185 13 6 0 -2.971752 -0.418647 -0.466331 14 6 0 -0.802269 -2.536182 -0.888780 15 6 0 0.489349 -1.405870 0.914313 16 6 0 -3.934342 -0.803533 0.467696 17 6 0 -3.417779 -0.208106 -1.772175 18 6 0 2.655958 -0.964147 1.077936 19 6 0 -5.274487 -0.974054 0.158756 20 6 0 -4.752329 -0.368037 -2.134226 21 6 0 -3.261091 2.458882 1.325347 22 6 0 2.411910 -1.233576 2.402323 23 6 0 -5.660337 -0.748620 -1.156077 24 6 0 3.943103 -0.572113 0.491569 25 6 0 -2.836270 3.584667 -0.383302 26 6 0 5.139614 -0.645020 1.221761 27 6 0 3.982983 -0.109312 -0.832958 28 6 0 6.342532 -0.258811 0.652487 29 6 0 5.180516 0.278056 -1.414083 30 6 0 6.367940 0.206264 -0.671334 31 6 0 7.605676 0.603730 -1.263617 32 1 0 -1.531019 -2.008843 1.069242 33 1 0 -0.331481 1.063786 1.198742 34 1 0 -1.765595 0.383492 2.000919 35 1 0 -0.133807 -2.135191 -1.652085 36 1 0 -1.794018 -2.674810 -1.327284 37 1 0 -0.424450 -3.511200 -0.570296 38 1 0 -0.985481 1.225362 -1.277946 39 1 0 -2.686373 0.083330 -2.517772 40 1 0 -5.988713 -1.269664 0.918521 41 1 0 -5.088768 -0.202646 -3.151982 42 1 0 -3.687202 2.036009 2.224050 43 1 0 3.095208 -1.209217 3.239882 44 1 0 -2.900732 4.328105 -1.165716 45 1 0 5.137241 -1.017400 2.241156 46 1 0 3.057538 -0.056002 -1.396267 47 1 0 7.264157 -0.319544 1.222258 48 1 0 5.204181 0.637836 -2.437781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545652 4.266736 6.301764 0.000000 5 N 4.998348 3.468238 6.048738 2.944710 0.000000 6 N 2.562172 5.332735 8.687257 3.058256 4.821012 7 N 5.869800 4.596602 6.344604 2.787337 1.350837 8 N 7.094572 4.644460 5.845474 4.734562 2.188144 9 N 9.345231 12.817273 15.677242 9.421891 11.092368 10 C 3.815785 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395721 3.814246 12 C 3.593742 2.916440 6.358539 2.409037 1.444788 13 C 4.998381 2.372116 4.137913 2.423562 2.826790 14 C 3.952741 4.110229 6.391110 2.829641 4.997052 15 C 1.749184 4.155661 7.834815 2.983041 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233251 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255195 9.944588 4.298687 5.638625 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557673 21 C 5.883998 3.516147 5.730086 4.167395 1.340768 22 C 1.712529 6.013766 10.143941 5.040217 5.810422 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623807 11.078840 5.079814 6.603825 25 C 7.016579 5.125606 6.190770 3.986439 2.087555 26 C 4.702765 8.726347 12.394303 6.453838 7.753074 27 C 4.966844 8.027547 10.984720 4.782835 6.664810 28 C 6.077139 9.994843 13.481765 7.370018 8.774277 29 C 6.285551 9.388477 12.191971 5.954150 7.825386 30 C 6.759511 10.294929 13.392418 7.157994 8.808840 31 C 8.184059 11.681289 14.638995 8.382220 10.048901 32 H 2.797432 2.360922 6.092900 3.311163 4.052530 33 H 3.241589 3.883418 7.410409 2.565924 2.075255 34 H 3.293322 2.292752 6.379814 3.357263 2.058590 35 H 4.400728 4.958613 6.931763 2.533446 5.181144 36 H 4.822404 3.917924 5.456445 3.125659 5.120326 37 H 3.893453 4.631726 7.088363 3.855000 5.911124 38 H 5.145162 4.566462 6.340630 0.976646 2.465612 39 H 6.426971 4.495221 4.501525 2.331780 3.832904 40 H 6.972900 2.577328 2.611570 5.841835 5.044319 41 H 8.347079 5.199730 2.601008 4.762145 5.369176 42 H 5.780780 3.093187 5.749174 4.832932 2.128633 43 H 2.449400 6.824890 11.106590 6.073522 6.613362 44 H 7.958268 6.126309 6.627498 4.578610 3.128740 45 H 4.435313 8.713661 12.651276 6.959319 8.009131 46 H 4.893347 7.393271 10.047549 3.846628 5.986746 47 H 6.780769 10.862221 14.484345 8.413369 9.692506 48 H 7.109453 9.856420 12.292754 6.111003 8.123516 6 7 8 9 10 6 N 0.000000 7 N 5.117052 0.000000 8 N 6.985185 2.255322 0.000000 9 N 7.602970 10.708990 12.825009 0.000000 10 C 3.191194 2.945110 4.383095 10.308060 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556551 12 C 3.571877 2.419616 3.596777 10.385152 1.549792 13 C 4.631423 3.311419 4.125839 11.733438 1.531781 14 C 3.005305 5.365019 6.865233 10.069485 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501103 4.152255 4.297838 12.858913 2.570165 17 C 5.440792 3.592189 4.418238 12.085032 2.544930 18 C 1.375824 5.982561 7.793651 6.859204 4.382381 19 C 6.832219 5.042112 4.744790 14.146636 3.860735 20 C 6.783141 4.579430 4.853507 13.434331 3.840033 21 C 6.065428 2.199277 1.324117 12.360770 3.507281 22 C 2.314956 6.420917 7.943065 7.768021 4.753065 23 C 7.360813 5.196056 4.986824 14.384265 4.326840 24 C 2.448983 6.709302 8.678300 5.391741 5.484773 25 C 6.430921 1.323533 1.353615 11.832942 4.039373 26 C 3.734764 7.909825 9.799185 4.832231 6.781703 27 C 2.828004 6.495719 8.631876 4.832480 5.530437 28 C 4.870184 8.771802 10.742992 3.509818 7.876692 29 C 4.212113 7.515834 9.685691 3.509869 6.824016 30 C 5.063484 8.598211 10.693652 2.592090 7.897696 31 C 6.457879 9.732852 11.845662 1.163535 9.213927 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999293 2.717540 4.209053 9.418416 2.165571 34 H 4.022738 3.298841 3.917529 11.048334 2.202771 35 H 2.764372 5.292316 7.051413 9.268751 2.819080 36 H 4.039510 5.460190 6.747536 11.021564 2.763150 37 H 3.252154 6.374538 7.830155 10.137805 3.497059 38 H 3.752349 1.945283 4.033723 9.615217 1.929745 39 H 5.199040 3.496122 4.751787 11.357860 2.709179 40 H 7.576644 5.867181 5.274224 15.005311 4.724261 41 H 7.518819 5.168793 5.456923 13.820747 4.711589 42 H 6.403047 3.227062 2.154179 12.973131 3.908244 43 H 3.358837 7.255795 8.682534 7.738175 5.766165 44 H 7.142373 2.102567 2.149672 12.020062 4.873403 45 H 4.093861 8.330769 10.071733 5.636195 7.082057 46 H 2.452291 5.728052 7.917258 5.653431 4.738475 47 H 5.836964 9.733117 11.645951 3.491050 8.862077 48 H 4.845910 7.644508 9.863669 3.491083 7.148691 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892028 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827790 4.486794 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403993 5.861182 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851630 5.829163 20 C 4.740688 4.792128 2.440265 4.674930 6.151900 21 C 4.803756 2.523866 3.402057 5.991562 5.401023 22 C 3.912916 4.503719 6.154437 4.781117 2.437232 23 C 5.074300 5.062672 2.795197 5.183402 6.522050 24 C 4.924530 5.527610 6.982574 5.318034 3.578027 25 C 5.570235 3.465695 4.006467 6.469735 6.135879 26 C 6.153961 6.680172 8.288254 6.583072 4.722116 27 C 5.200637 5.763036 6.971258 5.365766 4.115762 28 C 7.344214 7.806960 9.382600 7.655723 5.970263 29 C 6.562246 7.035185 8.236692 6.632465 5.501280 30 C 7.522310 7.964432 9.362819 7.679855 6.298498 31 C 8.895473 9.287152 10.656589 8.982933 7.708695 32 H 1.094783 2.806550 2.638640 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187978 2.617989 34 H 2.745414 1.088793 2.861042 4.219342 3.076898 35 H 2.163962 4.187655 3.522282 1.090995 2.739823 36 H 2.169374 4.235438 2.686739 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786057 3.728874 39 H 3.745913 3.881396 2.131157 3.614596 4.907355 40 H 5.161783 5.049963 3.426966 5.636453 6.479495 41 H 5.623864 5.704642 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711516 6.238387 5.568260 43 H 4.949662 5.364071 7.153252 5.830695 3.498206 44 H 6.419489 4.448443 4.798524 7.183221 6.978369 45 H 6.339649 6.867040 8.569991 6.883383 4.849157 46 H 4.546923 5.148285 6.111353 4.615945 3.708978 47 H 8.285552 8.718869 10.374728 8.627699 6.868257 48 H 7.027535 7.462808 8.476358 6.967871 6.135381 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620441 6.751668 0.000000 19 C 1.385825 2.786133 7.983543 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090478 6.840307 4.147258 4.709979 22 C 6.648505 7.243155 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880880 7.709710 1.467739 9.232350 9.085538 25 C 4.602854 4.080717 7.279526 5.198141 4.728730 26 C 9.106614 9.076537 2.508201 10.473382 10.449397 27 C 8.053426 7.460776 2.478558 9.350509 8.835492 28 C 10.292959 10.057098 3.777476 11.649484 11.440002 29 C 9.369715 8.619470 3.758539 10.646534 9.979853 30 C 10.414129 9.856158 4.267155 11.731509 11.230773 31 C 11.753716 11.065002 5.695683 13.054162 12.426688 32 H 2.755103 3.856964 4.315350 3.989151 4.830248 33 H 4.123338 4.468701 3.612742 5.446804 5.718626 34 H 2.909168 4.161242 4.713614 4.189131 5.156045 35 H 4.550918 3.809535 4.075187 5.572610 4.968505 36 H 3.362234 2.986496 5.339826 4.149042 3.837181 37 H 4.552826 4.616813 4.323548 5.521910 5.572781 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651537 1.083857 3.414797 41 H 3.846535 2.167049 8.857363 3.404489 1.084607 42 H 3.347963 4.591128 7.109866 3.980627 5.090040 43 H 7.567309 8.279006 2.219687 8.921907 9.548427 44 H 5.483621 4.605685 7.994917 5.958341 5.140056 45 H 9.245783 9.484206 2.740927 10.618020 10.833708 46 H 7.274582 6.488003 2.666022 8.525465 7.850858 47 H 11.234321 11.094269 4.655302 12.600675 12.476549 48 H 9.697007 8.688892 4.628180 10.915250 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711891 8.835076 0.000000 24 C 7.860186 2.536349 9.745356 0.000000 25 C 2.089819 7.649743 5.229715 8.000258 0.000000 26 C 8.956382 3.029933 11.059105 1.403614 9.169581 27 C 7.983138 3.768194 9.669889 1.403619 7.768519 28 C 10.003407 4.411562 12.148238 2.425141 10.004779 29 C 9.138993 4.951279 10.892416 2.426003 8.732987 30 C 10.088570 5.212550 12.075853 2.799651 9.808876 31 C 11.323910 6.617403 13.335198 4.228206 10.894732 32 H 4.797844 4.233773 4.857106 5.688929 5.924604 33 H 3.247296 3.775271 6.101368 4.631235 3.889945 34 H 2.645779 4.497508 5.139778 5.981685 4.132600 35 H 6.304800 4.871531 5.719366 4.864120 6.452124 36 H 5.961840 5.803185 4.322955 6.375274 6.415485 37 H 6.876181 4.697763 5.948908 5.370411 7.496878 38 H 3.671118 5.579697 5.075997 5.536519 3.129239 39 H 4.554460 7.206529 3.375028 7.309972 4.103388 40 H 4.637616 8.530735 2.164087 9.965432 5.932720 41 H 5.520018 9.390063 2.146722 9.746111 5.204140 42 H 1.080769 6.922509 4.803403 8.247748 3.149717 43 H 7.584387 1.081201 9.807965 2.945853 8.443413 44 H 3.135163 8.478641 5.778292 8.578858 1.081215 45 H 9.135383 2.738638 11.322594 2.164555 9.573071 46 H 7.325087 4.028996 8.748644 2.148144 7.001254 47 H 10.886281 5.076644 13.148503 3.409853 10.947115 48 H 9.441301 5.892840 11.027365 3.411068 8.806450 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810332 6.134395 8.076453 7.512757 8.386289 33 H 5.731791 4.911065 6.825695 6.150312 7.008193 34 H 7.024730 6.428053 8.244546 7.740918 8.563103 35 H 6.187775 4.660806 7.125645 5.841441 6.979756 36 H 7.661131 6.340338 8.715503 7.574370 8.680346 37 H 6.510397 5.573805 7.606923 6.818070 7.743791 38 H 6.874856 5.163816 7.721989 6.239827 7.448445 39 H 8.704060 6.881571 9.575423 7.946319 9.241484 40 H 11.149968 10.190624 12.375467 11.514693 12.545631 41 H 11.133064 9.363934 12.047894 10.426388 11.729321 42 H 9.279288 8.531087 10.408246 9.744888 10.622481 43 H 2.927581 4.311144 4.259460 5.312239 5.292634 44 H 9.750855 8.196763 10.477766 9.042740 10.155897 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323060 3.301017 0.000000 34 H 9.926047 2.578045 1.778475 0.000000 35 H 8.219013 3.061664 4.289492 4.727677 0.000000 36 H 9.955256 2.501203 4.743092 4.520061 1.775665 37 H 9.049655 2.483879 4.905980 4.855764 1.774301 38 H 8.613629 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310302 4.507691 4.621309 3.490966 40 H 13.895278 4.521077 6.125993 4.662535 6.452680 41 H 12.859435 5.808499 6.569964 6.159498 5.525945 42 H 11.905643 4.726895 3.641063 2.544243 6.711926 43 H 6.626659 5.172336 4.590751 5.262999 5.934249 44 H 11.147428 6.857701 4.779904 5.184215 7.047455 45 H 4.583085 6.842662 5.943474 7.047649 6.647610 46 H 4.597651 5.563019 4.412873 5.915796 3.817480 47 H 2.673696 8.957246 7.720614 9.090489 8.141762 48 H 2.673387 8.041582 6.636963 8.267075 6.066392 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983404 4.821882 0.000000 39 H 3.133830 4.672216 2.394669 0.000000 40 H 4.961203 6.180783 6.006826 4.954205 0.000000 41 H 4.505163 6.274352 4.731615 2.501101 4.303187 42 H 6.195800 7.016085 4.496713 5.224891 4.234245 43 H 6.849197 5.674908 6.556674 8.261231 9.376033 44 H 7.091666 8.242645 3.647985 4.460058 6.724187 45 H 7.970140 6.712355 7.409574 9.223228 11.207134 46 H 5.513666 4.974421 4.242864 5.854033 9.416256 47 H 9.700411 8.515550 8.757527 10.637818 13.290355 48 H 7.821868 7.237644 6.324738 7.910418 11.839941 41 42 43 44 45 41 H 0.000000 42 H 5.989798 0.000000 43 H 10.432956 7.587127 0.000000 44 H 5.409293 4.166864 9.274833 0.000000 45 H 11.589695 9.337794 2.281260 10.236709 0.000000 46 H 8.334647 7.935662 4.777574 7.400982 4.298872 47 H 13.105052 11.246532 4.716191 11.429262 2.459457 48 H 10.351874 10.136284 6.332079 8.995879 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1770961022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228372144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3242 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2985 210. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001244 -0.000001733 -0.000001418 2 9 0.000000840 -0.000001203 0.000001017 3 9 -0.000000660 0.000000886 0.000002690 4 8 -0.000000555 0.000000782 0.000000577 5 7 0.000000490 -0.000000487 0.000002129 6 7 0.000000156 -0.000000162 -0.000001361 7 7 -0.000000328 0.000000195 0.000002786 8 7 0.000000175 -0.000000324 0.000003999 9 7 -0.000000847 0.000001222 -0.000003378 10 6 -0.000000024 0.000000066 0.000000599 11 6 0.000000216 -0.000000231 -0.000000596 12 6 0.000000484 -0.000000700 0.000001215 13 6 -0.000000166 0.000000255 0.000001138 14 6 -0.000000386 0.000000560 -0.000001249 15 6 0.000000393 -0.000000630 -0.000001121 16 6 0.000000234 -0.000000381 0.000001413 17 6 -0.000000855 0.000001117 0.000001432 18 6 0.000000636 -0.000000682 -0.000001809 19 6 0.000000052 -0.000000173 0.000001819 20 6 -0.000001008 0.000001328 0.000002032 21 6 0.000000630 -0.000001019 0.000003246 22 6 0.000001160 -0.000001551 -0.000002003 23 6 -0.000000493 0.000000693 0.000002168 24 6 0.000000188 -0.000000304 -0.000002203 25 6 -0.000000047 0.000000100 0.000003680 26 6 0.000000501 -0.000000777 -0.000002830 27 6 -0.000000390 0.000000553 -0.000001825 28 6 0.000000313 -0.000000442 -0.000002963 29 6 -0.000000834 0.000000982 -0.000002282 30 6 -0.000000382 0.000000471 -0.000002768 31 6 -0.000000325 0.000000978 -0.000003260 32 1 0.000000529 -0.000000733 -0.000000578 33 1 0.000000541 -0.000000818 0.000000881 34 1 0.000000939 -0.000001355 0.000001115 35 1 -0.000000734 0.000001074 -0.000001322 36 1 -0.000000590 0.000000836 -0.000000895 37 1 -0.000000219 0.000000354 -0.000002084 38 1 -0.000000602 0.000000803 0.000001293 39 1 -0.000001166 0.000001608 0.000001340 40 1 0.000000458 -0.000000681 0.000002004 41 1 -0.000001454 0.000002000 0.000002287 42 1 0.000000991 -0.000001534 0.000003154 43 1 0.000001532 -0.000002113 -0.000002217 44 1 -0.000000606 0.000000730 0.000004241 45 1 0.000001089 -0.000001445 -0.000003055 46 1 -0.000000621 0.000000957 -0.000001442 47 1 0.000000620 -0.000000751 -0.000003585 48 1 -0.000001120 0.000001676 -0.000002010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004241 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000038 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 94 DE= -4.55D-12 DEPred=-1.78D-11 R= 2.56D-01 Trust test= 2.56D-01 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00151 0.00261 0.00321 0.00361 0.00631 Eigenvalues --- 0.00677 0.01016 0.01232 0.01490 0.01541 Eigenvalues --- 0.01822 0.01908 0.01920 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02162 0.02171 0.02177 Eigenvalues --- 0.02183 0.02197 0.02205 0.02222 0.02230 Eigenvalues --- 0.02245 0.02256 0.02269 0.02278 0.02441 Eigenvalues --- 0.02481 0.02511 0.02776 0.03290 0.04056 Eigenvalues --- 0.04905 0.05111 0.05434 0.05618 0.05663 Eigenvalues --- 0.05682 0.05965 0.06282 0.06697 0.06990 Eigenvalues --- 0.07879 0.08506 0.08823 0.09208 0.12505 Eigenvalues --- 0.13895 0.14825 0.15573 0.15967 0.15995 Eigenvalues --- 0.16000 0.16005 0.16007 0.16013 0.16029 Eigenvalues --- 0.16056 0.16104 0.16202 0.16336 0.17306 Eigenvalues --- 0.17943 0.20341 0.21014 0.21871 0.22002 Eigenvalues --- 0.22520 0.22772 0.23078 0.23923 0.24230 Eigenvalues --- 0.24500 0.24758 0.24980 0.25010 0.25253 Eigenvalues --- 0.25485 0.25841 0.26170 0.26448 0.27567 Eigenvalues --- 0.28132 0.28722 0.30841 0.32057 0.32195 Eigenvalues --- 0.33097 0.33687 0.34279 0.34443 0.34453 Eigenvalues --- 0.34574 0.34733 0.34896 0.35223 0.35342 Eigenvalues --- 0.35367 0.35398 0.35469 0.35547 0.35568 Eigenvalues --- 0.35725 0.35938 0.35976 0.36200 0.36403 Eigenvalues --- 0.37801 0.41029 0.42126 0.42339 0.42536 Eigenvalues --- 0.43473 0.44659 0.45135 0.45719 0.46022 Eigenvalues --- 0.46557 0.46598 0.47175 0.47444 0.47773 Eigenvalues --- 0.48899 0.49417 0.49735 0.50164 0.52460 Eigenvalues --- 0.53205 0.53986 0.55355 0.56521 0.61187 Eigenvalues --- 0.63322 0.66963 1.26294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.88304295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51497882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 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0.00000 2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 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0.00001 0.00001 0.02244 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12118 0.00000 0.00000 0.00001 0.00001 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.218430D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632920 2.627163 2 9 0 -3.562641 -1.018294 1.751377 3 9 0 -6.953619 -0.906259 -1.480878 4 8 0 -0.769910 0.275699 -1.203496 5 7 0 -2.138932 1.986194 0.764065 6 7 0 1.556362 -1.068369 0.257619 7 7 0 -1.855372 2.696714 -0.349270 8 7 0 -3.726543 3.486161 0.631529 9 7 0 8.613717 0.927784 -1.745951 10 6 0 -1.497854 -0.216114 -0.101702 11 6 0 -0.873061 -1.582481 0.305149 12 6 0 -1.381963 0.793748 1.068172 13 6 0 -2.971753 -0.418653 -0.466328 14 6 0 -0.802275 -2.536197 -0.888766 15 6 0 0.489347 -1.405875 0.914317 16 6 0 -3.934341 -0.803527 0.467705 17 6 0 -3.417783 -0.208121 -1.772173 18 6 0 2.655956 -0.964152 1.077938 19 6 0 -5.274488 -0.974047 0.158770 20 6 0 -4.752335 -0.368052 -2.134219 21 6 0 -3.261074 2.458895 1.325323 22 6 0 2.411910 -1.233585 2.402325 23 6 0 -5.660341 -0.748623 -1.156064 24 6 0 3.943099 -0.572113 0.491572 25 6 0 -2.836250 3.584665 -0.383335 26 6 0 5.139619 -0.645079 1.221743 27 6 0 3.982967 -0.109244 -0.832931 28 6 0 6.342535 -0.258861 0.652472 29 6 0 5.180499 0.278134 -1.414053 30 6 0 6.367932 0.206283 -0.671324 31 6 0 7.605667 0.603759 -1.263605 32 1 0 -1.531023 -2.008842 1.069252 33 1 0 -0.331472 1.063785 1.198724 34 1 0 -1.765587 0.383503 2.000910 35 1 0 -0.133812 -2.135214 -1.652075 36 1 0 -1.794025 -2.674825 -1.327270 37 1 0 -0.424459 -3.511214 -0.570276 38 1 0 -0.985476 1.225343 -1.277963 39 1 0 -2.686378 0.083306 -2.517775 40 1 0 -5.988713 -1.269647 0.918540 41 1 0 -5.088776 -0.202668 -3.151975 42 1 0 -3.687188 2.036031 2.224030 43 1 0 3.095209 -1.209223 3.239883 44 1 0 -2.900709 4.328097 -1.165755 45 1 0 5.137253 -1.017517 2.241117 46 1 0 3.057516 -0.055889 -1.396225 47 1 0 7.264168 -0.319641 1.222227 48 1 0 5.204156 0.637967 -2.437732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545661 4.266736 6.301764 0.000000 5 N 4.998359 3.468239 6.048741 2.944709 0.000000 6 N 2.562172 5.332730 8.687257 3.058254 4.821001 7 N 5.869811 4.596604 6.344610 2.787336 1.350837 8 N 7.094584 4.644463 5.845480 4.734561 2.188144 9 N 9.345230 12.817262 15.677241 9.421885 11.092334 10 C 3.815790 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373409 2.395722 3.814246 12 C 3.593752 2.916440 6.358539 2.409037 1.444788 13 C 4.998384 2.372116 4.137913 2.423562 2.826791 14 C 3.952736 4.110231 6.391113 2.829640 4.997052 15 C 1.749184 4.155658 7.834814 2.983044 4.293782 16 C 5.235003 1.353551 3.594936 3.737816 3.330746 17 C 6.233254 3.618393 3.615851 2.751129 3.589288 18 C 2.536736 6.255189 9.944587 4.298689 5.638618 19 C 6.554717 2.338541 2.347876 4.869175 4.354437 20 C 7.394373 4.115342 2.358425 4.140093 4.557675 21 C 5.884009 3.516149 5.730088 4.167394 1.340768 22 C 1.712529 6.013762 10.143941 5.040224 5.810425 23 C 7.505943 3.595314 1.342728 4.996780 4.854528 24 C 3.975736 7.623799 11.078839 5.079812 6.603809 25 C 7.016590 5.125609 6.190777 3.986437 2.087555 26 C 4.702765 8.726346 12.394304 6.453847 7.753088 27 C 4.966841 8.027529 10.984716 4.782817 6.664752 28 C 6.077139 9.994841 13.481766 7.370023 8.774282 29 C 6.285548 9.388459 12.191967 5.954133 7.825327 30 C 6.759510 10.294918 13.392417 7.157989 8.808812 31 C 8.184058 11.681278 14.638994 8.382214 10.048870 32 H 2.797430 2.360921 6.092897 3.311163 4.052531 33 H 3.241602 3.883417 7.410410 2.565924 2.075255 34 H 3.293332 2.292751 6.379813 3.357263 2.058590 35 H 4.400723 4.958614 6.931767 2.533445 5.181143 36 H 4.822400 3.917928 5.456448 3.125657 5.120327 37 H 3.893444 4.631728 7.088364 3.854999 5.911124 38 H 5.145171 4.566463 6.340633 0.976646 2.465610 39 H 6.426976 4.495221 4.501525 2.331779 3.832904 40 H 6.972898 2.577328 2.611571 5.841835 5.044321 41 H 8.347080 5.199730 2.601008 4.762144 5.369178 42 H 5.780792 3.093188 5.749173 4.832930 2.128633 43 H 2.449401 6.824886 11.106589 6.073529 6.613366 44 H 7.958279 6.126313 6.627508 4.578608 3.128740 45 H 4.435314 8.713668 12.651277 6.959335 8.009173 46 H 4.893344 7.393246 10.047542 3.846593 5.986654 47 H 6.780769 10.862223 14.484348 8.413380 9.692527 48 H 7.109450 9.856397 12.292749 6.110976 8.123433 6 7 8 9 10 6 N 0.000000 7 N 5.117040 0.000000 8 N 6.985173 2.255322 0.000000 9 N 7.602971 10.708951 12.824964 0.000000 10 C 3.191189 2.945110 4.383095 10.308051 0.000000 11 C 2.483681 4.438998 5.825806 10.025338 1.556551 12 C 3.571866 2.419615 3.596777 10.385127 1.549792 13 C 4.631421 3.311422 4.125842 11.733432 1.531781 14 C 3.005310 5.365019 6.865234 10.069500 2.546780 15 C 1.297568 4.891380 6.464187 8.861623 2.529189 16 C 5.501100 4.152259 4.297842 12.858906 2.570165 17 C 5.440791 3.592193 4.418239 12.085030 2.544930 18 C 1.375824 5.982553 7.793642 6.859204 4.382379 19 C 6.832217 5.042117 4.744796 14.146630 3.860735 20 C 6.783140 4.579435 4.853511 13.434332 3.840033 21 C 6.065416 2.199277 1.324118 12.360731 3.507281 22 C 2.314956 6.420920 7.943067 7.768019 4.753068 23 C 7.360812 5.196062 4.986829 14.384263 4.326840 24 C 2.448983 6.709285 8.678282 5.391741 5.484768 25 C 6.430909 1.323533 1.353615 11.832898 4.039374 26 C 3.734761 7.909839 9.799200 4.832231 6.781708 27 C 2.828009 6.495655 8.631809 4.832480 5.530418 28 C 4.870181 8.771807 10.742996 3.509818 7.876694 29 C 4.212117 7.515768 9.685620 3.509869 6.823998 30 C 5.063485 8.598179 10.693617 2.592091 7.897688 31 C 6.457881 9.732816 11.845621 1.163535 9.213919 32 H 3.327940 4.925410 5.933546 10.929999 2.141520 33 H 2.999279 2.717539 4.209053 9.418386 2.165571 34 H 4.022728 3.298841 3.917530 11.048310 2.202771 35 H 2.764377 5.292315 7.051413 9.268766 2.819080 36 H 4.039514 5.460191 6.747538 11.021578 2.763150 37 H 3.252162 6.374537 7.830157 10.137827 3.497060 38 H 3.752342 1.945281 4.033721 9.615199 1.929746 39 H 5.199040 3.496124 4.751787 11.357861 2.709178 40 H 7.576641 5.867186 5.274230 15.005304 4.724260 41 H 7.518819 5.168798 5.456926 13.820750 4.711589 42 H 6.403037 3.227062 2.154179 12.973096 3.908244 43 H 3.358837 7.255799 8.682537 7.738169 5.766168 44 H 7.142361 2.102567 2.149672 12.020014 4.873403 45 H 4.093853 8.330812 10.071781 5.636196 7.082069 46 H 2.452301 5.727949 7.917156 5.653432 4.738444 47 H 5.836960 9.733139 11.645977 3.491050 8.862084 48 H 4.845916 7.644412 9.863567 3.491083 7.148666 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905659 3.060896 0.000000 15 C 1.502808 2.892026 3.854867 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827792 4.486792 17 C 3.560863 3.635363 1.395886 3.611264 4.890553 18 C 3.665174 4.403986 5.861180 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851632 5.829161 20 C 4.740687 4.792128 2.440265 4.674931 6.151900 21 C 4.803756 2.523866 3.402058 5.991563 5.401022 22 C 3.912916 4.503722 6.154438 4.781115 2.437232 23 C 5.074299 5.062673 2.795197 5.183404 6.522049 24 C 4.924530 5.527597 6.982571 5.318039 3.578027 25 C 5.570235 3.465695 4.006470 6.469735 6.135877 26 C 6.153957 6.680182 8.288257 6.583060 4.722113 27 C 5.200641 5.762991 6.971246 5.365796 4.115764 28 C 7.344211 7.806963 9.382601 7.655716 5.970261 29 C 6.562251 7.035141 8.236680 6.632494 5.501282 30 C 7.522311 7.964410 9.362813 7.679866 6.298498 31 C 8.895474 9.287129 10.656584 8.982946 7.708695 32 H 1.094783 2.806550 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187976 2.617986 34 H 2.745414 1.088793 2.861041 4.219342 3.076896 35 H 2.163962 4.187653 3.522284 1.090995 2.739823 36 H 2.169374 4.235438 2.686741 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225331 2.418227 2.703103 3.786056 3.728875 39 H 3.745913 3.881396 2.131157 3.614597 4.907356 40 H 5.161782 5.049963 3.426966 5.636456 6.479493 41 H 5.623864 5.704643 3.426534 5.379736 7.006989 42 H 4.969410 2.862401 3.711515 6.238388 5.568259 43 H 4.949662 5.364074 7.153253 5.830694 3.498206 44 H 6.419489 4.448442 4.798528 7.183222 6.978367 45 H 6.339640 6.867071 8.569999 6.883354 4.849150 46 H 4.546932 5.148214 6.111332 4.615997 3.708983 47 H 8.285547 8.718884 10.374733 8.627683 6.868254 48 H 7.027543 7.462747 8.476341 6.967914 6.135385 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620438 6.751668 0.000000 19 C 1.385825 2.786133 7.983540 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439796 4.090479 6.840299 4.147260 4.709980 22 C 6.648504 7.243158 1.373373 8.011343 8.523836 23 C 2.370383 2.387635 8.613827 1.388700 1.387839 24 C 7.880875 7.709710 1.467739 9.232346 9.085538 25 C 4.602858 4.080721 7.279518 5.198147 4.728736 26 C 9.106614 9.076541 2.508200 10.473383 10.449401 27 C 8.053413 7.460768 2.478558 9.350499 8.835488 28 C 10.292958 10.057102 3.777476 11.649483 11.440005 29 C 9.369702 8.619464 3.758539 10.646524 9.979849 30 C 10.414122 9.856157 4.267154 11.731504 11.230773 31 C 11.753709 11.065001 5.695683 13.054157 12.426688 32 H 2.755101 3.856962 4.315350 3.989149 4.830245 33 H 4.123337 4.468702 3.612733 5.446804 5.718627 34 H 2.909168 4.161242 4.713607 4.189130 5.156044 35 H 4.550920 3.809538 4.075189 5.572613 4.968509 36 H 3.362238 2.986496 5.339828 4.149046 3.837182 37 H 4.552828 4.616814 4.323551 5.521911 5.572782 38 H 3.982396 2.866214 4.858414 5.029626 4.178673 39 H 3.355141 1.084345 6.524328 3.870426 2.149189 40 H 2.154289 3.869942 8.651533 1.083857 3.414797 41 H 3.846535 2.167049 8.857364 3.404489 1.084607 42 H 3.347962 4.591126 7.109859 3.980626 5.090038 43 H 7.567307 8.279009 2.219687 8.921906 9.548429 44 H 5.483626 4.605690 7.994909 5.958349 5.140064 45 H 9.245789 9.484212 2.740925 10.618023 10.833713 46 H 7.274563 6.487990 2.666023 8.525451 7.850850 47 H 11.234325 11.094275 4.655301 12.600677 12.476554 48 H 9.696989 8.688882 4.628180 10.915236 10.011788 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711893 8.835075 0.000000 24 C 7.860169 2.536348 9.745354 0.000000 25 C 2.089820 7.649746 5.229722 8.000240 0.000000 26 C 8.956396 3.029936 11.059106 1.403614 9.169596 27 C 7.983078 3.768189 9.669882 1.403619 7.768451 28 C 10.003411 4.411563 12.148239 2.425141 10.004783 29 C 9.138931 4.951275 10.892411 2.426002 8.732914 30 C 10.088539 5.212548 12.075851 2.799651 9.808841 31 C 11.323875 6.617401 13.335197 4.228206 10.894691 32 H 4.797845 4.233772 4.857103 5.688929 5.924605 33 H 3.247296 3.775275 6.101369 4.631218 3.889944 34 H 2.645780 4.497508 5.139777 5.981672 4.132600 35 H 6.304800 4.871529 5.719369 4.864125 6.452123 36 H 5.961842 5.803184 4.322958 6.375279 6.415487 37 H 6.876182 4.697759 5.948909 5.370420 7.496879 38 H 3.671116 5.579702 5.075999 5.536511 3.129237 39 H 4.554459 7.206533 3.375028 7.309973 4.103390 40 H 4.637619 8.530731 2.164087 9.965427 5.932727 41 H 5.520019 9.390065 2.146722 9.746112 5.204146 42 H 1.080769 6.922511 4.803402 8.247733 3.149717 43 H 7.584390 1.081201 9.807965 2.945851 8.443417 44 H 3.135163 8.478644 5.778300 8.578840 1.081215 45 H 9.135427 2.738644 11.322597 2.164555 9.573118 46 H 7.324994 4.028990 8.748633 2.148145 7.001147 47 H 10.886304 5.076646 13.148507 3.409853 10.947140 48 H 9.441212 5.892835 11.027357 3.411068 8.806344 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717231 2.451728 2.451551 1.428556 32 H 6.810327 6.134400 8.076450 7.512761 8.386290 33 H 5.731804 4.911008 6.825698 6.150258 7.008166 34 H 7.024738 6.428012 8.244547 7.740878 8.563082 35 H 6.187762 4.660840 7.125638 5.841473 6.979768 36 H 7.661120 6.340365 8.715496 7.574397 8.680357 37 H 6.510378 5.573850 7.606913 6.818114 7.743809 38 H 6.874867 5.163779 7.721994 6.239790 7.448430 39 H 8.704066 6.881566 9.575428 7.946315 9.241484 40 H 11.149967 10.190613 12.375466 11.514682 12.545625 41 H 11.133068 9.363932 12.047899 10.426388 11.729324 42 H 9.279302 8.531031 10.408250 9.744830 10.622452 43 H 2.927586 4.311135 4.259461 5.312230 5.292628 44 H 9.750871 8.196692 10.477771 9.042664 10.155860 45 H 1.085283 3.406921 2.133555 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323031 3.301018 0.000000 34 H 9.926025 2.578046 1.778475 0.000000 35 H 8.219028 3.061664 4.289489 4.727677 0.000000 36 H 9.955269 2.501204 4.743091 4.520063 1.775665 37 H 9.049676 2.483879 4.905978 4.855764 1.774301 38 H 8.613612 4.033236 2.566671 3.473943 3.486924 39 H 10.381233 4.310300 4.507692 4.621308 3.490968 40 H 13.895271 4.521075 6.125992 4.662534 6.452683 41 H 12.859438 5.808496 6.569964 6.159498 5.525948 42 H 11.905611 4.726897 3.641064 2.544244 6.711926 43 H 6.626654 5.172335 4.590756 5.263000 5.934247 44 H 11.147384 6.857702 4.779903 5.184216 7.047454 45 H 4.583087 6.842653 5.943514 7.047678 6.647580 46 H 4.597652 5.563028 4.412785 5.915734 3.817541 47 H 2.673696 8.957241 7.720632 9.090502 8.141745 48 H 2.673387 8.041590 6.636890 8.267019 6.066440 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133829 4.672216 2.394671 0.000000 40 H 4.961208 6.180785 6.006827 4.954205 0.000000 41 H 4.505163 6.274353 4.731618 2.501101 4.303187 42 H 6.195802 7.016086 4.496711 5.224889 4.234245 43 H 6.849196 5.674904 6.556679 8.261235 9.376029 44 H 7.091668 8.242646 3.647984 4.460061 6.724195 45 H 7.970112 6.712310 7.409600 9.223236 11.207136 46 H 5.513713 4.974496 4.242797 5.854021 9.416241 47 H 9.700396 8.515526 8.757543 10.637826 13.290356 48 H 7.821909 7.237707 6.324683 7.910410 11.839926 41 42 43 44 45 41 H 0.000000 42 H 5.989796 0.000000 43 H 10.432958 7.587130 0.000000 44 H 5.409302 4.166865 9.274836 0.000000 45 H 11.589698 9.337837 2.281278 10.236757 0.000000 46 H 8.334643 7.935578 4.777562 7.400871 4.298872 47 H 13.105058 11.246554 4.716196 11.429288 2.459458 48 H 10.351872 10.136202 6.332068 8.995766 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1774706173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1232117218 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 264 162. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001257 -0.000001747 -0.000001315 2 9 0.000000833 -0.000001213 0.000001060 3 9 -0.000000581 0.000000890 0.000002712 4 8 -0.000000495 0.000000691 0.000000699 5 7 0.000000356 -0.000000637 0.000002481 6 7 0.000000088 -0.000000153 -0.000001398 7 7 -0.000000045 0.000000190 0.000002554 8 7 0.000000365 -0.000000721 0.000004188 9 7 -0.000000835 0.000001224 -0.000003401 10 6 -0.000000020 0.000000056 0.000000456 11 6 0.000000085 -0.000000213 -0.000000655 12 6 0.000000528 -0.000000732 0.000001220 13 6 -0.000000271 0.000000252 0.000001157 14 6 -0.000000382 0.000000533 -0.000001329 15 6 0.000000569 -0.000000593 -0.000001148 16 6 0.000000155 -0.000000357 0.000001230 17 6 -0.000000797 0.000001110 0.000001518 18 6 0.000000355 -0.000000751 -0.000001908 19 6 0.000000290 -0.000000182 0.000002022 20 6 -0.000000914 0.000001363 0.000001998 21 6 0.000000415 -0.000000692 0.000003068 22 6 0.000001164 -0.000001568 -0.000001864 23 6 -0.000000733 0.000000673 0.000002086 24 6 0.000000337 -0.000000293 -0.000002125 25 6 -0.000000389 0.000000348 0.000003776 26 6 0.000000682 -0.000000735 -0.000002745 27 6 -0.000000339 0.000000622 -0.000002153 28 6 0.000000290 -0.000000385 -0.000003055 29 6 -0.000000644 0.000000936 -0.000002181 30 6 -0.000000298 0.000000529 -0.000002904 31 6 -0.000000666 0.000000853 -0.000003053 32 1 0.000000569 -0.000000745 -0.000000591 33 1 0.000000575 -0.000000803 0.000000891 34 1 0.000000939 -0.000001335 0.000001090 35 1 -0.000000738 0.000001067 -0.000001307 36 1 -0.000000555 0.000000850 -0.000000860 37 1 -0.000000228 0.000000380 -0.000002068 38 1 -0.000000641 0.000000834 0.000001274 39 1 -0.000001176 0.000001611 0.000001346 40 1 0.000000419 -0.000000689 0.000001982 41 1 -0.000001487 0.000002007 0.000002245 42 1 0.000001102 -0.000001476 0.000003015 43 1 0.000001532 -0.000002125 -0.000002189 44 1 -0.000000555 0.000000701 0.000004225 45 1 0.000001075 -0.000001386 -0.000003058 46 1 -0.000000631 0.000000910 -0.000001417 47 1 0.000000584 -0.000000724 -0.000003566 48 1 -0.000001146 0.000001627 -0.000002003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004225 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000049 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 95 DE= -1.14D-11 DEPred=-1.22D-11 R= 9.33D-01 Trust test= 9.33D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00128 0.00217 0.00350 0.00364 0.00644 Eigenvalues --- 0.00672 0.01022 0.01258 0.01479 0.01542 Eigenvalues --- 0.01823 0.01911 0.01920 0.02049 0.02063 Eigenvalues --- 0.02124 0.02130 0.02164 0.02172 0.02179 Eigenvalues --- 0.02184 0.02197 0.02204 0.02222 0.02233 Eigenvalues --- 0.02245 0.02256 0.02270 0.02280 0.02437 Eigenvalues --- 0.02484 0.02511 0.02777 0.03272 0.04067 Eigenvalues --- 0.04904 0.05140 0.05453 0.05626 0.05664 Eigenvalues --- 0.05681 0.05960 0.06280 0.06705 0.06971 Eigenvalues --- 0.07881 0.08529 0.08833 0.09219 0.12574 Eigenvalues --- 0.14396 0.14852 0.15587 0.15975 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16013 0.16031 Eigenvalues --- 0.16054 0.16107 0.16224 0.16333 0.17293 Eigenvalues --- 0.17957 0.20336 0.21042 0.21877 0.22030 Eigenvalues --- 0.22557 0.22781 0.23198 0.23960 0.24248 Eigenvalues --- 0.24521 0.24752 0.24988 0.25008 0.25252 Eigenvalues --- 0.25476 0.25867 0.26180 0.26553 0.27642 Eigenvalues --- 0.28114 0.28694 0.30853 0.32094 0.32392 Eigenvalues --- 0.33100 0.33742 0.34285 0.34452 0.34470 Eigenvalues --- 0.34573 0.34742 0.34887 0.35300 0.35341 Eigenvalues --- 0.35372 0.35412 0.35472 0.35550 0.35611 Eigenvalues --- 0.35721 0.35941 0.35990 0.36215 0.36430 Eigenvalues --- 0.37825 0.41219 0.42220 0.42354 0.42571 Eigenvalues --- 0.43483 0.44711 0.45184 0.45817 0.46159 Eigenvalues --- 0.46583 0.46809 0.47353 0.47483 0.47799 Eigenvalues --- 0.49246 0.49500 0.49871 0.50192 0.52445 Eigenvalues --- 0.53540 0.54017 0.55820 0.56634 0.61276 Eigenvalues --- 0.63364 0.67133 1.26428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-4.34039410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37217 0.62783 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73025 0.00000 -0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 0.00000 2.19876 R16 2.94146 0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 -0.00000 -0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 -0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 0.00000 -0.00000 2.65021 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 -0.00000 0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 -0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 -0.00000 -0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 -0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 -0.00000 0.00000 -0.00000 1.79110 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 -0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 0.00000 0.00000 -0.00000 0.00000 1.90962 A14 1.91537 0.00000 -0.00000 0.00000 -0.00000 1.91537 A15 1.94105 0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 -0.00000 -0.00000 0.00000 0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 -0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 -0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 -0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 -0.00000 0.00000 -0.00000 0.00000 1.89988 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 0.00000 1.90663 A27 2.14230 0.00000 -0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 -0.00000 0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 -0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 0.00000 2.04592 A41 2.15533 0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 -0.00000 -0.00000 0.00000 -0.00000 2.09291 A45 2.00214 0.00000 -0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 0.00000 -0.00000 0.00000 -0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 -0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13429 0.00000 0.00000 -0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.102179D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632914 2.627161 2 9 0 -3.562643 -1.018303 1.751371 3 9 0 -6.953615 -0.906259 -1.480890 4 8 0 -0.769909 0.275712 -1.203489 5 7 0 -2.138941 1.986193 0.764078 6 7 0 1.556365 -1.068367 0.257617 7 7 0 -1.855383 2.696718 -0.349253 8 7 0 -3.726557 3.486154 0.631549 9 7 0 8.613724 0.927759 -1.745960 10 6 0 -1.497854 -0.216109 -0.101700 11 6 0 -0.873059 -1.582476 0.305145 12 6 0 -1.381968 0.793747 1.068180 13 6 0 -2.971752 -0.418649 -0.466330 14 6 0 -0.802271 -2.536187 -0.888775 15 6 0 0.489348 -1.405872 0.914314 16 6 0 -3.934341 -0.803531 0.467700 17 6 0 -3.417781 -0.208112 -1.772175 18 6 0 2.655958 -0.964149 1.077937 19 6 0 -5.274487 -0.974051 0.158761 20 6 0 -4.752331 -0.368043 -2.134224 21 6 0 -3.261085 2.458886 1.325338 22 6 0 2.411910 -1.233579 2.402324 23 6 0 -5.660339 -0.748622 -1.156072 24 6 0 3.943102 -0.572113 0.491571 25 6 0 -2.836264 3.584666 -0.383314 26 6 0 5.139616 -0.645043 1.221754 27 6 0 3.982977 -0.109287 -0.832948 28 6 0 6.342533 -0.258831 0.652482 29 6 0 5.180510 0.278085 -1.414072 30 6 0 6.367937 0.206271 -0.671330 31 6 0 7.605673 0.603740 -1.263613 32 1 0 -1.531020 -2.008842 1.069246 33 1 0 -0.331478 1.063786 1.198735 34 1 0 -1.765592 0.383496 2.000916 35 1 0 -0.133808 -2.135199 -1.652081 36 1 0 -1.794021 -2.674815 -1.327279 37 1 0 -0.424453 -3.511205 -0.570288 38 1 0 -0.985480 1.225355 -1.277953 39 1 0 -2.686375 0.083320 -2.517773 40 1 0 -5.988713 -1.269657 0.918528 41 1 0 -5.088771 -0.202655 -3.151979 42 1 0 -3.687197 2.036017 2.224044 43 1 0 3.095209 -1.209220 3.239883 44 1 0 -2.900725 4.328101 -1.165731 45 1 0 5.137246 -1.017444 2.241142 46 1 0 3.057530 -0.055960 -1.396252 47 1 0 7.264161 -0.319581 1.222246 48 1 0 5.204172 0.637885 -2.437763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545655 4.266736 6.301764 0.000000 5 N 4.998353 3.468238 6.048739 2.944710 0.000000 6 N 2.562172 5.332733 8.687257 3.058255 4.821008 7 N 5.869805 4.596602 6.344605 2.787337 1.350837 8 N 7.094577 4.644460 5.845476 4.734562 2.188144 9 N 9.345231 12.817269 15.677242 9.421889 11.092356 10 C 3.815787 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395721 3.814246 12 C 3.593746 2.916440 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952739 4.110231 6.391111 2.829641 4.997052 15 C 1.749184 4.155660 7.834815 2.983042 4.293783 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233252 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255193 9.944588 4.298688 5.638623 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394373 4.115342 2.358425 4.140094 4.557674 21 C 5.884003 3.516147 5.730087 4.167395 1.340768 22 C 1.712529 6.013765 10.143941 5.040220 5.810424 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623804 11.078840 5.079813 6.603820 25 C 7.016584 5.125606 6.190772 3.986439 2.087555 26 C 4.702765 8.726347 12.394303 6.453842 7.753080 27 C 4.966843 8.027540 10.984719 4.782829 6.664789 28 C 6.077139 9.994842 13.481765 7.370020 8.774280 29 C 6.285550 9.388470 12.191969 5.954144 7.825364 30 C 6.759511 10.294925 13.392418 7.157992 8.808830 31 C 8.184059 11.681286 14.638995 8.382218 10.048891 32 H 2.797432 2.360922 6.092899 3.311163 4.052530 33 H 3.241595 3.883418 7.410409 2.565924 2.075255 34 H 3.293326 2.292751 6.379814 3.357263 2.058590 35 H 4.400726 4.958614 6.931765 2.533446 5.181144 36 H 4.822403 3.917926 5.456446 3.125658 5.120326 37 H 3.893449 4.631727 7.088363 3.854999 5.911124 38 H 5.145166 4.566462 6.340631 0.976646 2.465611 39 H 6.426973 4.495221 4.501525 2.331780 3.832904 40 H 6.972899 2.577328 2.611570 5.841835 5.044320 41 H 8.347080 5.199730 2.601008 4.762145 5.369177 42 H 5.780785 3.093187 5.749174 4.832931 2.128633 43 H 2.449400 6.824889 11.106590 6.073525 6.613364 44 H 7.958273 6.126309 6.627501 4.578610 3.128740 45 H 4.435313 8.713664 12.651276 6.959325 8.009147 46 H 4.893346 7.393262 10.047546 3.846615 5.986712 47 H 6.780769 10.862222 14.484346 8.413373 9.692515 48 H 7.109452 9.856411 12.292752 6.110993 8.123486 6 7 8 9 10 6 N 0.000000 7 N 5.117048 0.000000 8 N 6.985181 2.255322 0.000000 9 N 7.602970 10.708977 12.824994 0.000000 10 C 3.191192 2.945110 4.383095 10.308057 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556551 12 C 3.571873 2.419616 3.596777 10.385143 1.549792 13 C 4.631422 3.311420 4.125840 11.733436 1.531781 14 C 3.005307 5.365019 6.865233 10.069491 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501102 4.152255 4.297839 12.858911 2.570165 17 C 5.440792 3.592190 4.418239 12.085031 2.544930 18 C 1.375824 5.982559 7.793648 6.859204 4.382381 19 C 6.832218 5.042113 4.744792 14.146634 3.860735 20 C 6.783141 4.579431 4.853509 13.434332 3.840033 21 C 6.065424 2.199277 1.324117 12.360756 3.507281 22 C 2.314956 6.420919 7.943067 7.768020 4.753066 23 C 7.360812 5.196058 4.986826 14.384265 4.326840 24 C 2.448983 6.709297 8.678295 5.391741 5.484771 25 C 6.430917 1.323533 1.353615 11.832928 4.039373 26 C 3.734763 7.909832 9.799192 4.832231 6.781705 27 C 2.828006 6.495696 8.631852 4.832480 5.530430 28 C 4.870183 8.771805 10.742995 3.509818 7.876693 29 C 4.212114 7.515811 9.685666 3.509869 6.824009 30 C 5.063484 8.598200 10.693640 2.592090 7.897693 31 C 6.457880 9.732840 11.845648 1.163535 9.213924 32 H 3.327939 4.925409 5.933545 10.929997 2.141520 33 H 2.999288 2.717540 4.209053 9.418405 2.165571 34 H 4.022734 3.298841 3.917529 11.048325 2.202771 35 H 2.764374 5.292316 7.051413 9.268756 2.819080 36 H 4.039511 5.460190 6.747537 11.021569 2.763150 37 H 3.252157 6.374538 7.830156 10.137813 3.497059 38 H 3.752347 1.945283 4.033723 9.615212 1.929745 39 H 5.199039 3.496123 4.751788 11.357860 2.709179 40 H 7.576643 5.867182 5.274225 15.005309 4.724261 41 H 7.518819 5.168795 5.456925 13.820748 4.711589 42 H 6.403044 3.227062 2.154179 12.973119 3.908244 43 H 3.358837 7.255798 8.682536 7.738173 5.766166 44 H 7.142369 2.102567 2.149672 12.020047 4.873403 45 H 4.093858 8.330787 10.071752 5.636195 7.082062 46 H 2.452294 5.728015 7.917221 5.653431 4.738464 47 H 5.836963 9.733127 11.645962 3.491050 8.862080 48 H 4.845912 7.644473 9.863632 3.491083 7.148682 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827791 4.486793 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403991 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851631 5.829162 20 C 4.740688 4.792128 2.440265 4.674930 6.151900 21 C 4.803756 2.523866 3.402058 5.991563 5.401023 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074299 5.062673 2.795197 5.183403 6.522050 24 C 4.924530 5.527605 6.982573 5.318035 3.578027 25 C 5.570235 3.465695 4.006467 6.469735 6.135879 26 C 6.153960 6.680177 8.288255 6.583067 4.722115 27 C 5.200638 5.763020 6.971253 5.365777 4.115762 28 C 7.344213 7.806961 9.382601 7.655720 5.970262 29 C 6.562248 7.035169 8.236688 6.632475 5.501280 30 C 7.522310 7.964424 9.362817 7.679859 6.298498 31 C 8.895473 9.287144 10.656587 8.982937 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617988 34 H 2.745414 1.088793 2.861042 4.219342 3.076897 35 H 2.163962 4.187654 3.522283 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786056 3.728875 39 H 3.745912 3.881397 2.131157 3.614596 4.907355 40 H 5.161783 5.049963 3.426966 5.636455 6.479495 41 H 5.623864 5.704643 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711517 6.238388 5.568260 43 H 4.949662 5.364073 7.153253 5.830694 3.498206 44 H 6.419489 4.448443 4.798525 7.183221 6.978369 45 H 6.339646 6.867052 8.569994 6.883372 4.849154 46 H 4.546926 5.148259 6.111345 4.615964 3.708980 47 H 8.285550 8.718875 10.374730 8.627692 6.868256 48 H 7.027538 7.462785 8.476352 6.967887 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620440 6.751668 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090479 6.840305 4.147258 4.709980 22 C 6.648505 7.243156 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880878 7.709710 1.467739 9.232349 9.085538 25 C 4.602855 4.080718 7.279524 5.198142 4.728732 26 C 9.106614 9.076539 2.508201 10.473383 10.449399 27 C 8.053421 7.460773 2.478558 9.350506 8.835490 28 C 10.292959 10.057100 3.777476 11.649484 11.440003 29 C 9.369710 8.619468 3.758539 10.646531 9.979851 30 C 10.414126 9.856157 4.267154 11.731507 11.230773 31 C 11.753714 11.065002 5.695684 13.054160 12.426688 32 H 2.755102 3.856963 4.315350 3.989150 4.830247 33 H 4.123337 4.468702 3.612739 5.446804 5.718627 34 H 2.909168 4.161243 4.713612 4.189131 5.156045 35 H 4.550919 3.809536 4.075187 5.572611 4.968506 36 H 3.362235 2.986495 5.339827 4.149044 3.837181 37 H 4.552827 4.616813 4.323549 5.521910 5.572781 38 H 3.982394 2.866212 4.858416 5.029624 4.178671 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651536 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347963 4.591128 7.109864 3.980627 5.090040 43 H 7.567308 8.279007 2.219687 8.921907 9.548428 44 H 5.483621 4.605687 7.994916 5.958342 5.140058 45 H 9.245785 9.484208 2.740926 10.618021 10.833710 46 H 7.274575 6.487998 2.666022 8.525460 7.850855 47 H 11.234323 11.094272 4.655301 12.600676 12.476551 48 H 9.697000 8.688888 4.628180 10.915245 10.011792 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711892 8.835076 0.000000 24 C 7.860180 2.536349 9.745355 0.000000 25 C 2.089820 7.649745 5.229717 8.000253 0.000000 26 C 8.956388 3.029934 11.059105 1.403614 9.169588 27 C 7.983117 3.768192 9.669886 1.403619 7.768495 28 C 10.003410 4.411563 12.148239 2.425141 10.004782 29 C 9.138971 4.951278 10.892414 2.426002 8.732961 30 C 10.088559 5.212549 12.075852 2.799651 9.808865 31 C 11.323898 6.617402 13.335198 4.228206 10.894719 32 H 4.797844 4.233772 4.857105 5.688929 5.924604 33 H 3.247296 3.775274 6.101369 4.631229 3.889945 34 H 2.645779 4.497508 5.139778 5.981680 4.132600 35 H 6.304800 4.871530 5.719367 4.864121 6.452123 36 H 5.961841 5.803184 4.322956 6.375276 6.415485 37 H 6.876181 4.697761 5.948908 5.370414 7.496878 38 H 3.671118 5.579700 5.075997 5.536517 3.129238 39 H 4.554460 7.206531 3.375028 7.309973 4.103389 40 H 4.637617 8.530734 2.164087 9.965430 5.932721 41 H 5.520019 9.390064 2.146722 9.746111 5.204142 42 H 1.080769 6.922510 4.803404 8.247743 3.149717 43 H 7.584389 1.081201 9.807965 2.945853 8.443416 44 H 3.135163 8.478644 5.778293 8.578853 1.081215 45 H 9.135400 2.738640 11.322595 2.164555 9.573090 46 H 7.325053 4.028994 8.748640 2.148144 7.001215 47 H 10.886290 5.076644 13.148505 3.409853 10.947126 48 H 9.441268 5.892838 11.027362 3.411068 8.806412 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428556 32 H 6.810330 6.134396 8.076452 7.512758 8.386290 33 H 5.731797 4.911045 6.825697 6.150292 7.008183 34 H 7.024733 6.428038 8.244547 7.740903 8.563095 35 H 6.187770 4.660818 7.125642 5.841452 6.979760 36 H 7.661127 6.340347 8.715500 7.574380 8.680350 37 H 6.510389 5.573821 7.606919 6.818086 7.743798 38 H 6.874861 5.163803 7.721992 6.239814 7.448440 39 H 8.704063 6.881569 9.575425 7.946318 9.241484 40 H 11.149968 10.190620 12.375467 11.514689 12.545629 41 H 11.133066 9.363933 12.047896 10.426388 11.729322 42 H 9.279293 8.531066 10.408248 9.744867 10.622470 43 H 2.927583 4.311141 4.259460 5.312236 5.292632 44 H 9.750863 8.196738 10.477770 9.042713 10.155886 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323050 3.301018 0.000000 34 H 9.926039 2.578045 1.778475 0.000000 35 H 8.219018 3.061664 4.289491 4.727677 0.000000 36 H 9.955261 2.501203 4.743092 4.520062 1.775665 37 H 9.049663 2.483879 4.905979 4.855764 1.774301 38 H 8.613623 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310301 4.507692 4.621309 3.490966 40 H 13.895275 4.521077 6.125993 4.662535 6.452682 41 H 12.859436 5.808498 6.569964 6.159499 5.525946 42 H 11.905632 4.726896 3.641063 2.544244 6.711926 43 H 6.626657 5.172335 4.590754 5.263000 5.934248 44 H 11.147414 6.857701 4.779904 5.184215 7.047455 45 H 4.583086 6.842659 5.943490 7.047660 6.647599 46 H 4.597652 5.563022 4.412840 5.915773 3.817502 47 H 2.673696 8.957244 7.720621 9.090494 8.141755 48 H 2.673387 8.041585 6.636936 8.267054 6.066409 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133829 4.672215 2.394669 0.000000 40 H 4.961205 6.180784 6.006826 4.954205 0.000000 41 H 4.505162 6.274352 4.731616 2.501101 4.303187 42 H 6.195801 7.016086 4.496713 5.224892 4.234245 43 H 6.849197 5.674906 6.556677 8.261233 9.376032 44 H 7.091666 8.242645 3.647985 4.460059 6.724188 45 H 7.970129 6.712338 7.409584 9.223231 11.207135 46 H 5.513683 4.974449 4.242840 5.854028 9.416251 47 H 9.700405 8.515541 8.757534 10.637821 13.290356 48 H 7.821883 7.237667 6.324718 7.910415 11.839935 41 42 43 44 45 41 H 0.000000 42 H 5.989799 0.000000 43 H 10.432957 7.587128 0.000000 44 H 5.409296 4.166864 9.274836 0.000000 45 H 11.589696 9.337810 2.281267 10.236729 0.000000 46 H 8.334646 7.935631 4.777569 7.400942 4.298872 47 H 13.105055 11.246541 4.716193 11.429274 2.459457 48 H 10.351873 10.136254 6.332075 8.995839 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772001072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1229412164 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3242 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2534 996. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001256 -0.000001735 -0.000001386 2 9 0.000000842 -0.000001205 0.000001018 3 9 -0.000000658 0.000000886 0.000002688 4 8 -0.000000538 0.000000764 0.000000591 5 7 0.000000434 -0.000000558 0.000002276 6 7 0.000000158 -0.000000166 -0.000001376 7 7 -0.000000213 0.000000203 0.000002684 8 7 0.000000288 -0.000000450 0.000004004 9 7 -0.000000794 0.000001236 -0.000003403 10 6 -0.000000033 0.000000048 0.000000565 11 6 0.000000179 -0.000000225 -0.000000603 12 6 0.000000504 -0.000000737 0.000001202 13 6 -0.000000193 0.000000260 0.000001164 14 6 -0.000000385 0.000000558 -0.000001257 15 6 0.000000426 -0.000000615 -0.000001141 16 6 0.000000227 -0.000000374 0.000001374 17 6 -0.000000834 0.000001117 0.000001454 18 6 0.000000570 -0.000000689 -0.000001821 19 6 0.000000089 -0.000000173 0.000001841 20 6 -0.000000998 0.000001335 0.000002016 21 6 0.000000554 -0.000000892 0.000003185 22 6 0.000001154 -0.000001558 -0.000001975 23 6 -0.000000522 0.000000684 0.000002181 24 6 0.000000202 -0.000000302 -0.000002202 25 6 -0.000000222 0.000000199 0.000003748 26 6 0.000000574 -0.000000760 -0.000002824 27 6 -0.000000351 0.000000576 -0.000001888 28 6 0.000000335 -0.000000371 -0.000003129 29 6 -0.000000666 0.000000971 -0.000002206 30 6 -0.000000294 0.000000495 -0.000002814 31 6 -0.000000650 0.000000876 -0.000003102 32 1 0.000000529 -0.000000733 -0.000000576 33 1 0.000000560 -0.000000808 0.000000882 34 1 0.000000935 -0.000001350 0.000001115 35 1 -0.000000735 0.000001074 -0.000001320 36 1 -0.000000586 0.000000838 -0.000000892 37 1 -0.000000219 0.000000358 -0.000002083 38 1 -0.000000612 0.000000818 0.000001292 39 1 -0.000001167 0.000001614 0.000001337 40 1 0.000000455 -0.000000683 0.000001997 41 1 -0.000001458 0.000002003 0.000002279 42 1 0.000001023 -0.000001532 0.000003118 43 1 0.000001532 -0.000002114 -0.000002210 44 1 -0.000000583 0.000000709 0.000004244 45 1 0.000001078 -0.000001432 -0.000003034 46 1 -0.000000635 0.000000939 -0.000001443 47 1 0.000000579 -0.000000741 -0.000003582 48 1 -0.000001135 0.000001644 -0.000001985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004244 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000010 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 96 DE= -2.09D-11 DEPred=-2.10D-11 R= 9.95D-01 Trust test= 9.95D-01 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00155 0.00236 0.00329 0.00354 0.00633 Eigenvalues --- 0.00675 0.01019 0.01239 0.01484 0.01541 Eigenvalues --- 0.01822 0.01910 0.01921 0.02050 0.02063 Eigenvalues --- 0.02124 0.02130 0.02162 0.02171 0.02177 Eigenvalues --- 0.02183 0.02197 0.02204 0.02222 0.02230 Eigenvalues --- 0.02245 0.02256 0.02270 0.02278 0.02440 Eigenvalues --- 0.02486 0.02511 0.02774 0.03286 0.04060 Eigenvalues --- 0.04906 0.05121 0.05434 0.05618 0.05663 Eigenvalues --- 0.05682 0.05965 0.06281 0.06699 0.06977 Eigenvalues --- 0.07882 0.08513 0.08829 0.09209 0.12507 Eigenvalues --- 0.13911 0.14813 0.15608 0.15969 0.15994 Eigenvalues --- 0.16000 0.16004 0.16007 0.16013 0.16031 Eigenvalues --- 0.16050 0.16102 0.16197 0.16338 0.17302 Eigenvalues --- 0.17941 0.20343 0.21020 0.21917 0.22021 Eigenvalues --- 0.22526 0.22773 0.23089 0.23923 0.24247 Eigenvalues --- 0.24508 0.24772 0.24980 0.25010 0.25262 Eigenvalues --- 0.25503 0.25846 0.26177 0.26464 0.27576 Eigenvalues --- 0.28129 0.28716 0.30859 0.32090 0.32257 Eigenvalues --- 0.33114 0.33681 0.34283 0.34447 0.34453 Eigenvalues --- 0.34573 0.34726 0.34895 0.35225 0.35342 Eigenvalues --- 0.35370 0.35402 0.35470 0.35548 0.35577 Eigenvalues --- 0.35726 0.35938 0.35981 0.36215 0.36403 Eigenvalues --- 0.37787 0.40953 0.42063 0.42349 0.42622 Eigenvalues --- 0.43484 0.44682 0.45138 0.45765 0.46045 Eigenvalues --- 0.46570 0.46660 0.47176 0.47444 0.47777 Eigenvalues --- 0.49074 0.49426 0.49723 0.50168 0.52460 Eigenvalues --- 0.53345 0.54008 0.55397 0.56555 0.61253 Eigenvalues --- 0.63334 0.66960 1.26234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-6.65692176D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55328009D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 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-3.14085 D83 3.13572 -0.00000 0.00000 -0.00000 -0.00000 3.13572 D84 -0.00595 0.00000 0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13051 0.00000 0.00000 0.00000 0.00000 3.13051 D88 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D89 -2.96777 0.00000 0.00000 0.00000 0.00000 -2.96776 D90 0.17586 0.00000 0.00000 0.00000 0.00000 0.17586 D91 0.18838 0.00000 0.00000 0.00000 0.00000 0.18839 D92 -2.95117 0.00000 0.00000 0.00000 0.00000 -2.95117 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13173 -0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 0.00000 0.00000 0.02244 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12118 -0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-5.993619D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632913 2.627162 2 9 0 -3.562643 -1.018304 1.751371 3 9 0 -6.953614 -0.906260 -1.480890 4 8 0 -0.769908 0.275712 -1.203489 5 7 0 -2.138941 1.986193 0.764078 6 7 0 1.556365 -1.068367 0.257617 7 7 0 -1.855383 2.696719 -0.349253 8 7 0 -3.726558 3.486154 0.631548 9 7 0 8.613724 0.927758 -1.745961 10 6 0 -1.497854 -0.216108 -0.101699 11 6 0 -0.873059 -1.582476 0.305146 12 6 0 -1.381969 0.793747 1.068180 13 6 0 -2.971752 -0.418649 -0.466330 14 6 0 -0.802271 -2.536187 -0.888774 15 6 0 0.489349 -1.405871 0.914315 16 6 0 -3.934341 -0.803531 0.467700 17 6 0 -3.417780 -0.208112 -1.772175 18 6 0 2.655958 -0.964148 1.077937 19 6 0 -5.274487 -0.974052 0.158761 20 6 0 -4.752331 -0.368043 -2.134224 21 6 0 -3.261086 2.458886 1.325337 22 6 0 2.411910 -1.233578 2.402324 23 6 0 -5.660338 -0.748622 -1.156073 24 6 0 3.943102 -0.572113 0.491570 25 6 0 -2.836265 3.584666 -0.383315 26 6 0 5.139617 -0.645045 1.221753 27 6 0 3.982977 -0.109285 -0.832947 28 6 0 6.342534 -0.258833 0.652481 29 6 0 5.180510 0.278086 -1.414071 30 6 0 6.367937 0.206270 -0.671330 31 6 0 7.605673 0.603739 -1.263613 32 1 0 -1.531020 -2.008842 1.069246 33 1 0 -0.331478 1.063787 1.198736 34 1 0 -1.765593 0.383497 2.000916 35 1 0 -0.133808 -2.135198 -1.652081 36 1 0 -1.794020 -2.674815 -1.327278 37 1 0 -0.424453 -3.511204 -0.570288 38 1 0 -0.985480 1.225355 -1.277953 39 1 0 -2.686375 0.083321 -2.517773 40 1 0 -5.988713 -1.269658 0.918527 41 1 0 -5.088771 -0.202655 -3.151979 42 1 0 -3.687198 2.036017 2.224043 43 1 0 3.095209 -1.209219 3.239883 44 1 0 -2.900726 4.328101 -1.165732 45 1 0 5.137247 -1.017448 2.241140 46 1 0 3.057530 -0.055956 -1.396250 47 1 0 7.264162 -0.319586 1.222245 48 1 0 5.204172 0.637888 -2.437762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545655 4.266736 6.301764 0.000000 5 N 4.998353 3.468238 6.048739 2.944710 0.000000 6 N 2.562172 5.332734 8.687257 3.058255 4.821009 7 N 5.869805 4.596602 6.344605 2.787337 1.350837 8 N 7.094577 4.644460 5.845475 4.734562 2.188144 9 N 9.345231 12.817270 15.677242 9.421889 11.092357 10 C 3.815787 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395721 3.814246 12 C 3.593746 2.916440 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952739 4.110230 6.391111 2.829641 4.997052 15 C 1.749184 4.155660 7.834814 2.983042 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233252 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255193 9.944588 4.298688 5.638624 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394373 4.115342 2.358425 4.140094 4.557674 21 C 5.884003 3.516147 5.730086 4.167395 1.340768 22 C 1.712529 6.013765 10.143941 5.040220 5.810424 23 C 7.505944 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623804 11.078840 5.079813 6.603821 25 C 7.016584 5.125606 6.190772 3.986438 2.087555 26 C 4.702765 8.726347 12.394303 6.453842 7.753082 27 C 4.966843 8.027540 10.984718 4.782828 6.664789 28 C 6.077139 9.994843 13.481765 7.370020 8.774282 29 C 6.285550 9.388470 12.191969 5.954144 7.825365 30 C 6.759511 10.294925 13.392418 7.157993 8.808831 31 C 8.184058 11.681286 14.638995 8.382218 10.048892 32 H 2.797432 2.360922 6.092899 3.311163 4.052530 33 H 3.241594 3.883418 7.410409 2.565924 2.075255 34 H 3.293327 2.292751 6.379813 3.357263 2.058590 35 H 4.400726 4.958613 6.931764 2.533446 5.181144 36 H 4.822403 3.917925 5.456445 3.125658 5.120326 37 H 3.893449 4.631727 7.088363 3.854999 5.911124 38 H 5.145166 4.566462 6.340631 0.976646 2.465611 39 H 6.426973 4.495221 4.501525 2.331780 3.832904 40 H 6.972900 2.577328 2.611570 5.841835 5.044320 41 H 8.347080 5.199730 2.601008 4.762145 5.369177 42 H 5.780785 3.093187 5.749173 4.832931 2.128633 43 H 2.449400 6.824889 11.106590 6.073525 6.613365 44 H 7.958273 6.126309 6.627500 4.578609 3.128740 45 H 4.435313 8.713665 12.651276 6.959326 8.009150 46 H 4.893346 7.393262 10.047546 3.846615 5.986711 47 H 6.780769 10.862223 14.484347 8.413373 9.692517 48 H 7.109452 9.856411 12.292752 6.110993 8.123485 6 7 8 9 10 6 N 0.000000 7 N 5.117048 0.000000 8 N 6.985181 2.255322 0.000000 9 N 7.602970 10.708978 12.824995 0.000000 10 C 3.191192 2.945110 4.383095 10.308057 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556551 12 C 3.571874 2.419616 3.596777 10.385144 1.549792 13 C 4.631422 3.311420 4.125840 11.733436 1.531781 14 C 3.005307 5.365019 6.865233 10.069490 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501102 4.152256 4.297839 12.858911 2.570165 17 C 5.440792 3.592190 4.418238 12.085031 2.544930 18 C 1.375824 5.982559 7.793649 6.859204 4.382381 19 C 6.832218 5.042113 4.744791 14.146634 3.860735 20 C 6.783141 4.579431 4.853508 13.434332 3.840033 21 C 6.065424 2.199277 1.324117 12.360758 3.507281 22 C 2.314956 6.420920 7.943067 7.768020 4.753066 23 C 7.360812 5.196058 4.986825 14.384265 4.326840 24 C 2.448983 6.709298 8.678296 5.391741 5.484771 25 C 6.430918 1.323533 1.353615 11.832929 4.039373 26 C 3.734763 7.909834 9.799194 4.832231 6.781706 27 C 2.828006 6.495696 8.631852 4.832480 5.530430 28 C 4.870182 8.771807 10.742997 3.509818 7.876694 29 C 4.212114 7.515811 9.685666 3.509869 6.824009 30 C 5.063484 8.598201 10.693642 2.592090 7.897694 31 C 6.457880 9.732841 11.845650 1.163535 9.213925 32 H 3.327939 4.925409 5.933544 10.929997 2.141520 33 H 2.999289 2.717540 4.209054 9.418407 2.165571 34 H 4.022735 3.298842 3.917530 11.048326 2.202771 35 H 2.764374 5.292316 7.051412 9.268756 2.819080 36 H 4.039511 5.460190 6.747536 11.021568 2.763150 37 H 3.252157 6.374538 7.830155 10.137812 3.497059 38 H 3.752347 1.945282 4.033722 9.615212 1.929745 39 H 5.199039 3.496122 4.751787 11.357860 2.709179 40 H 7.576643 5.867182 5.274225 15.005309 4.724261 41 H 7.518819 5.168795 5.456924 13.820748 4.711589 42 H 6.403044 3.227062 2.154179 12.973120 3.908244 43 H 3.358837 7.255798 8.682537 7.738172 5.766166 44 H 7.142369 2.102566 2.149672 12.020048 4.873402 45 H 4.093858 8.330789 10.071756 5.636195 7.082062 46 H 2.452295 5.728013 7.917219 5.653431 4.738463 47 H 5.836962 9.733129 11.645966 3.491050 8.862080 48 H 4.845912 7.644473 9.863631 3.491083 7.148682 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892028 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827791 4.486793 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403992 5.861181 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851630 5.829162 20 C 4.740688 4.792128 2.440265 4.674930 6.151900 21 C 4.803756 2.523866 3.402057 5.991562 5.401023 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074299 5.062672 2.795197 5.183402 6.522050 24 C 4.924530 5.527606 6.982573 5.318035 3.578027 25 C 5.570234 3.465695 4.006467 6.469734 6.135879 26 C 6.153959 6.680178 8.288255 6.583067 4.722115 27 C 5.200638 5.763020 6.971253 5.365777 4.115763 28 C 7.344213 7.806963 9.382601 7.655719 5.970262 29 C 6.562248 7.035169 8.236688 6.632476 5.501281 30 C 7.522310 7.964425 9.362817 7.679859 6.298498 31 C 8.895473 9.287145 10.656588 8.982937 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617988 34 H 2.745415 1.088793 2.861042 4.219342 3.076898 35 H 2.163962 4.187654 3.522282 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786057 3.728875 39 H 3.745913 3.881397 2.131157 3.614596 4.907355 40 H 5.161783 5.049963 3.426966 5.636454 6.479495 41 H 5.623864 5.704643 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711516 6.238388 5.568260 43 H 4.949662 5.364074 7.153253 5.830694 3.498206 44 H 6.419488 4.448443 4.798525 7.183221 6.978369 45 H 6.339646 6.867054 8.569995 6.883371 4.849154 46 H 4.546927 5.148258 6.111345 4.615965 3.708980 47 H 8.285550 8.718877 10.374731 8.627691 6.868256 48 H 7.027538 7.462785 8.476352 6.967888 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620441 6.751668 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090478 6.840306 4.147258 4.709979 22 C 6.648505 7.243156 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880878 7.709710 1.467739 9.232349 9.085538 25 C 4.602855 4.080717 7.279525 5.198142 4.728732 26 C 9.106614 9.076539 2.508201 10.473383 10.449399 27 C 8.053421 7.460773 2.478558 9.350506 8.835490 28 C 10.292959 10.057100 3.777476 11.649484 11.440003 29 C 9.369710 8.619468 3.758539 10.646531 9.979851 30 C 10.414127 9.856158 4.267154 11.731507 11.230773 31 C 11.753714 11.065002 5.695683 13.054160 12.426689 32 H 2.755102 3.856963 4.315350 3.989150 4.830247 33 H 4.123337 4.468702 3.612740 5.446804 5.718627 34 H 2.909168 4.161242 4.713613 4.189130 5.156045 35 H 4.550919 3.809535 4.075187 5.572611 4.968506 36 H 3.362235 2.986495 5.339827 4.149043 3.837181 37 H 4.552827 4.616813 4.323548 5.521910 5.572781 38 H 3.982394 2.866212 4.858417 5.029624 4.178670 39 H 3.355141 1.084345 6.524327 3.870426 2.149189 40 H 2.154289 3.869942 8.651536 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347962 4.591127 7.109865 3.980626 5.090039 43 H 7.567309 8.279007 2.219687 8.921907 9.548428 44 H 5.483622 4.605686 7.994916 5.958343 5.140057 45 H 9.245786 9.484208 2.740926 10.618022 10.833710 46 H 7.274575 6.487998 2.666022 8.525460 7.850855 47 H 11.234323 11.094272 4.655301 12.600676 12.476551 48 H 9.697000 8.688888 4.628180 10.915245 10.011792 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711891 8.835076 0.000000 24 C 7.860182 2.536349 9.745355 0.000000 25 C 2.089819 7.649746 5.229716 8.000254 0.000000 26 C 8.956390 3.029934 11.059105 1.403614 9.169590 27 C 7.983117 3.768192 9.669886 1.403619 7.768495 28 C 10.003412 4.411563 12.148239 2.425141 10.004784 29 C 9.138971 4.951278 10.892414 2.426002 8.732961 30 C 10.088561 5.212549 12.075852 2.799651 9.808866 31 C 11.323899 6.617402 13.335198 4.228206 10.894720 32 H 4.797844 4.233772 4.857105 5.688929 5.924604 33 H 3.247296 3.775274 6.101369 4.631230 3.889945 34 H 2.645779 4.497509 5.139778 5.981681 4.132600 35 H 6.304800 4.871530 5.719367 4.864121 6.452123 36 H 5.961840 5.803184 4.322956 6.375276 6.415485 37 H 6.876181 4.697761 5.948908 5.370413 7.496878 38 H 3.671117 5.579700 5.075997 5.536518 3.129238 39 H 4.554460 7.206531 3.375028 7.309973 4.103389 40 H 4.637616 8.530734 2.164087 9.965431 5.932722 41 H 5.520018 9.390064 2.146722 9.746111 5.204142 42 H 1.080769 6.922511 4.803403 8.247744 3.149717 43 H 7.584390 1.081201 9.807965 2.945852 8.443416 44 H 3.135163 8.478644 5.778293 8.578854 1.081215 45 H 9.135403 2.738640 11.322595 2.164555 9.573093 46 H 7.325052 4.028993 8.748640 2.148144 7.001213 47 H 10.886293 5.076644 13.148505 3.409853 10.947129 48 H 9.441268 5.892838 11.027362 3.411068 8.806411 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810330 6.134397 8.076452 7.512758 8.386290 33 H 5.731799 4.911045 6.825699 6.150293 7.008185 34 H 7.024735 6.428038 8.244549 7.740904 8.563096 35 H 6.187769 4.660819 7.125641 5.841453 6.979759 36 H 7.661126 6.340348 8.715499 7.574380 8.680350 37 H 6.510388 5.573822 7.606917 6.818087 7.743797 38 H 6.874862 5.163803 7.721993 6.239814 7.448441 39 H 8.704063 6.881569 9.575425 7.946318 9.241484 40 H 11.149969 10.190620 12.375467 11.514689 12.545629 41 H 11.133066 9.363933 12.047896 10.426388 11.729322 42 H 9.279296 8.531067 10.408250 9.744867 10.622472 43 H 2.927583 4.311140 4.259460 5.312235 5.292631 44 H 9.750865 8.196738 10.477772 9.042713 10.155887 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323051 3.301017 0.000000 34 H 9.926040 2.578045 1.778475 0.000000 35 H 8.219018 3.061664 4.289491 4.727677 0.000000 36 H 9.955260 2.501203 4.743092 4.520062 1.775665 37 H 9.049662 2.483879 4.905980 4.855764 1.774301 38 H 8.613624 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310301 4.507692 4.621309 3.490966 40 H 13.895276 4.521077 6.125993 4.662535 6.452681 41 H 12.859436 5.808498 6.569964 6.159498 5.525945 42 H 11.905633 4.726896 3.641063 2.544244 6.711926 43 H 6.626657 5.172335 4.590754 5.263000 5.934248 44 H 11.147415 6.857701 4.779904 5.184215 7.047454 45 H 4.583086 6.842658 5.943492 7.047662 6.647598 46 H 4.597652 5.563023 4.412840 5.915773 3.817504 47 H 2.673696 8.957244 7.720624 9.090496 8.141754 48 H 2.673387 8.041585 6.636936 8.267054 6.066410 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133829 4.672216 2.394669 0.000000 40 H 4.961205 6.180784 6.006826 4.954205 0.000000 41 H 4.505162 6.274352 4.731616 2.501101 4.303187 42 H 6.195800 7.016085 4.496713 5.224891 4.234245 43 H 6.849197 5.674906 6.556677 8.261233 9.376032 44 H 7.091666 8.242645 3.647984 4.460058 6.724188 45 H 7.970128 6.712335 7.409586 9.223231 11.207135 46 H 5.513684 4.974450 4.242839 5.854028 9.416250 47 H 9.700404 8.515539 8.757535 10.637821 13.290356 48 H 7.821884 7.237668 6.324718 7.910415 11.839935 41 42 43 44 45 41 H 0.000000 42 H 5.989797 0.000000 43 H 10.432957 7.587129 0.000000 44 H 5.409295 4.166864 9.274836 0.000000 45 H 11.589696 9.337814 2.281267 10.236732 0.000000 46 H 8.334645 7.935630 4.777569 7.400940 4.298872 47 H 13.105055 11.246544 4.716193 11.429277 2.459457 48 H 10.351873 10.136254 6.332075 8.995838 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1771917817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1229328889 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3188 638. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3092 1663. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 1 cycles NFock= 1 Conv=0.68D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001287 -0.000001743 -0.000001370 2 9 0.000000839 -0.000001200 0.000001037 3 9 -0.000000706 0.000000891 0.000002679 4 8 -0.000000555 0.000000756 0.000000594 5 7 0.000000134 -0.000000505 0.000002496 6 7 0.000000019 -0.000000175 -0.000001440 7 7 -0.000000087 0.000000127 0.000002566 8 7 0.000000324 -0.000000613 0.000004234 9 7 -0.000000823 0.000001226 -0.000003389 10 6 -0.000000084 0.000000021 0.000000554 11 6 0.000000130 -0.000000228 -0.000000625 12 6 0.000000526 -0.000000763 0.000001185 13 6 -0.000000274 0.000000246 0.000001138 14 6 -0.000000381 0.000000572 -0.000001269 15 6 0.000000580 -0.000000586 -0.000001185 16 6 0.000000286 -0.000000335 0.000001221 17 6 -0.000000745 0.000001095 0.000001587 18 6 0.000000403 -0.000000710 -0.000001880 19 6 0.000000130 -0.000000172 0.000001911 20 6 -0.000000938 0.000001353 0.000001972 21 6 0.000000631 -0.000000876 0.000003129 22 6 0.000001112 -0.000001606 -0.000001776 23 6 -0.000000558 0.000000670 0.000002214 24 6 0.000000328 -0.000000286 -0.000002173 25 6 -0.000000257 0.000000307 0.000003667 26 6 0.000000723 -0.000000719 -0.000002733 27 6 -0.000000359 0.000000580 -0.000002067 28 6 0.000000294 -0.000000264 -0.000003280 29 6 -0.000000433 0.000000930 -0.000002139 30 6 -0.000000218 0.000000529 -0.000002868 31 6 -0.000000843 0.000000817 -0.000003011 32 1 0.000000542 -0.000000735 -0.000000574 33 1 0.000000569 -0.000000799 0.000000883 34 1 0.000000951 -0.000001332 0.000001094 35 1 -0.000000746 0.000001062 -0.000001302 36 1 -0.000000567 0.000000841 -0.000000885 37 1 -0.000000220 0.000000356 -0.000002083 38 1 -0.000000596 0.000000817 0.000001284 39 1 -0.000001188 0.000001604 0.000001340 40 1 0.000000445 -0.000000679 0.000001993 41 1 -0.000001476 0.000002004 0.000002260 42 1 0.000001077 -0.000001478 0.000003014 43 1 0.000001550 -0.000002111 -0.000002203 44 1 -0.000000576 0.000000735 0.000004209 45 1 0.000001047 -0.000001407 -0.000003034 46 1 -0.000000674 0.000000900 -0.000001443 47 1 0.000000545 -0.000000719 -0.000003561 48 1 -0.000001166 0.000001602 -0.000001967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004234 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000069 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 97 Trust test= 0.00D+00 RLast= 4.40D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00084 0.00249 0.00352 0.00426 0.00651 Eigenvalues --- 0.00672 0.01022 0.01252 0.01472 0.01547 Eigenvalues --- 0.01828 0.01910 0.01930 0.02053 0.02064 Eigenvalues --- 0.02123 0.02130 0.02164 0.02178 0.02178 Eigenvalues --- 0.02186 0.02197 0.02205 0.02222 0.02236 Eigenvalues --- 0.02245 0.02256 0.02270 0.02279 0.02416 Eigenvalues --- 0.02504 0.02514 0.02776 0.03266 0.04066 Eigenvalues --- 0.04915 0.05109 0.05473 0.05626 0.05665 Eigenvalues --- 0.05681 0.05957 0.06292 0.06710 0.06988 Eigenvalues --- 0.07889 0.08524 0.08839 0.09219 0.12514 Eigenvalues --- 0.14338 0.14821 0.15545 0.15974 0.15999 Eigenvalues --- 0.16000 0.16006 0.16007 0.16012 0.16035 Eigenvalues --- 0.16057 0.16110 0.16211 0.16329 0.17264 Eigenvalues --- 0.17969 0.20344 0.21026 0.21893 0.22050 Eigenvalues --- 0.22548 0.22785 0.23190 0.23969 0.24262 Eigenvalues --- 0.24509 0.24768 0.24990 0.25010 0.25283 Eigenvalues --- 0.25466 0.25875 0.26216 0.26655 0.27690 Eigenvalues --- 0.28120 0.28709 0.30898 0.32126 0.32381 Eigenvalues --- 0.33113 0.33756 0.34292 0.34452 0.34469 Eigenvalues --- 0.34572 0.34752 0.34889 0.35288 0.35339 Eigenvalues --- 0.35373 0.35411 0.35471 0.35551 0.35623 Eigenvalues --- 0.35721 0.35939 0.35994 0.36216 0.36441 Eigenvalues --- 0.37921 0.41149 0.42069 0.42357 0.42954 Eigenvalues --- 0.43495 0.44703 0.45190 0.45910 0.46086 Eigenvalues --- 0.46588 0.46824 0.47333 0.47485 0.47815 Eigenvalues --- 0.49344 0.49517 0.49861 0.50255 0.52451 Eigenvalues --- 0.53588 0.54026 0.55841 0.56709 0.61375 Eigenvalues --- 0.63371 0.67188 1.26354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-8.77362106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.00925 0.99075 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 -0.00000 0.00000 -0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 -0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 0.00000 -0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 -0.00000 0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 0.00000 0.00000 2.63691 R25 2.63784 -0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04912 -0.00000 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D43 1.21239 -0.00000 0.00000 -0.00000 -0.00000 1.21239 D44 -0.89788 -0.00000 0.00000 -0.00000 -0.00000 -0.89788 D45 -0.88608 0.00000 0.00000 -0.00000 0.00000 -0.88608 D46 -2.96718 0.00000 0.00000 -0.00000 -0.00000 -2.96718 D47 1.20573 0.00000 0.00000 -0.00000 -0.00000 1.20573 D48 -3.05714 0.00000 0.00000 -0.00000 0.00000 -3.05714 D49 0.07309 0.00000 0.00000 -0.00000 -0.00000 0.07309 D50 1.15562 -0.00000 0.00000 -0.00000 0.00000 1.15562 D51 -1.99733 -0.00000 0.00000 -0.00000 -0.00000 -1.99733 D52 -0.95590 0.00000 0.00000 -0.00000 0.00000 -0.95590 D53 2.17433 0.00000 0.00000 -0.00000 -0.00000 2.17433 D54 1.11578 -0.00000 0.00000 -0.00000 0.00000 1.11578 D55 -0.98278 -0.00000 0.00000 -0.00000 0.00000 -0.98278 D56 -3.07506 -0.00000 0.00000 -0.00000 0.00000 -3.07506 D57 -1.05358 0.00000 0.00000 -0.00000 0.00000 -1.05358 D58 3.13104 0.00000 0.00000 -0.00000 0.00000 3.13104 D59 1.03877 0.00000 0.00000 -0.00000 0.00000 1.03877 D60 -3.12177 -0.00000 0.00000 -0.00000 0.00000 -3.12177 D61 1.06285 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0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 -0.00000 0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 -0.00000 0.00000 0.00000 -0.00249 D100 3.13916 0.00000 -0.00000 0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 -0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 -0.00000 -0.00000 -0.00000 0.02244 D103 0.00784 0.00000 -0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 -0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 0.00000 -0.00452 D107 -0.00616 0.00000 0.00000 -0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 -0.00000 0.00000 3.13905 D109 -0.00425 -0.00000 -0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 0.00000 0.00000 0.00000 0.00000 3.12493 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D115 3.13886 -0.00000 -0.00000 0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 -0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.648819D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632913 2.627161 2 9 0 -3.562643 -1.018304 1.751371 3 9 0 -6.953615 -0.906259 -1.480890 4 8 0 -0.769908 0.275712 -1.203489 5 7 0 -2.138941 1.986193 0.764079 6 7 0 1.556365 -1.068367 0.257617 7 7 0 -1.855383 2.696719 -0.349253 8 7 0 -3.726558 3.486154 0.631549 9 7 0 8.613724 0.927758 -1.745961 10 6 0 -1.497854 -0.216108 -0.101699 11 6 0 -0.873059 -1.582476 0.305146 12 6 0 -1.381969 0.793747 1.068180 13 6 0 -2.971752 -0.418649 -0.466330 14 6 0 -0.802271 -2.536187 -0.888774 15 6 0 0.489349 -1.405871 0.914314 16 6 0 -3.934341 -0.803531 0.467700 17 6 0 -3.417780 -0.208111 -1.772175 18 6 0 2.655958 -0.964148 1.077937 19 6 0 -5.274487 -0.974052 0.158761 20 6 0 -4.752331 -0.368043 -2.134224 21 6 0 -3.261086 2.458886 1.325338 22 6 0 2.411910 -1.233579 2.402324 23 6 0 -5.660338 -0.748622 -1.156073 24 6 0 3.943102 -0.572113 0.491570 25 6 0 -2.836265 3.584666 -0.383314 26 6 0 5.139616 -0.645043 1.221754 27 6 0 3.982978 -0.109287 -0.832948 28 6 0 6.342534 -0.258831 0.652481 29 6 0 5.180510 0.278085 -1.414072 30 6 0 6.367937 0.206270 -0.671330 31 6 0 7.605673 0.603739 -1.263613 32 1 0 -1.531020 -2.008842 1.069246 33 1 0 -0.331478 1.063787 1.198736 34 1 0 -1.765593 0.383496 2.000916 35 1 0 -0.133808 -2.135198 -1.652081 36 1 0 -1.794020 -2.674815 -1.327279 37 1 0 -0.424453 -3.511204 -0.570288 38 1 0 -0.985480 1.225356 -1.277952 39 1 0 -2.686375 0.083321 -2.517773 40 1 0 -5.988713 -1.269658 0.918527 41 1 0 -5.088771 -0.202655 -3.151979 42 1 0 -3.687198 2.036017 2.224043 43 1 0 3.095209 -1.209219 3.239883 44 1 0 -2.900726 4.328101 -1.165731 45 1 0 5.137246 -1.017445 2.241141 46 1 0 3.057530 -0.055960 -1.396252 47 1 0 7.264162 -0.319582 1.222246 48 1 0 5.204172 0.637885 -2.437763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545655 4.266736 6.301764 0.000000 5 N 4.998353 3.468238 6.048739 2.944710 0.000000 6 N 2.562172 5.332734 8.687257 3.058255 4.821009 7 N 5.869805 4.596602 6.344605 2.787337 1.350837 8 N 7.094577 4.644460 5.845476 4.734562 2.188144 9 N 9.345231 12.817270 15.677242 9.421889 11.092357 10 C 3.815787 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395721 3.814246 12 C 3.593746 2.916440 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952739 4.110230 6.391111 2.829641 4.997052 15 C 1.749184 4.155660 7.834814 2.983042 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233252 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255193 9.944588 4.298688 5.638624 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394373 4.115342 2.358425 4.140094 4.557674 21 C 5.884003 3.516148 5.730086 4.167395 1.340768 22 C 1.712529 6.013765 10.143941 5.040220 5.810424 23 C 7.505944 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623804 11.078840 5.079813 6.603820 25 C 7.016584 5.125606 6.190772 3.986439 2.087555 26 C 4.702765 8.726347 12.394303 6.453842 7.753081 27 C 4.966843 8.027541 10.984719 4.782829 6.664790 28 C 6.077139 9.994843 13.481765 7.370020 8.774281 29 C 6.285550 9.388471 12.191969 5.954144 7.825365 30 C 6.759511 10.294925 13.392418 7.157993 8.808831 31 C 8.184058 11.681286 14.638994 8.382218 10.048892 32 H 2.797432 2.360922 6.092899 3.311163 4.052530 33 H 3.241594 3.883418 7.410409 2.565924 2.075255 34 H 3.293326 2.292751 6.379813 3.357263 2.058590 35 H 4.400726 4.958614 6.931764 2.533446 5.181144 36 H 4.822403 3.917925 5.456446 3.125658 5.120326 37 H 3.893450 4.631727 7.088363 3.854999 5.911124 38 H 5.145166 4.566462 6.340631 0.976646 2.465611 39 H 6.426973 4.495221 4.501525 2.331780 3.832904 40 H 6.972899 2.577328 2.611570 5.841835 5.044320 41 H 8.347080 5.199730 2.601008 4.762145 5.369177 42 H 5.780785 3.093187 5.749174 4.832931 2.128633 43 H 2.449400 6.824889 11.106590 6.073525 6.613365 44 H 7.958273 6.126309 6.627500 4.578610 3.128740 45 H 4.435313 8.713664 12.651276 6.959325 8.009148 46 H 4.893346 7.393262 10.047547 3.846615 5.986713 47 H 6.780769 10.862223 14.484346 8.413373 9.692516 48 H 7.109452 9.856412 12.292752 6.110993 8.123487 6 7 8 9 10 6 N 0.000000 7 N 5.117048 0.000000 8 N 6.985181 2.255322 0.000000 9 N 7.602970 10.708978 12.824995 0.000000 10 C 3.191192 2.945110 4.383095 10.308057 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556551 12 C 3.571874 2.419616 3.596777 10.385144 1.549792 13 C 4.631422 3.311420 4.125840 11.733436 1.531781 14 C 3.005307 5.365019 6.865233 10.069490 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501102 4.152256 4.297839 12.858911 2.570165 17 C 5.440792 3.592190 4.418238 12.085031 2.544930 18 C 1.375824 5.982559 7.793649 6.859204 4.382381 19 C 6.832218 5.042113 4.744792 14.146634 3.860735 20 C 6.783141 4.579431 4.853508 13.434332 3.840033 21 C 6.065424 2.199277 1.324117 12.360758 3.507281 22 C 2.314956 6.420919 7.943067 7.768020 4.753066 23 C 7.360813 5.196058 4.986825 14.384265 4.326840 24 C 2.448983 6.709298 8.678296 5.391741 5.484771 25 C 6.430918 1.323533 1.353615 11.832929 4.039373 26 C 3.734763 7.909833 9.799193 4.832231 6.781706 27 C 2.828006 6.495697 8.631853 4.832480 5.530430 28 C 4.870183 8.771806 10.742996 3.509818 7.876693 29 C 4.212114 7.515812 9.685667 3.509869 6.824009 30 C 5.063484 8.598201 10.693642 2.592090 7.897693 31 C 6.457880 9.732841 11.845650 1.163535 9.213925 32 H 3.327939 4.925409 5.933544 10.929997 2.141520 33 H 2.999289 2.717540 4.209053 9.418407 2.165571 34 H 4.022735 3.298842 3.917529 11.048326 2.202771 35 H 2.764374 5.292316 7.051413 9.268756 2.819080 36 H 4.039511 5.460190 6.747536 11.021568 2.763150 37 H 3.252157 6.374538 7.830156 10.137812 3.497059 38 H 3.752347 1.945282 4.033722 9.615212 1.929745 39 H 5.199040 3.496122 4.751787 11.357860 2.709179 40 H 7.576643 5.867182 5.274225 15.005309 4.724261 41 H 7.518819 5.168795 5.456924 13.820748 4.711589 42 H 6.403044 3.227062 2.154179 12.973120 3.908244 43 H 3.358837 7.255798 8.682537 7.738173 5.766166 44 H 7.142369 2.102566 2.149672 12.020048 4.873402 45 H 4.093858 8.330787 10.071753 5.636195 7.082062 46 H 2.452294 5.728016 7.917222 5.653431 4.738464 47 H 5.836963 9.733128 11.645964 3.491050 8.862080 48 H 4.845912 7.644474 9.863633 3.491083 7.148682 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827791 4.486793 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403992 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851630 5.829162 20 C 4.740688 4.792128 2.440265 4.674930 6.151900 21 C 4.803756 2.523866 3.402058 5.991562 5.401023 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074299 5.062672 2.795197 5.183402 6.522050 24 C 4.924530 5.527606 6.982573 5.318035 3.578027 25 C 5.570235 3.465695 4.006467 6.469734 6.135879 26 C 6.153960 6.680177 8.288255 6.583067 4.722115 27 C 5.200638 5.763020 6.971254 5.365777 4.115762 28 C 7.344213 7.806962 9.382601 7.655720 5.970262 29 C 6.562248 7.035170 8.236688 6.632475 5.501280 30 C 7.522310 7.964425 9.362817 7.679859 6.298498 31 C 8.895473 9.287145 10.656588 8.982937 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617988 34 H 2.745415 1.088793 2.861042 4.219342 3.076898 35 H 2.163962 4.187654 3.522283 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786057 3.728875 39 H 3.745913 3.881397 2.131157 3.614596 4.907355 40 H 5.161783 5.049963 3.426966 5.636454 6.479495 41 H 5.623864 5.704643 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711516 6.238388 5.568260 43 H 4.949662 5.364073 7.153253 5.830694 3.498206 44 H 6.419489 4.448443 4.798525 7.183221 6.978369 45 H 6.339646 6.867053 8.569994 6.883372 4.849154 46 H 4.546926 5.148259 6.111345 4.615964 3.708980 47 H 8.285550 8.718876 10.374730 8.627692 6.868256 48 H 7.027538 7.462786 8.476352 6.967887 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620440 6.751668 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090479 6.840306 4.147258 4.709980 22 C 6.648505 7.243156 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880878 7.709710 1.467739 9.232349 9.085538 25 C 4.602855 4.080718 7.279525 5.198142 4.728732 26 C 9.106614 9.076539 2.508201 10.473383 10.449399 27 C 8.053422 7.460773 2.478558 9.350506 8.835490 28 C 10.292959 10.057100 3.777476 11.649484 11.440003 29 C 9.369711 8.619468 3.758539 10.646531 9.979851 30 C 10.414127 9.856158 4.267154 11.731507 11.230773 31 C 11.753714 11.065002 5.695683 13.054160 12.426689 32 H 2.755102 3.856963 4.315350 3.989150 4.830247 33 H 4.123337 4.468702 3.612740 5.446804 5.718627 34 H 2.909168 4.161242 4.713613 4.189130 5.156045 35 H 4.550919 3.809535 4.075187 5.572611 4.968506 36 H 3.362235 2.986495 5.339827 4.149043 3.837181 37 H 4.552827 4.616813 4.323549 5.521910 5.572781 38 H 3.982394 2.866212 4.858417 5.029624 4.178670 39 H 3.355141 1.084345 6.524327 3.870426 2.149189 40 H 2.154289 3.869942 8.651536 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347963 4.591128 7.109865 3.980627 5.090040 43 H 7.567309 8.279007 2.219687 8.921907 9.548428 44 H 5.483622 4.605686 7.994916 5.958343 5.140057 45 H 9.245786 9.484208 2.740926 10.618021 10.833710 46 H 7.274575 6.487998 2.666022 8.525460 7.850855 47 H 11.234323 11.094272 4.655301 12.600676 12.476551 48 H 9.697001 8.688889 4.628180 10.915245 10.011792 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711892 8.835076 0.000000 24 C 7.860181 2.536349 9.745355 0.000000 25 C 2.089819 7.649745 5.229716 8.000254 0.000000 26 C 8.956389 3.029934 11.059105 1.403614 9.169589 27 C 7.983118 3.768192 9.669886 1.403619 7.768496 28 C 10.003411 4.411563 12.148239 2.425141 10.004783 29 C 9.138972 4.951278 10.892414 2.426002 8.732962 30 C 10.088560 5.212549 12.075852 2.799651 9.808866 31 C 11.323899 6.617402 13.335198 4.228206 10.894720 32 H 4.797844 4.233772 4.857105 5.688929 5.924604 33 H 3.247296 3.775274 6.101369 4.631230 3.889945 34 H 2.645779 4.497509 5.139778 5.981681 4.132600 35 H 6.304800 4.871530 5.719367 4.864121 6.452123 36 H 5.961841 5.803184 4.322956 6.375276 6.415485 37 H 6.876181 4.697761 5.948908 5.370413 7.496878 38 H 3.671117 5.579700 5.075997 5.536517 3.129238 39 H 4.554460 7.206531 3.375028 7.309973 4.103389 40 H 4.637617 8.530734 2.164087 9.965431 5.932722 41 H 5.520019 9.390064 2.146722 9.746111 5.204142 42 H 1.080769 6.922511 4.803403 8.247744 3.149717 43 H 7.584389 1.081201 9.807965 2.945853 8.443416 44 H 3.135163 8.478644 5.778293 8.578854 1.081215 45 H 9.135401 2.738640 11.322595 2.164555 9.573091 46 H 7.325054 4.028994 8.748640 2.148144 7.001216 47 H 10.886292 5.076644 13.148505 3.409853 10.947127 48 H 9.441269 5.892838 11.027362 3.411068 8.806413 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810330 6.134396 8.076452 7.512758 8.386289 33 H 5.731798 4.911046 6.825698 6.150293 7.008185 34 H 7.024734 6.428039 8.244548 7.740904 8.563096 35 H 6.187770 4.660818 7.125641 5.841452 6.979759 36 H 7.661126 6.340347 8.715500 7.574380 8.680350 37 H 6.510389 5.573821 7.606918 6.818086 7.743797 38 H 6.874862 5.163804 7.721993 6.239815 7.448441 39 H 8.704063 6.881569 9.575425 7.946318 9.241484 40 H 11.149968 10.190620 12.375467 11.514689 12.545629 41 H 11.133066 9.363933 12.047896 10.426388 11.729322 42 H 9.279295 8.531067 10.408249 9.744868 10.622472 43 H 2.927583 4.311141 4.259460 5.312236 5.292632 44 H 9.750864 8.196739 10.477771 9.042714 10.155887 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323051 3.301017 0.000000 34 H 9.926040 2.578045 1.778475 0.000000 35 H 8.219018 3.061664 4.289491 4.727677 0.000000 36 H 9.955260 2.501203 4.743092 4.520062 1.775665 37 H 9.049662 2.483879 4.905979 4.855764 1.774301 38 H 8.613624 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310301 4.507692 4.621309 3.490966 40 H 13.895276 4.521077 6.125993 4.662535 6.452681 41 H 12.859436 5.808498 6.569964 6.159498 5.525946 42 H 11.905633 4.726896 3.641063 2.544244 6.711926 43 H 6.626657 5.172335 4.590754 5.263000 5.934248 44 H 11.147415 6.857701 4.779904 5.184215 7.047454 45 H 4.583086 6.842659 5.943491 7.047661 6.647599 46 H 4.597652 5.563022 4.412841 5.915774 3.817502 47 H 2.673696 8.957244 7.720622 9.090495 8.141755 48 H 2.673387 8.041585 6.636937 8.267055 6.066409 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133829 4.672216 2.394669 0.000000 40 H 4.961205 6.180784 6.006826 4.954205 0.000000 41 H 4.505162 6.274352 4.731616 2.501101 4.303187 42 H 6.195800 7.016086 4.496713 5.224891 4.234245 43 H 6.849197 5.674906 6.556677 8.261233 9.376032 44 H 7.091666 8.242645 3.647985 4.460059 6.724188 45 H 7.970129 6.712337 7.409585 9.223231 11.207135 46 H 5.513683 4.974448 4.242840 5.854029 9.416251 47 H 9.700405 8.515540 8.757534 10.637821 13.290356 48 H 7.821883 7.237667 6.324719 7.910415 11.839936 41 42 43 44 45 41 H 0.000000 42 H 5.989798 0.000000 43 H 10.432957 7.587129 0.000000 44 H 5.409295 4.166864 9.274836 0.000000 45 H 11.589696 9.337812 2.281267 10.236730 0.000000 46 H 8.334646 7.935632 4.777569 7.400942 4.298872 47 H 13.105055 11.246542 4.716193 11.429275 2.459457 48 H 10.351874 10.136255 6.332075 8.995840 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1771886730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1229297817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3020 2447. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2233 2033. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 1 cycles NFock= 1 Conv=0.91D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001249 -0.000001732 -0.000001393 2 9 0.000000850 -0.000001203 0.000001035 3 9 -0.000000628 0.000000887 0.000002698 4 8 -0.000000560 0.000000754 0.000000574 5 7 0.000000507 -0.000000520 0.000002172 6 7 0.000000219 -0.000000156 -0.000001380 7 7 -0.000000264 0.000000232 0.000002722 8 7 0.000000234 -0.000000389 0.000003972 9 7 -0.000000855 0.000001212 -0.000003374 10 6 0.000000013 0.000000060 0.000000585 11 6 0.000000198 -0.000000229 -0.000000605 12 6 0.000000483 -0.000000726 0.000001217 13 6 -0.000000137 0.000000267 0.000001160 14 6 -0.000000378 0.000000557 -0.000001260 15 6 0.000000365 -0.000000628 -0.000001111 16 6 0.000000186 -0.000000392 0.000001418 17 6 -0.000000880 0.000001123 0.000001392 18 6 0.000000644 -0.000000674 -0.000001814 19 6 0.000000055 -0.000000169 0.000001799 20 6 -0.000001015 0.000001323 0.000002046 21 6 0.000000532 -0.000000936 0.000003244 22 6 0.000001168 -0.000001547 -0.000002027 23 6 -0.000000515 0.000000690 0.000002168 24 6 0.000000186 -0.000000302 -0.000002204 25 6 -0.000000126 0.000000111 0.000003744 26 6 0.000000428 -0.000000800 -0.000002853 27 6 -0.000000404 0.000000546 -0.000001752 28 6 0.000000321 -0.000000486 -0.000002869 29 6 -0.000000922 0.000000999 -0.000002333 30 6 -0.000000421 0.000000459 -0.000002758 31 6 -0.000000201 0.000001023 -0.000003317 32 1 0.000000520 -0.000000734 -0.000000572 33 1 0.000000553 -0.000000811 0.000000879 34 1 0.000000935 -0.000001356 0.000001120 35 1 -0.000000736 0.000001074 -0.000001320 36 1 -0.000000593 0.000000839 -0.000000894 37 1 -0.000000219 0.000000357 -0.000002081 38 1 -0.000000606 0.000000828 0.000001296 39 1 -0.000001156 0.000001614 0.000001341 40 1 0.000000463 -0.000000682 0.000001999 41 1 -0.000001450 0.000002002 0.000002287 42 1 0.000001004 -0.000001544 0.000003145 43 1 0.000001520 -0.000002115 -0.000002221 44 1 -0.000000590 0.000000719 0.000004239 45 1 0.000001098 -0.000001434 -0.000003062 46 1 -0.000000608 0.000000957 -0.000001446 47 1 0.000000640 -0.000000743 -0.000003588 48 1 -0.000001101 0.000001674 -0.000002021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004239 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000048 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 98 DE= -6.37D-12 DEPred=-1.65D-12 R= 3.86D+00 Trust test= 3.86D+00 RLast= 3.51D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00154 0.00258 0.00309 0.00352 0.00636 Eigenvalues --- 0.00675 0.01019 0.01236 0.01497 0.01544 Eigenvalues --- 0.01819 0.01909 0.01924 0.02052 0.02063 Eigenvalues --- 0.02124 0.02130 0.02157 0.02172 0.02176 Eigenvalues --- 0.02183 0.02197 0.02204 0.02222 0.02231 Eigenvalues --- 0.02245 0.02256 0.02269 0.02278 0.02445 Eigenvalues --- 0.02492 0.02511 0.02771 0.03312 0.04053 Eigenvalues --- 0.04899 0.05114 0.05432 0.05615 0.05664 Eigenvalues --- 0.05683 0.05969 0.06282 0.06696 0.06963 Eigenvalues --- 0.07878 0.08468 0.08831 0.09198 0.12512 Eigenvalues --- 0.13645 0.14772 0.15540 0.15959 0.15994 Eigenvalues --- 0.16000 0.16004 0.16007 0.16013 0.16036 Eigenvalues --- 0.16047 0.16107 0.16195 0.16343 0.17311 Eigenvalues --- 0.17935 0.20331 0.21052 0.21886 0.21963 Eigenvalues --- 0.22499 0.22759 0.23009 0.23905 0.24242 Eigenvalues --- 0.24468 0.24782 0.24977 0.25010 0.25266 Eigenvalues --- 0.25525 0.25820 0.26193 0.26388 0.27535 Eigenvalues --- 0.28082 0.28721 0.30849 0.32049 0.32119 Eigenvalues --- 0.33097 0.33670 0.34280 0.34429 0.34453 Eigenvalues --- 0.34571 0.34696 0.34889 0.35205 0.35344 Eigenvalues --- 0.35367 0.35402 0.35466 0.35545 0.35559 Eigenvalues --- 0.35716 0.35933 0.35965 0.36202 0.36395 Eigenvalues --- 0.37735 0.40940 0.42085 0.42335 0.42407 Eigenvalues --- 0.43503 0.44687 0.45122 0.45681 0.45940 Eigenvalues --- 0.46499 0.46580 0.47110 0.47439 0.47795 Eigenvalues --- 0.48756 0.49385 0.49685 0.50183 0.52500 Eigenvalues --- 0.53182 0.54020 0.55246 0.56518 0.61095 Eigenvalues --- 0.63373 0.66814 1.26259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.54751336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68061 0.31939 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 -0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 -0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 -0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 -0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 -0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 -0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 -0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 -0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 -0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 -0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 -0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 -0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 -0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 -0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 -0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 0.00000 -0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 -0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 -0.00000 0.00000 0.00000 1.91743 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 0.00000 -0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 -0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 -0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 -0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 -0.00000 0.00000 0.00000 1.89371 A36 1.98367 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.739472D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632921 2.627160 2 9 0 -3.562642 -1.018299 1.751373 3 9 0 -6.953617 -0.906255 -1.480884 4 8 0 -0.769909 0.275707 -1.203493 5 7 0 -2.138936 1.986192 0.764075 6 7 0 1.556364 -1.068369 0.257617 7 7 0 -1.855379 2.696716 -0.349258 8 7 0 -3.726550 3.486156 0.631546 9 7 0 8.613720 0.927771 -1.745955 10 6 0 -1.497854 -0.216111 -0.101702 11 6 0 -0.873060 -1.582479 0.305144 12 6 0 -1.381965 0.793746 1.068177 13 6 0 -2.971752 -0.418650 -0.466330 14 6 0 -0.802273 -2.536190 -0.888775 15 6 0 0.489348 -1.405875 0.914313 16 6 0 -3.934341 -0.803528 0.467702 17 6 0 -3.417782 -0.208114 -1.772174 18 6 0 2.655957 -0.964151 1.077937 19 6 0 -5.274488 -0.974047 0.158765 20 6 0 -4.752333 -0.368044 -2.134221 21 6 0 -3.261078 2.458889 1.325336 22 6 0 2.411909 -1.233585 2.402323 23 6 0 -5.660340 -0.748619 -1.156069 24 6 0 3.943100 -0.572114 0.491571 25 6 0 -2.836259 3.584666 -0.383318 26 6 0 5.139615 -0.645044 1.221754 27 6 0 3.982975 -0.109283 -0.832946 28 6 0 6.342532 -0.258829 0.652483 29 6 0 5.180507 0.278092 -1.414069 30 6 0 6.367935 0.206276 -0.671327 31 6 0 7.605670 0.603749 -1.263609 32 1 0 -1.531022 -2.008844 1.069245 33 1 0 -0.331474 1.063784 1.198730 34 1 0 -1.765588 0.383497 2.000914 35 1 0 -0.133809 -2.135204 -1.652082 36 1 0 -1.794023 -2.674817 -1.327280 37 1 0 -0.424457 -3.511209 -0.570288 38 1 0 -0.985479 1.225351 -1.277957 39 1 0 -2.686377 0.083316 -2.517774 40 1 0 -5.988713 -1.269651 0.918533 41 1 0 -5.088774 -0.202657 -3.151977 42 1 0 -3.687189 2.036021 2.224043 43 1 0 3.095208 -1.209227 3.239882 44 1 0 -2.900720 4.328100 -1.165736 45 1 0 5.137245 -1.017449 2.241141 46 1 0 3.057528 -0.055955 -1.396249 47 1 0 7.264160 -0.319581 1.222247 48 1 0 5.204169 0.637895 -2.437758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545658 4.266736 6.301764 0.000000 5 N 4.998355 3.468237 6.048739 2.944710 0.000000 6 N 2.562172 5.332732 8.687257 3.058255 4.821004 7 N 5.869808 4.596601 6.344605 2.787337 1.350837 8 N 7.094579 4.644459 5.845477 4.734562 2.188144 9 N 9.345231 12.817265 15.677242 9.421887 11.092346 10 C 3.815788 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395722 3.814246 12 C 3.593748 2.916439 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952738 4.110233 6.391113 2.829640 4.997052 15 C 1.749184 4.155659 7.834814 2.983044 4.293783 16 C 5.235002 1.353551 3.594936 3.737816 3.330744 17 C 6.233252 3.618393 3.615851 2.751130 3.589288 18 C 2.536736 6.255191 9.944587 4.298689 5.638620 19 C 6.554717 2.338541 2.347876 4.869175 4.354435 20 C 7.394373 4.115342 2.358425 4.140094 4.557675 21 C 5.884004 3.516146 5.730088 4.167395 1.340768 22 C 1.712529 6.013763 10.143940 5.040222 5.810423 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623801 11.078839 5.079813 6.603814 25 C 7.016586 5.125605 6.190772 3.986439 2.087555 26 C 4.702764 8.726344 12.394302 6.453842 7.753075 27 C 4.966843 8.027537 10.984718 4.782827 6.664780 28 C 6.077139 9.994839 13.481765 7.370019 8.774273 29 C 6.285550 9.388467 12.191969 5.954142 7.825354 30 C 6.759511 10.294922 13.392417 7.157991 8.808821 31 C 8.184059 11.681282 14.638995 8.382216 10.048881 32 H 2.797431 2.360923 6.092898 3.311163 4.052530 33 H 3.241598 3.883417 7.410409 2.565924 2.075255 34 H 3.293327 2.292751 6.379814 3.357263 2.058590 35 H 4.400725 4.958616 6.931768 2.533446 5.181144 36 H 4.822402 3.917929 5.456448 3.125656 5.120326 37 H 3.893447 4.631729 7.088364 3.854999 5.911124 38 H 5.145170 4.566462 6.340630 0.976646 2.465611 39 H 6.426974 4.495221 4.501525 2.331780 3.832906 40 H 6.972898 2.577328 2.611570 5.841835 5.044319 41 H 8.347079 5.199730 2.601008 4.762144 5.369178 42 H 5.780785 3.093186 5.749175 4.832932 2.128633 43 H 2.449400 6.824886 11.106588 6.073527 6.613364 44 H 7.958276 6.126308 6.627501 4.578610 3.128740 45 H 4.435313 8.713662 12.651275 6.959326 8.009144 46 H 4.893346 7.393259 10.047547 3.846612 5.986702 47 H 6.780769 10.862219 14.484346 8.413373 9.692508 48 H 7.109452 9.856407 12.292753 6.110990 8.123474 6 7 8 9 10 6 N 0.000000 7 N 5.117045 0.000000 8 N 6.985177 2.255322 0.000000 9 N 7.602971 10.708967 12.824981 0.000000 10 C 3.191191 2.945110 4.383095 10.308054 0.000000 11 C 2.483681 4.438998 5.825805 10.025337 1.556551 12 C 3.571869 2.419616 3.596777 10.385135 1.549792 13 C 4.631422 3.311420 4.125841 11.733434 1.531781 14 C 3.005309 5.365019 6.865234 10.069494 2.546780 15 C 1.297568 4.891381 6.464188 8.861623 2.529189 16 C 5.501101 4.152255 4.297839 12.858908 2.570165 17 C 5.440792 3.592191 4.418240 12.085031 2.544930 18 C 1.375824 5.982557 7.793645 6.859204 4.382380 19 C 6.832218 5.042112 4.744792 14.146632 3.860735 20 C 6.783141 4.579432 4.853511 13.434332 3.840033 21 C 6.065420 2.199277 1.324118 12.360744 3.507281 22 C 2.314956 6.420920 7.943066 7.768020 4.753066 23 C 7.360812 5.196058 4.986826 14.384264 4.326840 24 C 2.448983 6.709292 8.678288 5.391741 5.484769 25 C 6.430914 1.323533 1.353615 11.832916 4.039373 26 C 3.734763 7.909828 9.799186 4.832231 6.781704 27 C 2.828006 6.495688 8.631842 4.832480 5.530427 28 C 4.870183 8.771800 10.742987 3.509818 7.876691 29 C 4.212114 7.515801 9.685654 3.509869 6.824006 30 C 5.063484 8.598192 10.693630 2.592091 7.897690 31 C 6.457880 9.732831 11.845636 1.163535 9.213921 32 H 3.327939 4.925409 5.933545 10.929998 2.141520 33 H 2.999283 2.717540 4.209053 9.418395 2.165571 34 H 4.022730 3.298841 3.917529 11.048317 2.202771 35 H 2.764375 5.292315 7.051414 9.268760 2.819080 36 H 4.039512 5.460189 6.747537 11.021572 2.763149 37 H 3.252160 6.374537 7.830156 10.137819 3.497059 38 H 3.752346 1.945282 4.033723 9.615207 1.929745 39 H 5.199040 3.496124 4.751790 11.357861 2.709179 40 H 7.576642 5.867181 5.274224 15.005306 4.724261 41 H 7.518819 5.168796 5.456927 13.820750 4.711589 42 H 6.403039 3.227062 2.154179 12.973106 3.908244 43 H 3.358837 7.255799 8.682535 7.738173 5.766166 44 H 7.142366 2.102566 2.149672 12.020034 4.873403 45 H 4.093858 8.330785 10.071749 5.636195 7.082061 46 H 2.452295 5.728005 7.917211 5.653432 4.738460 47 H 5.836963 9.733122 11.645955 3.491050 8.862078 48 H 4.845912 7.644461 9.863618 3.491083 7.148678 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060896 0.000000 15 C 1.502808 2.892026 3.854867 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827793 4.486793 17 C 3.560862 3.635364 1.395886 3.611263 4.890553 18 C 3.665174 4.403987 5.861181 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851633 5.829162 20 C 4.740687 4.792128 2.440265 4.674930 6.151900 21 C 4.803756 2.523866 3.402058 5.991563 5.401022 22 C 3.912916 4.503720 6.154437 4.781116 2.437232 23 C 5.074299 5.062673 2.795197 5.183404 6.522049 24 C 4.924530 5.527600 6.982572 5.318037 3.578027 25 C 5.570235 3.465695 4.006467 6.469735 6.135878 26 C 6.153960 6.680172 8.288254 6.583069 4.722115 27 C 5.200638 5.763012 6.971252 5.365780 4.115762 28 C 7.344213 7.806956 9.382599 7.655722 5.970262 29 C 6.562248 7.035160 8.236686 6.632479 5.501280 30 C 7.522310 7.964417 9.362815 7.679862 6.298498 31 C 8.895474 9.287136 10.656586 8.982941 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187976 2.617987 34 H 2.745414 1.088793 2.861042 4.219342 3.076896 35 H 2.163962 4.187654 3.522284 1.090995 2.739823 36 H 2.169374 4.235438 2.686741 1.093193 3.442199 37 H 2.165092 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786056 3.728876 39 H 3.745912 3.881397 2.131157 3.614595 4.907355 40 H 5.161783 5.049963 3.426966 5.636457 6.479494 41 H 5.623863 5.704643 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711517 6.238389 5.568258 43 H 4.949662 5.364073 7.153252 5.830694 3.498206 44 H 6.419489 4.448442 4.798525 7.183221 6.978369 45 H 6.339646 6.867049 8.569994 6.883372 4.849154 46 H 4.546926 5.148250 6.111343 4.615968 3.708980 47 H 8.285550 8.718870 10.374729 8.627694 6.868256 48 H 7.027538 7.462776 8.476350 6.967891 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620439 6.751668 0.000000 19 C 1.385825 2.786133 7.983541 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090481 6.840301 4.147258 4.709982 22 C 6.648504 7.243157 1.373373 8.011342 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880876 7.709710 1.467739 9.232347 9.085538 25 C 4.602854 4.080719 7.279521 5.198142 4.728733 26 C 9.106612 9.076539 2.508200 10.473381 10.449399 27 C 8.053419 7.460773 2.478558 9.350504 8.835490 28 C 10.292957 10.057100 3.777476 11.649482 11.440003 29 C 9.369708 8.619467 3.758539 10.646529 9.979852 30 C 10.414124 9.856157 4.267154 11.731505 11.230773 31 C 11.753711 11.065001 5.695684 13.054158 12.426689 32 H 2.755102 3.856962 4.315350 3.989150 4.830245 33 H 4.123337 4.468702 3.612735 5.446803 5.718627 34 H 2.909168 4.161243 4.713608 4.189131 5.156045 35 H 4.550921 3.809537 4.075188 5.572614 4.968508 36 H 3.362238 2.986495 5.339828 4.149046 3.837181 37 H 4.552828 4.616813 4.323551 5.521912 5.572781 38 H 3.982394 2.866212 4.858416 5.029624 4.178671 39 H 3.355141 1.084345 6.524327 3.870426 2.149189 40 H 2.154289 3.869942 8.651535 1.083857 3.414797 41 H 3.846536 2.167049 8.857364 3.404489 1.084607 42 H 3.347963 4.591130 7.109859 3.980628 5.090042 43 H 7.567307 8.279008 2.219687 8.921905 9.548428 44 H 5.483621 4.605688 7.994913 5.958342 5.140059 45 H 9.245784 9.484208 2.740926 10.618020 10.833710 46 H 7.274573 6.487997 2.666022 8.525459 7.850855 47 H 11.234321 11.094272 4.655301 12.600674 12.476551 48 H 9.696998 8.688888 4.628180 10.915243 10.011792 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711893 8.835075 0.000000 24 C 7.860174 2.536349 9.745355 0.000000 25 C 2.089819 7.649745 5.229717 8.000247 0.000000 26 C 8.956382 3.029934 11.059104 1.403614 9.169583 27 C 7.983107 3.768192 9.669886 1.403619 7.768486 28 C 10.003402 4.411562 12.148238 2.425141 10.004775 29 C 9.138960 4.951278 10.892414 2.426002 8.732950 30 C 10.088549 5.212549 12.075852 2.799651 9.808855 31 C 11.323886 6.617402 13.335198 4.228206 10.894708 32 H 4.797845 4.233772 4.857104 5.688929 5.924604 33 H 3.247296 3.775273 6.101369 4.631222 3.889945 34 H 2.645779 4.497506 5.139778 5.981674 4.132600 35 H 6.304801 4.871529 5.719370 4.864123 6.452124 36 H 5.961842 5.803184 4.322958 6.375277 6.415485 37 H 6.876182 4.697761 5.948909 5.370417 7.496878 38 H 3.671118 5.579702 5.075997 5.536515 3.129238 39 H 4.554462 7.206532 3.375028 7.309973 4.103391 40 H 4.637616 8.530732 2.164087 9.965429 5.932720 41 H 5.520021 9.390064 2.146722 9.746112 5.204144 42 H 1.080769 6.922507 4.803405 8.247736 3.149717 43 H 7.584387 1.081201 9.807964 2.945852 8.443416 44 H 3.135163 8.478644 5.778294 8.578848 1.081215 45 H 9.135396 2.738640 11.322594 2.164555 9.573088 46 H 7.325043 4.028993 8.748639 2.148144 7.001205 47 H 10.886283 5.076644 13.148504 3.409853 10.947120 48 H 9.441256 5.892838 11.027362 3.411068 8.806399 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430889 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717231 2.451728 2.451551 1.428556 32 H 6.810330 6.134397 8.076452 7.512759 8.386290 33 H 5.731791 4.911035 6.825690 6.150282 7.008174 34 H 7.024728 6.428030 8.244541 7.740895 8.563087 35 H 6.187771 4.660821 7.125643 5.841456 6.979762 36 H 7.661128 6.340350 8.715502 7.574383 8.680352 37 H 6.510392 5.573827 7.606923 6.818093 7.743803 38 H 6.874860 5.163799 7.721990 6.239809 7.448436 39 H 8.704063 6.881569 9.575426 7.946318 9.241484 40 H 11.149966 10.190618 12.375465 11.514687 12.545627 41 H 11.133066 9.363934 12.047897 10.426389 11.729323 42 H 9.279287 8.531057 10.408239 9.744856 10.622460 43 H 2.927582 4.311140 4.259460 5.312235 5.292631 44 H 9.750859 8.196729 10.477764 9.042702 10.155876 45 H 1.085283 3.406921 2.133554 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323040 3.301018 0.000000 34 H 9.926031 2.578046 1.778475 0.000000 35 H 8.219022 3.061664 4.289490 4.727677 0.000000 36 H 9.955264 2.501204 4.743091 4.520062 1.775665 37 H 9.049669 2.483879 4.905979 4.855764 1.774301 38 H 8.613619 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310299 4.507692 4.621309 3.490967 40 H 13.895273 4.521076 6.125992 4.662535 6.452685 41 H 12.859438 5.808496 6.569964 6.159499 5.525948 42 H 11.905620 4.726896 3.641063 2.544244 6.711927 43 H 6.626657 5.172335 4.590754 5.262998 5.934247 44 H 11.147403 6.857701 4.779904 5.184215 7.047455 45 H 4.583086 6.842659 5.943487 7.047656 6.647599 46 H 4.597652 5.563023 4.412830 5.915765 3.817507 47 H 2.673696 8.957245 7.720615 9.090488 8.141756 48 H 2.673387 8.041585 6.636925 8.267045 6.066414 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983401 4.821881 0.000000 39 H 3.133827 4.672214 2.394670 0.000000 40 H 4.961209 6.180786 6.006825 4.954205 0.000000 41 H 4.505162 6.274351 4.731616 2.501101 4.303187 42 H 6.195802 7.016086 4.496713 5.224893 4.234245 43 H 6.849197 5.674906 6.556679 8.261234 9.376029 44 H 7.091666 8.242645 3.647985 4.460061 6.724187 45 H 7.970129 6.712339 7.409585 9.223232 11.207133 46 H 5.513686 4.974455 4.242834 5.854029 9.416249 47 H 9.700407 8.515544 8.757532 10.637822 13.290354 48 H 7.821887 7.237675 6.324712 7.910415 11.839933 41 42 43 44 45 41 H 0.000000 42 H 5.989800 0.000000 43 H 10.432957 7.587125 0.000000 44 H 5.409297 4.166864 9.274837 0.000000 45 H 11.589697 9.337806 2.281267 10.236727 0.000000 46 H 8.334647 7.935622 4.777569 7.400931 4.298872 47 H 13.105056 11.246533 4.716193 11.429268 2.459457 48 H 10.351875 10.136242 6.332075 8.995825 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1773573514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230984603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001256 -0.000001728 -0.000001398 2 9 0.000000837 -0.000001212 0.000001019 3 9 -0.000000665 0.000000882 0.000002683 4 8 -0.000000530 0.000000774 0.000000591 5 7 0.000000419 -0.000000552 0.000002280 6 7 0.000000108 -0.000000178 -0.000001396 7 7 -0.000000214 0.000000213 0.000002715 8 7 0.000000256 -0.000000452 0.000004030 9 7 -0.000000759 0.000001238 -0.000003424 10 6 -0.000000042 0.000000062 0.000000574 11 6 0.000000198 -0.000000259 -0.000000615 12 6 0.000000512 -0.000000733 0.000001207 13 6 -0.000000199 0.000000255 0.000001154 14 6 -0.000000388 0.000000563 -0.000001253 15 6 0.000000431 -0.000000601 -0.000001132 16 6 0.000000232 -0.000000366 0.000001361 17 6 -0.000000829 0.000001124 0.000001464 18 6 0.000000561 -0.000000698 -0.000001822 19 6 0.000000093 -0.000000183 0.000001849 20 6 -0.000000993 0.000001341 0.000002015 21 6 0.000000571 -0.000000914 0.000003173 22 6 0.000001135 -0.000001560 -0.000001925 23 6 -0.000000522 0.000000682 0.000002181 24 6 0.000000216 -0.000000294 -0.000002204 25 6 -0.000000194 0.000000197 0.000003714 26 6 0.000000639 -0.000000737 -0.000002796 27 6 -0.000000334 0.000000583 -0.000001954 28 6 0.000000341 -0.000000317 -0.000003252 29 6 -0.000000531 0.000000955 -0.000002143 30 6 -0.000000211 0.000000520 -0.000002865 31 6 -0.000000891 0.000000803 -0.000002983 32 1 0.000000535 -0.000000732 -0.000000577 33 1 0.000000554 -0.000000811 0.000000882 34 1 0.000000938 -0.000001349 0.000001108 35 1 -0.000000737 0.000001074 -0.000001319 36 1 -0.000000580 0.000000838 -0.000000889 37 1 -0.000000220 0.000000359 -0.000002085 38 1 -0.000000611 0.000000810 0.000001294 39 1 -0.000001171 0.000001617 0.000001343 40 1 0.000000455 -0.000000688 0.000001999 41 1 -0.000001461 0.000002006 0.000002277 42 1 0.000001023 -0.000001526 0.000003104 43 1 0.000001541 -0.000002115 -0.000002208 44 1 -0.000000589 0.000000721 0.000004240 45 1 0.000001070 -0.000001432 -0.000003029 46 1 -0.000000649 0.000000933 -0.000001445 47 1 0.000000553 -0.000000742 -0.000003575 48 1 -0.000001155 0.000001626 -0.000001969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004240 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000028 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 99 Trust test= 0.00D+00 RLast= 1.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00134 0.00212 0.00336 0.00363 0.00645 Eigenvalues --- 0.00671 0.01007 0.01221 0.01498 0.01544 Eigenvalues --- 0.01823 0.01909 0.01920 0.02050 0.02063 Eigenvalues --- 0.02124 0.02130 0.02162 0.02170 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02222 0.02233 Eigenvalues --- 0.02245 0.02256 0.02270 0.02280 0.02458 Eigenvalues --- 0.02471 0.02513 0.02778 0.03289 0.04060 Eigenvalues --- 0.04900 0.05135 0.05447 0.05626 0.05664 Eigenvalues --- 0.05682 0.05970 0.06283 0.06703 0.06935 Eigenvalues --- 0.07859 0.08543 0.08835 0.09221 0.12594 Eigenvalues --- 0.14385 0.14820 0.15643 0.15977 0.15999 Eigenvalues --- 0.16000 0.16006 0.16007 0.16013 0.16032 Eigenvalues --- 0.16051 0.16102 0.16214 0.16346 0.17298 Eigenvalues --- 0.17957 0.20357 0.21067 0.21842 0.22041 Eigenvalues --- 0.22547 0.22775 0.23176 0.23933 0.24229 Eigenvalues --- 0.24533 0.24746 0.24987 0.25013 0.25216 Eigenvalues --- 0.25535 0.25872 0.26182 0.26546 0.27664 Eigenvalues --- 0.28105 0.28708 0.30863 0.32047 0.32443 Eigenvalues --- 0.33123 0.33712 0.34295 0.34453 0.34467 Eigenvalues --- 0.34570 0.34726 0.34889 0.35269 0.35342 Eigenvalues --- 0.35373 0.35418 0.35472 0.35548 0.35597 Eigenvalues --- 0.35719 0.35938 0.35987 0.36189 0.36419 Eigenvalues --- 0.37710 0.41102 0.42132 0.42348 0.42780 Eigenvalues --- 0.43512 0.44764 0.45130 0.45749 0.46179 Eigenvalues --- 0.46589 0.46897 0.47358 0.47516 0.47783 Eigenvalues --- 0.49369 0.49394 0.49963 0.50305 0.52485 Eigenvalues --- 0.53327 0.54046 0.55768 0.56596 0.61272 Eigenvalues --- 0.63347 0.67189 1.26249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.14096737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33634344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 -0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53369 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50222 0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 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D47 1.20573 -0.00000 0.00000 0.00000 0.00000 1.20573 D48 -3.05714 -0.00000 0.00000 -0.00000 -0.00000 -3.05714 D49 0.07309 -0.00000 0.00000 -0.00000 -0.00000 0.07309 D50 1.15562 -0.00000 0.00000 -0.00000 -0.00000 1.15562 D51 -1.99733 -0.00000 0.00000 -0.00000 -0.00000 -1.99734 D52 -0.95590 -0.00000 0.00000 -0.00000 -0.00000 -0.95590 D53 2.17433 -0.00000 0.00000 -0.00000 -0.00000 2.17433 D54 1.11578 0.00000 0.00000 -0.00001 -0.00001 1.11577 D55 -0.98278 0.00000 0.00000 -0.00001 -0.00001 -0.98279 D56 -3.07506 0.00000 0.00000 -0.00001 -0.00001 -3.07506 D57 -1.05358 0.00000 0.00000 -0.00000 -0.00000 -1.05359 D58 3.13104 0.00000 0.00000 -0.00000 -0.00000 3.13104 D59 1.03877 0.00000 0.00000 -0.00000 -0.00000 1.03876 D60 -3.12177 -0.00000 0.00000 -0.00001 -0.00001 -3.12178 D61 1.06285 -0.00000 0.00000 -0.00001 -0.00001 1.06285 D62 -1.02942 -0.00000 0.00000 -0.00001 -0.00001 -1.02943 D63 1.87915 -0.00000 0.00000 -0.00003 -0.00003 1.87913 D64 -1.25134 -0.00000 0.00000 -0.00003 -0.00003 -1.25136 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D83 3.13572 -0.00000 0.00000 -0.00000 -0.00000 3.13572 D84 -0.00595 0.00000 0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12643 -0.00000 0.00000 -0.00000 -0.00000 -3.12643 D87 3.13051 0.00000 0.00000 0.00001 0.00001 3.13052 D88 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D89 -2.96777 -0.00000 0.00000 -0.00004 -0.00004 -2.96780 D90 0.17586 -0.00000 0.00000 -0.00004 -0.00004 0.17582 D91 0.18839 -0.00000 0.00000 -0.00004 -0.00004 0.18834 D92 -2.95117 -0.00000 0.00000 -0.00004 -0.00004 -2.95122 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13173 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0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-9.801393D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761840 -1.632875 2.627165 2 9 0 -3.562650 -1.018330 1.751358 3 9 0 -6.953601 -0.906272 -1.480925 4 8 0 -0.769905 0.275745 -1.203466 5 7 0 -2.138968 1.986192 0.764109 6 7 0 1.556372 -1.068360 0.257616 7 7 0 -1.855407 2.696734 -0.349212 8 7 0 -3.726604 3.486133 0.631577 9 7 0 8.613745 0.927685 -1.745991 10 6 0 -1.497857 -0.216094 -0.101688 11 6 0 -0.873053 -1.582462 0.305145 12 6 0 -1.381987 0.793750 1.068203 13 6 0 -2.971750 -0.418641 -0.466331 14 6 0 -0.802259 -2.536161 -0.888784 15 6 0 0.489354 -1.405854 0.914315 16 6 0 -3.934342 -0.803544 0.467687 17 6 0 -3.417771 -0.208090 -1.772176 18 6 0 2.655964 -0.964133 1.077937 19 6 0 -5.274484 -0.974072 0.158737 20 6 0 -4.752318 -0.368028 -2.134236 21 6 0 -3.261126 2.458864 1.325360 22 6 0 2.411912 -1.233546 2.402326 23 6 0 -5.660329 -0.748628 -1.156096 24 6 0 3.943111 -0.572113 0.491566 25 6 0 -2.836300 3.584668 -0.383275 26 6 0 5.139618 -0.644994 1.221766 27 6 0 3.982997 -0.109352 -0.832975 28 6 0 6.342538 -0.258800 0.652487 29 6 0 5.180533 0.278001 -1.414106 30 6 0 6.367952 0.206234 -0.671348 31 6 0 7.605691 0.603683 -1.263638 32 1 0 -1.531011 -2.008838 1.069242 33 1 0 -0.331500 1.063797 1.198768 34 1 0 -1.765613 0.383487 2.000933 35 1 0 -0.133803 -2.135160 -1.652089 36 1 0 -1.794009 -2.674795 -1.327286 37 1 0 -0.424432 -3.511178 -0.570307 38 1 0 -0.985484 1.225387 -1.277922 39 1 0 -2.686364 0.083359 -2.517766 40 1 0 -5.988712 -1.269695 0.918495 41 1 0 -5.088753 -0.202628 -3.151992 42 1 0 -3.687242 2.035978 2.224056 43 1 0 3.095209 -1.209181 3.239887 44 1 0 -2.900762 4.328112 -1.165683 45 1 0 5.137241 -1.017341 2.241173 46 1 0 3.057556 -0.056061 -1.396292 47 1 0 7.264160 -0.319513 1.222266 48 1 0 5.204202 0.637749 -2.437814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454876 0.000000 3 F 8.771111 4.686017 0.000000 4 O 4.545636 4.266736 6.301765 0.000000 5 N 4.998331 3.468239 6.048737 2.944709 0.000000 6 N 2.562172 5.332744 8.687258 3.058258 4.821033 7 N 5.869780 4.596604 6.344605 2.787338 1.350837 8 N 7.094558 4.644457 5.845459 4.734558 2.188144 9 N 9.345233 12.817294 15.677242 9.421903 11.092424 10 C 3.815775 2.888033 5.669549 1.409160 2.451671 11 C 2.840281 3.105432 6.373409 2.395721 3.814247 12 C 3.593726 2.916440 6.358539 2.409036 1.444788 13 C 4.998377 2.372116 4.137913 2.423563 2.826788 14 C 3.952750 4.110221 6.391101 2.829644 4.997051 15 C 1.749184 4.155665 7.834815 2.983035 4.293788 16 C 5.235004 1.353551 3.594936 3.737817 3.330745 17 C 6.233247 3.618393 3.615851 2.751131 3.589283 18 C 2.536737 6.255206 9.944590 4.298683 5.638642 19 C 6.554721 2.338541 2.347876 4.869175 4.354435 20 C 7.394371 4.115342 2.358425 4.140095 4.557670 21 C 5.883985 3.516144 5.730074 4.167391 1.340768 22 C 1.712529 6.013774 10.143944 5.040204 5.810420 23 C 7.505945 3.595314 1.342728 4.996781 4.854525 24 C 3.975737 7.623820 11.078841 5.079814 6.603854 25 C 7.016560 5.125606 6.190763 3.986436 2.087555 26 C 4.702765 8.726357 12.394303 6.453834 7.753090 27 C 4.966845 8.027566 10.984722 4.782849 6.664866 28 C 6.077140 9.994856 13.481765 7.370017 8.774303 29 C 6.285552 9.388497 12.191972 5.954165 7.825447 30 C 6.759513 10.294947 13.392419 7.158002 8.808887 31 C 8.184060 11.681309 14.638995 8.382230 10.048954 32 H 2.797435 2.360921 6.092905 3.311163 4.052529 33 H 3.241566 3.883419 7.410408 2.565922 2.075255 34 H 3.293312 2.292753 6.379814 3.357263 2.058590 35 H 4.400737 4.958604 6.931746 2.533447 5.181143 36 H 4.822411 3.917909 5.456434 3.125669 5.120325 37 H 3.893468 4.631721 7.088358 3.855000 5.911124 38 H 5.145144 4.566463 6.340631 0.976646 2.465611 39 H 6.426966 4.495221 4.501525 2.331783 3.832900 40 H 6.972905 2.577328 2.611571 5.841836 5.044320 41 H 8.347077 5.199730 2.601007 4.762146 5.369172 42 H 5.780771 3.093181 5.749158 4.832927 2.128633 43 H 2.449399 6.824898 11.106593 6.073507 6.613357 44 H 7.958248 6.126309 6.627492 4.578608 3.128740 45 H 4.435313 8.713669 12.651277 6.959309 8.009129 46 H 4.893349 7.393293 10.047551 3.846652 5.986818 47 H 6.780769 10.862233 14.484345 8.413365 9.692523 48 H 7.109454 9.856443 12.292755 6.111025 8.123593 6 7 8 9 10 6 N 0.000000 7 N 5.117070 0.000000 8 N 6.985205 2.255322 0.000000 9 N 7.602970 10.709045 12.825080 0.000000 10 C 3.191202 2.945110 4.383090 10.308077 0.000000 11 C 2.483680 4.438999 5.825802 10.025335 1.556552 12 C 3.571898 2.419616 3.596776 10.385195 1.549792 13 C 4.631427 3.311420 4.125829 11.733448 1.531780 14 C 3.005298 5.365020 6.865225 10.069467 2.546780 15 C 1.297568 4.891383 6.464192 8.861623 2.529188 16 C 5.501109 4.152257 4.297830 12.858927 2.570165 17 C 5.440793 3.592187 4.418222 12.085034 2.544930 18 C 1.375824 5.982572 7.793669 6.859205 4.382385 19 C 6.832223 5.042114 4.744780 14.146645 3.860734 20 C 6.783140 4.579429 4.853490 13.434331 3.840033 21 C 6.065449 2.199277 1.324117 12.360836 3.507276 22 C 2.314955 6.420909 7.943067 7.768023 4.753061 23 C 7.360814 5.196057 4.986809 14.384268 4.326840 24 C 2.448982 6.709327 8.678334 5.391741 5.484781 25 C 6.430939 1.323533 1.353615 11.833008 4.039371 26 C 3.734766 7.909834 9.799205 4.832231 6.781707 27 C 2.828002 6.495776 8.631939 4.832480 5.530455 28 C 4.870184 8.771823 10.743025 3.509818 7.876699 29 C 4.212111 7.515897 9.685763 3.509869 6.824035 30 C 5.063484 8.598255 10.693709 2.592090 7.897710 31 C 6.457879 9.732903 11.845728 1.163535 9.213943 32 H 3.327938 4.925409 5.933539 10.929994 2.141520 33 H 2.999320 2.717538 4.209055 9.418468 2.165571 34 H 4.022760 3.298841 3.917529 11.048378 2.202772 35 H 2.764368 5.292316 7.051403 9.268734 2.819078 36 H 4.039505 5.460194 6.747525 11.021548 2.763152 37 H 3.252138 6.374539 7.830149 10.137770 3.497060 38 H 3.752357 1.945284 4.033720 9.615244 1.929745 39 H 5.199039 3.496119 4.751772 11.357860 2.709180 40 H 7.576648 5.867184 5.274216 15.005323 4.724260 41 H 7.518816 5.168791 5.456904 13.820741 4.711589 42 H 6.403069 3.227062 2.154179 12.973198 3.908238 43 H 3.358837 7.255784 8.682533 7.738179 5.766159 44 H 7.142389 2.102567 2.149671 12.020130 4.873401 45 H 4.093864 8.330760 10.071734 5.636194 7.082056 46 H 2.452287 5.728128 7.917336 5.653431 4.738501 47 H 5.836965 9.733128 11.645975 3.491050 8.862081 48 H 4.845907 7.644590 9.863759 3.491083 7.148715 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060889 0.000000 15 C 1.502808 2.892033 3.854868 2.489382 0.000000 16 C 3.163008 3.070258 1.395394 3.827782 4.486796 17 C 3.560864 3.635362 1.395886 3.611260 4.890552 18 C 3.665174 4.404009 5.861185 4.277683 2.217226 19 C 4.445691 4.370796 2.449857 4.851620 5.829165 20 C 4.740688 4.792126 2.440265 4.674924 6.151900 21 C 4.803753 2.523866 3.402048 5.991555 5.401028 22 C 3.912916 4.503719 6.154436 4.781120 2.437232 23 C 5.074299 5.062672 2.795197 5.183394 6.522050 24 C 4.924530 5.527636 6.982579 5.318025 3.578027 25 C 5.570233 3.465695 4.006461 6.469730 6.135880 26 C 6.153962 6.680186 8.288256 6.583072 4.722117 27 C 5.200634 5.763083 6.971269 5.365743 4.115760 28 C 7.344214 7.806982 9.382604 7.655718 5.970264 29 C 6.562244 7.035234 8.236704 6.632441 5.501279 30 C 7.522309 7.964469 9.362827 7.679840 6.298498 31 C 8.895472 9.287194 10.656599 8.982916 7.708695 32 H 1.094783 2.806548 2.638643 2.154765 2.114111 33 H 2.845089 1.092472 3.455589 4.187981 2.617994 34 H 2.745417 1.088793 2.861043 4.219343 3.076907 35 H 2.163962 4.187657 3.522272 1.090995 2.739825 36 H 2.169374 4.235438 2.686735 1.093193 3.442199 37 H 2.165092 4.704682 4.007920 1.093087 2.733404 38 H 3.225330 2.418228 2.703101 3.786059 3.728870 39 H 3.745915 3.881395 2.131158 3.614598 4.907353 40 H 5.161781 5.049964 3.426966 5.636442 6.479498 41 H 5.623865 5.704641 3.426534 5.379731 7.006987 42 H 4.969405 2.862399 3.711505 6.238378 5.568266 43 H 4.949662 5.364068 7.153250 5.830699 3.498206 44 H 6.419487 4.448442 4.798520 7.183218 6.978369 45 H 6.339653 6.867040 8.569991 6.883394 4.849160 46 H 4.546919 5.148345 6.111367 4.615911 3.708976 47 H 8.285553 8.718884 10.374730 8.627698 6.868258 48 H 7.027532 7.462867 8.476373 6.967839 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620448 6.751667 0.000000 19 C 1.385825 2.786133 7.983548 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439786 4.090466 6.840328 4.147249 4.709966 22 C 6.648509 7.243151 1.373373 8.011349 8.523832 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880888 7.709710 1.467739 9.232356 9.085536 25 C 4.602851 4.080707 7.279539 5.198138 4.728721 26 C 9.106619 9.076535 2.508201 10.473387 10.449395 27 C 8.053439 7.460779 2.478558 9.350519 8.835493 28 C 10.292966 10.057097 3.777476 11.649490 11.439999 29 C 9.369729 8.619474 3.758539 10.646544 9.979853 30 C 10.414140 9.856159 4.267155 11.731517 11.230772 31 C 11.753729 11.065004 5.695684 13.054171 12.426687 32 H 2.755105 3.856970 4.315350 3.989154 4.830253 33 H 4.123338 4.468700 3.612761 5.446804 5.718625 34 H 2.909170 4.161243 4.713634 4.189132 5.156045 35 H 4.550906 3.809523 4.075187 5.572595 4.968491 36 H 3.362221 2.986497 5.339824 4.149027 3.837178 37 H 4.552822 4.616813 4.323539 5.521904 5.572779 38 H 3.982395 2.866210 4.858417 5.029625 4.178670 39 H 3.355141 1.084345 6.524322 3.870426 2.149189 40 H 2.154289 3.869942 8.651544 1.083857 3.414797 41 H 3.846535 2.167048 8.857360 3.404489 1.084607 42 H 3.347951 4.591114 7.109889 3.980613 5.090024 43 H 7.567313 8.279002 2.219688 8.921913 9.548425 44 H 5.483619 4.605676 7.994929 5.958339 5.140047 45 H 9.245787 9.484202 2.740928 10.618024 10.833706 46 H 7.274598 6.488009 2.666022 8.525476 7.850861 47 H 11.234328 11.094267 4.655302 12.600680 12.476546 48 H 9.697023 8.688898 4.628180 10.915261 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853985 0.000000 23 C 4.711879 8.835077 0.000000 24 C 7.860220 2.536350 9.745358 0.000000 25 C 2.089820 7.649738 5.229709 8.000286 0.000000 26 C 8.956403 3.029933 11.059105 1.403614 9.169594 27 C 7.983199 3.768195 9.669892 1.403619 7.768579 28 C 10.003440 4.411563 12.148239 2.425142 10.004804 29 C 9.139061 4.951281 10.892420 2.426003 8.733056 30 C 10.088624 5.212552 12.075856 2.799652 9.808927 31 C 11.323971 6.617405 13.335201 4.228207 10.894792 32 H 4.797839 4.233773 4.857111 5.688928 5.924601 33 H 3.247298 3.775268 6.101368 4.631267 3.889945 34 H 2.645779 4.497514 5.139778 5.981713 4.132600 35 H 6.304793 4.871536 5.719350 4.864114 6.452117 36 H 5.961830 5.803187 4.322945 6.375268 6.415482 37 H 6.876176 4.697766 5.948904 5.370392 7.496875 38 H 3.671115 5.579685 5.075997 5.536528 3.129236 39 H 4.554448 7.206522 3.375028 7.309969 4.103377 40 H 4.637609 8.530742 2.164087 9.965440 5.932719 41 H 5.520004 9.390059 2.146722 9.746106 5.204129 42 H 1.080769 6.922518 4.803388 8.247785 3.149717 43 H 7.584389 1.081201 9.807967 2.945855 8.443405 44 H 3.135163 8.478634 5.778286 8.578885 1.081215 45 H 9.135386 2.738637 11.322595 2.164556 9.573064 46 H 7.325160 4.028998 8.748648 2.148144 7.001332 47 H 10.886306 5.076643 13.148504 3.409853 10.947131 48 H 9.441384 5.892843 11.027370 3.411068 8.806540 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451727 2.451551 1.428555 32 H 6.810332 6.134392 8.076453 7.512754 8.386288 33 H 5.731808 4.911125 6.825721 6.150373 7.008239 34 H 7.024748 6.428098 8.244571 7.740966 8.563142 35 H 6.187779 4.660783 7.125644 5.841417 6.979743 36 H 7.661132 6.340319 8.715500 7.574350 8.680334 37 H 6.510391 5.573764 7.606909 6.818027 7.743761 38 H 6.874855 5.163847 7.721995 6.239860 7.448465 39 H 8.704055 6.881572 9.575419 7.946320 9.241482 40 H 11.149975 10.190634 12.375476 11.514704 12.545642 41 H 11.133059 9.363930 12.047889 10.426383 11.729316 42 H 9.279313 8.531146 10.408282 9.744955 10.622536 43 H 2.927580 4.311148 4.259461 5.312243 5.292637 44 H 9.750866 8.196823 10.477790 9.042811 10.155949 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149173 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323109 3.301014 0.000000 34 H 9.926090 2.578043 1.778475 0.000000 35 H 8.218998 3.061664 4.289499 4.727680 0.000000 36 H 9.955242 2.501202 4.743095 4.520059 1.775665 37 H 9.049622 2.483881 4.905983 4.855766 1.774300 38 H 8.613653 4.033235 2.566671 3.473944 3.486924 39 H 10.381231 4.310308 4.507690 4.621309 3.490958 40 H 13.895289 4.521079 6.125993 4.662536 6.452665 41 H 12.859429 5.808505 6.569962 6.159498 5.525931 42 H 11.905706 4.726888 3.641066 2.544243 6.711917 43 H 6.626663 5.172336 4.590744 5.263002 5.934255 44 H 11.147489 6.857699 4.779904 5.184215 7.047449 45 H 4.583085 6.842666 5.943473 7.047654 6.647625 46 H 4.597651 5.563015 4.412949 5.915851 3.817441 47 H 2.673696 8.957247 7.720631 9.090508 8.141766 48 H 2.673387 8.041578 6.637036 8.267131 6.066358 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983411 4.821882 0.000000 39 H 3.133840 4.672219 2.394667 0.000000 40 H 4.961186 6.180777 6.006827 4.954205 0.000000 41 H 4.505163 6.274352 4.731614 2.501101 4.303187 42 H 6.195785 7.016078 4.496710 5.224879 4.234233 43 H 6.849200 5.674913 6.556659 8.261223 9.376041 44 H 7.091665 8.242642 3.647984 4.460047 6.724186 45 H 7.970149 6.712365 7.409563 9.223222 11.207140 46 H 5.513639 4.974366 4.242911 5.854037 9.416268 47 H 9.700412 8.515544 8.757527 10.637813 13.290363 48 H 7.821840 7.237589 6.324784 7.910422 11.839953 41 42 43 44 45 41 H 0.000000 42 H 5.989781 0.000000 43 H 10.432952 7.587135 0.000000 44 H 5.409282 4.166865 9.274822 0.000000 45 H 11.589690 9.337802 2.281255 10.236699 0.000000 46 H 8.334645 7.935732 4.777578 7.401060 4.298872 47 H 13.105046 11.246561 4.716191 11.429276 2.459456 48 H 10.351870 10.136364 6.332085 8.995973 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628040 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1766904062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1224314844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3219 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3092 1663. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001197 -0.000001755 -0.000001516 2 9 0.000000784 -0.000001199 0.000000973 3 9 -0.000000709 0.000000869 0.000002697 4 8 -0.000000646 0.000000729 0.000000437 5 7 0.000000169 -0.000000677 0.000002554 6 7 0.000000182 -0.000000112 -0.000001474 7 7 -0.000000024 0.000000118 0.000002565 8 7 0.000000421 -0.000000514 0.000004097 9 7 -0.000000811 0.000001256 -0.000003403 10 6 0.000000090 -0.000000095 0.000000655 11 6 0.000000064 -0.000000080 -0.000000514 12 6 0.000000523 -0.000000625 0.000001181 13 6 -0.000000273 0.000000285 0.000000992 14 6 -0.000000350 0.000000462 -0.000001341 15 6 0.000000565 -0.000000620 -0.000000969 16 6 0.000000205 -0.000000386 0.000001386 17 6 -0.000000802 0.000001084 0.000001593 18 6 0.000000176 -0.000000769 -0.000001973 19 6 0.000000248 -0.000000173 0.000001992 20 6 -0.000000957 0.000001331 0.000002020 21 6 0.000000728 -0.000000913 0.000003096 22 6 0.000001208 -0.000001601 -0.000001690 23 6 -0.000000547 0.000000739 0.000002058 24 6 0.000000431 -0.000000279 -0.000002150 25 6 -0.000000556 0.000000367 0.000003818 26 6 0.000000790 -0.000000772 -0.000002740 27 6 -0.000000443 0.000000672 -0.000002149 28 6 0.000000262 -0.000000409 -0.000003093 29 6 -0.000000531 0.000000974 -0.000002119 30 6 -0.000000256 0.000000548 -0.000002913 31 6 -0.000000726 0.000000831 -0.000003055 32 1 0.000000554 -0.000000729 -0.000000602 33 1 0.000000559 -0.000000772 0.000000912 34 1 0.000000931 -0.000001382 0.000001063 35 1 -0.000000734 0.000001081 -0.000001301 36 1 -0.000000573 0.000000852 -0.000000880 37 1 -0.000000231 0.000000376 -0.000002061 38 1 -0.000000580 0.000000825 0.000001312 39 1 -0.000001132 0.000001600 0.000001374 40 1 0.000000427 -0.000000684 0.000001988 41 1 -0.000001492 0.000001998 0.000002256 42 1 0.000001042 -0.000001445 0.000002998 43 1 0.000001585 -0.000002093 -0.000002230 44 1 -0.000000526 0.000000699 0.000004194 45 1 0.000001015 -0.000001447 -0.000003054 46 1 -0.000000661 0.000000929 -0.000001399 47 1 0.000000569 -0.000000743 -0.000003594 48 1 -0.000001165 0.000001649 -0.000001990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004194 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000050 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 100 DE= 1.23D-11 DEPred=-9.80D-12 R=-1.25D+00 Trust test=-1.25D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00254 0.00327 0.00366 0.00637 Eigenvalues --- 0.00674 0.01012 0.01228 0.01488 0.01541 Eigenvalues --- 0.01825 0.01907 0.01920 0.02051 0.02063 Eigenvalues --- 0.02124 0.02130 0.02164 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02204 0.02222 0.02232 Eigenvalues --- 0.02245 0.02256 0.02270 0.02278 0.02441 Eigenvalues --- 0.02487 0.02511 0.02776 0.03285 0.04058 Eigenvalues --- 0.04904 0.05114 0.05436 0.05622 0.05664 Eigenvalues --- 0.05682 0.05966 0.06283 0.06700 0.06984 Eigenvalues --- 0.07880 0.08513 0.08831 0.09207 0.12522 Eigenvalues --- 0.14073 0.14761 0.15549 0.15974 0.15996 Eigenvalues --- 0.16000 0.16005 0.16007 0.16012 0.16038 Eigenvalues --- 0.16051 0.16101 0.16190 0.16333 0.17265 Eigenvalues --- 0.17956 0.20359 0.21032 0.21907 0.22015 Eigenvalues --- 0.22529 0.22768 0.23167 0.23938 0.24241 Eigenvalues --- 0.24498 0.24744 0.24985 0.25012 0.25234 Eigenvalues --- 0.25490 0.25848 0.26183 0.26553 0.27659 Eigenvalues --- 0.28154 0.28707 0.30888 0.32070 0.32292 Eigenvalues --- 0.33097 0.33712 0.34284 0.34451 0.34453 Eigenvalues --- 0.34569 0.34751 0.34900 0.35252 0.35339 Eigenvalues --- 0.35370 0.35398 0.35468 0.35546 0.35572 Eigenvalues --- 0.35713 0.35936 0.35986 0.36209 0.36385 Eigenvalues --- 0.37776 0.41096 0.42042 0.42353 0.42984 Eigenvalues --- 0.43512 0.44657 0.45165 0.45690 0.46018 Eigenvalues --- 0.46585 0.46650 0.47260 0.47456 0.47786 Eigenvalues --- 0.49114 0.49397 0.49757 0.50212 0.52448 Eigenvalues --- 0.53481 0.54004 0.55697 0.56576 0.61287 Eigenvalues --- 0.63338 0.67001 1.26275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-3.66942494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42340318D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 -0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 -0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 -0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 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-1.01163 D11 1.06832 0.00000 0.00000 0.00000 0.00000 1.06832 D12 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D13 1.94719 0.00000 0.00000 0.00001 0.00001 1.94720 D14 -2.25604 0.00000 0.00000 0.00001 0.00001 -2.25603 D15 -0.18821 0.00000 0.00000 0.00001 0.00001 -0.18819 D16 -0.02038 -0.00000 0.00000 0.00000 0.00000 -0.02038 D17 3.12989 0.00000 0.00000 0.00000 0.00000 3.12989 D18 -2.99384 -0.00000 0.00000 -0.00001 -0.00001 -2.99385 D19 0.15642 -0.00000 0.00000 -0.00001 -0.00001 0.15641 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12690 0.00000 0.00000 0.00000 0.00000 3.12690 D22 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D23 -3.12778 0.00000 0.00000 0.00001 0.00001 -3.12778 D24 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D25 3.13252 -0.00000 0.00000 0.00000 0.00000 3.13252 D26 0.01768 0.00000 0.00000 -0.00000 -0.00000 0.01768 D27 -3.13304 -0.00000 0.00000 0.00000 0.00000 -3.13304 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D30 -0.93662 0.00000 0.00000 0.00001 0.00001 -0.93661 D31 1.22119 0.00000 0.00000 0.00001 0.00001 1.22120 D32 -3.01190 0.00000 0.00000 0.00001 0.00001 -3.01189 D33 -3.00728 0.00000 0.00000 0.00001 0.00001 -3.00727 D34 -0.84947 0.00000 0.00000 0.00001 0.00001 -0.84946 D35 1.20063 0.00000 0.00000 0.00001 0.00001 1.20064 D36 1.16883 0.00000 0.00000 0.00001 0.00001 1.16884 D37 -2.95654 -0.00000 0.00000 0.00001 0.00001 -2.95653 D38 -0.90644 0.00000 0.00000 0.00001 0.00001 -0.90643 D39 1.23629 -0.00000 0.00000 -0.00000 -0.00000 1.23629 D40 -0.84481 -0.00000 0.00000 -0.00000 -0.00000 -0.84481 D41 -2.95508 -0.00000 0.00000 -0.00000 -0.00000 -2.95509 D42 -2.98970 -0.00000 0.00000 -0.00000 -0.00000 -2.98970 D43 1.21239 -0.00000 0.00000 -0.00000 -0.00000 1.21239 D44 -0.89788 -0.00000 0.00000 -0.00000 -0.00000 -0.89788 D45 -0.88608 0.00000 0.00000 -0.00000 -0.00000 -0.88608 D46 -2.96718 0.00000 0.00000 -0.00000 -0.00000 -2.96718 D47 1.20573 0.00000 0.00000 -0.00000 -0.00000 1.20573 D48 -3.05714 0.00000 0.00000 0.00000 0.00000 -3.05714 D49 0.07309 0.00000 0.00000 0.00000 0.00000 0.07309 D50 1.15562 0.00000 0.00000 0.00000 0.00000 1.15562 D51 -1.99734 0.00000 0.00000 0.00000 0.00000 -1.99733 D52 -0.95590 0.00000 0.00000 0.00000 0.00000 -0.95590 D53 2.17433 0.00000 0.00000 0.00000 0.00000 2.17433 D54 1.11577 0.00000 0.00000 0.00001 0.00001 1.11578 D55 -0.98279 0.00000 0.00000 0.00001 0.00001 -0.98278 D56 -3.07506 0.00000 0.00000 0.00001 0.00001 -3.07506 D57 -1.05359 -0.00000 0.00000 0.00000 0.00000 -1.05358 D58 3.13104 -0.00000 0.00000 0.00001 0.00001 3.13104 D59 1.03876 -0.00000 0.00000 0.00001 0.00001 1.03877 D60 -3.12178 0.00000 0.00000 0.00001 0.00001 -3.12177 D61 1.06285 0.00000 0.00000 0.00001 0.00001 1.06285 D62 -1.02943 0.00000 0.00000 0.00001 0.00001 -1.02942 D63 1.87913 0.00000 0.00000 0.00003 0.00003 1.87916 D64 -1.25136 0.00000 0.00000 0.00003 0.00003 -1.25134 D65 -2.23769 0.00000 0.00000 0.00003 0.00003 -2.23765 D66 0.91501 0.00000 0.00000 0.00003 0.00003 0.91504 D67 -0.15533 0.00000 0.00000 0.00003 0.00003 -0.15530 D68 2.99736 0.00000 0.00000 0.00003 0.00003 2.99739 D69 -0.00735 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D70 3.12620 -0.00000 0.00000 -0.00000 -0.00000 3.12620 D71 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D73 -3.12841 0.00000 0.00000 0.00000 0.00000 -3.12841 D74 0.01975 0.00000 0.00000 0.00000 0.00000 0.01975 D75 0.00249 0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13253 0.00000 0.00000 0.00000 0.00000 -3.13253 D77 3.13663 -0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D80 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13572 0.00000 0.00000 0.00000 0.00000 3.13572 D84 -0.00595 -0.00000 0.00000 0.00000 0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00001 0.00001 -3.12642 D87 3.13052 -0.00000 0.00000 -0.00001 -0.00001 3.13051 D88 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D89 -2.96780 0.00000 0.00000 0.00005 0.00005 -2.96776 D90 0.17582 0.00000 0.00000 0.00005 0.00005 0.17587 D91 0.18834 0.00000 0.00000 0.00005 0.00005 0.18840 D92 -2.95122 0.00000 0.00000 0.00005 0.00005 -2.95116 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02243 0.00000 0.00000 0.00001 0.00001 0.02244 D103 0.00783 0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12118 -0.00000 0.00000 0.00001 0.00001 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13430 0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000330 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.090023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632927 2.627159 2 9 0 -3.562640 -1.018298 1.751375 3 9 0 -6.953620 -0.906252 -1.480878 4 8 0 -0.769910 0.275700 -1.203497 5 7 0 -2.138930 1.986192 0.764069 6 7 0 1.556362 -1.068371 0.257617 7 7 0 -1.855373 2.696712 -0.349267 8 7 0 -3.726538 3.486163 0.631541 9 7 0 8.613715 0.927786 -1.745949 10 6 0 -1.497854 -0.216115 -0.101704 11 6 0 -0.873062 -1.582483 0.305145 12 6 0 -1.381962 0.793744 1.068172 13 6 0 -2.971753 -0.418652 -0.466330 14 6 0 -0.802275 -2.536197 -0.888772 15 6 0 0.489346 -1.405879 0.914313 16 6 0 -3.934341 -0.803528 0.467704 17 6 0 -3.417784 -0.208118 -1.772174 18 6 0 2.655955 -0.964154 1.077937 19 6 0 -5.274488 -0.974045 0.158769 20 6 0 -4.752336 -0.368046 -2.134219 21 6 0 -3.261069 2.458894 1.325332 22 6 0 2.411908 -1.233590 2.402323 23 6 0 -5.660342 -0.748618 -1.156064 24 6 0 3.943098 -0.572113 0.491572 25 6 0 -2.836249 3.584666 -0.383326 26 6 0 5.139614 -0.645055 1.221751 27 6 0 3.982971 -0.109269 -0.832940 28 6 0 6.342531 -0.258836 0.652481 29 6 0 5.180503 0.278109 -1.414062 30 6 0 6.367931 0.206284 -0.671324 31 6 0 7.605666 0.603761 -1.263604 32 1 0 -1.531023 -2.008845 1.069246 33 1 0 -0.331470 1.063780 1.198724 34 1 0 -1.765585 0.383498 2.000910 35 1 0 -0.133811 -2.135213 -1.652080 36 1 0 -1.794025 -2.674823 -1.327277 37 1 0 -0.424461 -3.511215 -0.570283 38 1 0 -0.985477 1.225344 -1.277963 39 1 0 -2.686379 0.083310 -2.517775 40 1 0 -5.988713 -1.269647 0.918538 41 1 0 -5.088778 -0.202660 -3.151975 42 1 0 -3.687180 2.036030 2.224040 43 1 0 3.095207 -1.209231 3.239881 44 1 0 -2.900709 4.328099 -1.165745 45 1 0 5.137246 -1.017472 2.241133 46 1 0 3.057522 -0.055933 -1.396241 47 1 0 7.264160 -0.319596 1.222243 48 1 0 5.204162 0.637924 -2.437748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454871 0.000000 3 F 8.771106 4.686017 0.000000 4 O 4.545661 4.266736 6.301763 0.000000 5 N 4.998358 3.468239 6.048740 2.944710 0.000000 6 N 2.562172 5.332729 8.687257 3.058254 4.820999 7 N 5.869811 4.596603 6.344606 2.787336 1.350837 8 N 7.094581 4.644465 5.845484 4.734563 2.188144 9 N 9.345230 12.817260 15.677241 9.421883 11.092331 10 C 3.815790 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395722 3.814246 12 C 3.593751 2.916440 6.358539 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826791 14 C 3.952736 4.110232 6.391115 2.829640 4.997052 15 C 1.749183 4.155657 7.834814 2.983045 4.293781 16 C 5.235002 1.353551 3.594936 3.737816 3.330746 17 C 6.233254 3.618393 3.615851 2.751129 3.589288 18 C 2.536736 6.255188 9.944587 4.298689 5.638615 19 C 6.554716 2.338541 2.347876 4.869174 4.354436 20 C 7.394373 4.115342 2.358425 4.140093 4.557674 21 C 5.884006 3.516151 5.730092 4.167396 1.340768 22 C 1.712529 6.013760 10.143940 5.040224 5.810422 23 C 7.505943 3.595314 1.342728 4.996780 4.854528 24 C 3.975736 7.623798 11.078839 5.079812 6.603806 25 C 7.016589 5.125609 6.190776 3.986439 2.087555 26 C 4.702764 8.726342 12.394303 6.453843 7.753073 27 C 4.966843 8.027532 10.984718 4.782822 6.664763 28 C 6.077139 9.994836 13.481765 7.370020 8.774268 29 C 6.285549 9.388461 12.191969 5.954137 7.825337 30 C 6.759510 10.294917 13.392417 7.157988 8.808809 31 C 8.184058 11.681277 14.638994 8.382213 10.048867 32 H 2.797430 2.360921 6.092897 3.311163 4.052531 33 H 3.241601 3.883418 7.410409 2.565925 2.075255 34 H 3.293330 2.292751 6.379813 3.357263 2.058590 35 H 4.400723 4.958616 6.931771 2.533445 5.181144 36 H 4.822401 3.917929 5.456451 3.125655 5.120327 37 H 3.893444 4.631728 7.088366 3.854999 5.911124 38 H 5.145172 4.566463 6.340631 0.976647 2.465611 39 H 6.426975 4.495221 4.501526 2.331779 3.832904 40 H 6.972897 2.577328 2.611570 5.841835 5.044321 41 H 8.347080 5.199730 2.601008 4.762144 5.369178 42 H 5.780787 3.093193 5.749181 4.832933 2.128633 43 H 2.449400 6.824884 11.106588 6.073530 6.613364 44 H 7.958278 6.126311 6.627505 4.578610 3.128740 45 H 4.435313 8.713661 12.651276 6.959329 8.009148 46 H 4.893345 7.393252 10.047546 3.846604 5.986680 47 H 6.780769 10.862217 14.484346 8.413374 9.692507 48 H 7.109451 9.856401 12.292752 6.110983 8.123452 6 7 8 9 10 6 N 0.000000 7 N 5.117040 0.000000 8 N 6.985172 2.255322 0.000000 9 N 7.602970 10.708951 12.824961 0.000000 10 C 3.191189 2.945109 4.383097 10.308049 0.000000 11 C 2.483681 4.438998 5.825807 10.025337 1.556551 12 C 3.571865 2.419615 3.596777 10.385124 1.549792 13 C 4.631421 3.311420 4.125845 11.733431 1.531781 14 C 3.005310 5.365018 6.865237 10.069499 2.546780 15 C 1.297568 4.891380 6.464187 8.861623 2.529189 16 C 5.501100 4.152256 4.297845 12.858905 2.570165 17 C 5.440792 3.592190 4.418244 12.085030 2.544930 18 C 1.375824 5.982552 7.793639 6.859204 4.382379 19 C 6.832216 5.042114 4.744799 14.146629 3.860735 20 C 6.783141 4.579432 4.853516 13.434332 3.840033 21 C 6.065415 2.199277 1.324118 12.360727 3.507283 22 C 2.314956 6.420920 7.943063 7.768019 4.753067 23 C 7.360812 5.196058 4.986833 14.384263 4.326840 24 C 2.448983 6.709285 8.678279 5.391740 5.484767 25 C 6.430909 1.323533 1.353615 11.832897 4.039375 26 C 3.734762 7.909826 9.799182 4.832231 6.781704 27 C 2.828007 6.495670 8.631823 4.832480 5.530422 28 C 4.870182 8.771795 10.742979 3.509818 7.876690 29 C 4.212115 7.515782 9.685632 3.509869 6.824001 30 C 5.063485 8.598179 10.693614 2.592090 7.897687 31 C 6.457880 9.732816 11.845618 1.163535 9.213917 32 H 3.327940 4.925409 5.933547 10.929998 2.141520 33 H 2.999277 2.717540 4.209052 9.418383 2.165571 34 H 4.022726 3.298841 3.917529 11.048307 2.202771 35 H 2.764376 5.292315 7.051416 9.268764 2.819080 36 H 4.039514 5.460189 6.747542 11.021576 2.763149 37 H 3.252163 6.374537 7.830159 10.137828 3.497059 38 H 3.752343 1.945282 4.033723 9.615199 1.929746 39 H 5.199040 3.496122 4.751792 11.357860 2.709178 40 H 7.576640 5.867183 5.274232 15.005303 4.724261 41 H 7.518820 5.168795 5.456931 13.820750 4.711589 42 H 6.403035 3.227062 2.154179 12.973089 3.908247 43 H 3.358837 7.255799 8.682533 7.738170 5.766167 44 H 7.142361 2.102566 2.149672 12.020014 4.873404 45 H 4.093856 8.330789 10.071751 5.636195 7.082062 46 H 2.452297 5.727980 7.917185 5.653431 4.738453 47 H 5.836962 9.733120 11.645951 3.491049 8.862078 48 H 4.845914 7.644436 9.863590 3.491083 7.148671 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905659 3.060897 0.000000 15 C 1.502808 2.892025 3.854867 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827794 4.486792 17 C 3.560863 3.635363 1.395886 3.611265 4.890554 18 C 3.665174 4.403984 5.861180 4.277689 2.217225 19 C 4.445692 4.370796 2.449857 4.851634 5.829161 20 C 4.740688 4.792128 2.440265 4.674933 6.151901 21 C 4.803758 2.523866 3.402062 5.991566 5.401021 22 C 3.912916 4.503720 6.154437 4.781116 2.437232 23 C 5.074300 5.062672 2.795197 5.183406 6.522049 24 C 4.924530 5.527594 6.982571 5.318039 3.578027 25 C 5.570235 3.465695 4.006470 6.469736 6.135878 26 C 6.153959 6.680171 8.288254 6.583068 4.722114 27 C 5.200640 5.762999 6.971249 5.365788 4.115763 28 C 7.344212 7.806952 9.382599 7.655722 5.970262 29 C 6.562249 7.035147 8.236683 6.632487 5.501281 30 C 7.522311 7.964408 9.362813 7.679866 6.298498 31 C 8.895474 9.287126 10.656583 8.982945 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187975 2.617985 34 H 2.745414 1.088793 2.861041 4.219342 3.076894 35 H 2.163962 4.187653 3.522286 1.090995 2.739822 36 H 2.169374 4.235438 2.686742 1.093193 3.442199 37 H 2.165093 4.704680 4.007924 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786056 3.728876 39 H 3.745913 3.881396 2.131157 3.614597 4.907356 40 H 5.161783 5.049963 3.426966 5.636458 6.479493 41 H 5.623864 5.704642 3.426534 5.379738 7.006990 42 H 4.969412 2.862400 3.711521 6.238392 5.568258 43 H 4.949662 5.364072 7.153253 5.830694 3.498206 44 H 6.419489 4.448443 4.798528 7.183223 6.978368 45 H 6.339644 6.867052 8.569994 6.883367 4.849153 46 H 4.546929 5.148233 6.111339 4.615980 3.708981 47 H 8.285549 8.718869 10.374729 8.627693 6.868255 48 H 7.027540 7.462760 8.476345 6.967902 6.135384 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620437 6.751669 0.000000 19 C 1.385825 2.786133 7.983539 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439799 4.090483 6.840295 4.147264 4.709985 22 C 6.648503 7.243158 1.373373 8.011341 8.523836 23 C 2.370383 2.387635 8.613827 1.388700 1.387839 24 C 7.880874 7.709710 1.467739 9.232346 9.085538 25 C 4.602858 4.080721 7.279517 5.198146 4.728736 26 C 9.106611 9.076539 2.508201 10.473380 10.449400 27 C 8.053416 7.460771 2.478558 9.350501 8.835490 28 C 10.292955 10.057100 3.777476 11.649481 11.440004 29 C 9.369704 8.619466 3.758539 10.646526 9.979851 30 C 10.414121 9.856157 4.267154 11.731503 11.230773 31 C 11.753708 11.065000 5.695683 13.054156 12.426688 32 H 2.755101 3.856962 4.315350 3.989149 4.830245 33 H 4.123337 4.468702 3.612730 5.446804 5.718627 34 H 2.909167 4.161242 4.713604 4.189130 5.156044 35 H 4.550922 3.809540 4.075189 5.572616 4.968512 36 H 3.362240 2.986497 5.339828 4.149048 3.837184 37 H 4.552828 4.616815 4.323553 5.521912 5.572783 38 H 3.982395 2.866212 4.858414 5.029625 4.178671 39 H 3.355141 1.084345 6.524328 3.870426 2.149189 40 H 2.154289 3.869942 8.651533 1.083857 3.414797 41 H 3.846536 2.167049 8.857365 3.404489 1.084607 42 H 3.347969 4.591133 7.109853 3.980634 5.090046 43 H 7.567306 8.279009 2.219687 8.921904 9.548428 44 H 5.483624 4.605690 7.994909 5.958346 5.140062 45 H 9.245784 9.484209 2.740926 10.618019 10.833711 46 H 7.274568 6.487995 2.666023 8.525455 7.850854 47 H 11.234320 11.094272 4.655301 12.600674 12.476552 48 H 9.696993 8.688886 4.628180 10.915240 10.011791 21 22 23 24 25 21 C 0.000000 22 C 6.853978 0.000000 23 C 4.711897 8.835075 0.000000 24 C 7.860165 2.536349 9.745354 0.000000 25 C 2.089820 7.649744 5.229721 8.000238 0.000000 26 C 8.956378 3.029934 11.059105 1.403614 9.169581 27 C 7.983089 3.768191 9.669885 1.403619 7.768466 28 C 10.003395 4.411562 12.148238 2.425141 10.004769 29 C 9.138940 4.951277 10.892413 2.426002 8.732929 30 C 10.088535 5.212548 12.075851 2.799651 9.808840 31 C 11.323870 6.617401 13.335196 4.228206 10.894690 32 H 4.797847 4.233772 4.857103 5.688929 5.924605 33 H 3.247295 3.775273 6.101369 4.631215 3.889944 34 H 2.645779 4.497505 5.139777 5.981669 4.132600 35 H 6.304803 4.871529 5.719372 4.864125 6.452125 36 H 5.961846 5.803184 4.322960 6.375279 6.415487 37 H 6.876184 4.697761 5.948910 5.370421 7.496880 38 H 3.671118 5.579703 5.075997 5.536512 3.129238 39 H 4.554464 7.206533 3.375028 7.309974 4.103392 40 H 4.637622 8.530730 2.164087 9.965427 5.932725 41 H 5.520024 9.390066 2.146722 9.746113 5.204146 42 H 1.080769 6.922505 4.803410 8.247727 3.149717 43 H 7.584385 1.081201 9.807964 2.945852 8.443415 44 H 3.135163 8.478643 5.778298 8.578839 1.081215 45 H 9.135399 2.738641 11.322594 2.164555 9.573092 46 H 7.325020 4.028993 8.748638 2.148145 7.001179 47 H 10.886279 5.076644 13.148504 3.409852 10.947117 48 H 9.441231 5.892837 11.027360 3.411068 8.806370 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810330 6.134398 8.076452 7.512760 8.386290 33 H 5.731789 4.911019 6.825685 6.150266 7.008164 34 H 7.024727 6.428019 8.244537 7.740883 8.563079 35 H 6.187769 4.660830 7.125643 5.841465 6.979767 36 H 7.661127 6.340357 8.715502 7.574390 8.680356 37 H 6.510391 5.573839 7.606924 6.818105 7.743810 38 H 6.874860 5.163789 7.721988 6.239798 7.448430 39 H 8.704065 6.881569 9.575427 7.946317 9.241485 40 H 11.149965 10.190615 12.375463 11.514684 12.545624 41 H 11.133068 9.363935 12.047898 10.426390 11.729324 42 H 9.279283 8.531040 10.408232 9.744838 10.622446 43 H 2.927583 4.311139 4.259460 5.312233 5.292630 44 H 9.750856 8.196709 10.477757 9.042680 10.155861 45 H 1.085283 3.406921 2.133555 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323028 3.301018 0.000000 34 H 9.926022 2.578046 1.778475 0.000000 35 H 8.219026 3.061664 4.289488 4.727676 0.000000 36 H 9.955268 2.501204 4.743091 4.520063 1.775665 37 H 9.049677 2.483879 4.905978 4.855763 1.774301 38 H 8.613612 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310299 4.507692 4.621308 3.490971 40 H 13.895270 4.521075 6.125992 4.662534 6.452686 41 H 12.859438 5.808496 6.569964 6.159498 5.525952 42 H 11.905604 4.726899 3.641062 2.544244 6.711930 43 H 6.626655 5.172335 4.590754 5.262997 5.934247 44 H 11.147384 6.857702 4.779904 5.184215 7.047456 45 H 4.583086 6.842657 5.943491 7.047659 6.647593 46 H 4.597651 5.563025 4.412808 5.915750 3.817521 47 H 2.673696 8.957244 7.720614 9.090487 8.141754 48 H 2.673387 8.041587 6.636905 8.267030 6.066426 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983401 4.821881 0.000000 39 H 3.133828 4.672217 2.394670 0.000000 40 H 4.961211 6.180786 6.006826 4.954205 0.000000 41 H 4.505165 6.274354 4.731616 2.501101 4.303187 42 H 6.195807 7.016089 4.496714 5.224895 4.234252 43 H 6.849196 5.674905 6.556680 8.261235 9.376028 44 H 7.091668 8.242646 3.647985 4.460062 6.724192 45 H 7.970125 6.712332 7.409588 9.223233 11.207132 46 H 5.513697 4.974473 4.242818 5.854027 9.416245 47 H 9.700405 8.515543 8.757532 10.637823 13.290352 48 H 7.821897 7.237691 6.324698 7.910414 11.839930 41 42 43 44 45 41 H 0.000000 42 H 5.989804 0.000000 43 H 10.432958 7.587122 0.000000 44 H 5.409300 4.166864 9.274836 0.000000 45 H 11.589698 9.337808 2.281270 10.236731 0.000000 46 H 8.334647 7.935600 4.777567 7.400904 4.298872 47 H 13.105057 11.246529 4.716193 11.429265 2.459457 48 H 10.351875 10.136219 6.332072 8.995795 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1774642901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1232054129 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2479. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2479. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001257 -0.000001736 -0.000001324 2 9 0.000000857 -0.000001227 0.000001124 3 9 -0.000000578 0.000000896 0.000002704 4 8 -0.000000500 0.000000722 0.000000657 5 7 0.000000394 -0.000000563 0.000002346 6 7 0.000000121 -0.000000185 -0.000001374 7 7 -0.000000174 0.000000257 0.000002682 8 7 0.000000199 -0.000000559 0.000004159 9 7 -0.000000813 0.000001208 -0.000003405 10 6 -0.000000049 0.000000123 0.000000539 11 6 0.000000174 -0.000000315 -0.000000694 12 6 0.000000521 -0.000000739 0.000001239 13 6 -0.000000181 0.000000237 0.000001184 14 6 -0.000000390 0.000000590 -0.000001274 15 6 0.000000428 -0.000000592 -0.000001162 16 6 0.000000157 -0.000000338 0.000001211 17 6 -0.000000825 0.000001126 0.000001451 18 6 0.000000619 -0.000000685 -0.000001847 19 6 0.000000140 -0.000000184 0.000001893 20 6 -0.000000953 0.000001352 0.000002012 21 6 0.000000500 -0.000000839 0.000003126 22 6 0.000001122 -0.000001548 -0.000001958 23 6 -0.000000649 0.000000650 0.000002187 24 6 0.000000230 -0.000000296 -0.000002169 25 6 -0.000000126 0.000000205 0.000003641 26 6 0.000000530 -0.000000743 -0.000002762 27 6 -0.000000364 0.000000545 -0.000001963 28 6 0.000000316 -0.000000387 -0.000003032 29 6 -0.000000734 0.000000947 -0.000002226 30 6 -0.000000295 0.000000517 -0.000002870 31 6 -0.000000545 0.000000914 -0.000003130 32 1 0.000000555 -0.000000741 -0.000000576 33 1 0.000000554 -0.000000827 0.000000878 34 1 0.000000958 -0.000001329 0.000001094 35 1 -0.000000744 0.000001064 -0.000001309 36 1 -0.000000566 0.000000843 -0.000000872 37 1 -0.000000223 0.000000365 -0.000002080 38 1 -0.000000631 0.000000823 0.000001288 39 1 -0.000001182 0.000001614 0.000001333 40 1 0.000000449 -0.000000686 0.000001987 41 1 -0.000001471 0.000002007 0.000002261 42 1 0.000001049 -0.000001516 0.000003078 43 1 0.000001524 -0.000002129 -0.000002214 44 1 -0.000000597 0.000000734 0.000004229 45 1 0.000001092 -0.000001402 -0.000003064 46 1 -0.000000627 0.000000924 -0.000001432 47 1 0.000000608 -0.000000735 -0.000003557 48 1 -0.000001139 0.000001634 -0.000002011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004229 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000035 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 101 DE= -8.64D-12 DEPred=-2.09D-11 R= 4.13D-01 Trust test= 4.13D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 Eigenvalues --- 0.00110 0.00212 0.00350 0.00370 0.00648 Eigenvalues --- 0.00671 0.01021 0.01260 0.01482 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02050 0.02064 Eigenvalues --- 0.02124 0.02130 0.02163 0.02171 0.02179 Eigenvalues --- 0.02184 0.02197 0.02204 0.02222 0.02232 Eigenvalues --- 0.02245 0.02256 0.02270 0.02281 0.02451 Eigenvalues --- 0.02486 0.02512 0.02776 0.03276 0.04079 Eigenvalues --- 0.04906 0.05186 0.05453 0.05627 0.05667 Eigenvalues --- 0.05683 0.05966 0.06293 0.06708 0.06973 Eigenvalues --- 0.07881 0.08546 0.08849 0.09222 0.12636 Eigenvalues --- 0.14494 0.14852 0.15680 0.15978 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16012 0.16034 Eigenvalues --- 0.16074 0.16110 0.16204 0.16348 0.17296 Eigenvalues --- 0.17954 0.20367 0.21057 0.21937 0.22106 Eigenvalues --- 0.22573 0.22801 0.23254 0.24016 0.24265 Eigenvalues --- 0.24601 0.24767 0.24984 0.25009 0.25264 Eigenvalues --- 0.25514 0.25870 0.26190 0.26565 0.27659 Eigenvalues --- 0.28138 0.28744 0.30888 0.32118 0.32441 Eigenvalues --- 0.33154 0.33743 0.34301 0.34453 0.34473 Eigenvalues --- 0.34570 0.34754 0.34894 0.35322 0.35342 Eigenvalues --- 0.35374 0.35412 0.35472 0.35550 0.35619 Eigenvalues --- 0.35726 0.35942 0.35993 0.36217 0.36417 Eigenvalues --- 0.37937 0.41273 0.42346 0.42434 0.42956 Eigenvalues --- 0.43521 0.44696 0.45179 0.45886 0.46108 Eigenvalues --- 0.46583 0.46892 0.47329 0.47477 0.47820 Eigenvalues --- 0.49383 0.49555 0.49891 0.50369 0.52444 Eigenvalues --- 0.53538 0.54054 0.55857 0.56691 0.61388 Eigenvalues --- 0.63395 0.67202 1.26420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.47664736D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46225 0.53775 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 0.00000 3.30548 R2 3.23621 0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73025 0.00000 0.00000 -0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 0.00000 -0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 0.00000 -0.00000 0.00000 -0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 0.00000 0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 -0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 -0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 -0.00000 0.00000 2.69958 A1 1.56207 -0.00000 -0.00000 0.00000 -0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 -0.00000 0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 0.00000 1.79110 A8 1.79065 -0.00000 -0.00000 0.00000 -0.00000 1.79065 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90092 0.00000 -0.00000 0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 -0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 -0.00000 -0.00000 0.00000 -0.00000 1.91537 A15 1.94105 0.00000 -0.00000 0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 -0.00000 0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 0.00000 -0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 -0.00000 0.00000 1.88357 A21 1.91743 0.00000 -0.00000 0.00000 -0.00000 1.91743 A22 1.90175 0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 0.00000 -0.00000 0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90663 -0.00000 -0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 -0.00000 0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 -0.00000 0.00000 2.10622 A29 2.03462 -0.00000 -0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 -0.00000 0.00000 1.92332 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 -0.00000 0.00000 0.00000 1.89845 A34 1.89644 -0.00000 -0.00000 0.00000 -0.00000 1.89644 A35 1.89371 0.00000 -0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 -0.00000 0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 -0.00000 0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 -0.00000 0.00000 2.05811 A44 2.09291 -0.00000 -0.00000 0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 -0.00000 0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 -0.00000 0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 -0.00000 0.00000 2.20618 A48 2.04855 -0.00000 -0.00000 0.00000 -0.00000 2.04855 A49 2.11126 0.00000 -0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 0.00000 2.06627 A52 2.12226 -0.00000 -0.00000 0.00000 -0.00000 2.12226 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 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0.00000 2.10859 A73 2.07375 -0.00000 -0.00000 -0.00000 -0.00000 2.07375 A74 2.10084 -0.00000 -0.00000 0.00000 0.00000 2.10084 A75 2.08933 -0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 -0.00000 0.00000 -0.00000 2.10125 A77 2.09259 0.00000 0.00000 -0.00000 0.00000 2.09259 A78 2.08873 -0.00000 -0.00000 0.00000 0.00000 2.08873 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 0.00000 -0.00000 0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 -0.00000 0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 A85 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 -0.00000 0.00000 0.00513 D2 -3.12651 0.00000 0.00000 -0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D4 3.12621 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85312 -0.00000 -0.00000 -0.00000 -0.00000 -2.85312 D6 -0.76855 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-3.13838 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 -0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.210037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632907 2.627160 2 9 0 -3.562645 -1.018312 1.751367 3 9 0 -6.953612 -0.906259 -1.480899 4 8 0 -0.769908 0.275721 -1.203484 5 7 0 -2.138947 1.986192 0.764088 6 7 0 1.556366 -1.068366 0.257616 7 7 0 -1.855389 2.696722 -0.349241 8 7 0 -3.726567 3.486150 0.631562 9 7 0 8.613729 0.927741 -1.745968 10 6 0 -1.497855 -0.216105 -0.101697 11 6 0 -0.873058 -1.582474 0.305143 12 6 0 -1.381972 0.793746 1.068186 13 6 0 -2.971752 -0.418646 -0.466331 14 6 0 -0.802268 -2.536180 -0.888780 15 6 0 0.489350 -1.405869 0.914313 16 6 0 -3.934342 -0.803534 0.467696 17 6 0 -3.417779 -0.208104 -1.772175 18 6 0 2.655959 -0.964145 1.077936 19 6 0 -5.274487 -0.974056 0.158754 20 6 0 -4.752328 -0.368036 -2.134227 21 6 0 -3.261093 2.458880 1.325348 22 6 0 2.411910 -1.233573 2.402324 23 6 0 -5.660337 -0.748621 -1.156079 24 6 0 3.943104 -0.572113 0.491569 25 6 0 -2.836273 3.584668 -0.383299 26 6 0 5.139614 -0.645017 1.221762 27 6 0 3.982984 -0.109316 -0.832959 28 6 0 6.342532 -0.258810 0.652487 29 6 0 5.180518 0.278051 -1.414085 30 6 0 6.367941 0.206261 -0.671335 31 6 0 7.605677 0.603726 -1.263619 32 1 0 -1.531018 -2.008843 1.069242 33 1 0 -0.331483 1.063787 1.198744 34 1 0 -1.765597 0.383491 2.000920 35 1 0 -0.133807 -2.135188 -1.652086 36 1 0 -1.794018 -2.674809 -1.327284 37 1 0 -0.424448 -3.511198 -0.570297 38 1 0 -0.985481 1.225364 -1.277945 39 1 0 -2.686372 0.083333 -2.517771 40 1 0 -5.988713 -1.269667 0.918519 41 1 0 -5.088767 -0.202644 -3.151982 42 1 0 -3.687205 2.036006 2.224051 43 1 0 3.095208 -1.209214 3.239883 44 1 0 -2.900734 4.328105 -1.165713 45 1 0 5.137241 -1.017394 2.241158 46 1 0 3.057540 -0.056008 -1.396270 47 1 0 7.264157 -0.319541 1.222259 48 1 0 5.204183 0.637828 -2.437784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545651 4.266736 6.301764 0.000000 5 N 4.998347 3.468238 6.048738 2.944710 0.000000 6 N 2.562172 5.332736 8.687257 3.058256 4.821014 7 N 5.869798 4.596602 6.344604 2.787337 1.350837 8 N 7.094571 4.644460 5.845474 4.734562 2.188144 9 N 9.345231 12.817275 15.677242 9.421892 11.092373 10 C 3.815784 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373409 2.395721 3.814246 12 C 3.593741 2.916440 6.358539 2.409036 1.444788 13 C 4.998381 2.372116 4.137913 2.423562 2.826790 14 C 3.952742 4.110228 6.391109 2.829641 4.997052 15 C 1.749184 4.155661 7.834815 2.983041 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233251 3.618393 3.615851 2.751130 3.589286 18 C 2.536736 6.255196 9.944588 4.298687 5.638627 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557673 21 C 5.883997 3.516147 5.730086 4.167395 1.340768 22 C 1.712529 6.013766 10.143942 5.040216 5.810422 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623808 11.078840 5.079814 6.603827 25 C 7.016578 5.125606 6.190770 3.986439 2.087555 26 C 4.702765 8.726347 12.394303 6.453838 7.753076 27 C 4.966844 8.027548 10.984720 4.782837 6.664815 28 C 6.077139 9.994844 13.481765 7.370017 8.774279 29 C 6.285551 9.388478 12.191971 5.954152 7.825391 30 C 6.759512 10.294930 13.392418 7.157995 8.808844 31 C 8.184059 11.681291 14.638995 8.382221 10.048906 32 H 2.797432 2.360922 6.092900 3.311163 4.052530 33 H 3.241587 3.883418 7.410409 2.565923 2.075255 34 H 3.293322 2.292752 6.379814 3.357263 2.058590 35 H 4.400728 4.958612 6.931761 2.533446 5.181144 36 H 4.822405 3.917922 5.456444 3.125660 5.120326 37 H 3.893454 4.631725 7.088362 3.855000 5.911124 38 H 5.145161 4.566462 6.340630 0.976646 2.465612 39 H 6.426971 4.495221 4.501525 2.331781 3.832903 40 H 6.972900 2.577328 2.611570 5.841835 5.044320 41 H 8.347079 5.199730 2.601008 4.762145 5.369176 42 H 5.780780 3.093187 5.749174 4.832931 2.128633 43 H 2.449400 6.824890 11.106590 6.073521 6.613362 44 H 7.958266 6.126309 6.627498 4.578610 3.128740 45 H 4.435313 8.713662 12.651276 6.959318 8.009131 46 H 4.893347 7.393273 10.047549 3.846631 5.986752 47 H 6.780769 10.862222 14.484345 8.413368 9.692507 48 H 7.109453 9.856422 12.292754 6.111005 8.123523 6 7 8 9 10 6 N 0.000000 7 N 5.117053 0.000000 8 N 6.985186 2.255322 0.000000 9 N 7.602970 10.708995 12.825014 0.000000 10 C 3.191194 2.945110 4.383095 10.308061 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556552 12 C 3.571879 2.419616 3.596777 10.385155 1.549792 13 C 4.631424 3.311419 4.125839 11.733439 1.531781 14 C 3.005305 5.365019 6.865233 10.069484 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501104 4.152255 4.297838 12.858915 2.570165 17 C 5.440792 3.592189 4.418237 12.085032 2.544930 18 C 1.375824 5.982562 7.793652 6.859204 4.382382 19 C 6.832219 5.042112 4.744790 14.146636 3.860735 20 C 6.783141 4.579430 4.853506 13.434331 3.840033 21 C 6.065429 2.199277 1.324117 12.360775 3.507281 22 C 2.314956 6.420916 7.943065 7.768021 4.753065 23 C 7.360813 5.196057 4.986824 14.384265 4.326840 24 C 2.448983 6.709304 8.678303 5.391741 5.484773 25 C 6.430923 1.323533 1.353615 11.832948 4.039373 26 C 3.734765 7.909826 9.799186 4.832231 6.781704 27 C 2.828004 6.495724 8.631881 4.832480 5.530438 28 C 4.870184 8.771804 10.742994 3.509818 7.876693 29 C 4.212113 7.515840 9.685697 3.509869 6.824017 30 C 5.063484 8.598214 10.693657 2.592090 7.897697 31 C 6.457879 9.732856 11.845667 1.163535 9.213929 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999295 2.717540 4.209053 9.418420 2.165571 34 H 4.022740 3.298841 3.917529 11.048338 2.202771 35 H 2.764372 5.292316 7.051412 9.268750 2.819080 36 H 4.039510 5.460190 6.747535 11.021562 2.763150 37 H 3.252153 6.374538 7.830155 10.137802 3.497059 38 H 3.752350 1.945283 4.033723 9.615220 1.929745 39 H 5.199040 3.496121 4.751786 11.357860 2.709179 40 H 7.576644 5.867182 5.274224 15.005312 4.724261 41 H 7.518818 5.168793 5.456922 13.820746 4.711589 42 H 6.403049 3.227062 2.154179 12.973137 3.908244 43 H 3.358837 7.255795 8.682534 7.738175 5.766164 44 H 7.142374 2.102567 2.149672 12.020068 4.873402 45 H 4.093861 8.330768 10.071732 5.636195 7.082057 46 H 2.452290 5.728059 7.917265 5.653431 4.738478 47 H 5.836964 9.733117 11.645953 3.491050 8.862077 48 H 4.845910 7.644515 9.863677 3.491083 7.148693 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892028 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827790 4.486794 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403994 5.861182 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851629 5.829163 20 C 4.740688 4.792128 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402057 5.991562 5.401024 22 C 3.912916 4.503719 6.154437 4.781118 2.437232 23 C 5.074299 5.062672 2.795197 5.183401 6.522050 24 C 4.924530 5.527612 6.982575 5.318033 3.578027 25 C 5.570235 3.465695 4.006466 6.469734 6.135879 26 C 6.153961 6.680173 8.288254 6.583073 4.722116 27 C 5.200636 5.763040 6.971259 5.365764 4.115761 28 C 7.344214 7.806962 9.382600 7.655723 5.970263 29 C 6.562246 7.035189 8.236693 6.632463 5.501280 30 C 7.522310 7.964435 9.362819 7.679854 6.298498 31 C 8.895473 9.287156 10.656590 8.982931 7.708695 32 H 1.094783 2.806550 2.638640 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187978 2.617989 34 H 2.745415 1.088793 2.861042 4.219342 3.076899 35 H 2.163962 4.187655 3.522281 1.090995 2.739823 36 H 2.169374 4.235438 2.686739 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786057 3.728874 39 H 3.745913 3.881396 2.131158 3.614596 4.907355 40 H 5.161783 5.049963 3.426966 5.636452 6.479495 41 H 5.623864 5.704642 3.426534 5.379735 7.006989 42 H 4.969409 2.862400 3.711516 6.238387 5.568261 43 H 4.949662 5.364071 7.153252 5.830696 3.498206 44 H 6.419489 4.448443 4.798524 7.183221 6.978369 45 H 6.339650 6.867040 8.569991 6.883385 4.849157 46 H 4.546922 5.148290 6.111354 4.615941 3.708978 47 H 8.285552 8.718870 10.374728 8.627699 6.868257 48 H 7.027535 7.462813 8.476360 6.967869 6.135381 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620442 6.751668 0.000000 19 C 1.385825 2.786133 7.983543 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439794 4.090478 6.840309 4.147258 4.709979 22 C 6.648506 7.243155 1.373373 8.011345 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880880 7.709710 1.467739 9.232351 9.085538 25 C 4.602854 4.080716 7.279527 5.198141 4.728730 26 C 9.106614 9.076537 2.508201 10.473383 10.449397 27 C 8.053427 7.460776 2.478558 9.350510 8.835492 28 C 10.292959 10.057098 3.777476 11.649484 11.440002 29 C 9.369716 8.619471 3.758539 10.646535 9.979853 30 C 10.414130 9.856158 4.267155 11.731509 11.230773 31 C 11.753717 11.065002 5.695683 13.054163 12.426688 32 H 2.755103 3.856965 4.315350 3.989151 4.830248 33 H 4.123338 4.468701 3.612743 5.446804 5.718626 34 H 2.909169 4.161242 4.713616 4.189131 5.156045 35 H 4.550917 3.809534 4.075187 5.572608 4.968504 36 H 3.362232 2.986496 5.339826 4.149040 3.837181 37 H 4.552826 4.616813 4.323547 5.521909 5.572781 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651538 1.083857 3.414797 41 H 3.846535 2.167049 8.857363 3.404489 1.084607 42 H 3.347963 4.591127 7.109868 3.980627 5.090039 43 H 7.567309 8.279006 2.219687 8.921908 9.548427 44 H 5.483621 4.605684 7.994918 5.958341 5.140055 45 H 9.245783 9.484205 2.740927 10.618020 10.833708 46 H 7.274584 6.488003 2.666022 8.525466 7.850859 47 H 11.234322 11.094269 4.655302 12.600675 12.476549 48 H 9.697008 8.688893 4.628180 10.915251 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711891 8.835076 0.000000 24 C 7.860189 2.536349 9.745356 0.000000 25 C 2.089820 7.649743 5.229715 8.000261 0.000000 26 C 8.956383 3.029933 11.059105 1.403614 9.169582 27 C 7.983144 3.768194 9.669889 1.403619 7.768525 28 C 10.003410 4.411562 12.148238 2.425141 10.004781 29 C 9.138999 4.951280 10.892417 2.426003 8.732993 30 C 10.088574 5.212550 12.075853 2.799651 9.808881 31 C 11.323915 6.617403 13.335199 4.228206 10.894737 32 H 4.797844 4.233773 4.857106 5.688929 5.924603 33 H 3.247296 3.775271 6.101368 4.631237 3.889945 34 H 2.645779 4.497509 5.139778 5.981687 4.132600 35 H 6.304800 4.871531 5.719364 4.864119 6.452123 36 H 5.961840 5.803185 4.322954 6.375274 6.415485 37 H 6.876181 4.697763 5.948907 5.370409 7.496878 38 H 3.671118 5.579696 5.075997 5.536520 3.129239 39 H 4.554459 7.206529 3.375028 7.309972 4.103387 40 H 4.637616 8.530735 2.164087 9.965433 5.932721 41 H 5.520018 9.390063 2.146722 9.746110 5.204139 42 H 1.080769 6.922509 4.803403 8.247751 3.149717 43 H 7.584387 1.081201 9.807965 2.945854 8.443412 44 H 3.135163 8.478641 5.778291 8.578861 1.081215 45 H 9.135382 2.738638 11.322594 2.164555 9.573070 46 H 7.325093 4.028996 8.748644 2.148144 7.001261 47 H 10.886282 5.076643 13.148503 3.409853 10.947116 48 H 9.441308 5.892841 11.027366 3.411068 8.806458 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810332 6.134395 8.076453 7.512756 8.386289 33 H 5.731793 4.911071 6.825697 6.150317 7.008197 34 H 7.024732 6.428057 8.244548 7.740923 8.563106 35 H 6.187776 4.660804 7.125645 5.841439 6.979755 36 H 7.661132 6.340336 8.715503 7.574368 8.680345 37 H 6.510396 5.573801 7.606922 6.818067 7.743789 38 H 6.874856 5.163819 7.721989 6.239830 7.448447 39 H 8.704060 6.881571 9.575423 7.946320 9.241484 40 H 11.149969 10.190625 12.375468 11.514694 12.545632 41 H 11.133064 9.363933 12.047894 10.426388 11.729321 42 H 9.279289 8.531092 10.408248 9.744894 10.622485 43 H 2.927581 4.311144 4.259460 5.312239 5.292634 44 H 9.750856 8.196768 10.477768 9.042746 10.155902 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323064 3.301017 0.000000 34 H 9.926051 2.578045 1.778475 0.000000 35 H 8.219012 3.061664 4.289493 4.727678 0.000000 36 H 9.955255 2.501203 4.743092 4.520061 1.775665 37 H 9.049653 2.483879 4.905980 4.855764 1.774301 38 H 8.613631 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310302 4.507691 4.621309 3.490965 40 H 13.895278 4.521077 6.125993 4.662535 6.452679 41 H 12.859435 5.808499 6.569963 6.159498 5.525943 42 H 11.905648 4.726895 3.641063 2.544243 6.711926 43 H 6.626659 5.172336 4.590751 5.262999 5.934249 44 H 11.147433 6.857701 4.779904 5.184215 7.047454 45 H 4.583085 6.842663 5.943474 7.047649 6.647612 46 H 4.597651 5.563019 4.412880 5.915801 3.817476 47 H 2.673696 8.957246 7.720615 9.090490 8.141763 48 H 2.673387 8.041581 6.636970 8.267080 6.066389 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983404 4.821882 0.000000 39 H 3.133831 4.672217 2.394668 0.000000 40 H 4.961202 6.180783 6.006826 4.954205 0.000000 41 H 4.505163 6.274352 4.731615 2.501101 4.303187 42 H 6.195799 7.016085 4.496713 5.224891 4.234245 43 H 6.849198 5.674908 6.556673 8.261230 9.376033 44 H 7.091666 8.242645 3.647985 4.460057 6.724187 45 H 7.970141 6.712356 7.409573 9.223228 11.207134 46 H 5.513663 4.974416 4.242868 5.854033 9.416257 47 H 9.700412 8.515550 8.757527 10.637818 13.290356 48 H 7.821866 7.237639 6.324742 7.910419 11.839942 41 42 43 44 45 41 H 0.000000 42 H 5.989797 0.000000 43 H 10.432956 7.587127 0.000000 44 H 5.409292 4.166864 9.274832 0.000000 45 H 11.589694 9.337794 2.281259 10.236708 0.000000 46 H 8.334647 7.935669 4.777574 7.400989 4.298872 47 H 13.105052 11.246534 4.716191 11.429262 2.459456 48 H 10.351874 10.136291 6.332080 8.995888 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1770434369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1227845488 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1522. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2284 1751. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1522. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001232 -0.000001740 -0.000001422 2 9 0.000000824 -0.000001200 0.000000990 3 9 -0.000000695 0.000000881 0.000002682 4 8 -0.000000547 0.000000781 0.000000546 5 7 0.000000416 -0.000000585 0.000002304 6 7 0.000000157 -0.000000161 -0.000001356 7 7 -0.000000224 0.000000200 0.000002704 8 7 0.000000282 -0.000000380 0.000003981 9 7 -0.000000812 0.000001234 -0.000003395 10 6 -0.000000028 0.000000038 0.000000605 11 6 0.000000186 -0.000000212 -0.000000584 12 6 0.000000507 -0.000000706 0.000001193 13 6 -0.000000204 0.000000259 0.000001127 14 6 -0.000000381 0.000000547 -0.000001260 15 6 0.000000451 -0.000000615 -0.000001123 16 6 0.000000256 -0.000000379 0.000001429 17 6 -0.000000834 0.000001115 0.000001467 18 6 0.000000516 -0.000000707 -0.000001850 19 6 0.000000090 -0.000000176 0.000001866 20 6 -0.000000998 0.000001333 0.000002007 21 6 0.000000633 -0.000000941 0.000003154 22 6 0.000001169 -0.000001552 -0.000001945 23 6 -0.000000488 0.000000699 0.000002152 24 6 0.000000224 -0.000000301 -0.000002192 25 6 -0.000000253 0.000000198 0.000003745 26 6 0.000000614 -0.000000761 -0.000002807 27 6 -0.000000383 0.000000585 -0.000001920 28 6 0.000000307 -0.000000388 -0.000003101 29 6 -0.000000674 0.000000971 -0.000002200 30 6 -0.000000316 0.000000491 -0.000002804 31 6 -0.000000572 0.000000900 -0.000003143 32 1 0.000000533 -0.000000733 -0.000000578 33 1 0.000000553 -0.000000811 0.000000883 34 1 0.000000936 -0.000001361 0.000001112 35 1 -0.000000733 0.000001076 -0.000001320 36 1 -0.000000589 0.000000837 -0.000000894 37 1 -0.000000220 0.000000354 -0.000002083 38 1 -0.000000604 0.000000801 0.000001301 39 1 -0.000001163 0.000001610 0.000001340 40 1 0.000000450 -0.000000683 0.000002002 41 1 -0.000001461 0.000002000 0.000002285 42 1 0.000001003 -0.000001529 0.000003131 43 1 0.000001544 -0.000002109 -0.000002220 44 1 -0.000000581 0.000000709 0.000004243 45 1 0.000001067 -0.000001441 -0.000003044 46 1 -0.000000636 0.000000941 -0.000001434 47 1 0.000000585 -0.000000745 -0.000003583 48 1 -0.000001141 0.000001653 -0.000001994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004243 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000015 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 102 DE= 3.23D-11 DEPred=-2.21D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 Eigenvalues --- 0.00139 0.00246 0.00334 0.00355 0.00630 Eigenvalues --- 0.00675 0.01014 0.01234 0.01490 0.01541 Eigenvalues --- 0.01822 0.01906 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02130 0.02161 0.02171 0.02177 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02231 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02447 Eigenvalues --- 0.02483 0.02512 0.02774 0.03289 0.04062 Eigenvalues --- 0.04907 0.05134 0.05443 0.05618 0.05666 Eigenvalues --- 0.05683 0.05969 0.06291 0.06698 0.06994 Eigenvalues --- 0.07874 0.08527 0.08847 0.09215 0.12498 Eigenvalues --- 0.13852 0.14850 0.15594 0.15966 0.15994 Eigenvalues --- 0.16000 0.16004 0.16007 0.16013 0.16031 Eigenvalues --- 0.16067 0.16100 0.16191 0.16340 0.17290 Eigenvalues --- 0.17945 0.20357 0.21063 0.21939 0.22024 Eigenvalues --- 0.22514 0.22794 0.23094 0.23944 0.24235 Eigenvalues --- 0.24524 0.24826 0.24981 0.25014 0.25283 Eigenvalues --- 0.25503 0.25841 0.26223 0.26496 0.27575 Eigenvalues --- 0.28166 0.28751 0.30882 0.32076 0.32278 Eigenvalues --- 0.33136 0.33718 0.34286 0.34439 0.34453 Eigenvalues --- 0.34568 0.34742 0.34909 0.35207 0.35342 Eigenvalues --- 0.35368 0.35401 0.35470 0.35547 0.35565 Eigenvalues --- 0.35744 0.35937 0.35978 0.36232 0.36418 Eigenvalues --- 0.37838 0.41009 0.42051 0.42351 0.42952 Eigenvalues --- 0.43515 0.44655 0.45148 0.45773 0.45950 Eigenvalues --- 0.46564 0.46624 0.47212 0.47446 0.47790 Eigenvalues --- 0.49077 0.49398 0.49701 0.50245 0.52478 Eigenvalues --- 0.53381 0.54010 0.55527 0.56606 0.61306 Eigenvalues --- 0.63407 0.66916 1.26236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.54090052D-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= 1.38654323D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 -0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 -0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 -0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 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2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 0.00000 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0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12642 D87 3.13051 -0.00000 0.00000 -0.00000 -0.00000 3.13051 D88 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D89 -2.96779 0.00000 0.00000 0.00003 0.00003 -2.96776 D90 0.17584 0.00000 0.00000 0.00003 0.00003 0.17587 D91 0.18836 0.00000 0.00000 0.00003 0.00003 0.18839 D92 -2.95120 0.00000 0.00000 0.00003 0.00003 -2.95117 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02244 0.00000 0.00000 0.00000 0.00000 0.02244 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.956165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632919 2.627161 2 9 0 -3.562642 -1.018303 1.751372 3 9 0 -6.953617 -0.906257 -1.480886 4 8 0 -0.769909 0.275707 -1.203492 5 7 0 -2.138937 1.986193 0.764074 6 7 0 1.556363 -1.068368 0.257617 7 7 0 -1.855378 2.696716 -0.349259 8 7 0 -3.726549 3.486159 0.631545 9 7 0 8.613720 0.927770 -1.745957 10 6 0 -1.497854 -0.216111 -0.101701 11 6 0 -0.873060 -1.582479 0.305146 12 6 0 -1.381966 0.793746 1.068177 13 6 0 -2.971752 -0.418650 -0.466330 14 6 0 -0.802273 -2.536191 -0.888773 15 6 0 0.489348 -1.405874 0.914314 16 6 0 -3.934341 -0.803530 0.467701 17 6 0 -3.417782 -0.208114 -1.772174 18 6 0 2.655957 -0.964151 1.077937 19 6 0 -5.274488 -0.974050 0.158764 20 6 0 -4.752333 -0.368044 -2.134222 21 6 0 -3.261079 2.458890 1.325335 22 6 0 2.411909 -1.233583 2.402324 23 6 0 -5.660340 -0.748621 -1.156070 24 6 0 3.943100 -0.572113 0.491571 25 6 0 -2.836257 3.584667 -0.383319 26 6 0 5.139615 -0.645048 1.221753 27 6 0 3.982975 -0.109278 -0.832944 28 6 0 6.342532 -0.258833 0.652481 29 6 0 5.180507 0.278096 -1.414067 30 6 0 6.367935 0.206276 -0.671328 31 6 0 7.605670 0.603749 -1.263610 32 1 0 -1.531021 -2.008843 1.069247 33 1 0 -0.331475 1.063784 1.198732 34 1 0 -1.765590 0.383497 2.000914 35 1 0 -0.133810 -2.135204 -1.652080 36 1 0 -1.794023 -2.674819 -1.327277 37 1 0 -0.424456 -3.511209 -0.570286 38 1 0 -0.985478 1.225350 -1.277956 39 1 0 -2.686376 0.083317 -2.517773 40 1 0 -5.988713 -1.269654 0.918531 41 1 0 -5.088774 -0.202656 -3.151977 42 1 0 -3.687191 2.036023 2.224041 43 1 0 3.095208 -1.209224 3.239882 44 1 0 -2.900717 4.328101 -1.165737 45 1 0 5.137246 -1.017457 2.241138 46 1 0 3.057526 -0.055948 -1.396247 47 1 0 7.264161 -0.319588 1.222244 48 1 0 5.204167 0.637902 -2.437756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545658 4.266737 6.301764 0.000000 5 N 4.998355 3.468239 6.048740 2.944710 0.000000 6 N 2.562172 5.332732 8.687257 3.058255 4.821005 7 N 5.869807 4.596604 6.344606 2.787336 1.350837 8 N 7.094579 4.644464 5.845480 4.734562 2.188144 9 N 9.345230 12.817266 15.677241 9.421886 11.092346 10 C 3.815788 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395722 3.814246 12 C 3.593749 2.916440 6.358539 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826791 14 C 3.952737 4.110230 6.391112 2.829640 4.997052 15 C 1.749184 4.155659 7.834815 2.983043 4.293783 16 C 5.235003 1.353551 3.594936 3.737816 3.330746 17 C 6.233253 3.618393 3.615851 2.751129 3.589287 18 C 2.536736 6.255191 9.944588 4.298688 5.638620 19 C 6.554718 2.338541 2.347876 4.869175 4.354436 20 C 7.394373 4.115342 2.358425 4.140094 4.557674 21 C 5.884005 3.516151 5.730089 4.167395 1.340768 22 C 1.712529 6.013763 10.143941 5.040221 5.810423 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623802 11.078839 5.079812 6.603814 25 C 7.016586 5.125609 6.190775 3.986439 2.087555 26 C 4.702765 8.726345 12.394303 6.453842 7.753078 27 C 4.966843 8.027537 10.984718 4.782826 6.664778 28 C 6.077139 9.994840 13.481765 7.370020 8.774276 29 C 6.285550 9.388467 12.191969 5.954141 7.825353 30 C 6.759511 10.294922 13.392417 7.157991 8.808822 31 C 8.184058 11.681282 14.638994 8.382216 10.048881 32 H 2.797431 2.360921 6.092899 3.311163 4.052530 33 H 3.241597 3.883418 7.410409 2.565924 2.075255 34 H 3.293329 2.292751 6.379812 3.357263 2.058590 35 H 4.400725 4.958613 6.931766 2.533445 5.181144 36 H 4.822402 3.917926 5.456448 3.125657 5.120327 37 H 3.893447 4.631727 7.088365 3.854999 5.911124 38 H 5.145168 4.566463 6.340631 0.976646 2.465611 39 H 6.426974 4.495221 4.501525 2.331780 3.832904 40 H 6.972898 2.577328 2.611570 5.841835 5.044321 41 H 8.347080 5.199730 2.601008 4.762144 5.369177 42 H 5.780787 3.093191 5.749177 4.832932 2.128633 43 H 2.449400 6.824887 11.106589 6.073527 6.613364 44 H 7.958275 6.126312 6.627505 4.578610 3.128740 45 H 4.435313 8.713663 12.651276 6.959327 8.009149 46 H 4.893346 7.393258 10.047546 3.846610 5.986698 47 H 6.780769 10.862221 14.484346 8.413373 9.692512 48 H 7.109451 9.856407 12.292752 6.110988 8.123471 6 7 8 9 10 6 N 0.000000 7 N 5.117044 0.000000 8 N 6.985177 2.255322 0.000000 9 N 7.602970 10.708965 12.824979 0.000000 10 C 3.191191 2.945110 4.383096 10.308054 0.000000 11 C 2.483681 4.438998 5.825806 10.025336 1.556551 12 C 3.571870 2.419616 3.596777 10.385136 1.549792 13 C 4.631422 3.311421 4.125843 11.733433 1.531781 14 C 3.005309 5.365019 6.865235 10.069494 2.546780 15 C 1.297568 4.891381 6.464188 8.861623 2.529189 16 C 5.501101 4.152257 4.297843 12.858908 2.570165 17 C 5.440792 3.592190 4.418241 12.085030 2.544930 18 C 1.375824 5.982556 7.793645 6.859204 4.382380 19 C 6.832217 5.042115 4.744796 14.146632 3.860735 20 C 6.783141 4.579432 4.853512 13.434331 3.840033 21 C 6.065420 2.199277 1.324118 12.360744 3.507282 22 C 2.314956 6.420919 7.943066 7.768020 4.753067 23 C 7.360812 5.196059 4.986830 14.384264 4.326840 24 C 2.448983 6.709291 8.678288 5.391741 5.484770 25 C 6.430914 1.323533 1.353615 11.832914 4.039374 26 C 3.734763 7.909829 9.799188 4.832231 6.781705 27 C 2.828006 6.495684 8.631839 4.832480 5.530426 28 C 4.870182 8.771801 10.742988 3.509818 7.876692 29 C 4.212115 7.515798 9.685651 3.509869 6.824006 30 C 5.063484 8.598191 10.693629 2.592090 7.897691 31 C 6.457880 9.732829 11.845635 1.163535 9.213921 32 H 3.327939 4.925409 5.933546 10.929997 2.141520 33 H 2.999284 2.717540 4.209053 9.418397 2.165571 34 H 4.022732 3.298841 3.917530 11.048319 2.202771 35 H 2.764375 5.292315 7.051414 9.268760 2.819080 36 H 4.039513 5.460190 6.747539 11.021572 2.763150 37 H 3.252159 6.374537 7.830158 10.137818 3.497059 38 H 3.752345 1.945282 4.033722 9.615206 1.929745 39 H 5.199040 3.496122 4.751789 11.357860 2.709179 40 H 7.576642 5.867184 5.274230 15.005306 4.724260 41 H 7.518819 5.168795 5.456927 13.820748 4.711589 42 H 6.403041 3.227062 2.154179 12.973107 3.908245 43 H 3.358837 7.255798 8.682535 7.738172 5.766167 44 H 7.142365 2.102567 2.149672 12.020031 4.873403 45 H 4.093857 8.330788 10.071753 5.636195 7.082062 46 H 2.452295 5.727999 7.917205 5.653431 4.738459 47 H 5.836962 9.733124 11.645958 3.491050 8.862079 48 H 4.845913 7.644457 9.863613 3.491083 7.148677 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827792 4.486792 17 C 3.560863 3.635363 1.395886 3.611265 4.890554 18 C 3.665174 4.403989 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851631 5.829162 20 C 4.740688 4.792128 2.440265 4.674931 6.151901 21 C 4.803757 2.523866 3.402060 5.991564 5.401022 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074300 5.062672 2.795197 5.183404 6.522050 24 C 4.924530 5.527601 6.982572 5.318037 3.578027 25 C 5.570235 3.465695 4.006469 6.469735 6.135878 26 C 6.153959 6.680175 8.288255 6.583067 4.722114 27 C 5.200639 5.763012 6.971251 5.365782 4.115763 28 C 7.344213 7.806959 9.382600 7.655721 5.970262 29 C 6.562249 7.035160 8.236686 6.632480 5.501281 30 C 7.522310 7.964418 9.362815 7.679862 6.298498 31 C 8.895473 9.287137 10.656585 8.982940 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187976 2.617987 34 H 2.745414 1.088793 2.861041 4.219342 3.076897 35 H 2.163962 4.187653 3.522283 1.090995 2.739823 36 H 2.169374 4.235438 2.686741 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786056 3.728875 39 H 3.745913 3.881396 2.131157 3.614597 4.907356 40 H 5.161783 5.049963 3.426966 5.636455 6.479494 41 H 5.623864 5.704642 3.426534 5.379737 7.006989 42 H 4.969411 2.862401 3.711518 6.238390 5.568260 43 H 4.949662 5.364073 7.153253 5.830694 3.498206 44 H 6.419489 4.448443 4.798527 7.183222 6.978368 45 H 6.339645 6.867053 8.569995 6.883370 4.849153 46 H 4.546927 5.148248 6.111342 4.615971 3.708981 47 H 8.285550 8.718874 10.374730 8.627692 6.868255 48 H 7.027539 7.462775 8.476349 6.967893 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620439 6.751668 0.000000 19 C 1.385825 2.786133 7.983541 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439797 4.090480 6.840301 4.147262 4.709982 22 C 6.648504 7.243157 1.373373 8.011343 8.523836 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880876 7.709710 1.467739 9.232348 9.085538 25 C 4.602858 4.080720 7.279521 5.198146 4.728734 26 C 9.106613 9.076539 2.508201 10.473382 10.449399 27 C 8.053419 7.460772 2.478558 9.350504 8.835490 28 C 10.292957 10.057100 3.777476 11.649483 11.440003 29 C 9.369708 8.619467 3.758539 10.646529 9.979851 30 C 10.414124 9.856157 4.267154 11.731505 11.230773 31 C 11.753711 11.065001 5.695683 13.054158 12.426688 32 H 2.755101 3.856963 4.315350 3.989150 4.830247 33 H 4.123337 4.468702 3.612736 5.446804 5.718627 34 H 2.909167 4.161241 4.713610 4.189130 5.156044 35 H 4.550919 3.809537 4.075188 5.572612 4.968508 36 H 3.362236 2.986497 5.339827 4.149045 3.837183 37 H 4.552827 4.616815 4.323550 5.521911 5.572782 38 H 3.982395 2.866212 4.858415 5.029625 4.178671 39 H 3.355141 1.084345 6.524327 3.870426 2.149189 40 H 2.154289 3.869942 8.651535 1.083857 3.414797 41 H 3.846536 2.167049 8.857364 3.404489 1.084607 42 H 3.347966 4.591129 7.109861 3.980630 5.090042 43 H 7.567308 8.279008 2.219687 8.921906 9.548428 44 H 5.483625 4.605688 7.994912 5.958346 5.140061 45 H 9.245785 9.484209 2.740926 10.618021 10.833711 46 H 7.274572 6.487996 2.666023 8.525458 7.850855 47 H 11.234322 11.094272 4.655301 12.600675 12.476551 48 H 9.696997 8.688887 4.628180 10.915242 10.011791 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711894 8.835076 0.000000 24 C 7.860174 2.536349 9.745355 0.000000 25 C 2.089819 7.649745 5.229720 8.000246 0.000000 26 C 8.956385 3.029934 11.059105 1.403614 9.169585 27 C 7.983105 3.768192 9.669885 1.403619 7.768482 28 C 10.003404 4.411563 12.148238 2.425141 10.004776 29 C 9.138958 4.951277 10.892413 2.426002 8.732946 30 C 10.088549 5.212549 12.075852 2.799651 9.808854 31 C 11.323886 6.617402 13.335197 4.228206 10.894706 32 H 4.797846 4.233772 4.857105 5.688929 5.924605 33 H 3.247295 3.775273 6.101368 4.631224 3.889944 34 H 2.645780 4.497509 5.139777 5.981677 4.132600 35 H 6.304801 4.871530 5.719368 4.864123 6.452124 36 H 5.961843 5.803184 4.322958 6.375277 6.415487 37 H 6.876183 4.697761 5.948909 5.370416 7.496879 38 H 3.671117 5.579701 5.075998 5.536514 3.129238 39 H 4.554461 7.206532 3.375028 7.309973 4.103390 40 H 4.637620 8.530732 2.164087 9.965429 5.932725 41 H 5.520020 9.390065 2.146722 9.746112 5.204144 42 H 1.080769 6.922509 4.803406 8.247737 3.149717 43 H 7.584388 1.081201 9.807965 2.945852 8.443415 44 H 3.135163 8.478643 5.778297 8.578846 1.081215 45 H 9.135401 2.738641 11.322595 2.164555 9.573091 46 H 7.325038 4.028993 8.748639 2.148144 7.001198 47 H 10.886287 5.076644 13.148504 3.409853 10.947122 48 H 9.441252 5.892838 11.027361 3.411068 8.806393 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810330 6.134397 8.076452 7.512759 8.386290 33 H 5.731795 4.911034 6.825693 6.150282 7.008176 34 H 7.024732 6.428031 8.244545 7.740896 8.563090 35 H 6.187770 4.660823 7.125642 5.841458 6.979763 36 H 7.661127 6.340352 8.715501 7.574384 8.680353 37 H 6.510389 5.573828 7.606920 6.818094 7.743802 38 H 6.874861 5.163796 7.721990 6.239807 7.448435 39 H 8.704063 6.881569 9.575425 7.946317 9.241484 40 H 11.149967 10.190618 12.375466 11.514687 12.545627 41 H 11.133066 9.363933 12.047897 10.426388 11.729323 42 H 9.279291 8.531056 10.408243 9.744855 10.622461 43 H 2.927583 4.311140 4.259460 5.312235 5.292631 44 H 9.750859 8.196724 10.477764 9.042698 10.155874 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323042 3.301017 0.000000 34 H 9.926033 2.578045 1.778475 0.000000 35 H 8.219022 3.061664 4.289490 4.727677 0.000000 36 H 9.955264 2.501204 4.743091 4.520062 1.775665 37 H 9.049668 2.483879 4.905979 4.855764 1.774301 38 H 8.613618 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310301 4.507692 4.621308 3.490968 40 H 13.895273 4.521076 6.125992 4.662534 6.452682 41 H 12.859437 5.808498 6.569964 6.159497 5.525948 42 H 11.905621 4.726898 3.641063 2.544244 6.711928 43 H 6.626656 5.172335 4.590754 5.263000 5.934248 44 H 11.147400 6.857702 4.779904 5.184215 7.047455 45 H 4.583086 6.842658 5.943491 7.047662 6.647597 46 H 4.597651 5.563023 4.412827 5.915764 3.817511 47 H 2.673696 8.957244 7.720619 9.090493 8.141755 48 H 2.673387 8.041585 6.636924 8.267045 6.066416 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133830 4.672217 2.394669 0.000000 40 H 4.961206 6.180785 6.006826 4.954205 0.000000 41 H 4.505164 6.274354 4.731616 2.501101 4.303187 42 H 6.195804 7.016088 4.496713 5.224892 4.234249 43 H 6.849197 5.674905 6.556678 8.261234 9.376030 44 H 7.091668 8.242646 3.647985 4.460060 6.724192 45 H 7.970127 6.712334 7.409586 9.223232 11.207134 46 H 5.513690 4.974459 4.242830 5.854027 9.416248 47 H 9.700405 8.515541 8.757533 10.637822 13.290355 48 H 7.821889 7.237677 6.324709 7.910414 11.839933 41 42 43 44 45 41 H 0.000000 42 H 5.989799 0.000000 43 H 10.432958 7.587127 0.000000 44 H 5.409298 4.166864 9.274835 0.000000 45 H 11.589697 9.337811 2.281268 10.236729 0.000000 46 H 8.334646 7.935618 4.777568 7.400924 4.298872 47 H 13.105055 11.246538 4.716193 11.429270 2.459457 48 H 10.351873 10.136239 6.332074 8.995818 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772655989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230067184 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3344 2804. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001267 -0.000001733 -0.000001323 2 9 0.000000855 -0.000001214 0.000001081 3 9 -0.000000580 0.000000892 0.000002709 4 8 -0.000000546 0.000000735 0.000000665 5 7 0.000000363 -0.000000561 0.000002384 6 7 0.000000155 -0.000000167 -0.000001416 7 7 -0.000000119 0.000000201 0.000002621 8 7 0.000000274 -0.000000619 0.000004157 9 7 -0.000000850 0.000001213 -0.000003384 10 6 -0.000000012 0.000000081 0.000000486 11 6 0.000000125 -0.000000268 -0.000000616 12 6 0.000000485 -0.000000725 0.000001216 13 6 -0.000000220 0.000000242 0.000001198 14 6 -0.000000380 0.000000564 -0.000001299 15 6 0.000000461 -0.000000601 -0.000001157 16 6 0.000000157 -0.000000352 0.000001206 17 6 -0.000000817 0.000001112 0.000001492 18 6 0.000000511 -0.000000697 -0.000001872 19 6 0.000000208 -0.000000177 0.000001928 20 6 -0.000000937 0.000001353 0.000002014 21 6 0.000000475 -0.000000813 0.000003154 22 6 0.000001146 -0.000001559 -0.000001928 23 6 -0.000000679 0.000000662 0.000002155 24 6 0.000000280 -0.000000291 -0.000002156 25 6 -0.000000221 0.000000259 0.000003702 26 6 0.000000517 -0.000000760 -0.000002776 27 6 -0.000000380 0.000000559 -0.000001947 28 6 0.000000315 -0.000000429 -0.000002918 29 6 -0.000000819 0.000000956 -0.000002295 30 6 -0.000000387 0.000000484 -0.000002824 31 6 -0.000000355 0.000000965 -0.000003224 32 1 0.000000552 -0.000000740 -0.000000592 33 1 0.000000566 -0.000000810 0.000000882 34 1 0.000000956 -0.000001333 0.000001107 35 1 -0.000000740 0.000001065 -0.000001313 36 1 -0.000000567 0.000000847 -0.000000873 37 1 -0.000000224 0.000000370 -0.000002071 38 1 -0.000000619 0.000000820 0.000001278 39 1 -0.000001174 0.000001616 0.000001339 40 1 0.000000437 -0.000000686 0.000001979 41 1 -0.000001475 0.000002006 0.000002259 42 1 0.000001073 -0.000001506 0.000003047 43 1 0.000001524 -0.000002124 -0.000002207 44 1 -0.000000570 0.000000720 0.000004221 45 1 0.000001085 -0.000001389 -0.000003066 46 1 -0.000000620 0.000000916 -0.000001430 47 1 0.000000620 -0.000000716 -0.000003574 48 1 -0.000001114 0.000001633 -0.000002019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004221 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000040 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 103 DE= -4.14D-11 DEPred=-2.96D-12 R= 1.40D+01 Trust test= 1.40D+01 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 Eigenvalues --- 0.00098 0.00221 0.00353 0.00381 0.00642 Eigenvalues --- 0.00669 0.01020 0.01258 0.01481 0.01542 Eigenvalues --- 0.01823 0.01910 0.01919 0.02050 0.02064 Eigenvalues --- 0.02124 0.02130 0.02164 0.02172 0.02179 Eigenvalues --- 0.02184 0.02197 0.02203 0.02222 0.02233 Eigenvalues --- 0.02245 0.02256 0.02270 0.02284 0.02442 Eigenvalues --- 0.02486 0.02511 0.02775 0.03278 0.04063 Eigenvalues --- 0.04908 0.05160 0.05462 0.05627 0.05667 Eigenvalues --- 0.05683 0.05969 0.06295 0.06706 0.06986 Eigenvalues --- 0.07880 0.08545 0.08862 0.09226 0.12616 Eigenvalues --- 0.14414 0.14883 0.15651 0.15975 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16014 0.16033 Eigenvalues --- 0.16067 0.16110 0.16201 0.16337 0.17289 Eigenvalues --- 0.17969 0.20362 0.21091 0.21922 0.22095 Eigenvalues --- 0.22562 0.22808 0.23205 0.24003 0.24256 Eigenvalues --- 0.24572 0.24811 0.24987 0.25013 0.25276 Eigenvalues --- 0.25488 0.25868 0.26221 0.26597 0.27680 Eigenvalues --- 0.28165 0.28723 0.30916 0.32126 0.32502 Eigenvalues --- 0.33192 0.33790 0.34301 0.34453 0.34470 Eigenvalues --- 0.34571 0.34763 0.34900 0.35308 0.35342 Eigenvalues --- 0.35374 0.35419 0.35474 0.35551 0.35626 Eigenvalues --- 0.35733 0.35940 0.35990 0.36259 0.36445 Eigenvalues --- 0.37900 0.41294 0.42344 0.42512 0.42636 Eigenvalues --- 0.43524 0.44705 0.45182 0.45867 0.46202 Eigenvalues --- 0.46586 0.46972 0.47360 0.47486 0.47810 Eigenvalues --- 0.49371 0.49596 0.49880 0.50323 0.52469 Eigenvalues --- 0.53548 0.54030 0.55799 0.56804 0.61501 Eigenvalues --- 0.63406 0.67216 1.26429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.54777510D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.22639 0.77361 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 -0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 0.00000 -0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 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0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 -0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 -0.00000 0.00000 -0.00252 D99 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 -0.00000 0.00000 3.13916 D101 -3.13173 -0.00000 -0.00000 0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 -0.00000 0.00000 -0.00000 0.02244 D103 0.00784 0.00000 -0.00000 0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 -0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 -0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 -0.00000 0.00000 -0.00452 D107 -0.00617 0.00000 0.00000 -0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 -0.00000 0.00000 3.13905 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12493 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 -0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00274 0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.428919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632910 2.627160 2 9 0 -3.562644 -1.018310 1.751368 3 9 0 -6.953613 -0.906259 -1.480896 4 8 0 -0.769908 0.275717 -1.203486 5 7 0 -2.138945 1.986192 0.764085 6 7 0 1.556366 -1.068366 0.257616 7 7 0 -1.855387 2.696721 -0.349245 8 7 0 -3.726563 3.486152 0.631558 9 7 0 8.613726 0.927748 -1.745965 10 6 0 -1.497855 -0.216107 -0.101698 11 6 0 -0.873059 -1.582475 0.305144 12 6 0 -1.381971 0.793746 1.068184 13 6 0 -2.971752 -0.418647 -0.466330 14 6 0 -0.802269 -2.536183 -0.888778 15 6 0 0.489349 -1.405870 0.914313 16 6 0 -3.934342 -0.803533 0.467697 17 6 0 -3.417779 -0.208107 -1.772175 18 6 0 2.655958 -0.964147 1.077936 19 6 0 -5.274487 -0.974054 0.158757 20 6 0 -4.752329 -0.368038 -2.134226 21 6 0 -3.261090 2.458883 1.325345 22 6 0 2.411910 -1.233576 2.402324 23 6 0 -5.660337 -0.748621 -1.156077 24 6 0 3.943103 -0.572114 0.491569 25 6 0 -2.836269 3.584667 -0.383304 26 6 0 5.139614 -0.645025 1.221759 27 6 0 3.982982 -0.109307 -0.832956 28 6 0 6.342532 -0.258815 0.652486 29 6 0 5.180515 0.278061 -1.414081 30 6 0 6.367939 0.206265 -0.671333 31 6 0 7.605675 0.603732 -1.263617 32 1 0 -1.531019 -2.008843 1.069243 33 1 0 -0.331481 1.063786 1.198741 34 1 0 -1.765595 0.383493 2.000919 35 1 0 -0.133807 -2.135192 -1.652084 36 1 0 -1.794019 -2.674811 -1.327283 37 1 0 -0.424450 -3.511201 -0.570294 38 1 0 -0.985481 1.225361 -1.277947 39 1 0 -2.686373 0.083329 -2.517772 40 1 0 -5.988713 -1.269664 0.918522 41 1 0 -5.088769 -0.202647 -3.151981 42 1 0 -3.687202 2.036011 2.224049 43 1 0 3.095208 -1.209217 3.239883 44 1 0 -2.900730 4.328104 -1.165719 45 1 0 5.137242 -1.017409 2.241153 46 1 0 3.057537 -0.055995 -1.396265 47 1 0 7.264158 -0.319552 1.222256 48 1 0 5.204179 0.637845 -2.437777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545652 4.266736 6.301764 0.000000 5 N 4.998349 3.468238 6.048739 2.944710 0.000000 6 N 2.562172 5.332735 8.687257 3.058256 4.821012 7 N 5.869801 4.596602 6.344605 2.787337 1.350837 8 N 7.094573 4.644461 5.845476 4.734562 2.188144 9 N 9.345231 12.817273 15.677242 9.421891 11.092366 10 C 3.815785 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373409 2.395721 3.814246 12 C 3.593743 2.916440 6.358539 2.409037 1.444788 13 C 4.998381 2.372116 4.137913 2.423563 2.826790 14 C 3.952741 4.110229 6.391110 2.829641 4.997052 15 C 1.749184 4.155660 7.834815 2.983041 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233251 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255195 9.944588 4.298687 5.638626 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557673 21 C 5.883999 3.516148 5.730086 4.167395 1.340768 22 C 1.712529 6.013766 10.143941 5.040217 5.810422 23 C 7.505944 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623806 11.078840 5.079813 6.603824 25 C 7.016580 5.125607 6.190771 3.986439 2.087555 26 C 4.702765 8.726347 12.394303 6.453839 7.753076 27 C 4.966844 8.027546 10.984720 4.782834 6.664806 28 C 6.077139 9.994843 13.481765 7.370018 8.774279 29 C 6.285551 9.388476 12.191970 5.954149 7.825382 30 C 6.759511 10.294928 13.392418 7.157994 8.808839 31 C 8.184059 11.681289 14.638994 8.382220 10.048900 32 H 2.797432 2.360922 6.092900 3.311163 4.052530 33 H 3.241590 3.883418 7.410409 2.565924 2.075255 34 H 3.293324 2.292752 6.379813 3.357263 2.058590 35 H 4.400728 4.958612 6.931763 2.533446 5.181144 36 H 4.822404 3.917923 5.456445 3.125659 5.120326 37 H 3.893452 4.631726 7.088363 3.854999 5.911124 38 H 5.145163 4.566462 6.340630 0.976646 2.465611 39 H 6.426972 4.495221 4.501525 2.331780 3.832903 40 H 6.972900 2.577328 2.611570 5.841835 5.044320 41 H 8.347079 5.199730 2.601008 4.762145 5.369176 42 H 5.780782 3.093188 5.749174 4.832932 2.128633 43 H 2.449400 6.824890 11.106590 6.073522 6.613363 44 H 7.958269 6.126310 6.627500 4.578610 3.128740 45 H 4.435313 8.713662 12.651276 6.959320 8.009135 46 H 4.893347 7.393270 10.047549 3.846626 5.986740 47 H 6.780769 10.862222 14.484345 8.413369 9.692508 48 H 7.109453 9.856418 12.292754 6.111001 8.123511 6 7 8 9 10 6 N 0.000000 7 N 5.117051 0.000000 8 N 6.985184 2.255322 0.000000 9 N 7.602970 10.708988 12.825006 0.000000 10 C 3.191193 2.945110 4.383095 10.308060 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556552 12 C 3.571877 2.419616 3.596777 10.385151 1.549792 13 C 4.631423 3.311419 4.125840 11.733437 1.531781 14 C 3.005306 5.365019 6.865233 10.069486 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501103 4.152256 4.297839 12.858913 2.570165 17 C 5.440792 3.592189 4.418238 12.085031 2.544930 18 C 1.375824 5.982561 7.793651 6.859204 4.382381 19 C 6.832219 5.042113 4.744792 14.146635 3.860735 20 C 6.783141 4.579430 4.853508 13.434331 3.840033 21 C 6.065427 2.199277 1.324117 12.360768 3.507281 22 C 2.314956 6.420917 7.943065 7.768021 4.753065 23 C 7.360813 5.196057 4.986825 14.384265 4.326840 24 C 2.448983 6.709302 8.678300 5.391741 5.484773 25 C 6.430921 1.323533 1.353615 11.832940 4.039374 26 C 3.734764 7.909826 9.799186 4.832231 6.781704 27 C 2.828004 6.495715 8.631872 4.832480 5.530435 28 C 4.870183 8.771803 10.742993 3.509818 7.876693 29 C 4.212113 7.515830 9.685686 3.509869 6.824015 30 C 5.063484 8.598209 10.693650 2.592090 7.897696 31 C 6.457880 9.732850 11.845660 1.163535 9.213927 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999293 2.717540 4.209053 9.418415 2.165571 34 H 4.022738 3.298842 3.917529 11.048333 2.202771 35 H 2.764373 5.292316 7.051413 9.268752 2.819080 36 H 4.039510 5.460190 6.747536 11.021565 2.763150 37 H 3.252154 6.374538 7.830156 10.137806 3.497059 38 H 3.752349 1.945283 4.033723 9.615217 1.929745 39 H 5.199040 3.496121 4.751787 11.357860 2.709179 40 H 7.576643 5.867182 5.274226 15.005311 4.724261 41 H 7.518819 5.168793 5.456923 13.820747 4.711589 42 H 6.403047 3.227062 2.154179 12.973130 3.908244 43 H 3.358837 7.255796 8.682534 7.738174 5.766165 44 H 7.142372 2.102566 2.149672 12.020059 4.873403 45 H 4.093860 8.330773 10.071737 5.636195 7.082058 46 H 2.452291 5.728046 7.917252 5.653431 4.738473 47 H 5.836964 9.733119 11.645954 3.491050 8.862078 48 H 4.845910 7.644502 9.863662 3.491083 7.148689 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892028 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827790 4.486793 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403993 5.861182 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851629 5.829163 20 C 4.740688 4.792128 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402058 5.991562 5.401024 22 C 3.912916 4.503720 6.154437 4.781117 2.437232 23 C 5.074299 5.062672 2.795197 5.183402 6.522050 24 C 4.924530 5.527610 6.982574 5.318034 3.578027 25 C 5.570235 3.465695 4.006467 6.469735 6.135879 26 C 6.153961 6.680174 8.288254 6.583071 4.722116 27 C 5.200637 5.763034 6.971257 5.365768 4.115762 28 C 7.344213 7.806961 9.382600 7.655722 5.970263 29 C 6.562247 7.035183 8.236692 6.632467 5.501280 30 C 7.522310 7.964431 9.362818 7.679856 6.298498 31 C 8.895473 9.287152 10.656589 8.982933 7.708695 32 H 1.094783 2.806550 2.638640 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187978 2.617989 34 H 2.745415 1.088793 2.861042 4.219342 3.076899 35 H 2.163962 4.187654 3.522281 1.090995 2.739823 36 H 2.169374 4.235438 2.686739 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786057 3.728874 39 H 3.745913 3.881396 2.131157 3.614596 4.907355 40 H 5.161783 5.049963 3.426966 5.636453 6.479495 41 H 5.623864 5.704642 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711517 6.238388 5.568261 43 H 4.949662 5.364072 7.153252 5.830695 3.498206 44 H 6.419489 4.448443 4.798525 7.183221 6.978369 45 H 6.339649 6.867043 8.569992 6.883381 4.849156 46 H 4.546923 5.148281 6.111351 4.615948 3.708978 47 H 8.285551 8.718871 10.374728 8.627697 6.868257 48 H 7.027536 7.462804 8.476357 6.967874 6.135381 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620441 6.751668 0.000000 19 C 1.385825 2.786133 7.983543 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439795 4.090478 6.840307 4.147259 4.709980 22 C 6.648505 7.243156 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880879 7.709710 1.467739 9.232350 9.085538 25 C 4.602855 4.080717 7.279526 5.198142 4.728731 26 C 9.106614 9.076537 2.508201 10.473383 10.449398 27 C 8.053425 7.460775 2.478558 9.350509 8.835492 28 C 10.292959 10.057099 3.777476 11.649484 11.440002 29 C 9.369714 8.619470 3.758539 10.646534 9.979852 30 C 10.414128 9.856158 4.267155 11.731508 11.230773 31 C 11.753716 11.065002 5.695684 13.054162 12.426688 32 H 2.755102 3.856964 4.315350 3.989151 4.830248 33 H 4.123338 4.468701 3.612742 5.446804 5.718627 34 H 2.909168 4.161242 4.713615 4.189130 5.156045 35 H 4.550917 3.809534 4.075187 5.572609 4.968505 36 H 3.362233 2.986496 5.339826 4.149041 3.837181 37 H 4.552826 4.616814 4.323548 5.521909 5.572781 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651537 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347964 4.591128 7.109867 3.980628 5.090040 43 H 7.567309 8.279007 2.219687 8.921908 9.548427 44 H 5.483622 4.605685 7.994917 5.958342 5.140057 45 H 9.245784 9.484206 2.740927 10.618020 10.833709 46 H 7.274581 6.488002 2.666022 8.525464 7.850858 47 H 11.234322 11.094270 4.655302 12.600675 12.476549 48 H 9.697006 8.688891 4.628180 10.915249 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711892 8.835076 0.000000 24 C 7.860186 2.536349 9.745356 0.000000 25 C 2.089819 7.649743 5.229716 8.000257 0.000000 26 C 8.956384 3.029934 11.059105 1.403614 9.169582 27 C 7.983135 3.768193 9.669888 1.403619 7.768515 28 C 10.003409 4.411562 12.148238 2.425141 10.004780 29 C 9.138990 4.951279 10.892416 2.426003 8.732982 30 C 10.088569 5.212550 12.075853 2.799651 9.808874 31 C 11.323908 6.617403 13.335198 4.228206 10.894730 32 H 4.797844 4.233772 4.857106 5.688929 5.924604 33 H 3.247296 3.775272 6.101368 4.631234 3.889945 34 H 2.645779 4.497509 5.139778 5.981685 4.132600 35 H 6.304800 4.871531 5.719365 4.864120 6.452123 36 H 5.961841 5.803185 4.322955 6.375275 6.415485 37 H 6.876181 4.697762 5.948908 5.370411 7.496878 38 H 3.671118 5.579698 5.075997 5.536519 3.129238 39 H 4.554460 7.206529 3.375028 7.309972 4.103388 40 H 4.637617 8.530735 2.164087 9.965432 5.932722 41 H 5.520018 9.390063 2.146722 9.746111 5.204141 42 H 1.080769 6.922510 4.803404 8.247748 3.149717 43 H 7.584388 1.081201 9.807965 2.945853 8.443414 44 H 3.135163 8.478641 5.778293 8.578857 1.081215 45 H 9.135387 2.738638 11.322594 2.164555 9.573075 46 H 7.325081 4.028995 8.748643 2.148144 7.001247 47 H 10.886283 5.076644 13.148503 3.409853 10.947117 48 H 9.441295 5.892840 11.027365 3.411068 8.806443 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134395 8.076453 7.512757 8.386289 33 H 5.731793 4.911062 6.825696 6.150309 7.008192 34 H 7.024732 6.428051 8.244547 7.740916 8.563102 35 H 6.187774 4.660808 7.125644 5.841443 6.979756 36 H 7.661130 6.340339 8.715502 7.574372 8.680347 37 H 6.510395 5.573807 7.606921 6.818073 7.743792 38 H 6.874857 5.163814 7.721990 6.239825 7.448444 39 H 8.704061 6.881570 9.575423 7.946319 9.241484 40 H 11.149968 10.190623 12.375467 11.514692 12.545631 41 H 11.133064 9.363933 12.047895 10.426388 11.729321 42 H 9.279290 8.531084 10.408247 9.744885 10.622480 43 H 2.927581 4.311143 4.259460 5.312238 5.292633 44 H 9.750857 8.196758 10.477767 9.042735 10.155895 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323059 3.301017 0.000000 34 H 9.926047 2.578045 1.778475 0.000000 35 H 8.219014 3.061664 4.289492 4.727677 0.000000 36 H 9.955257 2.501203 4.743092 4.520061 1.775665 37 H 9.049656 2.483879 4.905980 4.855764 1.774301 38 H 8.613628 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310302 4.507691 4.621309 3.490966 40 H 13.895277 4.521077 6.125993 4.662535 6.452680 41 H 12.859435 5.808499 6.569964 6.159498 5.525944 42 H 11.905642 4.726896 3.641063 2.544243 6.711926 43 H 6.626659 5.172335 4.590752 5.263000 5.934249 44 H 11.147425 6.857701 4.779904 5.184215 7.047454 45 H 4.583085 6.842662 5.943478 7.047652 6.647608 46 H 4.597651 5.563020 4.412868 5.915793 3.817484 47 H 2.673696 8.957246 7.720616 9.090491 8.141761 48 H 2.673387 8.041582 6.636959 8.267072 6.066395 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983404 4.821881 0.000000 39 H 3.133831 4.672216 2.394668 0.000000 40 H 4.961203 6.180783 6.006826 4.954205 0.000000 41 H 4.505163 6.274352 4.731615 2.501101 4.303187 42 H 6.195800 7.016086 4.496713 5.224891 4.234246 43 H 6.849197 5.674907 6.556674 8.261231 9.376033 44 H 7.091667 8.242645 3.647985 4.460058 6.724188 45 H 7.970138 6.712351 7.409576 9.223229 11.207134 46 H 5.513669 4.974425 4.242860 5.854032 9.416255 47 H 9.700410 8.515548 8.757528 10.637819 13.290355 48 H 7.821871 7.237647 6.324735 7.910418 11.839940 41 42 43 44 45 41 H 0.000000 42 H 5.989798 0.000000 43 H 10.432956 7.587128 0.000000 44 H 5.409294 4.166864 9.274833 0.000000 45 H 11.589695 9.337798 2.281261 10.236713 0.000000 46 H 8.334647 7.935657 4.777573 7.400974 4.298872 47 H 13.105053 11.246535 4.716192 11.429264 2.459457 48 H 10.351874 10.136279 6.332079 8.995872 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1770742500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228153645 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2447 949. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001254 -0.000001733 -0.000001408 2 9 0.000000846 -0.000001206 0.000001039 3 9 -0.000000656 0.000000885 0.000002693 4 8 -0.000000562 0.000000762 0.000000573 5 7 0.000000375 -0.000000513 0.000002275 6 7 0.000000138 -0.000000170 -0.000001403 7 7 -0.000000209 0.000000197 0.000002692 8 7 0.000000234 -0.000000440 0.000004062 9 7 -0.000000823 0.000001223 -0.000003391 10 6 -0.000000021 0.000000039 0.000000597 11 6 0.000000181 -0.000000225 -0.000000607 12 6 0.000000496 -0.000000727 0.000001205 13 6 -0.000000179 0.000000266 0.000001128 14 6 -0.000000376 0.000000564 -0.000001265 15 6 0.000000430 -0.000000613 -0.000001122 16 6 0.000000224 -0.000000371 0.000001354 17 6 -0.000000830 0.000001114 0.000001471 18 6 0.000000556 -0.000000688 -0.000001849 19 6 0.000000072 -0.000000176 0.000001836 20 6 -0.000000989 0.000001334 0.000002025 21 6 0.000000602 -0.000000951 0.000003203 22 6 0.000001148 -0.000001567 -0.000001915 23 6 -0.000000525 0.000000686 0.000002180 24 6 0.000000242 -0.000000294 -0.000002193 25 6 -0.000000153 0.000000167 0.000003702 26 6 0.000000561 -0.000000764 -0.000002811 27 6 -0.000000376 0.000000569 -0.000001885 28 6 0.000000322 -0.000000381 -0.000003091 29 6 -0.000000673 0.000000973 -0.000002226 30 6 -0.000000317 0.000000494 -0.000002815 31 6 -0.000000561 0.000000908 -0.000003146 32 1 0.000000531 -0.000000734 -0.000000575 33 1 0.000000552 -0.000000807 0.000000882 34 1 0.000000942 -0.000001348 0.000001105 35 1 -0.000000743 0.000001068 -0.000001311 36 1 -0.000000582 0.000000838 -0.000000890 37 1 -0.000000220 0.000000357 -0.000002082 38 1 -0.000000601 0.000000820 0.000001292 39 1 -0.000001169 0.000001610 0.000001343 40 1 0.000000456 -0.000000682 0.000001996 41 1 -0.000001461 0.000002002 0.000002278 42 1 0.000001021 -0.000001518 0.000003102 43 1 0.000001538 -0.000002112 -0.000002214 44 1 -0.000000588 0.000000729 0.000004226 45 1 0.000001075 -0.000001435 -0.000003045 46 1 -0.000000641 0.000000941 -0.000001443 47 1 0.000000591 -0.000000743 -0.000003583 48 1 -0.000001134 0.000001649 -0.000001990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004226 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000032 RMS 0.000000008 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 104 DE= -1.73D-11 DEPred=-1.43D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 4.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 Eigenvalues --- 0.00135 0.00236 0.00335 0.00356 0.00624 Eigenvalues --- 0.00673 0.01017 0.01243 0.01485 0.01541 Eigenvalues --- 0.01820 0.01908 0.01920 0.02051 0.02063 Eigenvalues --- 0.02124 0.02130 0.02159 0.02172 0.02177 Eigenvalues --- 0.02184 0.02197 0.02203 0.02222 0.02230 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02440 Eigenvalues --- 0.02487 0.02511 0.02770 0.03291 0.04057 Eigenvalues --- 0.04904 0.05133 0.05445 0.05614 0.05667 Eigenvalues --- 0.05682 0.05972 0.06295 0.06698 0.06987 Eigenvalues --- 0.07887 0.08528 0.08861 0.09215 0.12505 Eigenvalues --- 0.13861 0.14858 0.15630 0.15957 0.15990 Eigenvalues --- 0.16000 0.16003 0.16007 0.16013 0.16031 Eigenvalues --- 0.16043 0.16103 0.16192 0.16339 0.17293 Eigenvalues --- 0.17946 0.20356 0.21099 0.21946 0.22048 Eigenvalues --- 0.22521 0.22798 0.23055 0.23851 0.24247 Eigenvalues --- 0.24535 0.24799 0.24981 0.25011 0.25245 Eigenvalues --- 0.25498 0.25823 0.26202 0.26523 0.27567 Eigenvalues --- 0.28211 0.28749 0.30909 0.32093 0.32292 Eigenvalues --- 0.33200 0.33898 0.34305 0.34434 0.34453 Eigenvalues --- 0.34578 0.34717 0.34903 0.35222 0.35342 Eigenvalues --- 0.35365 0.35405 0.35465 0.35550 0.35563 Eigenvalues --- 0.35721 0.35930 0.35969 0.36297 0.36456 Eigenvalues --- 0.37677 0.40905 0.42037 0.42348 0.42660 Eigenvalues --- 0.43529 0.44600 0.45135 0.45821 0.45936 Eigenvalues --- 0.46565 0.46714 0.47072 0.47460 0.47791 Eigenvalues --- 0.48985 0.49378 0.49642 0.50249 0.52480 Eigenvalues --- 0.53381 0.54015 0.55473 0.56645 0.61709 Eigenvalues --- 0.63470 0.66966 1.26115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-5.78969398D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34844985D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 -0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 -0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 -0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 -0.00000 -0.00000 3.12622 D5 -2.85312 -0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 -0.00000 0.00000 0.00000 0.00000 3.00616 D9 0.01312 0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01163 0.00000 0.00000 -0.00000 -0.00000 -1.01163 D11 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-0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.745554D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632913 2.627161 2 9 0 -3.562644 -1.018307 1.751370 3 9 0 -6.953614 -0.906259 -1.480893 4 8 0 -0.769908 0.275714 -1.203487 5 7 0 -2.138942 1.986192 0.764081 6 7 0 1.556365 -1.068367 0.257617 7 7 0 -1.855384 2.696719 -0.349250 8 7 0 -3.726558 3.486154 0.631552 9 7 0 8.613724 0.927755 -1.745963 10 6 0 -1.497855 -0.216108 -0.101699 11 6 0 -0.873059 -1.582476 0.305145 12 6 0 -1.381970 0.793746 1.068182 13 6 0 -2.971752 -0.418649 -0.466330 14 6 0 -0.802270 -2.536186 -0.888775 15 6 0 0.489349 -1.405871 0.914314 16 6 0 -3.934342 -0.803532 0.467698 17 6 0 -3.417780 -0.208110 -1.772175 18 6 0 2.655958 -0.964148 1.077937 19 6 0 -5.274487 -0.974053 0.158759 20 6 0 -4.752330 -0.368041 -2.134225 21 6 0 -3.261087 2.458886 1.325341 22 6 0 2.411910 -1.233578 2.402324 23 6 0 -5.660338 -0.748622 -1.156075 24 6 0 3.943102 -0.572113 0.491570 25 6 0 -2.836265 3.584667 -0.383310 26 6 0 5.139615 -0.645036 1.221756 27 6 0 3.982979 -0.109294 -0.832951 28 6 0 6.342533 -0.258825 0.652483 29 6 0 5.180512 0.278076 -1.414075 30 6 0 6.367938 0.206269 -0.671332 31 6 0 7.605673 0.603737 -1.263615 32 1 0 -1.531020 -2.008843 1.069245 33 1 0 -0.331480 1.063786 1.198738 34 1 0 -1.765594 0.383495 2.000917 35 1 0 -0.133808 -2.135196 -1.652082 36 1 0 -1.794020 -2.674814 -1.327279 37 1 0 -0.424452 -3.511204 -0.570290 38 1 0 -0.985480 1.225357 -1.277950 39 1 0 -2.686374 0.083324 -2.517772 40 1 0 -5.988713 -1.269661 0.918525 41 1 0 -5.088770 -0.202651 -3.151980 42 1 0 -3.687199 2.036015 2.224045 43 1 0 3.095209 -1.209219 3.239883 44 1 0 -2.900725 4.328103 -1.165727 45 1 0 5.137245 -1.017432 2.241146 46 1 0 3.057532 -0.055972 -1.396256 47 1 0 7.264160 -0.319571 1.222249 48 1 0 5.204174 0.637870 -2.437768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545654 4.266736 6.301764 0.000000 5 N 4.998352 3.468239 6.048739 2.944710 0.000000 6 N 2.562172 5.332734 8.687257 3.058255 4.821010 7 N 5.869803 4.596603 6.344605 2.787337 1.350837 8 N 7.094576 4.644462 5.845477 4.734562 2.188144 9 N 9.345231 12.817271 15.677241 9.421889 11.092360 10 C 3.815786 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373409 2.395721 3.814246 12 C 3.593745 2.916440 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952739 4.110229 6.391111 2.829641 4.997052 15 C 1.749184 4.155660 7.834815 2.983042 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233252 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255194 9.944588 4.298687 5.638624 19 C 6.554718 2.338541 2.347876 4.869175 4.354436 20 C 7.394373 4.115342 2.358425 4.140094 4.557673 21 C 5.884002 3.516149 5.730087 4.167395 1.340768 22 C 1.712529 6.013765 10.143942 5.040219 5.810423 23 C 7.505944 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623805 11.078840 5.079813 6.603821 25 C 7.016582 5.125608 6.190772 3.986439 2.087555 26 C 4.702765 8.726347 12.394303 6.453840 7.753079 27 C 4.966843 8.027542 10.984719 4.782830 6.664795 28 C 6.077139 9.994843 13.481765 7.370019 8.774279 29 C 6.285550 9.388472 12.191969 5.954146 7.825371 30 C 6.759511 10.294926 13.392417 7.157992 8.808833 31 C 8.184059 11.681287 14.638994 8.382218 10.048894 32 H 2.797432 2.360922 6.092900 3.311163 4.052530 33 H 3.241592 3.883418 7.410409 2.565924 2.075255 34 H 3.293326 2.292751 6.379813 3.357263 2.058590 35 H 4.400727 4.958612 6.931763 2.533446 5.181144 36 H 4.822403 3.917924 5.456445 3.125659 5.120326 37 H 3.893450 4.631726 7.088363 3.854999 5.911124 38 H 5.145165 4.566463 6.340631 0.976646 2.465611 39 H 6.426973 4.495221 4.501525 2.331780 3.832903 40 H 6.972900 2.577328 2.611570 5.841835 5.044320 41 H 8.347080 5.199730 2.601008 4.762145 5.369176 42 H 5.780785 3.093189 5.749175 4.832932 2.128633 43 H 2.449400 6.824890 11.106590 6.073524 6.613364 44 H 7.958271 6.126311 6.627502 4.578610 3.128740 45 H 4.435313 8.713664 12.651276 6.959323 8.009143 46 H 4.893346 7.393265 10.047547 3.846619 5.986722 47 H 6.780769 10.862223 14.484346 8.413371 9.692512 48 H 7.109452 9.856414 12.292752 6.110996 8.123495 6 7 8 9 10 6 N 0.000000 7 N 5.117049 0.000000 8 N 6.985182 2.255322 0.000000 9 N 7.602970 10.708980 12.824997 0.000000 10 C 3.191192 2.945110 4.383095 10.308058 0.000000 11 C 2.483680 4.438998 5.825806 10.025336 1.556551 12 C 3.571875 2.419616 3.596777 10.385146 1.549792 13 C 4.631423 3.311420 4.125841 11.733436 1.531781 14 C 3.005307 5.365019 6.865234 10.069489 2.546780 15 C 1.297568 4.891381 6.464189 8.861623 2.529189 16 C 5.501102 4.152256 4.297840 12.858911 2.570165 17 C 5.440792 3.592190 4.418238 12.085031 2.544930 18 C 1.375824 5.982559 7.793649 6.859204 4.382381 19 C 6.832218 5.042114 4.744793 14.146634 3.860735 20 C 6.783141 4.579431 4.853509 13.434331 3.840033 21 C 6.065425 2.199277 1.324118 12.360760 3.507281 22 C 2.314956 6.420918 7.943066 7.768021 4.753066 23 C 7.360813 5.196058 4.986826 14.384264 4.326840 24 C 2.448983 6.709298 8.678296 5.391741 5.484772 25 C 6.430918 1.323533 1.353615 11.832931 4.039374 26 C 3.734763 7.909829 9.799189 4.832231 6.781705 27 C 2.828005 6.495703 8.631859 4.832480 5.530432 28 C 4.870183 8.771804 10.742993 3.509818 7.876693 29 C 4.212114 7.515817 9.685672 3.509869 6.824011 30 C 5.063484 8.598203 10.693643 2.592090 7.897694 31 C 6.457880 9.732843 11.845652 1.163535 9.213925 32 H 3.327939 4.925409 5.933545 10.929997 2.141520 33 H 2.999290 2.717540 4.209053 9.418409 2.165571 34 H 4.022737 3.298841 3.917529 11.048329 2.202771 35 H 2.764374 5.292315 7.051413 9.268755 2.819080 36 H 4.039511 5.460190 6.747537 11.021567 2.763150 37 H 3.252156 6.374538 7.830156 10.137810 3.497059 38 H 3.752347 1.945282 4.033722 9.615213 1.929745 39 H 5.199039 3.496122 4.751787 11.357859 2.709179 40 H 7.576643 5.867183 5.274227 15.005309 4.724261 41 H 7.518818 5.168794 5.456924 13.820747 4.711589 42 H 6.403045 3.227062 2.154179 12.973123 3.908244 43 H 3.358837 7.255797 8.682535 7.738173 5.766166 44 H 7.142370 2.102567 2.149672 12.020049 4.873403 45 H 4.093859 8.330781 10.071747 5.636195 7.082060 46 H 2.452293 5.728025 7.917231 5.653431 4.738467 47 H 5.836963 9.733123 11.645959 3.491050 8.862079 48 H 4.845912 7.644483 9.863642 3.491083 7.148684 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892028 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827790 4.486793 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403992 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851630 5.829162 20 C 4.740688 4.792128 2.440265 4.674930 6.151900 21 C 4.803757 2.523866 3.402058 5.991563 5.401023 22 C 3.912916 4.503721 6.154438 4.781117 2.437232 23 C 5.074299 5.062672 2.795197 5.183402 6.522050 24 C 4.924530 5.527607 6.982573 5.318035 3.578027 25 C 5.570235 3.465695 4.006468 6.469735 6.135879 26 C 6.153960 6.680176 8.288255 6.583069 4.722115 27 C 5.200638 5.763025 6.971255 5.365774 4.115762 28 C 7.344213 7.806962 9.382600 7.655721 5.970263 29 C 6.562248 7.035174 8.236689 6.632472 5.501280 30 C 7.522310 7.964427 9.362817 7.679858 6.298498 31 C 8.895473 9.287147 10.656588 8.982936 7.708695 32 H 1.094783 2.806550 2.638640 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617988 34 H 2.745415 1.088793 2.861041 4.219342 3.076898 35 H 2.163962 4.187654 3.522282 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165093 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786057 3.728874 39 H 3.745913 3.881396 2.131157 3.614597 4.907355 40 H 5.161783 5.049963 3.426966 5.636453 6.479495 41 H 5.623864 5.704642 3.426534 5.379736 7.006989 42 H 4.969410 2.862400 3.711517 6.238388 5.568261 43 H 4.949662 5.364073 7.153253 5.830695 3.498206 44 H 6.419489 4.448443 4.798526 7.183222 6.978369 45 H 6.339647 6.867049 8.569994 6.883375 4.849155 46 H 4.546925 5.148267 6.111347 4.615958 3.708979 47 H 8.285550 8.718874 10.374729 8.627694 6.868256 48 H 7.027537 7.462792 8.476353 6.967882 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620441 6.751668 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439796 4.090479 6.840306 4.147259 4.709980 22 C 6.648505 7.243156 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880878 7.709710 1.467739 9.232349 9.085537 25 C 4.602856 4.080718 7.279524 5.198143 4.728732 26 C 9.106614 9.076538 2.508201 10.473383 10.449398 27 C 8.053423 7.460773 2.478558 9.350507 8.835490 28 C 10.292959 10.057099 3.777476 11.649484 11.440002 29 C 9.369712 8.619468 3.758539 10.646531 9.979851 30 C 10.414127 9.856157 4.267154 11.731507 11.230772 31 C 11.753714 11.065001 5.695683 13.054160 12.426688 32 H 2.755102 3.856964 4.315350 3.989151 4.830247 33 H 4.123337 4.468701 3.612740 5.446804 5.718627 34 H 2.909168 4.161242 4.713614 4.189130 5.156044 35 H 4.550918 3.809535 4.075187 5.572610 4.968505 36 H 3.362234 2.986496 5.339827 4.149042 3.837181 37 H 4.552826 4.616814 4.323548 5.521910 5.572781 38 H 3.982395 2.866212 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651537 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347964 4.591128 7.109865 3.980628 5.090040 43 H 7.567309 8.279007 2.219687 8.921908 9.548428 44 H 5.483623 4.605687 7.994915 5.958344 5.140058 45 H 9.245785 9.484207 2.740926 10.618021 10.833710 46 H 7.274577 6.487999 2.666022 8.525461 7.850856 47 H 11.234323 11.094271 4.655301 12.600676 12.476550 48 H 9.697002 8.688889 4.628180 10.915246 10.011792 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711892 8.835076 0.000000 24 C 7.860182 2.536349 9.745355 0.000000 25 C 2.089819 7.649744 5.229717 8.000254 0.000000 26 C 8.956386 3.029934 11.059105 1.403614 9.169585 27 C 7.983123 3.768193 9.669887 1.403619 7.768501 28 C 10.003409 4.411563 12.148238 2.425141 10.004780 29 C 9.138977 4.951278 10.892414 2.426002 8.732968 30 C 10.088562 5.212549 12.075852 2.799651 9.808867 31 C 11.323901 6.617402 13.335198 4.228206 10.894721 32 H 4.797845 4.233772 4.857106 5.688929 5.924604 33 H 3.247296 3.775273 6.101368 4.631231 3.889945 34 H 2.645779 4.497510 5.139777 5.981683 4.132600 35 H 6.304800 4.871530 5.719366 4.864121 6.452123 36 H 5.961841 5.803185 4.322955 6.375275 6.415486 37 H 6.876182 4.697761 5.948908 5.370412 7.496878 38 H 3.671118 5.579699 5.075997 5.536517 3.129238 39 H 4.554460 7.206530 3.375028 7.309972 4.103388 40 H 4.637618 8.530734 2.164087 9.965431 5.932723 41 H 5.520019 9.390064 2.146722 9.746111 5.204142 42 H 1.080769 6.922511 4.803404 8.247745 3.149717 43 H 7.584389 1.081201 9.807965 2.945853 8.443415 44 H 3.135163 8.478642 5.778294 8.578854 1.081215 45 H 9.135395 2.738640 11.322595 2.164555 9.573084 46 H 7.325063 4.028994 8.748640 2.148144 7.001226 47 H 10.886288 5.076644 13.148504 3.409853 10.947122 48 H 9.441278 5.892839 11.027362 3.411068 8.806422 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451727 2.451551 1.428555 32 H 6.810330 6.134396 8.076452 7.512758 8.386289 33 H 5.731796 4.911052 6.825697 6.150299 7.008187 34 H 7.024734 6.428043 8.244548 7.740909 8.563099 35 H 6.187772 4.660815 7.125643 5.841449 6.979759 36 H 7.661128 6.340345 8.715501 7.574377 8.680349 37 H 6.510391 5.573816 7.606919 6.818081 7.743795 38 H 6.874859 5.163806 7.721990 6.239817 7.448441 39 H 8.704062 6.881569 9.575424 7.946318 9.241483 40 H 11.149968 10.190621 12.375467 11.514690 12.545630 41 H 11.133065 9.363933 12.047895 10.426387 11.729321 42 H 9.279293 8.531073 10.408248 9.744874 10.622474 43 H 2.927582 4.311142 4.259460 5.312237 5.292632 44 H 9.750860 8.196744 10.477768 9.042720 10.155888 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323054 3.301017 0.000000 34 H 9.926043 2.578045 1.778475 0.000000 35 H 8.219017 3.061664 4.289492 4.727677 0.000000 36 H 9.955259 2.501203 4.743092 4.520061 1.775665 37 H 9.049660 2.483879 4.905979 4.855764 1.774301 38 H 8.613624 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310302 4.507692 4.621308 3.490966 40 H 13.895276 4.521077 6.125992 4.662534 6.452680 41 H 12.859435 5.808499 6.569964 6.159498 5.525945 42 H 11.905636 4.726896 3.641063 2.544244 6.711926 43 H 6.626658 5.172335 4.590753 5.263001 5.934248 44 H 11.147417 6.857702 4.779904 5.184215 7.047454 45 H 4.583086 6.842660 5.943486 7.047658 6.647602 46 H 4.597651 5.563021 4.412851 5.915781 3.817496 47 H 2.673696 8.957245 7.720620 9.090494 8.141757 48 H 2.673387 8.041584 6.636945 8.267061 6.066404 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983404 4.821881 0.000000 39 H 3.133831 4.672217 2.394669 0.000000 40 H 4.961203 6.180783 6.006826 4.954205 0.000000 41 H 4.505163 6.274353 4.731616 2.501101 4.303187 42 H 6.195801 7.016086 4.496713 5.224891 4.234247 43 H 6.849197 5.674906 6.556675 8.261232 9.376033 44 H 7.091667 8.242645 3.647985 4.460058 6.724190 45 H 7.970132 6.712342 7.409581 9.223230 11.207135 46 H 5.513678 4.974440 4.242846 5.854029 9.416252 47 H 9.700407 8.515543 8.757531 10.637820 13.290356 48 H 7.821879 7.237660 6.324724 7.910415 11.839937 41 42 43 44 45 41 H 0.000000 42 H 5.989798 0.000000 43 H 10.432957 7.587129 0.000000 44 H 5.409295 4.166864 9.274834 0.000000 45 H 11.589695 9.337807 2.281265 10.236722 0.000000 46 H 8.334645 7.935641 4.777571 7.400952 4.298872 47 H 13.105053 11.246539 4.716193 11.429269 2.459457 48 H 10.351873 10.136263 6.332076 8.995849 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1771309137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228720286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001247 -0.000001728 -0.000001425 2 9 0.000000853 -0.000001211 0.000001050 3 9 -0.000000602 0.000000891 0.000002710 4 8 -0.000000582 0.000000784 0.000000610 5 7 0.000000574 -0.000000478 0.000002034 6 7 0.000000124 -0.000000176 -0.000001385 7 7 -0.000000352 0.000000186 0.000002846 8 7 0.000000114 -0.000000307 0.000004004 9 7 -0.000000799 0.000001230 -0.000003402 10 6 0.000000032 0.000000079 0.000000572 11 6 0.000000214 -0.000000230 -0.000000565 12 6 0.000000451 -0.000000674 0.000001233 13 6 -0.000000142 0.000000264 0.000001132 14 6 -0.000000374 0.000000551 -0.000001274 15 6 0.000000381 -0.000000626 -0.000001122 16 6 0.000000199 -0.000000386 0.000001398 17 6 -0.000000894 0.000001123 0.000001405 18 6 0.000000627 -0.000000680 -0.000001810 19 6 0.000000071 -0.000000179 0.000001843 20 6 -0.000000980 0.000001331 0.000002056 21 6 0.000000604 -0.000001026 0.000003272 22 6 0.000001163 -0.000001550 -0.000001980 23 6 -0.000000572 0.000000691 0.000002104 24 6 0.000000203 -0.000000303 -0.000002192 25 6 0.000000008 0.000000069 0.000003671 26 6 0.000000531 -0.000000753 -0.000002815 27 6 -0.000000372 0.000000551 -0.000001877 28 6 0.000000335 -0.000000396 -0.000003013 29 6 -0.000000758 0.000000959 -0.000002267 30 6 -0.000000328 0.000000485 -0.000002799 31 6 -0.000000515 0.000000919 -0.000003165 32 1 0.000000530 -0.000000735 -0.000000592 33 1 0.000000534 -0.000000823 0.000000880 34 1 0.000000947 -0.000001356 0.000001115 35 1 -0.000000738 0.000001069 -0.000001321 36 1 -0.000000588 0.000000839 -0.000000892 37 1 -0.000000222 0.000000361 -0.000002080 38 1 -0.000000599 0.000000798 0.000001290 39 1 -0.000001166 0.000001613 0.000001349 40 1 0.000000451 -0.000000687 0.000002001 41 1 -0.000001455 0.000002002 0.000002289 42 1 0.000000989 -0.000001542 0.000003160 43 1 0.000001534 -0.000002116 -0.000002208 44 1 -0.000000605 0.000000735 0.000004238 45 1 0.000001080 -0.000001407 -0.000003042 46 1 -0.000000624 0.000000925 -0.000001445 47 1 0.000000593 -0.000000720 -0.000003581 48 1 -0.000001121 0.000001634 -0.000002007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004238 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000035 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 105 Trust test= 0.00D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 Eigenvalues --- 0.00103 0.00222 0.00352 0.00383 0.00640 Eigenvalues --- 0.00670 0.01009 0.01263 0.01483 0.01542 Eigenvalues --- 0.01823 0.01917 0.01920 0.02050 0.02064 Eigenvalues --- 0.02124 0.02130 0.02162 0.02173 0.02179 Eigenvalues --- 0.02184 0.02197 0.02203 0.02222 0.02233 Eigenvalues --- 0.02245 0.02256 0.02270 0.02287 0.02437 Eigenvalues --- 0.02483 0.02511 0.02770 0.03280 0.04053 Eigenvalues --- 0.04905 0.05123 0.05458 0.05627 0.05666 Eigenvalues --- 0.05682 0.05973 0.06298 0.06704 0.06981 Eigenvalues --- 0.07889 0.08551 0.08871 0.09225 0.12621 Eigenvalues --- 0.14353 0.14877 0.15630 0.15975 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16013 0.16035 Eigenvalues --- 0.16052 0.16107 0.16193 0.16340 0.17291 Eigenvalues --- 0.17965 0.20358 0.21075 0.21943 0.22120 Eigenvalues --- 0.22563 0.22805 0.23161 0.23961 0.24232 Eigenvalues --- 0.24582 0.24794 0.24985 0.25015 0.25242 Eigenvalues --- 0.25516 0.25866 0.26191 0.26613 0.27655 Eigenvalues --- 0.28225 0.28750 0.30997 0.32061 0.32535 Eigenvalues --- 0.33227 0.33847 0.34313 0.34453 0.34465 Eigenvalues --- 0.34575 0.34757 0.34901 0.35306 0.35342 Eigenvalues --- 0.35373 0.35414 0.35468 0.35551 0.35611 Eigenvalues --- 0.35728 0.35940 0.35994 0.36242 0.36447 Eigenvalues --- 0.37861 0.41229 0.42344 0.42405 0.42651 Eigenvalues --- 0.43544 0.44672 0.45092 0.45832 0.46103 Eigenvalues --- 0.46585 0.46888 0.47291 0.47474 0.47806 Eigenvalues --- 0.49354 0.49410 0.49740 0.50323 0.52575 Eigenvalues --- 0.53152 0.54025 0.55595 0.56695 0.61659 Eigenvalues --- 0.63408 0.67159 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.90696810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03121506D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53369 R10 2.45205 0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50222 0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000527 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-2.620401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761840 -1.632850 2.627165 2 9 0 -3.562656 -1.018353 1.751346 3 9 0 -6.953591 -0.906275 -1.480954 4 8 0 -0.769902 0.275773 -1.203446 5 7 0 -2.138988 1.986189 0.764139 6 7 0 1.556378 -1.068357 0.257613 7 7 0 -1.855424 2.696746 -0.349171 8 7 0 -3.726640 3.486113 0.631608 9 7 0 8.613761 0.927628 -1.746015 10 6 0 -1.497858 -0.216082 -0.101679 11 6 0 -0.873049 -1.582452 0.305141 12 6 0 -1.382000 0.793749 1.068225 13 6 0 -2.971747 -0.418633 -0.466333 14 6 0 -0.802252 -2.536139 -0.888797 15 6 0 0.489357 -1.405844 0.914311 16 6 0 -3.934342 -0.803553 0.467675 17 6 0 -3.417763 -0.208068 -1.772177 18 6 0 2.655968 -0.964123 1.077935 19 6 0 -5.274482 -0.974086 0.158716 20 6 0 -4.752307 -0.368009 -2.134246 21 6 0 -3.261157 2.458842 1.325385 22 6 0 2.411913 -1.233525 2.402326 23 6 0 -5.660321 -0.748627 -1.156116 24 6 0 3.943117 -0.572114 0.491561 25 6 0 -2.836327 3.584670 -0.383233 26 6 0 5.139614 -0.644927 1.221785 27 6 0 3.983016 -0.109432 -0.833007 28 6 0 6.342537 -0.258748 0.652500 29 6 0 5.180554 0.277906 -1.414143 30 6 0 6.367964 0.206205 -0.671363 31 6 0 7.605705 0.603639 -1.263658 32 1 0 -1.531005 -2.008839 1.069233 33 1 0 -0.331516 1.063802 1.198796 34 1 0 -1.765627 0.383474 2.000949 35 1 0 -0.133799 -2.135127 -1.652100 36 1 0 -1.794002 -2.674774 -1.327299 37 1 0 -0.424418 -3.511157 -0.570331 38 1 0 -0.985487 1.225415 -1.277894 39 1 0 -2.686354 0.083395 -2.517760 40 1 0 -5.988713 -1.269722 0.918466 41 1 0 -5.088737 -0.202599 -3.152002 42 1 0 -3.687277 2.035941 2.224072 43 1 0 3.095207 -1.209158 3.239888 44 1 0 -2.900790 4.328121 -1.165634 45 1 0 5.137229 -1.017207 2.241216 46 1 0 3.057582 -0.056192 -1.396341 47 1 0 7.264150 -0.319408 1.222297 48 1 0 5.204233 0.637591 -2.437874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454877 0.000000 3 F 8.771113 4.686017 0.000000 4 O 4.545620 4.266735 6.301765 0.000000 5 N 4.998311 3.468239 6.048735 2.944709 0.000000 6 N 2.562171 5.332752 8.687258 3.058260 4.821053 7 N 5.869757 4.596604 6.344603 2.787338 1.350836 8 N 7.094539 4.644450 5.845443 4.734554 2.188144 9 N 9.345235 12.817312 15.677241 9.421912 11.092476 10 C 3.815764 2.888032 5.669549 1.409159 2.451671 11 C 2.840281 3.105431 6.373408 2.395720 3.814247 12 C 3.593707 2.916441 6.358538 2.409035 1.444788 13 C 4.998372 2.372116 4.137913 2.423563 2.826786 14 C 3.952759 4.110214 6.391093 2.829646 4.997051 15 C 1.749185 4.155669 7.834816 2.983029 4.293791 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233242 3.618393 3.615851 2.751132 3.589280 18 C 2.536737 6.255215 9.944591 4.298678 5.638654 19 C 6.554723 2.338542 2.347876 4.869176 4.354433 20 C 7.394368 4.115342 2.358425 4.140096 4.557667 21 C 5.883968 3.516138 5.730062 4.167388 1.340769 22 C 1.712529 6.013780 10.143944 5.040190 5.810414 23 C 7.505946 3.595314 1.342728 4.996782 4.854523 24 C 3.975738 7.623832 11.078841 5.079814 6.603879 25 C 7.016539 5.125602 6.190754 3.986434 2.087555 26 C 4.702765 8.726362 12.394301 6.453822 7.753081 27 C 4.966847 8.027589 10.984724 4.782870 6.664941 28 C 6.077140 9.994864 13.481762 7.370009 8.774307 29 C 6.285555 9.388521 12.191973 5.954186 7.825525 30 C 6.759515 10.294963 13.392418 7.158008 8.808929 31 C 8.184063 11.681327 14.638994 8.382238 10.049002 32 H 2.797438 2.360920 6.092908 3.311163 4.052527 33 H 3.241543 3.883420 7.410408 2.565919 2.075254 34 H 3.293296 2.292756 6.379817 3.357262 2.058590 35 H 4.400746 4.958597 6.931733 2.533448 5.181143 36 H 4.822418 3.917898 5.456423 3.125675 5.120323 37 H 3.893485 4.631716 7.088353 3.855001 5.911123 38 H 5.145125 4.566463 6.340631 0.976646 2.465612 39 H 6.426958 4.495221 4.501525 2.331784 3.832897 40 H 6.972910 2.577329 2.611570 5.841836 5.044319 41 H 8.347074 5.199730 2.601007 4.762147 5.369169 42 H 5.780757 3.093171 5.749144 4.832923 2.128633 43 H 2.449397 6.824903 11.106594 6.073492 6.613348 44 H 7.958226 6.126306 6.627482 4.578606 3.128740 45 H 4.435313 8.713666 12.651275 6.959288 8.009087 46 H 4.893351 7.393323 10.047556 3.846693 5.986930 47 H 6.780769 10.862235 14.484341 8.413351 9.692507 48 H 7.109457 9.856472 12.292758 6.111057 8.123700 6 7 8 9 10 6 N 0.000000 7 N 5.117087 0.000000 8 N 6.985224 2.255322 0.000000 9 N 7.602969 10.709098 12.825149 0.000000 10 C 3.191209 2.945110 4.383085 10.308091 0.000000 11 C 2.483680 4.439000 5.825797 10.025333 1.556552 12 C 3.571918 2.419615 3.596776 10.385235 1.549792 13 C 4.631431 3.311418 4.125819 11.733457 1.531780 14 C 3.005290 5.365021 6.865217 10.069449 2.546779 15 C 1.297568 4.891383 6.464193 8.861623 2.529188 16 C 5.501114 4.152256 4.297819 12.858939 2.570164 17 C 5.440793 3.592185 4.418208 12.085035 2.544930 18 C 1.375824 5.982579 7.793684 6.859206 4.382388 19 C 6.832226 5.042114 4.744767 14.146654 3.860734 20 C 6.783139 4.579427 4.853473 13.434328 3.840033 21 C 6.065469 2.199278 1.324117 12.360898 3.507272 22 C 2.314955 6.420898 7.943063 7.768027 4.753055 23 C 7.360815 5.196056 4.986793 14.384270 4.326840 24 C 2.448982 6.709348 8.678364 5.391743 5.484788 25 C 6.430956 1.323533 1.353616 11.833070 4.039367 26 C 3.734770 7.909819 9.799197 4.832231 6.781703 27 C 2.827996 6.495854 8.632024 4.832481 5.530479 28 C 4.870187 8.771821 10.743032 3.509818 7.876699 29 C 4.212107 7.515979 9.685856 3.509870 6.824058 30 C 5.063483 8.598297 10.693763 2.592091 7.897722 31 C 6.457879 9.732952 11.845790 1.163535 9.213956 32 H 3.327937 4.925408 5.933534 10.929993 2.141521 33 H 2.999345 2.717536 4.209057 9.418515 2.165570 34 H 4.022779 3.298841 3.917529 11.048418 2.202773 35 H 2.764362 5.292317 7.051395 9.268716 2.819077 36 H 4.039500 5.460195 6.747513 11.021531 2.763152 37 H 3.252124 6.374539 7.830142 10.137737 3.497060 38 H 3.752365 1.945285 4.033718 9.615268 1.929745 39 H 5.199038 3.496116 4.751759 11.357857 2.709180 40 H 7.576652 5.867184 5.274204 15.005334 4.724260 41 H 7.518813 5.168788 5.456886 13.820733 4.711588 42 H 6.403088 3.227062 2.154180 12.973260 3.908232 43 H 3.358837 7.255769 8.682528 7.738186 5.766152 44 H 7.142405 2.102567 2.149672 12.020194 4.873398 45 H 4.093873 8.330711 10.071688 5.636193 7.082043 46 H 2.452275 5.728251 7.917460 5.653432 4.738538 47 H 5.836969 9.733105 11.645960 3.491050 8.862075 48 H 4.845901 7.644708 9.863888 3.491085 7.148747 11 12 13 14 15 11 C 0.000000 12 C 2.547089 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905662 3.060885 0.000000 15 C 1.502808 2.892037 3.854868 2.489382 0.000000 16 C 3.163008 3.070258 1.395393 3.827775 4.486798 17 C 3.560864 3.635361 1.395886 3.611257 4.890550 18 C 3.665175 4.404021 5.861186 4.277681 2.217226 19 C 4.445690 4.370796 2.449857 4.851612 5.829167 20 C 4.740688 4.792126 2.440265 4.674919 6.151898 21 C 4.803750 2.523865 3.402040 5.991548 5.401031 22 C 3.912916 4.503714 6.154433 4.781124 2.437232 23 C 5.074299 5.062672 2.795197 5.183386 6.522051 24 C 4.924530 5.527657 6.982583 5.318017 3.578027 25 C 5.570230 3.465694 4.006455 6.469726 6.135880 26 C 6.153967 6.680181 8.288253 6.583085 4.722120 27 C 5.200629 5.763143 6.971283 5.365707 4.115757 28 C 7.344217 7.806987 9.382603 7.655724 5.970266 29 C 6.562239 7.035294 8.236718 6.632405 5.501276 30 C 7.522308 7.964503 9.362834 7.679825 6.298498 31 C 8.895471 9.287231 10.656607 8.982898 7.708695 32 H 1.094783 2.806546 2.638646 2.154765 2.114112 33 H 2.845091 1.092472 3.455589 4.187985 2.617998 34 H 2.745419 1.088793 2.861045 4.219344 3.076913 35 H 2.163962 4.187659 3.522264 1.090995 2.739826 36 H 2.169373 4.235437 2.686730 1.093193 3.442198 37 H 2.165092 4.704683 4.007918 1.093087 2.733403 38 H 3.225330 2.418228 2.703101 3.786060 3.728867 39 H 3.745916 3.881395 2.131158 3.614597 4.907350 40 H 5.161781 5.049964 3.426966 5.636434 6.479501 41 H 5.623865 5.704640 3.426534 5.379727 7.006985 42 H 4.969400 2.862398 3.711495 6.238368 5.568269 43 H 4.949661 5.364060 7.153247 5.830704 3.498206 44 H 6.419485 4.448442 4.798514 7.183214 6.978368 45 H 6.339663 6.867009 8.569983 6.883427 4.849167 46 H 4.546908 5.148434 6.111390 4.615848 3.708969 47 H 8.285558 8.718875 10.374725 8.627714 6.868262 48 H 7.027523 7.462947 8.476393 6.967787 6.135375 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620453 6.751665 0.000000 19 C 1.385825 2.786133 7.983552 0.000000 20 C 2.762021 1.392007 8.096666 2.428512 0.000000 21 C 3.439777 4.090456 6.840343 4.147238 4.709954 22 C 6.648511 7.243146 1.373373 8.011352 8.523828 23 C 2.370383 2.387635 8.613831 1.388700 1.387839 24 C 7.880895 7.709708 1.467739 9.232362 9.085534 25 C 4.602845 4.080698 7.279549 5.198131 4.728710 26 C 9.106620 9.076528 2.508202 10.473388 10.449389 27 C 8.053455 7.460785 2.478558 9.350530 8.835494 28 C 10.292969 10.057091 3.777477 11.649492 11.439993 29 C 9.369745 8.619479 3.758539 10.646555 9.979854 30 C 10.414150 9.856159 4.267156 11.731524 11.230769 31 C 11.753740 11.065004 5.695685 13.054179 12.426685 32 H 2.755107 3.856974 4.315351 3.989157 4.830257 33 H 4.123338 4.468698 3.612776 5.446804 5.718624 34 H 2.909173 4.161245 4.713648 4.189135 5.156047 35 H 4.550897 3.809514 4.075186 5.572584 4.968479 36 H 3.362210 2.986496 5.339823 4.149015 3.837173 37 H 4.552817 4.616812 4.323533 5.521899 5.572776 38 H 3.982395 2.866210 4.858415 5.029625 4.178669 39 H 3.355142 1.084345 6.524318 3.870426 2.149189 40 H 2.154289 3.869942 8.651551 1.083857 3.414797 41 H 3.846535 2.167048 8.857355 3.404489 1.084607 42 H 3.347939 4.591102 7.109907 3.980600 5.090010 43 H 7.567314 8.278995 2.219688 8.921916 9.548420 44 H 5.483613 4.605667 7.994937 5.958332 5.140036 45 H 9.245783 9.484193 2.740930 10.618022 10.833700 46 H 7.274621 6.488021 2.666021 8.525493 7.850866 47 H 11.234326 11.094258 4.655302 12.600679 12.476538 48 H 9.697044 8.688907 4.628180 10.915276 10.011799 21 22 23 24 25 21 C 0.000000 22 C 6.853984 0.000000 23 C 4.711868 8.835078 0.000000 24 C 7.860249 2.536350 9.745359 0.000000 25 C 2.089820 7.649729 5.229700 8.000311 0.000000 26 C 8.956398 3.029931 11.059103 1.403614 9.169580 27 C 7.983278 3.768200 9.669898 1.403619 7.768663 28 C 10.003449 4.411563 12.148237 2.425142 10.004806 29 C 9.139145 4.951286 10.892425 2.426003 8.733146 30 C 10.088674 5.212555 12.075857 2.799652 9.808976 31 C 11.324028 6.617408 13.335203 4.228208 10.894848 32 H 4.797834 4.233775 4.857115 5.688928 5.924598 33 H 3.247300 3.775261 6.101367 4.631294 3.889945 34 H 2.645779 4.497513 5.139782 5.981735 4.132599 35 H 6.304787 4.871541 5.719338 4.864107 6.452113 36 H 5.961819 5.803190 4.322935 6.375262 6.415476 37 H 6.876170 4.697773 5.948899 5.370377 7.496871 38 H 3.671114 5.579670 5.075997 5.536535 3.129235 39 H 4.554439 7.206514 3.375028 7.309965 4.103368 40 H 4.637600 8.530748 2.164087 9.965448 5.932713 41 H 5.519992 9.390054 2.146722 9.746101 5.204117 42 H 1.080769 6.922520 4.803373 8.247815 3.149717 43 H 7.584386 1.081201 9.807967 2.945858 8.443393 44 H 3.135163 8.478623 5.778277 8.578908 1.081215 45 H 9.135346 2.738631 11.322592 2.164556 9.573014 46 H 7.325275 4.029004 8.748658 2.148144 7.001459 47 H 10.886294 5.076641 13.148500 3.409853 10.947109 48 H 9.441499 5.892848 11.027377 3.411069 8.806669 26 27 28 29 30 26 C 0.000000 27 C 2.417983 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717231 2.451728 2.451552 1.428556 32 H 6.810337 6.134386 8.076456 7.512748 8.386287 33 H 5.731801 4.911200 6.825727 6.150447 7.008280 34 H 7.024746 6.428154 8.244579 7.741022 8.563175 35 H 6.187794 4.660743 7.125651 5.841378 6.979728 36 H 7.661144 6.340287 8.715506 7.574317 8.680320 37 H 6.510407 5.573707 7.606915 6.817970 7.743735 38 H 6.874840 5.163890 7.721987 6.239903 7.448483 39 H 8.704046 6.881575 9.575410 7.946322 9.241478 40 H 11.149979 10.190648 12.375480 11.514718 12.545651 41 H 11.133051 9.363927 12.047880 10.426378 11.729308 42 H 9.279312 8.531222 10.408294 9.745035 10.622586 43 H 2.927576 4.311157 4.259461 5.312253 5.292643 44 H 9.750850 8.196908 10.477789 9.042904 10.155998 45 H 1.085283 3.406921 2.133552 3.878253 3.390363 46 H 3.396476 1.084716 3.876816 2.149173 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878418 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785034 0.000000 33 H 8.323155 3.301013 0.000000 34 H 9.926127 2.578042 1.778474 0.000000 35 H 8.218981 3.061665 4.289505 4.727682 0.000000 36 H 9.955226 2.501200 4.743098 4.520057 1.775665 37 H 9.049592 2.483882 4.905986 4.855767 1.774300 38 H 8.613674 4.033236 2.566669 3.473944 3.486925 39 H 10.381228 4.310312 4.507688 4.621311 3.490951 40 H 13.895299 4.521081 6.125994 4.662540 6.452654 41 H 12.859421 5.808509 6.569960 6.159500 5.525919 42 H 11.905763 4.726880 3.641068 2.544242 6.711909 43 H 6.626670 5.172337 4.590733 5.262999 5.934261 44 H 11.147547 6.857697 4.779904 5.184215 7.047444 45 H 4.583084 6.842677 5.943434 7.047627 6.647661 46 H 4.597652 5.563005 4.413061 5.915930 3.817368 47 H 2.673696 8.957252 7.720619 9.090502 8.141784 48 H 2.673388 8.041569 6.637133 8.267204 6.066300 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983416 4.821883 0.000000 39 H 3.133845 4.672219 2.394666 0.000000 40 H 4.961172 6.180771 6.006827 4.954205 0.000000 41 H 4.505160 6.274349 4.731613 2.501100 4.303187 42 H 6.195769 7.016069 4.496708 5.224869 4.234220 43 H 6.849203 5.674921 6.556642 8.261214 9.376047 44 H 7.091661 8.242638 3.647983 4.460037 6.724180 45 H 7.970181 6.712414 7.409530 9.223211 11.207141 46 H 5.513583 4.974274 4.242988 5.854047 9.416286 47 H 9.700428 8.515566 8.757508 10.637801 13.290364 48 H 7.821792 7.237509 6.324849 7.910428 11.839970 41 42 43 44 45 41 H 0.000000 42 H 5.989768 0.000000 43 H 10.432946 7.587136 0.000000 44 H 5.409269 4.166865 9.274808 0.000000 45 H 11.589683 9.337767 2.281237 10.236645 0.000000 46 H 8.334644 7.935838 4.777590 7.401191 4.298872 47 H 13.105036 11.246554 4.716187 11.429250 2.459454 48 H 10.351866 10.136472 6.332097 8.996110 4.963540 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865712 0.0628037 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1764997869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1222408305 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000004 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2681. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1386 814. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2681. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 264 162. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001112 -0.000001777 -0.000001692 2 9 0.000000710 -0.000001196 0.000000928 3 9 -0.000000848 0.000000842 0.000002666 4 8 -0.000000571 0.000000661 0.000000187 5 7 0.000000009 -0.000000783 0.000002770 6 7 0.000000325 -0.000000044 -0.000001461 7 7 0.000000042 0.000000187 0.000002473 8 7 0.000000649 -0.000000464 0.000004006 9 7 -0.000000876 0.000001228 -0.000003390 10 6 0.000000087 -0.000000285 0.000000937 11 6 0.000000075 0.000000070 -0.000000671 12 6 0.000000695 -0.000000628 0.000001149 13 6 -0.000000269 0.000000342 0.000000745 14 6 -0.000000364 0.000000336 -0.000001330 15 6 0.000000533 -0.000000635 -0.000000637 16 6 0.000000124 -0.000000441 0.000001608 17 6 -0.000000775 0.000001101 0.000001601 18 6 0.000000035 -0.000000838 -0.000002048 19 6 0.000000210 -0.000000164 0.000001932 20 6 -0.000001128 0.000001283 0.000002056 21 6 0.000000859 -0.000001030 0.000003027 22 6 0.000001231 -0.000001589 -0.000001569 23 6 -0.000000246 0.000000808 0.000002094 24 6 0.000000524 -0.000000264 -0.000002178 25 6 -0.000000883 0.000000487 0.000003898 26 6 0.000000887 -0.000000727 -0.000002804 27 6 -0.000000438 0.000000722 -0.000002219 28 6 0.000000145 -0.000000431 -0.000003121 29 6 -0.000000392 0.000000942 -0.000001969 30 6 -0.000000212 0.000000597 -0.000003044 31 6 -0.000000877 0.000000802 -0.000002976 32 1 0.000000587 -0.000000724 -0.000000557 33 1 0.000000561 -0.000000730 0.000000947 34 1 0.000000848 -0.000001445 0.000001010 35 1 -0.000000720 0.000001117 -0.000001286 36 1 -0.000000566 0.000000847 -0.000000880 37 1 -0.000000241 0.000000388 -0.000002074 38 1 -0.000000599 0.000000899 0.000001356 39 1 -0.000001087 0.000001597 0.000001408 40 1 0.000000464 -0.000000688 0.000002013 41 1 -0.000001494 0.000002002 0.000002239 42 1 0.000001004 -0.000001358 0.000002946 43 1 0.000001637 -0.000002067 -0.000002265 44 1 -0.000000518 0.000000690 0.000004193 45 1 0.000001005 -0.000001491 -0.000003015 46 1 -0.000000644 0.000000949 -0.000001423 47 1 0.000000581 -0.000000756 -0.000003577 48 1 -0.000001190 0.000001660 -0.000002004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004193 RMS 0.000001470 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 0.000000094 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 106 DE= 3.87D-11 DEPred=-2.62D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 2.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00117 0.00246 0.00337 0.00375 0.00643 Eigenvalues --- 0.00677 0.01017 0.01248 0.01487 0.01542 Eigenvalues --- 0.01822 0.01914 0.01919 0.02052 0.02063 Eigenvalues --- 0.02124 0.02130 0.02162 0.02171 0.02176 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02232 Eigenvalues --- 0.02245 0.02256 0.02269 0.02284 0.02429 Eigenvalues --- 0.02486 0.02510 0.02766 0.03292 0.04053 Eigenvalues --- 0.04905 0.05133 0.05447 0.05614 0.05667 Eigenvalues --- 0.05682 0.05967 0.06299 0.06700 0.06997 Eigenvalues --- 0.07885 0.08534 0.08868 0.09235 0.12575 Eigenvalues --- 0.14149 0.14918 0.15574 0.15953 0.15988 Eigenvalues --- 0.16000 0.16003 0.16007 0.16012 0.16022 Eigenvalues --- 0.16037 0.16099 0.16193 0.16331 0.17292 Eigenvalues --- 0.17971 0.20365 0.21080 0.21946 0.22135 Eigenvalues --- 0.22588 0.22837 0.23142 0.23850 0.24230 Eigenvalues --- 0.24554 0.24770 0.24982 0.25009 0.25188 Eigenvalues --- 0.25460 0.25828 0.26190 0.26575 0.27649 Eigenvalues --- 0.28213 0.28711 0.30981 0.31947 0.32425 Eigenvalues --- 0.33263 0.33480 0.34286 0.34432 0.34454 Eigenvalues --- 0.34568 0.34664 0.34889 0.35251 0.35337 Eigenvalues --- 0.35357 0.35390 0.35457 0.35536 0.35553 Eigenvalues --- 0.35753 0.35929 0.35963 0.36242 0.36493 Eigenvalues --- 0.37445 0.41064 0.42219 0.42340 0.42579 Eigenvalues --- 0.43564 0.44634 0.45117 0.45477 0.45902 Eigenvalues --- 0.46528 0.46640 0.47121 0.47459 0.47801 Eigenvalues --- 0.48704 0.49383 0.49627 0.50138 0.52489 Eigenvalues --- 0.53335 0.54013 0.55614 0.56687 0.61338 Eigenvalues --- 0.63318 0.67127 1.26144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.11858392D-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: 0.36050 0.63950 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 -0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 -0.00000 0.00000 2.73025 R9 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50222 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-0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 -0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02243 0.00000 0.00001 -0.00000 0.00001 0.02244 D103 0.00783 -0.00000 0.00000 -0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00001 -0.00000 0.00001 -3.12118 D105 3.13346 -0.00000 -0.00000 -0.00000 -0.00000 3.13345 D106 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 -0.00000 0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 -0.00000 0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 -0.00000 0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 -0.00000 0.00000 -3.13961 D111 3.12494 0.00000 -0.00000 0.00000 -0.00000 3.12494 D112 -0.01042 -0.00000 -0.00000 0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 -0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 -0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D116 -0.00048 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 -0.00000 0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 -0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000349 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-5.433578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632904 2.627160 2 9 0 -3.562647 -1.018322 1.751362 3 9 0 -6.953609 -0.906259 -1.480908 4 8 0 -0.769907 0.275728 -1.203478 5 7 0 -2.138952 1.986190 0.764097 6 7 0 1.556367 -1.068365 0.257615 7 7 0 -1.855393 2.696725 -0.349229 8 7 0 -3.726573 3.486148 0.631572 9 7 0 8.613732 0.927727 -1.745975 10 6 0 -1.497855 -0.216103 -0.101695 11 6 0 -0.873057 -1.582472 0.305142 12 6 0 -1.381977 0.793745 1.068193 13 6 0 -2.971751 -0.418645 -0.466331 14 6 0 -0.802266 -2.536174 -0.888784 15 6 0 0.489350 -1.405867 0.914312 16 6 0 -3.934342 -0.803539 0.467692 17 6 0 -3.417777 -0.208097 -1.772175 18 6 0 2.655960 -0.964144 1.077935 19 6 0 -5.274486 -0.974061 0.158748 20 6 0 -4.752326 -0.368029 -2.134230 21 6 0 -3.261100 2.458877 1.325356 22 6 0 2.411910 -1.233570 2.402323 23 6 0 -5.660335 -0.748620 -1.156085 24 6 0 3.943105 -0.572114 0.491568 25 6 0 -2.836277 3.584669 -0.383287 26 6 0 5.139612 -0.644994 1.221768 27 6 0 3.982990 -0.109343 -0.832970 28 6 0 6.342531 -0.258790 0.652492 29 6 0 5.180523 0.278020 -1.414097 30 6 0 6.367943 0.206254 -0.671339 31 6 0 7.605680 0.603715 -1.263625 32 1 0 -1.531017 -2.008844 1.069240 33 1 0 -0.331488 1.063787 1.198754 34 1 0 -1.765603 0.383486 2.000924 35 1 0 -0.133805 -2.135179 -1.652089 36 1 0 -1.794015 -2.674803 -1.327288 37 1 0 -0.424445 -3.511193 -0.570304 38 1 0 -0.985482 1.225371 -1.277936 39 1 0 -2.686370 0.083345 -2.517769 40 1 0 -5.988713 -1.269677 0.918509 41 1 0 -5.088763 -0.202632 -3.151985 42 1 0 -3.687213 2.036000 2.224057 43 1 0 3.095208 -1.209212 3.239883 44 1 0 -2.900737 4.328110 -1.165699 45 1 0 5.137236 -1.017348 2.241173 46 1 0 3.057548 -0.056053 -1.396286 47 1 0 7.264152 -0.319502 1.222271 48 1 0 5.204192 0.637776 -2.437803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771110 4.686017 0.000000 4 O 4.545647 4.266736 6.301764 0.000000 5 N 4.998343 3.468241 6.048738 2.944710 0.000000 6 N 2.562171 5.332738 8.687258 3.058256 4.821018 7 N 5.869793 4.596605 6.344604 2.787336 1.350836 8 N 7.094568 4.644465 5.845474 4.734562 2.188144 9 N 9.345232 12.817280 15.677240 9.421894 11.092385 10 C 3.815782 2.888034 5.669550 1.409160 2.451672 11 C 2.840281 3.105432 6.373410 2.395721 3.814247 12 C 3.593737 2.916441 6.358538 2.409037 1.444788 13 C 4.998380 2.372116 4.137913 2.423563 2.826790 14 C 3.952744 4.110225 6.391108 2.829642 4.997052 15 C 1.749184 4.155662 7.834816 2.983039 4.293785 16 C 5.235003 1.353551 3.594936 3.737817 3.330746 17 C 6.233250 3.618393 3.615851 2.751130 3.589285 18 C 2.536737 6.255199 9.944589 4.298685 5.638630 19 C 6.554720 2.338541 2.347876 4.869175 4.354436 20 C 7.394373 4.115342 2.358425 4.140094 4.557671 21 C 5.883995 3.516152 5.730085 4.167395 1.340768 22 C 1.712529 6.013769 10.143943 5.040212 5.810421 23 C 7.505945 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623811 11.078840 5.079813 6.603833 25 C 7.016573 5.125610 6.190770 3.986438 2.087555 26 C 4.702765 8.726348 12.394302 6.453833 7.753070 27 C 4.966845 8.027555 10.984721 4.782842 6.664837 28 C 6.077139 9.994846 13.481763 7.370014 8.774277 29 C 6.285552 9.388485 12.191971 5.954157 7.825413 30 C 6.759512 10.294935 13.392417 7.157996 8.808854 31 C 8.184060 11.681296 14.638994 8.382222 10.048918 32 H 2.797433 2.360920 6.092902 3.311163 4.052530 33 H 3.241581 3.883419 7.410409 2.565924 2.075255 34 H 3.293321 2.292752 6.379812 3.357263 2.058590 35 H 4.400730 4.958609 6.931759 2.533447 5.181144 36 H 4.822407 3.917917 5.456442 3.125662 5.120326 37 H 3.893458 4.631722 7.088362 3.855000 5.911124 38 H 5.145156 4.566463 6.340630 0.976646 2.465611 39 H 6.426970 4.495221 4.501525 2.331781 3.832901 40 H 6.972903 2.577328 2.611570 5.841836 5.044321 41 H 8.347079 5.199730 2.601008 4.762145 5.369174 42 H 5.780779 3.093193 5.749173 4.832932 2.128633 43 H 2.449399 6.824893 11.106591 6.073517 6.613361 44 H 7.958261 6.126313 6.627499 4.578609 3.128740 45 H 4.435313 8.713660 12.651275 6.959311 8.009114 46 H 4.893348 7.393283 10.047551 3.846643 5.986787 47 H 6.780769 10.862222 14.484344 8.413363 9.692498 48 H 7.109454 9.856431 12.292755 6.111014 8.123555 6 7 8 9 10 6 N 0.000000 7 N 5.117056 0.000000 8 N 6.985191 2.255322 0.000000 9 N 7.602970 10.709006 12.825029 0.000000 10 C 3.191196 2.945110 4.383095 10.308065 0.000000 11 C 2.483680 4.438998 5.825806 10.025335 1.556552 12 C 3.571884 2.419616 3.596777 10.385166 1.549792 13 C 4.631425 3.311419 4.125840 11.733440 1.531781 14 C 3.005303 5.365019 6.865233 10.069479 2.546780 15 C 1.297568 4.891381 6.464190 8.861623 2.529189 16 C 5.501105 4.152257 4.297841 12.858917 2.570165 17 C 5.440792 3.592187 4.418235 12.085031 2.544930 18 C 1.375824 5.982563 7.793655 6.859205 4.382382 19 C 6.832220 5.042114 4.744793 14.146638 3.860735 20 C 6.783141 4.579428 4.853505 13.434330 3.840033 21 C 6.065434 2.199277 1.324118 12.360789 3.507281 22 C 2.314955 6.420913 7.943064 7.768023 4.753063 23 C 7.360813 5.196056 4.986824 14.384265 4.326840 24 C 2.448983 6.709308 8.678309 5.391741 5.484775 25 C 6.430926 1.323533 1.353615 11.832960 4.039373 26 C 3.734766 7.909817 9.799178 4.832231 6.781702 27 C 2.828002 6.495747 8.631905 4.832480 5.530445 28 C 4.870185 8.771799 10.742990 3.509818 7.876692 29 C 4.212111 7.515862 9.685722 3.509869 6.824024 30 C 5.063484 8.598223 10.693668 2.592090 7.897700 31 C 6.457879 9.732867 11.845680 1.163535 9.213932 32 H 3.327939 4.925409 5.933545 10.929995 2.141520 33 H 2.999302 2.717540 4.209053 9.418434 2.165571 34 H 4.022746 3.298841 3.917529 11.048350 2.202771 35 H 2.764371 5.292315 7.051412 9.268744 2.819080 36 H 4.039508 5.460190 6.747535 11.021557 2.763150 37 H 3.252149 6.374537 7.830156 10.137793 3.497059 38 H 3.752351 1.945282 4.033722 9.615225 1.929745 39 H 5.199039 3.496118 4.751783 11.357858 2.709179 40 H 7.576645 5.867184 5.274228 15.005314 4.724261 41 H 7.518818 5.168791 5.456919 13.820743 4.711589 42 H 6.403055 3.227062 2.154179 12.973152 3.908244 43 H 3.358837 7.255791 8.682533 7.738177 5.766163 44 H 7.142377 2.102566 2.149672 12.020080 4.873402 45 H 4.093864 8.330749 10.071713 5.636194 7.082052 46 H 2.452286 5.728097 7.917303 5.653431 4.738489 47 H 5.836966 9.733105 11.645941 3.491050 8.862074 48 H 4.845907 7.644550 9.863713 3.491083 7.148702 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060893 0.000000 15 C 1.502808 2.892030 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827787 4.486794 17 C 3.560864 3.635362 1.395886 3.611263 4.890553 18 C 3.665174 4.403998 5.861183 4.277685 2.217225 19 C 4.445692 4.370796 2.449857 4.851626 5.829164 20 C 4.740689 4.792127 2.440265 4.674929 6.151901 21 C 4.803757 2.523866 3.402058 5.991562 5.401025 22 C 3.912916 4.503719 6.154437 4.781118 2.437232 23 C 5.074300 5.062672 2.795197 5.183400 6.522051 24 C 4.924530 5.527618 6.982576 5.318031 3.578027 25 C 5.570235 3.465695 4.006467 6.469734 6.135879 26 C 6.153963 6.680170 8.288252 6.583077 4.722117 27 C 5.200634 5.763059 6.971263 5.365752 4.115760 28 C 7.344215 7.806962 9.382599 7.655725 5.970264 29 C 6.562244 7.035207 8.236697 6.632451 5.501279 30 C 7.522309 7.964444 9.362821 7.679850 6.298498 31 C 8.895472 9.287166 10.656592 8.982926 7.708695 32 H 1.094783 2.806549 2.638641 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187979 2.617990 34 H 2.745415 1.088793 2.861041 4.219342 3.076902 35 H 2.163962 4.187656 3.522279 1.090995 2.739823 36 H 2.169374 4.235437 2.686738 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733405 38 H 3.225330 2.418228 2.703101 3.786057 3.728873 39 H 3.745914 3.881395 2.131158 3.614598 4.907355 40 H 5.161782 5.049964 3.426966 5.636449 6.479496 41 H 5.623865 5.704641 3.426534 5.379736 7.006989 42 H 4.969411 2.862400 3.711517 6.238387 5.568264 43 H 4.949662 5.364071 7.153252 5.830696 3.498206 44 H 6.419489 4.448443 4.798525 7.183221 6.978368 45 H 6.339653 6.867028 8.569988 6.883396 4.849159 46 H 4.546918 5.148319 6.111361 4.615920 3.708975 47 H 8.285553 8.718865 10.374726 8.627705 6.868258 48 H 7.027532 7.462838 8.476365 6.967851 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620444 6.751668 0.000000 19 C 1.385825 2.786133 7.983545 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439796 4.090476 6.840313 4.147260 4.709977 22 C 6.648507 7.243154 1.373373 8.011346 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880882 7.709710 1.467739 9.232352 9.085537 25 C 4.602856 4.080714 7.279529 5.198143 4.728728 26 C 9.106614 9.076535 2.508201 10.473383 10.449395 27 C 8.053432 7.460778 2.478558 9.350513 8.835493 28 C 10.292959 10.057096 3.777476 11.649484 11.439999 29 C 9.369721 8.619472 3.758539 10.646538 9.979853 30 C 10.414132 9.856157 4.267155 11.731511 11.230771 31 C 11.753720 11.065001 5.695684 13.054164 12.426687 32 H 2.755103 3.856967 4.315350 3.989152 4.830251 33 H 4.123338 4.468701 3.612747 5.446804 5.718626 34 H 2.909168 4.161241 4.713622 4.189130 5.156043 35 H 4.550914 3.809532 4.075187 5.572605 4.968502 36 H 3.362229 2.986497 5.339826 4.149037 3.837181 37 H 4.552824 4.616815 4.323546 5.521907 5.572782 38 H 3.982395 2.866210 4.858415 5.029625 4.178669 39 H 3.355141 1.084345 6.524324 3.870426 2.149189 40 H 2.154289 3.869942 8.651540 1.083857 3.414797 41 H 3.846536 2.167049 8.857362 3.404489 1.084607 42 H 3.347965 4.591126 7.109873 3.980629 5.090038 43 H 7.567310 8.279005 2.219688 8.921910 9.548427 44 H 5.483623 4.605683 7.994919 5.958344 5.140054 45 H 9.245782 9.484202 2.740927 10.618019 10.833706 46 H 7.274591 6.488007 2.666022 8.525471 7.850861 47 H 11.234321 11.094266 4.655302 12.600674 12.476546 48 H 9.697014 8.688895 4.628180 10.915255 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711891 8.835077 0.000000 24 C 7.860195 2.536350 9.745356 0.000000 25 C 2.089820 7.649740 5.229715 8.000265 0.000000 26 C 8.956378 3.029932 11.059104 1.403614 9.169572 27 C 7.983167 3.768196 9.669890 1.403619 7.768548 28 C 10.003408 4.411562 12.148237 2.425141 10.004775 29 C 9.139023 4.951281 10.892418 2.426003 8.733017 30 C 10.088586 5.212551 12.075853 2.799651 9.808890 31 C 11.323928 6.617404 13.335198 4.228206 10.894748 32 H 4.797844 4.233773 4.857108 5.688928 5.924604 33 H 3.247296 3.775269 6.101368 4.631245 3.889945 34 H 2.645779 4.497512 5.139777 5.981696 4.132599 35 H 6.304800 4.871532 5.719361 4.864117 6.452122 36 H 5.961839 5.803186 4.322952 6.375272 6.415485 37 H 6.876181 4.697764 5.948907 5.370405 7.496878 38 H 3.671117 5.579692 5.075997 5.536521 3.129238 39 H 4.554457 7.206527 3.375028 7.309971 4.103384 40 H 4.637619 8.530737 2.164087 9.965435 5.932724 41 H 5.520015 9.390062 2.146722 9.746109 5.204137 42 H 1.080769 6.922512 4.803403 8.247759 3.149717 43 H 7.584387 1.081201 9.807966 2.945855 8.443410 44 H 3.135163 8.478637 5.778292 8.578864 1.081215 45 H 9.135365 2.738635 11.322593 2.164555 9.573049 46 H 7.325129 4.028999 8.748647 2.148144 7.001299 47 H 10.886273 5.076643 13.148501 3.409853 10.947102 48 H 9.441342 5.892843 11.027367 3.411068 8.806495 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810333 6.134392 8.076454 7.512754 8.386289 33 H 5.731788 4.911095 6.825697 6.150341 7.008209 34 H 7.024732 6.428076 8.244551 7.740941 8.563117 35 H 6.187781 4.660791 7.125648 5.841426 6.979750 36 H 7.661136 6.340325 8.715505 7.574358 8.680341 37 H 6.510403 5.573783 7.606925 6.818049 7.743781 38 H 6.874850 5.163832 7.721985 6.239842 7.448450 39 H 8.704057 6.881572 9.575419 7.946320 9.241482 40 H 11.149970 10.190629 12.375469 11.514698 12.545634 41 H 11.133062 9.363932 12.047891 10.426386 11.729318 42 H 9.279286 8.531115 10.408248 9.744917 10.622497 43 H 2.927579 4.311148 4.259459 5.312243 5.292636 44 H 9.750845 8.196791 10.477761 9.042771 10.155911 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323077 3.301015 0.000000 34 H 9.926063 2.578044 1.778475 0.000000 35 H 8.219007 3.061664 4.289495 4.727679 0.000000 36 H 9.955250 2.501203 4.743093 4.520060 1.775665 37 H 9.049644 2.483879 4.905981 4.855764 1.774301 38 H 8.613635 4.033235 2.566673 3.473943 3.486924 39 H 10.381231 4.310304 4.507691 4.621307 3.490965 40 H 13.895281 4.521078 6.125993 4.662534 6.452675 41 H 12.859432 5.808502 6.569963 6.159496 5.525942 42 H 11.905662 4.726896 3.641062 2.544243 6.711926 43 H 6.626662 5.172336 4.590749 5.263002 5.934250 44 H 11.147444 6.857701 4.779904 5.184215 7.047453 45 H 4.583085 6.842667 5.943459 7.047641 6.647624 46 H 4.597651 5.563015 4.412917 5.915828 3.817451 47 H 2.673696 8.957248 7.720608 9.090489 8.141769 48 H 2.673387 8.041578 6.637001 8.267104 6.066370 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983406 4.821882 0.000000 39 H 3.133835 4.672219 2.394667 0.000000 40 H 4.961197 6.180780 6.006826 4.954205 0.000000 41 H 4.505165 6.274354 4.731614 2.501101 4.303187 42 H 6.195798 7.016086 4.496713 5.224889 4.234248 43 H 6.849198 5.674909 6.556669 8.261228 9.376036 44 H 7.091667 8.242645 3.647984 4.460053 6.724190 45 H 7.970152 6.712373 7.409560 9.223224 11.207134 46 H 5.513645 4.974385 4.242893 5.854036 9.416263 47 H 9.700418 8.515559 8.757518 10.637814 13.290356 48 H 7.821849 7.237613 6.324762 7.910420 11.839946 41 42 43 44 45 41 H 0.000000 42 H 5.989795 0.000000 43 H 10.432955 7.587129 0.000000 44 H 5.409290 4.166865 9.274828 0.000000 45 H 11.589692 9.337780 2.281252 10.236685 0.000000 46 H 8.334647 7.935702 4.777579 7.401028 4.298872 47 H 13.105049 11.246527 4.716189 11.429247 2.459456 48 H 10.351872 10.136323 6.332085 8.995926 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1768219761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1225631005 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2803. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1519 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2817 2525. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001275 -0.000001725 -0.000001375 2 9 0.000000833 -0.000001202 0.000001019 3 9 -0.000000731 0.000000877 0.000002665 4 8 -0.000000554 0.000000741 0.000000538 5 7 0.000000081 -0.000000577 0.000002639 6 7 0.000000144 -0.000000186 -0.000001459 7 7 -0.000000010 0.000000217 0.000002548 8 7 0.000000368 -0.000000680 0.000004175 9 7 -0.000000824 0.000001206 -0.000003392 10 6 -0.000000097 0.000000001 0.000000595 11 6 0.000000127 -0.000000230 -0.000000654 12 6 0.000000535 -0.000000780 0.000001178 13 6 -0.000000292 0.000000248 0.000001167 14 6 -0.000000380 0.000000583 -0.000001269 15 6 0.000000518 -0.000000586 -0.000001110 16 6 0.000000276 -0.000000323 0.000001210 17 6 -0.000000727 0.000001108 0.000001613 18 6 0.000000425 -0.000000701 -0.000001882 19 6 0.000000153 -0.000000179 0.000001894 20 6 -0.000000962 0.000001351 0.000001954 21 6 0.000000622 -0.000000851 0.000003076 22 6 0.000001117 -0.000001583 -0.000001807 23 6 -0.000000529 0.000000661 0.000002275 24 6 0.000000304 -0.000000280 -0.000002194 25 6 -0.000000358 0.000000361 0.000003669 26 6 0.000000650 -0.000000751 -0.000002769 27 6 -0.000000380 0.000000589 -0.000001961 28 6 0.000000308 -0.000000325 -0.000003223 29 6 -0.000000518 0.000000961 -0.000002159 30 6 -0.000000269 0.000000511 -0.000002850 31 6 -0.000000712 0.000000872 -0.000003075 32 1 0.000000540 -0.000000738 -0.000000563 33 1 0.000000586 -0.000000791 0.000000885 34 1 0.000000949 -0.000001332 0.000001079 35 1 -0.000000751 0.000001065 -0.000001294 36 1 -0.000000572 0.000000838 -0.000000885 37 1 -0.000000215 0.000000347 -0.000002079 38 1 -0.000000590 0.000000834 0.000001296 39 1 -0.000001173 0.000001615 0.000001330 40 1 0.000000454 -0.000000684 0.000001985 41 1 -0.000001478 0.000002006 0.000002252 42 1 0.000001076 -0.000001479 0.000002989 43 1 0.000001545 -0.000002106 -0.000002223 44 1 -0.000000567 0.000000718 0.000004215 45 1 0.000001054 -0.000001434 -0.000003039 46 1 -0.000000668 0.000000927 -0.000001438 47 1 0.000000570 -0.000000739 -0.000003576 48 1 -0.000001152 0.000001626 -0.000001968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004215 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000036 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 107 DE= 1.41D-11 DEPred=-5.43D-11 R=-2.59D-01 Trust test=-2.59D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00096 0.00221 0.00351 0.00380 0.00648 Eigenvalues --- 0.00674 0.01017 0.01268 0.01488 0.01541 Eigenvalues --- 0.01821 0.01913 0.01919 0.02051 0.02064 Eigenvalues --- 0.02124 0.02130 0.02163 0.02172 0.02179 Eigenvalues --- 0.02184 0.02197 0.02203 0.02222 0.02233 Eigenvalues --- 0.02245 0.02256 0.02270 0.02285 0.02445 Eigenvalues --- 0.02486 0.02513 0.02766 0.03284 0.04062 Eigenvalues --- 0.04908 0.05174 0.05455 0.05626 0.05668 Eigenvalues --- 0.05682 0.05973 0.06298 0.06701 0.06986 Eigenvalues --- 0.07873 0.08205 0.08875 0.09233 0.12647 Eigenvalues --- 0.14379 0.14916 0.15704 0.15977 0.15999 Eigenvalues --- 0.16000 0.16005 0.16007 0.16013 0.16033 Eigenvalues --- 0.16065 0.16102 0.16190 0.16345 0.17293 Eigenvalues --- 0.17979 0.20377 0.21109 0.21969 0.22170 Eigenvalues --- 0.22598 0.22825 0.23195 0.23939 0.24254 Eigenvalues --- 0.24591 0.24772 0.24982 0.25013 0.25280 Eigenvalues --- 0.25512 0.25841 0.26174 0.26620 0.27659 Eigenvalues --- 0.28229 0.28776 0.30994 0.32149 0.32514 Eigenvalues --- 0.33210 0.33836 0.34301 0.34453 0.34469 Eigenvalues --- 0.34577 0.34712 0.34894 0.35330 0.35345 Eigenvalues --- 0.35373 0.35407 0.35468 0.35551 0.35613 Eigenvalues --- 0.35744 0.35936 0.35992 0.36259 0.36522 Eigenvalues --- 0.37810 0.41225 0.42297 0.42340 0.42994 Eigenvalues --- 0.43588 0.44641 0.45122 0.45932 0.46038 Eigenvalues --- 0.46584 0.46922 0.47229 0.47469 0.47836 Eigenvalues --- 0.49353 0.49496 0.49652 0.50270 0.52464 Eigenvalues --- 0.53627 0.53941 0.55865 0.56867 0.61573 Eigenvalues --- 0.63462 0.67336 1.26287 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.10707760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.80535 0.19465 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 0.00000 2.55784 R4 2.53739 0.00000 -0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 -0.00000 0.00000 -0.00000 2.66293 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 -0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50111 0.00000 -0.00000 0.00000 0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 -0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 -0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 -0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04982 0.00000 -0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 -0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 -0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 -0.00000 0.00000 1.85976 A3 2.09164 -0.00000 -0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 0.00000 1.91267 A5 2.26708 0.00000 -0.00000 0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 0.00000 1.95537 A7 1.79110 -0.00000 -0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 0.00000 -0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 -0.00000 0.00000 -0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 -0.00000 0.00000 1.92269 A13 1.90962 0.00000 -0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 0.00000 -0.00000 0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 -0.00000 0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 -0.00000 0.00000 -0.00000 1.91743 A22 1.90175 -0.00000 -0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 0.00000 -0.00000 0.00000 0.00000 1.89988 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90663 0.00000 -0.00000 0.00000 0.00000 1.90663 A27 2.14230 -0.00000 -0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 0.00000 2.10622 A29 2.03462 0.00000 -0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 0.00000 1.92332 A31 1.92853 0.00000 -0.00000 0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 0.00000 -0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 -0.00000 0.00000 -0.00000 1.89644 A35 1.89371 -0.00000 -0.00000 0.00000 -0.00000 1.89371 A36 1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 -0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 -0.00000 0.00000 2.05811 A44 2.09291 -0.00000 -0.00000 0.00000 -0.00000 2.09291 A45 2.00214 0.00000 -0.00000 0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 0.00000 2.20618 A48 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 -0.00000 0.00000 0.00000 2.12226 A53 2.09466 0.00000 -0.00000 0.00000 -0.00000 2.09466 A54 1.92665 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0.00000 2.10859 A73 2.07375 -0.00000 -0.00000 0.00000 -0.00000 2.07375 A74 2.10084 0.00000 -0.00000 0.00000 0.00000 2.10084 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 -0.00000 -0.00000 -0.00000 2.10125 A77 2.09259 -0.00000 -0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 -0.00000 0.00000 0.00000 2.08873 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 0.00000 -0.00000 0.00000 0.00000 2.09214 A81 2.09582 0.00000 -0.00000 0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 -0.00000 0.00000 -0.00000 2.09323 A83 2.09413 -0.00000 0.00000 -0.00000 0.00000 2.09413 A84 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 -0.00000 0.00000 0.00513 D2 -3.12651 0.00000 0.00000 -0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85312 0.00000 -0.00000 0.00000 -0.00000 -2.85312 D6 -0.76855 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0.00095 D114 -3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.716499D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632889 2.627162 2 9 0 -3.562649 -1.018330 1.751358 3 9 0 -6.953605 -0.906264 -1.480918 4 8 0 -0.769907 0.275738 -1.203471 5 7 0 -2.138962 1.986191 0.764106 6 7 0 1.556370 -1.068362 0.257615 7 7 0 -1.855401 2.696730 -0.349216 8 7 0 -3.726590 3.486140 0.631581 9 7 0 8.613740 0.927701 -1.745985 10 6 0 -1.497856 -0.216098 -0.101692 11 6 0 -0.873055 -1.582466 0.305142 12 6 0 -1.381983 0.793746 1.068199 13 6 0 -2.971751 -0.418643 -0.466332 14 6 0 -0.802262 -2.536166 -0.888786 15 6 0 0.489352 -1.405860 0.914312 16 6 0 -3.934342 -0.803543 0.467688 17 6 0 -3.417774 -0.208091 -1.772176 18 6 0 2.655962 -0.964138 1.077935 19 6 0 -5.274485 -0.974068 0.158741 20 6 0 -4.752322 -0.368026 -2.134233 21 6 0 -3.261114 2.458869 1.325362 22 6 0 2.411911 -1.233558 2.402324 23 6 0 -5.660332 -0.748623 -1.156092 24 6 0 3.943108 -0.572113 0.491566 25 6 0 -2.836290 3.584670 -0.383275 26 6 0 5.139614 -0.644982 1.221771 27 6 0 3.982996 -0.109360 -0.832977 28 6 0 6.342533 -0.258784 0.652493 29 6 0 5.180531 0.277996 -1.414106 30 6 0 6.367949 0.206242 -0.671345 31 6 0 7.605687 0.603695 -1.263633 32 1 0 -1.531013 -2.008842 1.069238 33 1 0 -0.331495 1.063792 1.198763 34 1 0 -1.765609 0.383484 2.000929 35 1 0 -0.133803 -2.135167 -1.652091 36 1 0 -1.794011 -2.674797 -1.327290 37 1 0 -0.424437 -3.511184 -0.570309 38 1 0 -0.985483 1.225381 -1.277927 39 1 0 -2.686367 0.083356 -2.517767 40 1 0 -5.988713 -1.269689 0.918500 41 1 0 -5.088758 -0.202626 -3.151989 42 1 0 -3.687229 2.035986 2.224060 43 1 0 3.095208 -1.209197 3.239884 44 1 0 -2.900752 4.328113 -1.165684 45 1 0 5.137235 -1.017321 2.241181 46 1 0 3.057556 -0.056079 -1.396297 47 1 0 7.264153 -0.319487 1.222275 48 1 0 5.204202 0.637738 -2.437818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454875 0.000000 3 F 8.771110 4.686017 0.000000 4 O 4.545641 4.266736 6.301764 0.000000 5 N 4.998336 3.468241 6.048737 2.944710 0.000000 6 N 2.562172 5.332741 8.687258 3.058258 4.821027 7 N 5.869785 4.596605 6.344604 2.787338 1.350837 8 N 7.094561 4.644462 5.845468 4.734561 2.188144 9 N 9.345233 12.817288 15.677242 9.421900 11.092409 10 C 3.815778 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105432 6.373410 2.395721 3.814247 12 C 3.593730 2.916441 6.358538 2.409036 1.444788 13 C 4.998378 2.372116 4.137913 2.423563 2.826789 14 C 3.952747 4.110222 6.391106 2.829643 4.997052 15 C 1.749184 4.155663 7.834816 2.983037 4.293786 16 C 5.235003 1.353551 3.594936 3.737816 3.330746 17 C 6.233249 3.618393 3.615851 2.751130 3.589284 18 C 2.536737 6.255202 9.944590 4.298684 5.638636 19 C 6.554720 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557670 21 C 5.883988 3.516149 5.730080 4.167394 1.340768 22 C 1.712529 6.013771 10.143943 5.040208 5.810420 23 C 7.505945 3.595314 1.342728 4.996781 4.854525 24 C 3.975738 7.623816 11.078841 5.079815 6.603845 25 C 7.016565 5.125609 6.190767 3.986439 2.087555 26 C 4.702765 8.726352 12.394303 6.453833 7.753076 27 C 4.966846 8.027563 10.984723 4.782850 6.664861 28 C 6.077140 9.994851 13.481764 7.370015 8.774288 29 C 6.285553 9.388494 12.191973 5.954165 7.825440 30 C 6.759513 10.294942 13.392419 7.158000 8.808874 31 C 8.184060 11.681303 14.638995 8.382228 10.048940 32 H 2.797434 2.360920 6.092904 3.311163 4.052529 33 H 3.241572 3.883419 7.410408 2.565923 2.075255 34 H 3.293315 2.292753 6.379813 3.357263 2.058590 35 H 4.400734 4.958606 6.931754 2.533447 5.181144 36 H 4.822409 3.917913 5.456439 3.125665 5.120325 37 H 3.893464 4.631721 7.088361 3.855000 5.911124 38 H 5.145149 4.566463 6.340631 0.976646 2.465612 39 H 6.426967 4.495221 4.501525 2.331781 3.832900 40 H 6.972904 2.577328 2.611570 5.841836 5.044321 41 H 8.347078 5.199730 2.601008 4.762145 5.369172 42 H 5.780773 3.093188 5.749166 4.832930 2.128633 43 H 2.449399 6.824895 11.106592 6.073513 6.613359 44 H 7.958254 6.126312 6.627496 4.578610 3.128740 45 H 4.435313 8.713662 12.651276 6.959307 8.009112 46 H 4.893349 7.393292 10.047553 3.846655 5.986819 47 H 6.780769 10.862226 14.484344 8.413362 9.692505 48 H 7.109455 9.856441 12.292757 6.111025 8.123588 6 7 8 9 10 6 N 0.000000 7 N 5.117064 0.000000 8 N 6.985199 2.255322 0.000000 9 N 7.602969 10.709031 12.825060 0.000000 10 C 3.191199 2.945110 4.383093 10.308072 0.000000 11 C 2.483680 4.438999 5.825804 10.025334 1.556552 12 C 3.571892 2.419616 3.596776 10.385184 1.549792 13 C 4.631426 3.311420 4.125836 11.733445 1.531781 14 C 3.005300 5.365020 6.865230 10.069471 2.546780 15 C 1.297568 4.891382 6.464191 8.861622 2.529189 16 C 5.501107 4.152257 4.297837 12.858923 2.570165 17 C 5.440793 3.592187 4.418230 12.085033 2.544930 18 C 1.375824 5.982568 7.793662 6.859205 4.382384 19 C 6.832222 5.042114 4.744788 14.146643 3.860734 20 C 6.783141 4.579428 4.853498 13.434331 3.840033 21 C 6.065443 2.199277 1.324117 12.360817 3.507279 22 C 2.314955 6.420911 7.943064 7.768023 4.753062 23 C 7.360814 5.196057 4.986818 14.384268 4.326840 24 C 2.448983 6.709320 8.678323 5.391741 5.484779 25 C 6.430934 1.323533 1.353615 11.832990 4.039373 26 C 3.734767 7.909821 9.799186 4.832231 6.781703 27 C 2.828001 6.495772 8.631933 4.832480 5.530453 28 C 4.870185 8.771808 10.743004 3.509818 7.876695 29 C 4.212110 7.515890 9.685754 3.509869 6.824032 30 C 5.063484 8.598243 10.693692 2.592090 7.897706 31 C 6.457879 9.732890 11.845709 1.163535 9.213939 32 H 3.327938 4.925409 5.933542 10.929994 2.141520 33 H 2.999312 2.717539 4.209054 9.418454 2.165571 34 H 4.022754 3.298841 3.917529 11.048367 2.202772 35 H 2.764369 5.292316 7.051409 9.268736 2.819079 36 H 4.039506 5.460192 6.747531 11.021550 2.763151 37 H 3.252143 6.374539 7.830153 10.137778 3.497059 38 H 3.752354 1.945284 4.033722 9.615237 1.929745 39 H 5.199040 3.496118 4.751778 11.357860 2.709179 40 H 7.576647 5.867184 5.274223 15.005319 4.724260 41 H 7.518818 5.168790 5.456912 13.820743 4.711589 42 H 6.403063 3.227062 2.154179 12.973179 3.908242 43 H 3.358837 7.255787 8.682532 7.738179 5.766161 44 H 7.142384 2.102567 2.149672 12.020111 4.873402 45 H 4.093866 8.330745 10.071712 5.636194 7.082051 46 H 2.452285 5.728131 7.917337 5.653431 4.738501 47 H 5.836966 9.733110 11.645950 3.491050 8.862076 48 H 4.845906 7.644586 9.863753 3.491083 7.148713 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060891 0.000000 15 C 1.502808 2.892031 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827785 4.486795 17 C 3.560864 3.635362 1.395886 3.611263 4.890553 18 C 3.665174 4.404004 5.861184 4.277684 2.217226 19 C 4.445691 4.370796 2.449857 4.851623 5.829164 20 C 4.740689 4.792126 2.440265 4.674928 6.151900 21 C 4.803755 2.523866 3.402054 5.991559 5.401026 22 C 3.912916 4.503719 6.154436 4.781119 2.437232 23 C 5.074300 5.062672 2.795197 5.183397 6.522051 24 C 4.924530 5.527628 6.982578 5.318027 3.578027 25 C 5.570234 3.465695 4.006465 6.469733 6.135880 26 C 6.153964 6.680175 8.288254 6.583078 4.722118 27 C 5.200633 5.763078 6.971269 5.365743 4.115760 28 C 7.344215 7.806970 9.382601 7.655723 5.970264 29 C 6.562243 7.035228 8.236703 6.632441 5.501278 30 C 7.522309 7.964459 9.362825 7.679843 6.298498 31 C 8.895472 9.287183 10.656596 8.982919 7.708694 32 H 1.094783 2.806548 2.638642 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187980 2.617992 34 H 2.745416 1.088793 2.861042 4.219342 3.076904 35 H 2.163962 4.187656 3.522276 1.090995 2.739824 36 H 2.169374 4.235437 2.686736 1.093193 3.442199 37 H 2.165092 4.704682 4.007921 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786058 3.728871 39 H 3.745915 3.881395 2.131158 3.614599 4.907354 40 H 5.161782 5.049964 3.426966 5.636446 6.479497 41 H 5.623866 5.704641 3.426534 5.379735 7.006989 42 H 4.969408 2.862400 3.711512 6.238383 5.568265 43 H 4.949662 5.364069 7.153251 5.830698 3.498206 44 H 6.419489 4.448443 4.798523 7.183221 6.978369 45 H 6.339655 6.867027 8.569988 6.883401 4.849161 46 H 4.546917 5.148344 6.111368 4.615906 3.708975 47 H 8.285554 8.718870 10.374727 8.627705 6.868259 48 H 7.027530 7.462863 8.476373 6.967838 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620446 6.751668 0.000000 19 C 1.385825 2.786133 7.983546 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439792 4.090472 6.840320 4.147255 4.709972 22 C 6.648508 7.243153 1.373373 8.011348 8.523833 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880886 7.709710 1.467739 9.232355 9.085537 25 C 4.602855 4.080712 7.279535 5.198141 4.728725 26 C 9.106616 9.076534 2.508201 10.473385 10.449395 27 C 8.053438 7.460780 2.478558 9.350518 8.835494 28 C 10.292963 10.057096 3.777477 11.649487 11.440000 29 C 9.369727 8.619475 3.758539 10.646543 9.979855 30 C 10.414137 9.856159 4.267155 11.731515 11.230772 31 C 11.753725 11.065004 5.695684 13.054168 12.426688 32 H 2.755104 3.856969 4.315350 3.989154 4.830252 33 H 4.123338 4.468700 3.612755 5.446804 5.718625 34 H 2.909169 4.161241 4.713629 4.189131 5.156044 35 H 4.550910 3.809529 4.075186 5.572601 4.968498 36 H 3.362225 2.986498 5.339825 4.149032 3.837181 37 H 4.552823 4.616815 4.323542 5.521906 5.572781 38 H 3.982395 2.866210 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524324 3.870426 2.149189 40 H 2.154289 3.869942 8.651542 1.083857 3.414797 41 H 3.846535 2.167049 8.857361 3.404489 1.084607 42 H 3.347959 4.591121 7.109881 3.980622 5.090031 43 H 7.567312 8.279003 2.219688 8.921911 9.548426 44 H 5.483622 4.605681 7.994924 5.958342 5.140051 45 H 9.245783 9.484201 2.740928 10.618020 10.833706 46 H 7.274598 6.488011 2.666022 8.525477 7.850863 47 H 11.234323 11.094265 4.655302 12.600676 12.476546 48 H 9.697022 8.688899 4.628180 10.915261 10.011798 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711886 8.835077 0.000000 24 C 7.860209 2.536350 9.745358 0.000000 25 C 2.089820 7.649738 5.229712 8.000277 0.000000 26 C 8.956386 3.029932 11.059105 1.403614 9.169578 27 C 7.983192 3.768197 9.669893 1.403619 7.768575 28 C 10.003421 4.411562 12.148238 2.425141 10.004786 29 C 9.139052 4.951282 10.892421 2.426003 8.733048 30 C 10.088608 5.212552 12.075855 2.799651 9.808913 31 C 11.323954 6.617405 13.335201 4.228206 10.894775 32 H 4.797842 4.233773 4.857110 5.688928 5.924603 33 H 3.247296 3.775268 6.101368 4.631258 3.889945 34 H 2.645779 4.497512 5.139777 5.981705 4.132600 35 H 6.304797 4.871534 5.719357 4.864114 6.452121 36 H 5.961835 5.803187 4.322949 6.375269 6.415484 37 H 6.876179 4.697766 5.948906 5.370398 7.496877 38 H 3.671117 5.579688 5.075997 5.536525 3.129238 39 H 4.554453 7.206525 3.375028 7.309971 4.103381 40 H 4.637615 8.530739 2.164087 9.965438 5.932722 41 H 5.520010 9.390061 2.146722 9.746108 5.204133 42 H 1.080769 6.922514 4.803396 8.247773 3.149717 43 H 7.584387 1.081201 9.807967 2.945855 8.443407 44 H 3.135163 8.478635 5.778290 8.578876 1.081215 45 H 9.135365 2.738634 11.322593 2.164556 9.573046 46 H 7.325161 4.029000 8.748650 2.148144 7.001334 47 H 10.886282 5.076642 13.148502 3.409853 10.947109 48 H 9.441378 5.892844 11.027371 3.411068 8.806535 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810334 6.134391 8.076454 7.512753 8.386288 33 H 5.731794 4.911119 6.825707 6.150365 7.008227 34 H 7.024737 6.428093 8.244559 7.740960 8.563132 35 H 6.187783 4.660781 7.125647 5.841416 6.979744 36 H 7.661137 6.340317 8.715504 7.574349 8.680336 37 H 6.510401 5.573766 7.606920 6.818031 7.743769 38 H 6.874850 5.163846 7.721988 6.239857 7.448460 39 H 8.704056 6.881574 9.575419 7.946322 9.241483 40 H 11.149972 10.190633 12.375472 11.514703 12.545639 41 H 11.133061 9.363933 12.047890 10.426386 11.729318 42 H 9.279295 8.531139 10.408262 9.744945 10.622520 43 H 2.927578 4.311150 4.259460 5.312245 5.292637 44 H 9.750850 8.196819 10.477772 9.042803 10.155934 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323097 3.301015 0.000000 34 H 9.926079 2.578043 1.778475 0.000000 35 H 8.219000 3.061664 4.289497 4.727679 0.000000 36 H 9.955244 2.501202 4.743094 4.520059 1.775665 37 H 9.049631 2.483880 4.905982 4.855764 1.774301 38 H 8.613646 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310306 4.507690 4.621308 3.490963 40 H 13.895286 4.521079 6.125993 4.662535 6.452670 41 H 12.859431 5.808504 6.569962 6.159497 5.525938 42 H 11.905688 4.726892 3.641064 2.544243 6.711922 43 H 6.626663 5.172336 4.590746 5.263002 5.934252 44 H 11.147472 6.857701 4.779904 5.184215 7.047453 45 H 4.583085 6.842668 5.943457 7.047641 6.647630 46 H 4.597651 5.563013 4.412948 5.915850 3.817435 47 H 2.673696 8.957248 7.720615 9.090494 8.141771 48 H 2.673387 8.041576 6.637031 8.267126 6.066355 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983408 4.821882 0.000000 39 H 3.133838 4.672220 2.394667 0.000000 40 H 4.961192 6.180778 6.006827 4.954205 0.000000 41 H 4.505165 6.274354 4.731614 2.501101 4.303187 42 H 6.195792 7.016082 4.496712 5.224884 4.234242 43 H 6.849199 5.674911 6.556663 8.261226 9.376039 44 H 7.091667 8.242645 3.647985 4.460051 6.724189 45 H 7.970156 6.712379 7.409556 9.223222 11.207136 46 H 5.513633 4.974362 4.242914 5.854040 9.416268 47 H 9.700418 8.515557 8.757519 10.637812 13.290358 48 H 7.821837 7.237590 6.324782 7.910424 11.839953 41 42 43 44 45 41 H 0.000000 42 H 5.989789 0.000000 43 H 10.432954 7.587131 0.000000 44 H 5.409286 4.166864 9.274825 0.000000 45 H 11.589691 9.337781 2.281250 10.236681 0.000000 46 H 8.334648 7.935732 4.777581 7.401064 4.298872 47 H 13.105047 11.246537 4.716189 11.429253 2.459456 48 H 10.351873 10.136357 6.332087 8.995969 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1766308356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1223719477 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3183 2893. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001229 -0.000001740 -0.000001467 2 9 0.000000835 -0.000001197 0.000001013 3 9 -0.000000678 0.000000882 0.000002692 4 8 -0.000000589 0.000000781 0.000000516 5 7 0.000000380 -0.000000630 0.000002372 6 7 0.000000213 -0.000000141 -0.000001384 7 7 -0.000000163 0.000000197 0.000002623 8 7 0.000000326 -0.000000394 0.000003987 9 7 -0.000000801 0.000001245 -0.000003398 10 6 0.000000021 -0.000000002 0.000000629 11 6 0.000000153 -0.000000166 -0.000000555 12 6 0.000000496 -0.000000707 0.000001165 13 6 -0.000000177 0.000000280 0.000001114 14 6 -0.000000363 0.000000531 -0.000001277 15 6 0.000000424 -0.000000633 -0.000001072 16 6 0.000000221 -0.000000387 0.000001427 17 6 -0.000000851 0.000001113 0.000001463 18 6 0.000000478 -0.000000710 -0.000001874 19 6 0.000000095 -0.000000171 0.000001863 20 6 -0.000001002 0.000001324 0.000002021 21 6 0.000000625 -0.000000890 0.000003123 22 6 0.000001188 -0.000001554 -0.000001915 23 6 -0.000000497 0.000000707 0.000002128 24 6 0.000000261 -0.000000298 -0.000002191 25 6 -0.000000337 0.000000202 0.000003799 26 6 0.000000590 -0.000000778 -0.000002808 27 6 -0.000000411 0.000000588 -0.000001891 28 6 0.000000308 -0.000000403 -0.000003062 29 6 -0.000000686 0.000000975 -0.000002215 30 6 -0.000000311 0.000000499 -0.000002818 31 6 -0.000000553 0.000000900 -0.000003158 32 1 0.000000530 -0.000000734 -0.000000579 33 1 0.000000555 -0.000000802 0.000000883 34 1 0.000000932 -0.000001371 0.000001120 35 1 -0.000000736 0.000001072 -0.000001315 36 1 -0.000000592 0.000000839 -0.000000896 37 1 -0.000000221 0.000000355 -0.000002077 38 1 -0.000000592 0.000000811 0.000001304 39 1 -0.000001155 0.000001608 0.000001345 40 1 0.000000449 -0.000000681 0.000001997 41 1 -0.000001459 0.000001996 0.000002291 42 1 0.000001004 -0.000001531 0.000003129 43 1 0.000001548 -0.000002099 -0.000002225 44 1 -0.000000562 0.000000699 0.000004232 45 1 0.000001058 -0.000001442 -0.000003049 46 1 -0.000000638 0.000000941 -0.000001428 47 1 0.000000590 -0.000000741 -0.000003591 48 1 -0.000001136 0.000001657 -0.000001993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004232 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000023 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 108 DE= -1.18D-11 DEPred=-3.72D-12 R= 3.18D+00 Trust test= 3.18D+00 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00127 0.00243 0.00336 0.00373 0.00635 Eigenvalues --- 0.00668 0.01015 0.01255 0.01484 0.01541 Eigenvalues --- 0.01824 0.01913 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02130 0.02161 0.02172 0.02177 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02231 Eigenvalues --- 0.02245 0.02256 0.02269 0.02284 0.02441 Eigenvalues --- 0.02484 0.02512 0.02764 0.03289 0.04057 Eigenvalues --- 0.04906 0.05145 0.05447 0.05619 0.05667 Eigenvalues --- 0.05682 0.05977 0.06291 0.06701 0.06967 Eigenvalues --- 0.07859 0.08147 0.08875 0.09240 0.12560 Eigenvalues --- 0.14216 0.14940 0.15662 0.15958 0.15996 Eigenvalues --- 0.16000 0.16003 0.16007 0.16013 0.16031 Eigenvalues --- 0.16066 0.16096 0.16194 0.16338 0.17279 Eigenvalues --- 0.17976 0.20379 0.21119 0.21958 0.22132 Eigenvalues --- 0.22584 0.22840 0.23150 0.23892 0.24236 Eigenvalues --- 0.24566 0.24768 0.24985 0.25010 0.25275 Eigenvalues --- 0.25497 0.25830 0.26197 0.26598 0.27695 Eigenvalues --- 0.28219 0.28761 0.31001 0.32114 0.32548 Eigenvalues --- 0.33231 0.33676 0.34309 0.34453 0.34455 Eigenvalues --- 0.34570 0.34731 0.34890 0.35246 0.35342 Eigenvalues --- 0.35371 0.35398 0.35468 0.35550 0.35577 Eigenvalues --- 0.35742 0.35938 0.35991 0.36246 0.36534 Eigenvalues --- 0.37817 0.41121 0.42235 0.42336 0.42808 Eigenvalues --- 0.43580 0.44700 0.45119 0.45818 0.45934 Eigenvalues --- 0.46575 0.46721 0.47109 0.47451 0.47812 Eigenvalues --- 0.49093 0.49392 0.49693 0.50228 0.52482 Eigenvalues --- 0.53492 0.53936 0.55603 0.56739 0.61442 Eigenvalues --- 0.63397 0.67116 1.26106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.14491899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26782146D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 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0.00000 0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00001 0.00001 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13051 D88 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D89 -2.96782 0.00000 0.00000 0.00005 0.00005 -2.96777 D90 0.17581 0.00000 0.00000 0.00005 0.00005 0.17586 D91 0.18833 0.00000 0.00000 0.00005 0.00005 0.18838 D92 -2.95123 0.00000 0.00000 0.00005 0.00005 -2.95118 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02243 0.00000 0.00000 0.00001 0.00001 0.02244 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12119 0.00000 0.00000 0.00001 0.00001 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.062185D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632914 2.627161 2 9 0 -3.562644 -1.018309 1.751369 3 9 0 -6.953615 -0.906256 -1.480891 4 8 0 -0.769908 0.275710 -1.203489 5 7 0 -2.138941 1.986192 0.764079 6 7 0 1.556364 -1.068368 0.257617 7 7 0 -1.855382 2.696717 -0.349254 8 7 0 -3.726552 3.486159 0.631552 9 7 0 8.613722 0.927761 -1.745961 10 6 0 -1.497855 -0.216110 -0.101699 11 6 0 -0.873060 -1.582478 0.305146 12 6 0 -1.381969 0.793745 1.068180 13 6 0 -2.971752 -0.418650 -0.466330 14 6 0 -0.802271 -2.536188 -0.888775 15 6 0 0.489348 -1.405873 0.914314 16 6 0 -3.934342 -0.803533 0.467699 17 6 0 -3.417781 -0.208110 -1.772175 18 6 0 2.655957 -0.964149 1.077937 19 6 0 -5.274488 -0.974053 0.158760 20 6 0 -4.752331 -0.368040 -2.134224 21 6 0 -3.261082 2.458889 1.325340 22 6 0 2.411909 -1.233578 2.402324 23 6 0 -5.660339 -0.748621 -1.156074 24 6 0 3.943101 -0.572113 0.491570 25 6 0 -2.836260 3.584668 -0.383313 26 6 0 5.139615 -0.645038 1.221755 27 6 0 3.982977 -0.109291 -0.832950 28 6 0 6.342532 -0.258825 0.652482 29 6 0 5.180510 0.278081 -1.414074 30 6 0 6.367936 0.206272 -0.671331 31 6 0 7.605671 0.603742 -1.263614 32 1 0 -1.531020 -2.008844 1.069246 33 1 0 -0.331479 1.063784 1.198738 34 1 0 -1.765595 0.383494 2.000915 35 1 0 -0.133808 -2.135200 -1.652081 36 1 0 -1.794021 -2.674817 -1.327279 37 1 0 -0.424453 -3.511206 -0.570289 38 1 0 -0.985479 1.225354 -1.277952 39 1 0 -2.686375 0.083323 -2.517772 40 1 0 -5.988713 -1.269661 0.918525 41 1 0 -5.088771 -0.202650 -3.151979 42 1 0 -3.687194 2.036021 2.224046 43 1 0 3.095208 -1.209218 3.239883 44 1 0 -2.900720 4.328103 -1.165729 45 1 0 5.137244 -1.017436 2.241144 46 1 0 3.057530 -0.055968 -1.396255 47 1 0 7.264159 -0.319572 1.222249 48 1 0 5.204172 0.637877 -2.437766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545654 4.266737 6.301764 0.000000 5 N 4.998351 3.468241 6.048738 2.944710 0.000000 6 N 2.562172 5.332733 8.687258 3.058255 4.821008 7 N 5.869803 4.596605 6.344604 2.787336 1.350837 8 N 7.094576 4.644468 5.845482 4.734564 2.188144 9 N 9.345231 12.817269 15.677240 9.421887 11.092354 10 C 3.815786 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395721 3.814246 12 C 3.593745 2.916441 6.358538 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952739 4.110228 6.391112 2.829641 4.997052 15 C 1.749183 4.155659 7.834815 2.983042 4.293783 16 C 5.235003 1.353551 3.594936 3.737817 3.330746 17 C 6.233252 3.618393 3.615851 2.751129 3.589286 18 C 2.536736 6.255193 9.944588 4.298687 5.638622 19 C 6.554718 2.338541 2.347876 4.869175 4.354436 20 C 7.394373 4.115342 2.358425 4.140094 4.557672 21 C 5.884002 3.516155 5.730091 4.167396 1.340768 22 C 1.712529 6.013765 10.143942 5.040219 5.810422 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623804 11.078840 5.079812 6.603818 25 C 7.016582 5.125612 6.190774 3.986439 2.087555 26 C 4.702765 8.726347 12.394303 6.453840 7.753077 27 C 4.966843 8.027541 10.984718 4.782828 6.664790 28 C 6.077139 9.994842 13.481765 7.370018 8.774277 29 C 6.285550 9.388471 12.191969 5.954144 7.825365 30 C 6.759511 10.294925 13.392417 7.157991 8.808829 31 C 8.184058 11.681286 14.638994 8.382217 10.048889 32 H 2.797432 2.360921 6.092900 3.311163 4.052531 33 H 3.241591 3.883418 7.410409 2.565925 2.075255 34 H 3.293327 2.292751 6.379811 3.357263 2.058590 35 H 4.400726 4.958612 6.931765 2.533446 5.181144 36 H 4.822403 3.917923 5.456447 3.125658 5.120326 37 H 3.893451 4.631724 7.088365 3.854999 5.911124 38 H 5.145164 4.566464 6.340631 0.976647 2.465610 39 H 6.426973 4.495221 4.501526 2.331780 3.832902 40 H 6.972900 2.577328 2.611570 5.841835 5.044321 41 H 8.347080 5.199730 2.601008 4.762144 5.369175 42 H 5.780785 3.093197 5.749179 4.832933 2.128633 43 H 2.449400 6.824889 11.106590 6.073524 6.613362 44 H 7.958271 6.126315 6.627504 4.578610 3.128740 45 H 4.435313 8.713663 12.651276 6.959323 8.009143 46 H 4.893346 7.393263 10.047546 3.846616 5.986716 47 H 6.780769 10.862222 14.484346 8.413371 9.692510 48 H 7.109452 9.856412 12.292752 6.110993 8.123488 6 7 8 9 10 6 N 0.000000 7 N 5.117047 0.000000 8 N 6.985181 2.255322 0.000000 9 N 7.602970 10.708974 12.824988 0.000000 10 C 3.191192 2.945109 4.383097 10.308056 0.000000 11 C 2.483680 4.438998 5.825808 10.025336 1.556551 12 C 3.571874 2.419616 3.596777 10.385143 1.549792 13 C 4.631422 3.311419 4.125845 11.733435 1.531781 14 C 3.005307 5.365018 6.865237 10.069490 2.546780 15 C 1.297568 4.891381 6.464189 8.861623 2.529189 16 C 5.501102 4.152257 4.297846 12.858910 2.570165 17 C 5.440792 3.592188 4.418242 12.085030 2.544930 18 C 1.375824 5.982557 7.793646 6.859204 4.382380 19 C 6.832218 5.042114 4.744800 14.146633 3.860735 20 C 6.783141 4.579429 4.853513 13.434330 3.840033 21 C 6.065424 2.199277 1.324118 12.360753 3.507283 22 C 2.314956 6.420917 7.943063 7.768020 4.753065 23 C 7.360813 5.196057 4.986832 14.384263 4.326840 24 C 2.448983 6.709295 8.678292 5.391741 5.484771 25 C 6.430917 1.323533 1.353615 11.832922 4.039375 26 C 3.734763 7.909827 9.799185 4.832231 6.781704 27 C 2.828006 6.495697 8.631851 4.832480 5.530430 28 C 4.870183 8.771801 10.742988 3.509818 7.876692 29 C 4.212114 7.515811 9.685664 3.509869 6.824009 30 C 5.063484 8.598198 10.693636 2.592090 7.897693 31 C 6.457880 9.732837 11.845643 1.163535 9.213924 32 H 3.327939 4.925409 5.933548 10.929997 2.141520 33 H 2.999289 2.717540 4.209052 9.418406 2.165571 34 H 4.022736 3.298842 3.917529 11.048327 2.202771 35 H 2.764373 5.292314 7.051415 9.268756 2.819080 36 H 4.039511 5.460189 6.747541 11.021568 2.763150 37 H 3.252157 6.374537 7.830159 10.137813 3.497059 38 H 3.752346 1.945281 4.033723 9.615209 1.929745 39 H 5.199040 3.496119 4.751789 11.357858 2.709178 40 H 7.576643 5.867184 5.274234 15.005308 4.724261 41 H 7.518819 5.168791 5.456927 13.820746 4.711589 42 H 6.403045 3.227062 2.154179 12.973116 3.908247 43 H 3.358837 7.255795 8.682532 7.738172 5.766165 44 H 7.142368 2.102567 2.149672 12.020040 4.873404 45 H 4.093858 8.330781 10.071744 5.636195 7.082060 46 H 2.452294 5.728018 7.917224 5.653431 4.738465 47 H 5.836963 9.733121 11.645954 3.491050 8.862078 48 H 4.845912 7.644475 9.863632 3.491082 7.148682 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827791 4.486793 17 C 3.560864 3.635362 1.395886 3.611265 4.890554 18 C 3.665174 4.403991 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851630 5.829163 20 C 4.740689 4.792127 2.440265 4.674932 6.151901 21 C 4.803758 2.523866 3.402062 5.991565 5.401024 22 C 3.912916 4.503720 6.154437 4.781117 2.437232 23 C 5.074300 5.062671 2.795197 5.183404 6.522050 24 C 4.924530 5.527606 6.982573 5.318035 3.578027 25 C 5.570236 3.465695 4.006470 6.469736 6.135878 26 C 6.153960 6.680175 8.288254 6.583069 4.722115 27 C 5.200638 5.763022 6.971254 5.365776 4.115762 28 C 7.344213 7.806960 9.382600 7.655721 5.970262 29 C 6.562248 7.035171 8.236688 6.632474 5.501280 30 C 7.522310 7.964425 9.362816 7.679859 6.298498 31 C 8.895473 9.287144 10.656587 8.982937 7.708695 32 H 1.094783 2.806550 2.638640 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187977 2.617987 34 H 2.745414 1.088793 2.861040 4.219342 3.076899 35 H 2.163962 4.187654 3.522283 1.090995 2.739823 36 H 2.169374 4.235437 2.686740 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786057 3.728874 39 H 3.745914 3.881395 2.131157 3.614598 4.907356 40 H 5.161783 5.049963 3.426966 5.636454 6.479495 41 H 5.623865 5.704641 3.426534 5.379738 7.006990 42 H 4.969413 2.862401 3.711522 6.238392 5.568262 43 H 4.949662 5.364072 7.153253 5.830695 3.498206 44 H 6.419489 4.448443 4.798528 7.183223 6.978368 45 H 6.339646 6.867049 8.569993 6.883374 4.849154 46 H 4.546926 5.148263 6.111346 4.615961 3.708980 47 H 8.285550 8.718873 10.374729 8.627694 6.868256 48 H 7.027537 7.462788 8.476352 6.967885 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620440 6.751668 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439801 4.090481 6.840303 4.147264 4.709983 22 C 6.648505 7.243156 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880878 7.709710 1.467739 9.232349 9.085537 25 C 4.602859 4.080719 7.279522 5.198146 4.728733 26 C 9.106614 9.076538 2.508201 10.473383 10.449398 27 C 8.053422 7.460773 2.478558 9.350506 8.835490 28 C 10.292958 10.057099 3.777476 11.649483 11.440002 29 C 9.369711 8.619467 3.758539 10.646531 9.979851 30 C 10.414126 9.856157 4.267154 11.731507 11.230772 31 C 11.753713 11.065000 5.695683 13.054159 12.426687 32 H 2.755102 3.856965 4.315350 3.989151 4.830248 33 H 4.123337 4.468701 3.612738 5.446803 5.718626 34 H 2.909166 4.161240 4.713614 4.189128 5.156042 35 H 4.550918 3.809537 4.075187 5.572611 4.968508 36 H 3.362234 2.986498 5.339827 4.149043 3.837184 37 H 4.552826 4.616815 4.323549 5.521910 5.572783 38 H 3.982395 2.866211 4.858414 5.029625 4.178670 39 H 3.355141 1.084345 6.524326 3.870426 2.149190 40 H 2.154289 3.869942 8.651536 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347971 4.591131 7.109863 3.980635 5.090044 43 H 7.567309 8.279007 2.219687 8.921907 9.548428 44 H 5.483626 4.605687 7.994913 5.958347 5.140059 45 H 9.245785 9.484207 2.740926 10.618021 10.833710 46 H 7.274576 6.487998 2.666023 8.525460 7.850855 47 H 11.234322 11.094270 4.655301 12.600675 12.476550 48 H 9.697001 8.688888 4.628180 10.915245 10.011791 21 22 23 24 25 21 C 0.000000 22 C 6.853980 0.000000 23 C 4.711896 8.835076 0.000000 24 C 7.860178 2.536349 9.745355 0.000000 25 C 2.089820 7.649742 5.229719 8.000250 0.000000 26 C 8.956383 3.029934 11.059105 1.403614 9.169582 27 C 7.983117 3.768192 9.669886 1.403619 7.768494 28 C 10.003405 4.411562 12.148238 2.425141 10.004776 29 C 9.138971 4.951278 10.892414 2.426002 8.732960 30 C 10.088556 5.212549 12.075852 2.799651 9.808861 31 C 11.323894 6.617402 13.335197 4.228206 10.894714 32 H 4.797847 4.233772 4.857106 5.688929 5.924606 33 H 3.247294 3.775271 6.101368 4.631229 3.889945 34 H 2.645779 4.497510 5.139775 5.981682 4.132600 35 H 6.304802 4.871530 5.719368 4.864121 6.452124 36 H 5.961845 5.803185 4.322957 6.375276 6.415487 37 H 6.876184 4.697762 5.948909 5.370414 7.496880 38 H 3.671118 5.579698 5.075997 5.536515 3.129238 39 H 4.554461 7.206530 3.375028 7.309972 4.103388 40 H 4.637624 8.530734 2.164087 9.965430 5.932727 41 H 5.520021 9.390064 2.146722 9.746111 5.204142 42 H 1.080769 6.922509 4.803409 8.247742 3.149717 43 H 7.584386 1.081201 9.807966 2.945852 8.443412 44 H 3.135163 8.478640 5.778297 8.578849 1.081215 45 H 9.135394 2.738639 11.322595 2.164555 9.573082 46 H 7.325056 4.028994 8.748640 2.148144 7.001218 47 H 10.886284 5.076644 13.148504 3.409853 10.947118 48 H 9.441270 5.892839 11.027362 3.411068 8.806413 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810330 6.134396 8.076452 7.512758 8.386290 33 H 5.731795 4.911048 6.825695 6.150295 7.008184 34 H 7.024735 6.428041 8.244548 7.740907 8.563098 35 H 6.187771 4.660816 7.125642 5.841451 6.979759 36 H 7.661128 6.340346 8.715501 7.574379 8.680350 37 H 6.510392 5.573820 7.606921 6.818085 7.743798 38 H 6.874858 5.163803 7.721988 6.239813 7.448438 39 H 8.704061 6.881568 9.575423 7.946317 9.241483 40 H 11.149968 10.190620 12.375467 11.514689 12.545629 41 H 11.133065 9.363933 12.047895 10.426387 11.729321 42 H 9.279290 8.531068 10.408244 9.744868 10.622469 43 H 2.927582 4.311141 4.259460 5.312236 5.292631 44 H 9.750856 8.196737 10.477763 9.042711 10.155881 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323051 3.301016 0.000000 34 H 9.926041 2.578045 1.778475 0.000000 35 H 8.219018 3.061664 4.289492 4.727677 0.000000 36 H 9.955260 2.501204 4.743092 4.520061 1.775665 37 H 9.049663 2.483879 4.905979 4.855764 1.774301 38 H 8.613621 4.033235 2.566673 3.473943 3.486924 39 H 10.381231 4.310302 4.507691 4.621306 3.490969 40 H 13.895275 4.521077 6.125992 4.662533 6.452681 41 H 12.859435 5.808500 6.569963 6.159496 5.525948 42 H 11.905629 4.726900 3.641061 2.544244 6.711930 43 H 6.626657 5.172336 4.590751 5.263001 5.934248 44 H 11.147408 6.857703 4.779904 5.184215 7.047455 45 H 4.583086 6.842659 5.943486 7.047660 6.647601 46 H 4.597651 5.563022 4.412846 5.915778 3.817499 47 H 2.673696 8.957245 7.720618 9.090495 8.141757 48 H 2.673387 8.041584 6.636941 8.267058 6.066407 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133832 4.672218 2.394668 0.000000 40 H 4.961204 6.180783 6.006827 4.954205 0.000000 41 H 4.505166 6.274355 4.731615 2.501101 4.303187 42 H 6.195806 7.016090 4.496714 5.224893 4.234254 43 H 6.849198 5.674908 6.556674 8.261232 9.376032 44 H 7.091669 8.242646 3.647985 4.460058 6.724193 45 H 7.970131 6.712341 7.409580 9.223230 11.207135 46 H 5.513680 4.974445 4.242841 5.854028 9.416251 47 H 9.700407 8.515544 8.757530 10.637820 13.290355 48 H 7.821881 7.237665 6.324719 7.910414 11.839935 41 42 43 44 45 41 H 0.000000 42 H 5.989801 0.000000 43 H 10.432957 7.587126 0.000000 44 H 5.409296 4.166864 9.274831 0.000000 45 H 11.589696 9.337805 2.281265 10.236720 0.000000 46 H 8.334645 7.935635 4.777570 7.400943 4.298872 47 H 13.105054 11.246536 4.716192 11.429265 2.459457 48 H 10.351872 10.136256 6.332075 8.995839 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1771193203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228604495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1852. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3336 2812. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1852. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3409 472. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001326 -0.000001731 -0.000001237 2 9 0.000000846 -0.000001204 0.000001035 3 9 -0.000000673 0.000000884 0.000002669 4 8 -0.000000512 0.000000749 0.000000665 5 7 0.000000113 -0.000000517 0.000002629 6 7 0.000000114 -0.000000167 -0.000001464 7 7 0.000000035 0.000000158 0.000002563 8 7 0.000000252 -0.000000764 0.000004284 9 7 -0.000000855 0.000001195 -0.000003362 10 6 -0.000000130 0.000000098 0.000000437 11 6 0.000000071 -0.000000339 -0.000000636 12 6 0.000000494 -0.000000769 0.000001199 13 6 -0.000000341 0.000000187 0.000001289 14 6 -0.000000392 0.000000604 -0.000001266 15 6 0.000000540 -0.000000561 -0.000001239 16 6 0.000000263 -0.000000301 0.000001048 17 6 -0.000000695 0.000001101 0.000001628 18 6 0.000000462 -0.000000701 -0.000001867 19 6 0.000000253 -0.000000183 0.000001977 20 6 -0.000000897 0.000001386 0.000001921 21 6 0.000000552 -0.000000776 0.000003041 22 6 0.000001083 -0.000001587 -0.000001877 23 6 -0.000000671 0.000000626 0.000002289 24 6 0.000000271 -0.000000285 -0.000002155 25 6 -0.000000274 0.000000369 0.000003653 26 6 0.000000581 -0.000000760 -0.000002720 27 6 -0.000000366 0.000000558 -0.000001991 28 6 0.000000345 -0.000000382 -0.000003030 29 6 -0.000000718 0.000000972 -0.000002297 30 6 -0.000000391 0.000000462 -0.000002779 31 6 -0.000000425 0.000000967 -0.000003231 32 1 0.000000559 -0.000000728 -0.000000593 33 1 0.000000586 -0.000000814 0.000000877 34 1 0.000000989 -0.000001298 0.000001101 35 1 -0.000000741 0.000001057 -0.000001319 36 1 -0.000000548 0.000000845 -0.000000866 37 1 -0.000000219 0.000000363 -0.000002073 38 1 -0.000000615 0.000000803 0.000001274 39 1 -0.000001209 0.000001616 0.000001317 40 1 0.000000432 -0.000000685 0.000001973 41 1 -0.000001487 0.000002009 0.000002233 42 1 0.000001126 -0.000001481 0.000002963 43 1 0.000001513 -0.000002131 -0.000002201 44 1 -0.000000566 0.000000725 0.000004211 45 1 0.000001085 -0.000001381 -0.000003074 46 1 -0.000000638 0.000000914 -0.000001433 47 1 0.000000599 -0.000000721 -0.000003566 48 1 -0.000001129 0.000001619 -0.000001998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004284 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000056 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 109 DE= -3.23D-11 DEPred=-1.06D-11 R= 3.04D+00 Trust test= 3.04D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00078 0.00227 0.00359 0.00405 0.00641 Eigenvalues --- 0.00668 0.01025 0.01260 0.01480 0.01542 Eigenvalues --- 0.01822 0.01909 0.01919 0.02051 0.02064 Eigenvalues --- 0.02124 0.02130 0.02162 0.02172 0.02179 Eigenvalues --- 0.02184 0.02197 0.02202 0.02222 0.02233 Eigenvalues --- 0.02245 0.02256 0.02270 0.02284 0.02449 Eigenvalues --- 0.02491 0.02513 0.02766 0.03279 0.04081 Eigenvalues --- 0.04913 0.05207 0.05463 0.05623 0.05669 Eigenvalues --- 0.05683 0.05968 0.06276 0.06709 0.06947 Eigenvalues --- 0.07860 0.08071 0.08882 0.09225 0.12641 Eigenvalues --- 0.14489 0.14916 0.15686 0.15973 0.16000 Eigenvalues --- 0.16000 0.16005 0.16006 0.16016 0.16033 Eigenvalues --- 0.16078 0.16104 0.16189 0.16336 0.17296 Eigenvalues --- 0.17980 0.20378 0.21054 0.21954 0.22175 Eigenvalues --- 0.22579 0.22823 0.23250 0.23964 0.24280 Eigenvalues --- 0.24645 0.24770 0.24991 0.25009 0.25329 Eigenvalues --- 0.25474 0.25833 0.26225 0.26675 0.27714 Eigenvalues --- 0.28220 0.28749 0.31019 0.32220 0.32555 Eigenvalues --- 0.33279 0.33725 0.34325 0.34453 0.34473 Eigenvalues --- 0.34558 0.34768 0.34899 0.35318 0.35342 Eigenvalues --- 0.35374 0.35419 0.35476 0.35551 0.35648 Eigenvalues --- 0.35753 0.35936 0.35995 0.36299 0.36537 Eigenvalues --- 0.38112 0.41293 0.42336 0.42501 0.42752 Eigenvalues --- 0.43582 0.44538 0.45224 0.45958 0.46278 Eigenvalues --- 0.46589 0.47126 0.47279 0.47489 0.47837 Eigenvalues --- 0.49324 0.49691 0.49825 0.50424 0.52461 Eigenvalues --- 0.53841 0.54149 0.56006 0.57549 0.61914 Eigenvalues --- 0.63524 0.67676 1.26396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-5.87616326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.31543 0.68457 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 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-0.00000 3.13993 D97 3.13902 0.00000 0.00000 -0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 -0.00000 0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 -0.00000 0.00000 3.13916 D101 -3.13173 -0.00000 -0.00000 0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 -0.00000 -0.00000 -0.00000 0.02244 D103 0.00784 0.00000 -0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 -0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 -0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 -0.00000 0.00000 -0.00452 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 -0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00274 0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 -0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.831115D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632902 2.627160 2 9 0 -3.562646 -1.018320 1.751363 3 9 0 -6.953610 -0.906259 -1.480906 4 8 0 -0.769908 0.275727 -1.203479 5 7 0 -2.138952 1.986190 0.764096 6 7 0 1.556368 -1.068365 0.257615 7 7 0 -1.855393 2.696725 -0.349230 8 7 0 -3.726574 3.486147 0.631572 9 7 0 8.613733 0.927726 -1.745974 10 6 0 -1.497856 -0.216103 -0.101696 11 6 0 -0.873057 -1.582471 0.305142 12 6 0 -1.381976 0.793745 1.068191 13 6 0 -2.971751 -0.418645 -0.466331 14 6 0 -0.802265 -2.536175 -0.888784 15 6 0 0.489351 -1.405866 0.914312 16 6 0 -3.934342 -0.803538 0.467692 17 6 0 -3.417777 -0.208098 -1.772175 18 6 0 2.655960 -0.964143 1.077935 19 6 0 -5.274486 -0.974060 0.158749 20 6 0 -4.752327 -0.368031 -2.134229 21 6 0 -3.261100 2.458876 1.325355 22 6 0 2.411910 -1.233568 2.402323 23 6 0 -5.660335 -0.748621 -1.156084 24 6 0 3.943105 -0.572113 0.491568 25 6 0 -2.836278 3.584669 -0.383288 26 6 0 5.139613 -0.644998 1.221767 27 6 0 3.982990 -0.109338 -0.832968 28 6 0 6.342531 -0.258794 0.652492 29 6 0 5.180524 0.278024 -1.414095 30 6 0 6.367944 0.206254 -0.671338 31 6 0 7.605681 0.603715 -1.263624 32 1 0 -1.531016 -2.008844 1.069239 33 1 0 -0.331487 1.063788 1.198751 34 1 0 -1.765601 0.383487 2.000923 35 1 0 -0.133805 -2.135180 -1.652089 36 1 0 -1.794015 -2.674804 -1.327289 37 1 0 -0.424444 -3.511193 -0.570304 38 1 0 -0.985482 1.225371 -1.277937 39 1 0 -2.686371 0.083343 -2.517769 40 1 0 -5.988713 -1.269676 0.918511 41 1 0 -5.088764 -0.202635 -3.151984 42 1 0 -3.687213 2.035998 2.224056 43 1 0 3.095207 -1.209209 3.239883 44 1 0 -2.900739 4.328109 -1.165700 45 1 0 5.137237 -1.017356 2.241171 46 1 0 3.057547 -0.056045 -1.396284 47 1 0 7.264154 -0.319509 1.222269 48 1 0 5.204192 0.637783 -2.437800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545647 4.266736 6.301764 0.000000 5 N 4.998342 3.468239 6.048738 2.944710 0.000000 6 N 2.562172 5.332738 8.687258 3.058257 4.821019 7 N 5.869793 4.596604 6.344604 2.787337 1.350837 8 N 7.094566 4.644462 5.845473 4.734562 2.188144 9 N 9.345232 12.817280 15.677242 9.421895 11.092386 10 C 3.815781 2.888034 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373410 2.395721 3.814247 12 C 3.593736 2.916441 6.358539 2.409037 1.444788 13 C 4.998380 2.372116 4.137913 2.423563 2.826790 14 C 3.952744 4.110226 6.391109 2.829642 4.997052 15 C 1.749184 4.155662 7.834816 2.983040 4.293785 16 C 5.235002 1.353551 3.594936 3.737816 3.330745 17 C 6.233250 3.618393 3.615851 2.751130 3.589285 18 C 2.536737 6.255198 9.944589 4.298686 5.638630 19 C 6.554719 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557671 21 C 5.883993 3.516149 5.730084 4.167395 1.340768 22 C 1.712529 6.013767 10.143942 5.040213 5.810420 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623811 11.078841 5.079814 6.603833 25 C 7.016572 5.125608 6.190769 3.986439 2.087555 26 C 4.702764 8.726348 12.394303 6.453835 7.753072 27 C 4.966845 8.027555 10.984722 4.782843 6.664835 28 C 6.077139 9.994846 13.481764 7.370016 8.774279 29 C 6.285552 9.388485 12.191972 5.954158 7.825412 30 C 6.759512 10.294934 13.392419 7.157997 8.808855 31 C 8.184060 11.681296 14.638995 8.382224 10.048918 32 H 2.797433 2.360921 6.092902 3.311163 4.052530 33 H 3.241581 3.883419 7.410409 2.565924 2.075255 34 H 3.293318 2.292752 6.379813 3.357263 2.058590 35 H 4.400730 4.958610 6.931760 2.533447 5.181144 36 H 4.822407 3.917919 5.456443 3.125661 5.120326 37 H 3.893458 4.631723 7.088362 3.855000 5.911124 38 H 5.145156 4.566463 6.340631 0.976646 2.465612 39 H 6.426970 4.495221 4.501525 2.331781 3.832902 40 H 6.972901 2.577328 2.611570 5.841835 5.044320 41 H 8.347079 5.199730 2.601008 4.762145 5.369174 42 H 5.780777 3.093189 5.749171 4.832931 2.128633 43 H 2.449399 6.824891 11.106591 6.073518 6.613360 44 H 7.958261 6.126311 6.627498 4.578610 3.128740 45 H 4.435313 8.713660 12.651275 6.959313 8.009118 46 H 4.893348 7.393282 10.047552 3.846643 5.986784 47 H 6.780769 10.862222 14.484344 8.413365 9.692501 48 H 7.109454 9.856430 12.292756 6.111015 8.123553 6 7 8 9 10 6 N 0.000000 7 N 5.117057 0.000000 8 N 6.985191 2.255322 0.000000 9 N 7.602970 10.709008 12.825031 0.000000 10 C 3.191196 2.945110 4.383095 10.308065 0.000000 11 C 2.483680 4.438999 5.825805 10.025335 1.556552 12 C 3.571884 2.419616 3.596777 10.385166 1.549792 13 C 4.631425 3.311419 4.125839 11.733441 1.531781 14 C 3.005303 5.365020 6.865232 10.069479 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501105 4.152256 4.297839 12.858918 2.570165 17 C 5.440793 3.592188 4.418235 12.085033 2.544930 18 C 1.375824 5.982563 7.793655 6.859205 4.382382 19 C 6.832220 5.042113 4.744791 14.146639 3.860735 20 C 6.783141 4.579429 4.853504 13.434332 3.840033 21 C 6.065434 2.199277 1.324117 12.360790 3.507280 22 C 2.314956 6.420913 7.943063 7.768022 4.753063 23 C 7.360814 5.196057 4.986822 14.384267 4.326840 24 C 2.448983 6.709309 8.678310 5.391741 5.484775 25 C 6.430927 1.323533 1.353615 11.832963 4.039373 26 C 3.734766 7.909820 9.799181 4.832231 6.781703 27 C 2.828002 6.495745 8.631904 4.832480 5.530445 28 C 4.870184 8.771802 10.742993 3.509818 7.876693 29 C 4.212112 7.515862 9.685721 3.509869 6.824024 30 C 5.063484 8.598225 10.693669 2.592090 7.897701 31 C 6.457879 9.732869 11.845682 1.163535 9.213932 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999301 2.717539 4.209053 9.418433 2.165571 34 H 4.022745 3.298841 3.917529 11.048349 2.202771 35 H 2.764371 5.292316 7.051412 9.268744 2.819080 36 H 4.039508 5.460191 6.747535 11.021558 2.763150 37 H 3.252149 6.374538 7.830155 10.137793 3.497059 38 H 3.752351 1.945283 4.033723 9.615226 1.929745 39 H 5.199040 3.496120 4.751783 11.357860 2.709179 40 H 7.576645 5.867183 5.274225 15.005315 4.724260 41 H 7.518819 5.168792 5.456919 13.820746 4.711589 42 H 6.403054 3.227062 2.154179 12.973152 3.908244 43 H 3.358837 7.255791 8.682531 7.738177 5.766163 44 H 7.142378 2.102567 2.149672 12.020083 4.873403 45 H 4.093864 8.330753 10.071717 5.636194 7.082053 46 H 2.452287 5.728093 7.917299 5.653431 4.738488 47 H 5.836965 9.733109 11.645945 3.491050 8.862075 48 H 4.845908 7.644548 9.863711 3.491083 7.148702 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060893 0.000000 15 C 1.502808 2.892029 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827788 4.486794 17 C 3.560864 3.635362 1.395886 3.611263 4.890553 18 C 3.665174 4.403997 5.861183 4.277685 2.217225 19 C 4.445692 4.370796 2.449857 4.851627 5.829163 20 C 4.740689 4.792127 2.440265 4.674929 6.151901 21 C 4.803756 2.523866 3.402057 5.991561 5.401025 22 C 3.912916 4.503718 6.154436 4.781119 2.437232 23 C 5.074300 5.062672 2.795197 5.183400 6.522050 24 C 4.924530 5.527618 6.982576 5.318031 3.578027 25 C 5.570235 3.465695 4.006467 6.469734 6.135879 26 C 6.153963 6.680171 8.288253 6.583076 4.722117 27 C 5.200635 5.763057 6.971264 5.365754 4.115761 28 C 7.344215 7.806962 9.382600 7.655724 5.970264 29 C 6.562245 7.035206 8.236698 6.632453 5.501279 30 C 7.522310 7.964444 9.362822 7.679850 6.298498 31 C 8.895472 9.287166 10.656593 8.982927 7.708695 32 H 1.094783 2.806549 2.638641 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187979 2.617990 34 H 2.745415 1.088793 2.861042 4.219342 3.076901 35 H 2.163962 4.187655 3.522280 1.090995 2.739823 36 H 2.169374 4.235437 2.686738 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786057 3.728873 39 H 3.745914 3.881395 2.131158 3.614598 4.907355 40 H 5.161783 5.049964 3.426966 5.636450 6.479496 41 H 5.623865 5.704641 3.426534 5.379736 7.006989 42 H 4.969409 2.862400 3.711515 6.238386 5.568262 43 H 4.949662 5.364070 7.153251 5.830697 3.498206 44 H 6.419489 4.448443 4.798524 7.183222 6.978369 45 H 6.339652 6.867030 8.569989 6.883394 4.849159 46 H 4.546919 5.148315 6.111361 4.615924 3.708976 47 H 8.285553 8.718867 10.374727 8.627704 6.868258 48 H 7.027532 7.462835 8.476366 6.967854 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620443 6.751668 0.000000 19 C 1.385825 2.786133 7.983544 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090476 6.840312 4.147257 4.709977 22 C 6.648506 7.243154 1.373373 8.011345 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880882 7.709710 1.467739 9.232352 9.085538 25 C 4.602855 4.080715 7.279529 5.198142 4.728728 26 C 9.106614 9.076536 2.508201 10.473383 10.449396 27 C 8.053432 7.460778 2.478558 9.350514 8.835494 28 C 10.292960 10.057097 3.777477 11.649484 11.440001 29 C 9.369721 8.619473 3.758539 10.646539 9.979854 30 C 10.414133 9.856159 4.267155 11.731512 11.230773 31 C 11.753720 11.065003 5.695684 13.054165 12.426688 32 H 2.755103 3.856966 4.315350 3.989152 4.830250 33 H 4.123338 4.468701 3.612747 5.446804 5.718626 34 H 2.909168 4.161242 4.713620 4.189130 5.156044 35 H 4.550915 3.809533 4.075187 5.572606 4.968503 36 H 3.362230 2.986497 5.339826 4.149038 3.837181 37 H 4.552825 4.616814 4.323546 5.521908 5.572782 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651539 1.083857 3.414797 41 H 3.846535 2.167049 8.857362 3.404489 1.084607 42 H 3.347962 4.591125 7.109872 3.980626 5.090037 43 H 7.567309 8.279005 2.219688 8.921909 9.548426 44 H 5.483622 4.605684 7.994920 5.958342 5.140054 45 H 9.245782 9.484203 2.740927 10.618019 10.833707 46 H 7.274591 6.488008 2.666022 8.525472 7.850862 47 H 11.234321 11.094267 4.655302 12.600675 12.476547 48 H 9.697015 8.688897 4.628180 10.915256 10.011797 21 22 23 24 25 21 C 0.000000 22 C 6.853980 0.000000 23 C 4.711889 8.835076 0.000000 24 C 7.860196 2.536350 9.745357 0.000000 25 C 2.089819 7.649740 5.229714 8.000266 0.000000 26 C 8.956380 3.029933 11.059104 1.403614 9.169576 27 C 7.983165 3.768195 9.669891 1.403619 7.768547 28 C 10.003410 4.411562 12.148238 2.425141 10.004779 29 C 9.139021 4.951281 10.892419 2.426003 8.733016 30 C 10.088586 5.212551 12.075854 2.799651 9.808892 31 C 11.323929 6.617404 13.335200 4.228206 10.894751 32 H 4.797843 4.233773 4.857108 5.688928 5.924604 33 H 3.247296 3.775269 6.101368 4.631244 3.889945 34 H 2.645779 4.497509 5.139777 5.981694 4.132600 35 H 6.304799 4.871532 5.719362 4.864117 6.452123 36 H 5.961839 5.803186 4.322953 6.375272 6.415485 37 H 6.876181 4.697765 5.948907 5.370405 7.496878 38 H 3.671118 5.579693 5.075997 5.536521 3.129239 39 H 4.554457 7.206527 3.375028 7.309972 4.103385 40 H 4.637617 8.530736 2.164087 9.965435 5.932722 41 H 5.520015 9.390062 2.146722 9.746110 5.204137 42 H 1.080769 6.922510 4.803401 8.247759 3.149717 43 H 7.584386 1.081201 9.807966 2.945854 8.443409 44 H 3.135163 8.478637 5.778291 8.578865 1.081215 45 H 9.135369 2.738636 11.322593 2.164555 9.573054 46 H 7.325125 4.028998 8.748648 2.148144 7.001296 47 H 10.886277 5.076643 13.148502 3.409853 10.947107 48 H 9.441339 5.892842 11.027369 3.411068 8.806493 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810333 6.134393 8.076454 7.512755 8.386289 33 H 5.731790 4.911092 6.825698 6.150338 7.008208 34 H 7.024731 6.428073 8.244550 7.740938 8.563116 35 H 6.187780 4.660793 7.125647 5.841428 6.979750 36 H 7.661135 6.340327 8.715505 7.574359 8.680342 37 H 6.510401 5.573785 7.606924 6.818051 7.743782 38 H 6.874852 5.163831 7.721987 6.239842 7.448451 39 H 8.704058 6.881573 9.575421 7.946321 9.241484 40 H 11.149969 10.190629 12.375469 11.514698 12.545635 41 H 11.133063 9.363934 12.047893 10.426388 11.729320 42 H 9.279288 8.531112 10.408250 9.744915 10.622497 43 H 2.927579 4.311147 4.259459 5.312242 5.292635 44 H 9.750849 8.196791 10.477765 9.042771 10.155913 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323076 3.301016 0.000000 34 H 9.926062 2.578044 1.778475 0.000000 35 H 8.219008 3.061664 4.289494 4.727678 0.000000 36 H 9.955251 2.501203 4.743093 4.520060 1.775665 37 H 9.049645 2.483879 4.905981 4.855764 1.774301 38 H 8.613637 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310304 4.507691 4.621308 3.490965 40 H 13.895281 4.521078 6.125993 4.662535 6.452676 41 H 12.859434 5.808501 6.569963 6.159497 5.525943 42 H 11.905663 4.726895 3.641063 2.544243 6.711925 43 H 6.626661 5.172336 4.590748 5.262999 5.934250 44 H 11.147447 6.857701 4.779904 5.184215 7.047454 45 H 4.583085 6.842666 5.943462 7.047642 6.647622 46 H 4.597652 5.563016 4.412912 5.915824 3.817455 47 H 2.673696 8.957248 7.720610 9.090489 8.141768 48 H 2.673387 8.041579 6.636997 8.267100 6.066372 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983406 4.821882 0.000000 39 H 3.133834 4.672218 2.394668 0.000000 40 H 4.961199 6.180781 6.006826 4.954205 0.000000 41 H 4.505165 6.274354 4.731615 2.501101 4.303187 42 H 6.195797 7.016084 4.496713 5.224888 4.234245 43 H 6.849198 5.674910 6.556668 8.261228 9.376035 44 H 7.091667 8.242645 3.647985 4.460055 6.724189 45 H 7.970150 6.712370 7.409563 9.223225 11.207134 46 H 5.513648 4.974390 4.242890 5.854037 9.416262 47 H 9.700416 8.515556 8.757521 10.637815 13.290356 48 H 7.821852 7.237616 6.324761 7.910422 11.839947 41 42 43 44 45 41 H 0.000000 42 H 5.989794 0.000000 43 H 10.432955 7.587127 0.000000 44 H 5.409291 4.166864 9.274828 0.000000 45 H 11.589693 9.337782 2.281254 10.236690 0.000000 46 H 8.334649 7.935698 4.777578 7.401025 4.298872 47 H 13.105050 11.246530 4.716189 11.429252 2.459456 48 H 10.351875 10.136320 6.332084 8.995925 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1768660442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1226071614 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2820 2488. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3346 2941. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001232 -0.000001737 -0.000001424 2 9 0.000000843 -0.000001207 0.000001034 3 9 -0.000000653 0.000000885 0.000002697 4 8 -0.000000555 0.000000767 0.000000555 5 7 0.000000480 -0.000000559 0.000002223 6 7 0.000000164 -0.000000169 -0.000001355 7 7 -0.000000264 0.000000227 0.000002693 8 7 0.000000257 -0.000000351 0.000003969 9 7 -0.000000817 0.000001231 -0.000003394 10 6 0.000000002 0.000000051 0.000000614 11 6 0.000000210 -0.000000224 -0.000000590 12 6 0.000000504 -0.000000723 0.000001200 13 6 -0.000000136 0.000000273 0.000001117 14 6 -0.000000378 0.000000558 -0.000001253 15 6 0.000000409 -0.000000615 -0.000001123 16 6 0.000000217 -0.000000387 0.000001442 17 6 -0.000000877 0.000001117 0.000001405 18 6 0.000000582 -0.000000682 -0.000001848 19 6 0.000000035 -0.000000175 0.000001817 20 6 -0.000001007 0.000001325 0.000002043 21 6 0.000000573 -0.000000940 0.000003208 22 6 0.000001170 -0.000001552 -0.000001970 23 6 -0.000000491 0.000000700 0.000002141 24 6 0.000000214 -0.000000299 -0.000002199 25 6 -0.000000173 0.000000127 0.000003755 26 6 0.000000533 -0.000000768 -0.000002835 27 6 -0.000000383 0.000000559 -0.000001839 28 6 0.000000318 -0.000000412 -0.000003032 29 6 -0.000000750 0.000000983 -0.000002247 30 6 -0.000000339 0.000000485 -0.000002790 31 6 -0.000000487 0.000000928 -0.000003183 32 1 0.000000524 -0.000000734 -0.000000574 33 1 0.000000545 -0.000000812 0.000000880 34 1 0.000000934 -0.000001358 0.000001119 35 1 -0.000000736 0.000001074 -0.000001318 36 1 -0.000000593 0.000000837 -0.000000896 37 1 -0.000000220 0.000000356 -0.000002082 38 1 -0.000000609 0.000000813 0.000001302 39 1 -0.000001162 0.000001608 0.000001346 40 1 0.000000458 -0.000000681 0.000002005 41 1 -0.000001452 0.000001997 0.000002294 42 1 0.000000997 -0.000001542 0.000003155 43 1 0.000001538 -0.000002110 -0.000002216 44 1 -0.000000588 0.000000715 0.000004238 45 1 0.000001083 -0.000001446 -0.000003053 46 1 -0.000000627 0.000000953 -0.000001441 47 1 0.000000603 -0.000000750 -0.000003591 48 1 -0.000001126 0.000001666 -0.000001999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004238 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000028 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 110 DE= -1.55D-11 DEPred=-2.83D-11 R= 5.46D-01 Trust test= 5.46D-01 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00143 0.00264 0.00282 0.00401 0.00647 Eigenvalues --- 0.00671 0.01024 0.01208 0.01488 0.01541 Eigenvalues --- 0.01828 0.01908 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02130 0.02160 0.02172 0.02177 Eigenvalues --- 0.02184 0.02197 0.02202 0.02222 0.02232 Eigenvalues --- 0.02245 0.02256 0.02269 0.02282 0.02447 Eigenvalues --- 0.02481 0.02512 0.02759 0.03299 0.04057 Eigenvalues --- 0.04908 0.05154 0.05412 0.05620 0.05666 Eigenvalues --- 0.05683 0.05982 0.06280 0.06709 0.06985 Eigenvalues --- 0.07870 0.08057 0.08877 0.09220 0.12498 Eigenvalues --- 0.13965 0.14912 0.15619 0.15964 0.15994 Eigenvalues --- 0.16000 0.16004 0.16006 0.16015 0.16034 Eigenvalues --- 0.16078 0.16103 0.16175 0.16334 0.17285 Eigenvalues --- 0.17964 0.20370 0.21101 0.21935 0.22063 Eigenvalues --- 0.22523 0.22816 0.23116 0.23920 0.24248 Eigenvalues --- 0.24573 0.24779 0.24987 0.25013 0.25308 Eigenvalues --- 0.25488 0.25826 0.26275 0.26597 0.27649 Eigenvalues --- 0.28254 0.28750 0.30971 0.32140 0.32326 Eigenvalues --- 0.33260 0.33633 0.34311 0.34449 0.34455 Eigenvalues --- 0.34553 0.34699 0.34898 0.35224 0.35342 Eigenvalues --- 0.35370 0.35414 0.35478 0.35545 0.35584 Eigenvalues --- 0.35753 0.35935 0.35976 0.36262 0.36516 Eigenvalues --- 0.37914 0.41042 0.42194 0.42334 0.42599 Eigenvalues --- 0.43583 0.44566 0.45102 0.45884 0.46226 Eigenvalues --- 0.46581 0.46685 0.47169 0.47454 0.47815 Eigenvalues --- 0.48950 0.49577 0.49604 0.49936 0.52480 Eigenvalues --- 0.53593 0.53904 0.55555 0.56847 0.61832 Eigenvalues --- 0.63407 0.66987 1.26078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.33182251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67832 0.32168 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 -0.00000 0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 0.00000 -0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 0.00000 0.00000 -0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 -0.00000 0.00000 0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 -0.00000 0.00000 2.50222 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19876 0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 -0.00000 0.00000 2.63691 R25 2.63784 0.00000 -0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 -0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 -0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 -0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 -0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 -0.00000 -0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 -0.00000 0.00000 2.26708 A6 1.95537 0.00000 -0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 -0.00000 0.00000 -0.00000 1.93595 A12 1.92269 0.00000 -0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 -0.00000 -0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 -0.00000 0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 -0.00000 0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 0.00000 -0.00000 0.00000 0.00000 1.88252 A24 1.89988 0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 -0.00000 0.00000 0.00000 2.14230 A28 2.10622 0.00000 -0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 -0.00000 -0.00000 0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 -0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 -0.00000 -0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 -0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 -0.00000 0.00000 -0.00000 2.12105 A38 2.17841 0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 -0.00000 -0.00000 0.00000 -0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 0.00000 2.13214 A43 2.05811 -0.00000 -0.00000 0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 -0.00000 0.00000 2.09291 A45 2.00214 -0.00000 0.00000 -0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 0.00000 -0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 -0.00000 0.00000 2.04855 A49 2.11126 -0.00000 -0.00000 0.00000 0.00000 2.11126 A50 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 0.00000 -0.00000 0.00000 0.00000 2.06627 A52 2.12226 -0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 -0.00000 0.00000 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2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 -0.00000 -0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 -0.00000 -0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 0.00000 -0.00000 0.00000 0.00000 2.10232 A80 2.09214 -0.00000 -0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 0.00000 -0.00000 0.00000 -0.00000 2.09413 A84 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 A85 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 -0.00000 -0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 -0.00000 0.00000 -0.00000 3.12622 D5 -2.85312 -0.00000 0.00000 -0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 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0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 -0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.406783D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632903 2.627161 2 9 0 -3.562646 -1.018316 1.751365 3 9 0 -6.953611 -0.906261 -1.480902 4 8 0 -0.769908 0.275724 -1.203481 5 7 0 -2.138951 1.986192 0.764091 6 7 0 1.556367 -1.068365 0.257616 7 7 0 -1.855392 2.696724 -0.349236 8 7 0 -3.726572 3.486148 0.631565 9 7 0 8.613731 0.927732 -1.745971 10 6 0 -1.497855 -0.216104 -0.101696 11 6 0 -0.873057 -1.582472 0.305143 12 6 0 -1.381975 0.793746 1.068189 13 6 0 -2.971752 -0.418646 -0.466331 14 6 0 -0.802266 -2.536177 -0.888781 15 6 0 0.489350 -1.405866 0.914313 16 6 0 -3.934342 -0.803536 0.467694 17 6 0 -3.417778 -0.208102 -1.772175 18 6 0 2.655960 -0.964143 1.077936 19 6 0 -5.274486 -0.974059 0.158752 20 6 0 -4.752327 -0.368035 -2.134228 21 6 0 -3.261098 2.458878 1.325350 22 6 0 2.411910 -1.233569 2.402324 23 6 0 -5.660336 -0.748622 -1.156081 24 6 0 3.943105 -0.572113 0.491568 25 6 0 -2.836276 3.584668 -0.383295 26 6 0 5.139615 -0.645013 1.221763 27 6 0 3.982987 -0.109322 -0.832962 28 6 0 6.342533 -0.258807 0.652488 29 6 0 5.180520 0.278042 -1.414088 30 6 0 6.367943 0.206257 -0.671337 31 6 0 7.605680 0.603719 -1.263622 32 1 0 -1.531017 -2.008843 1.069241 33 1 0 -0.331486 1.063789 1.198748 34 1 0 -1.765600 0.383490 2.000922 35 1 0 -0.133805 -2.135184 -1.652086 36 1 0 -1.794016 -2.674806 -1.327285 37 1 0 -0.424446 -3.511195 -0.570299 38 1 0 -0.985482 1.225367 -1.277941 39 1 0 -2.686371 0.083337 -2.517770 40 1 0 -5.988713 -1.269672 0.918515 41 1 0 -5.088766 -0.202641 -3.151983 42 1 0 -3.687211 2.036002 2.224052 43 1 0 3.095208 -1.209209 3.239883 44 1 0 -2.900738 4.328107 -1.165708 45 1 0 5.137240 -1.017384 2.241161 46 1 0 3.057543 -0.056018 -1.396274 47 1 0 7.264157 -0.319535 1.222261 48 1 0 5.204187 0.637813 -2.437789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545649 4.266736 6.301764 0.000000 5 N 4.998344 3.468239 6.048738 2.944710 0.000000 6 N 2.562172 5.332737 8.687258 3.058257 4.821017 7 N 5.869795 4.596603 6.344605 2.787338 1.350837 8 N 7.094569 4.644461 5.845472 4.734562 2.188144 9 N 9.345232 12.817278 15.677243 9.421895 11.092381 10 C 3.815783 2.888034 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373410 2.395721 3.814247 12 C 3.593738 2.916440 6.358539 2.409037 1.444788 13 C 4.998380 2.372116 4.137913 2.423563 2.826790 14 C 3.952743 4.110227 6.391109 2.829642 4.997052 15 C 1.749184 4.155662 7.834815 2.983040 4.293785 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233250 3.618393 3.615851 2.751130 3.589286 18 C 2.536736 6.255197 9.944589 4.298687 5.638629 19 C 6.554719 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557672 21 C 5.883995 3.516148 5.730084 4.167395 1.340768 22 C 1.712529 6.013767 10.143942 5.040215 5.810422 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623810 11.078841 5.079814 6.603832 25 C 7.016575 5.125607 6.190770 3.986439 2.087555 26 C 4.702764 8.726349 12.394303 6.453838 7.753077 27 C 4.966844 8.027551 10.984721 4.782839 6.664824 28 C 6.077139 9.994846 13.481765 7.370018 8.774283 29 C 6.285551 9.388482 12.191972 5.954155 7.825401 30 C 6.759512 10.294933 13.392419 7.157997 8.808851 31 C 8.184060 11.681294 14.638996 8.382223 10.048914 32 H 2.797433 2.360922 6.092901 3.311163 4.052530 33 H 3.241584 3.883419 7.410409 2.565924 2.075255 34 H 3.293320 2.292752 6.379813 3.357263 2.058590 35 H 4.400729 4.958611 6.931761 2.533446 5.181144 36 H 4.822406 3.917921 5.456443 3.125660 5.120326 37 H 3.893456 4.631724 7.088362 3.855000 5.911124 38 H 5.145158 4.566463 6.340631 0.976646 2.465612 39 H 6.426970 4.495221 4.501525 2.331780 3.832902 40 H 6.972901 2.577328 2.611570 5.841835 5.044320 41 H 8.347079 5.199730 2.601008 4.762145 5.369175 42 H 5.780779 3.093187 5.749171 4.832931 2.128633 43 H 2.449400 6.824891 11.106591 6.073519 6.613361 44 H 7.958263 6.126310 6.627499 4.578610 3.128740 45 H 4.435313 8.713663 12.651276 6.959317 8.009129 46 H 4.893348 7.393277 10.047550 3.846635 5.986764 47 H 6.780769 10.862224 14.484346 8.413368 9.692509 48 H 7.109453 9.856426 12.292755 6.111009 8.123535 6 7 8 9 10 6 N 0.000000 7 N 5.117056 0.000000 8 N 6.985189 2.255322 0.000000 9 N 7.602970 10.709003 12.825025 0.000000 10 C 3.191196 2.945110 4.383094 10.308064 0.000000 11 C 2.483680 4.438999 5.825805 10.025336 1.556552 12 C 3.571882 2.419616 3.596777 10.385162 1.549792 13 C 4.631424 3.311420 4.125838 11.733441 1.531781 14 C 3.005304 5.365020 6.865232 10.069481 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501105 4.152256 4.297838 12.858917 2.570165 17 C 5.440793 3.592189 4.418235 12.085033 2.544930 18 C 1.375824 5.982563 7.793655 6.859205 4.382382 19 C 6.832220 5.042113 4.744790 14.146638 3.860735 20 C 6.783141 4.579430 4.853504 13.434332 3.840033 21 C 6.065432 2.199277 1.324117 12.360785 3.507280 22 C 2.314956 6.420915 7.943065 7.768022 4.753064 23 C 7.360814 5.196057 4.986822 14.384267 4.326840 24 C 2.448983 6.709308 8.678308 5.391741 5.484775 25 C 6.430925 1.323533 1.353615 11.832957 4.039373 26 C 3.734765 7.909826 9.799188 4.832231 6.781704 27 C 2.828003 6.495733 8.631891 4.832480 5.530441 28 C 4.870184 8.771806 10.742998 3.509818 7.876694 29 C 4.212112 7.515849 9.685708 3.509869 6.824020 30 C 5.063484 8.598221 10.693665 2.592090 7.897700 31 C 6.457880 9.732864 11.845677 1.163535 9.213931 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999299 2.717539 4.209054 9.418428 2.165571 34 H 4.022743 3.298842 3.917529 11.048345 2.202771 35 H 2.764371 5.292316 7.051411 9.268747 2.819080 36 H 4.039509 5.460191 6.747534 11.021560 2.763150 37 H 3.252151 6.374538 7.830155 10.137797 3.497059 38 H 3.752351 1.945283 4.033722 9.615224 1.929745 39 H 5.199040 3.496121 4.751784 11.357861 2.709179 40 H 7.576645 5.867183 5.274224 15.005314 4.724261 41 H 7.518819 5.168793 5.456919 13.820747 4.711589 42 H 6.403052 3.227062 2.154179 12.973147 3.908243 43 H 3.358837 7.255793 8.682534 7.738176 5.766164 44 H 7.142376 2.102567 2.149672 12.020077 4.873403 45 H 4.093862 8.330766 10.071731 5.636195 7.082056 46 H 2.452289 5.728072 7.917278 5.653431 4.738482 47 H 5.836964 9.733118 11.645955 3.491050 8.862078 48 H 4.845909 7.644528 9.863691 3.491083 7.148697 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060893 0.000000 15 C 1.502808 2.892029 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827789 4.486794 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403997 5.861183 4.277685 2.217225 19 C 4.445692 4.370796 2.449857 4.851628 5.829163 20 C 4.740688 4.792127 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402056 5.991561 5.401024 22 C 3.912916 4.503719 6.154437 4.781118 2.437232 23 C 5.074300 5.062672 2.795197 5.183401 6.522050 24 C 4.924530 5.527616 6.982576 5.318031 3.578027 25 C 5.570235 3.465695 4.006466 6.469734 6.135879 26 C 6.153962 6.680175 8.288254 6.583073 4.722116 27 C 5.200636 5.763048 6.971261 5.365760 4.115761 28 C 7.344214 7.806965 9.382601 7.655722 5.970263 29 C 6.562246 7.035197 8.236696 6.632459 5.501279 30 C 7.522310 7.964441 9.362821 7.679852 6.298498 31 C 8.895473 9.287162 10.656592 8.982929 7.708695 32 H 1.094783 2.806549 2.638641 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187978 2.617990 34 H 2.745415 1.088793 2.861042 4.219342 3.076900 35 H 2.163962 4.187655 3.522280 1.090995 2.739823 36 H 2.169374 4.235437 2.686738 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786057 3.728873 39 H 3.745913 3.881396 2.131157 3.614597 4.907355 40 H 5.161783 5.049964 3.426966 5.636451 6.479496 41 H 5.623865 5.704642 3.426534 5.379735 7.006989 42 H 4.969409 2.862400 3.711514 6.238386 5.568262 43 H 4.949662 5.364071 7.153252 5.830696 3.498206 44 H 6.419489 4.448443 4.798524 7.183221 6.978369 45 H 6.339650 6.867039 8.569991 6.883386 4.849157 46 H 4.546922 5.148300 6.111357 4.615935 3.708977 47 H 8.285552 8.718872 10.374729 8.627699 6.868257 48 H 7.027534 7.462823 8.476362 6.967863 6.135381 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620443 6.751668 0.000000 19 C 1.385825 2.786133 7.983544 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439793 4.090476 6.840312 4.147257 4.709976 22 C 6.648506 7.243155 1.373373 8.011345 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880882 7.709711 1.467739 9.232352 9.085538 25 C 4.602855 4.080715 7.279529 5.198141 4.728729 26 C 9.106615 9.076537 2.508201 10.473384 10.449397 27 C 8.053430 7.460777 2.478558 9.350512 8.835493 28 C 10.292960 10.057099 3.777476 11.649485 11.440002 29 C 9.369719 8.619472 3.758539 10.646537 9.979854 30 C 10.414132 9.856159 4.267155 11.731511 11.230773 31 C 11.753719 11.065003 5.695684 13.054165 12.426689 32 H 2.755103 3.856966 4.315350 3.989152 4.830249 33 H 4.123338 4.468701 3.612746 5.446804 5.718626 34 H 2.909168 4.161242 4.713619 4.189131 5.156044 35 H 4.550916 3.809533 4.075186 5.572607 4.968503 36 H 3.362231 2.986496 5.339826 4.149039 3.837181 37 H 4.552825 4.616814 4.323546 5.521908 5.572781 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651539 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347961 4.591125 7.109872 3.980625 5.090036 43 H 7.567310 8.279006 2.219687 8.921909 9.548427 44 H 5.483622 4.605684 7.994920 5.958342 5.140055 45 H 9.245784 9.484205 2.740927 10.618020 10.833708 46 H 7.274587 6.488005 2.666022 8.525469 7.850860 47 H 11.234323 11.094269 4.655302 12.600676 12.476549 48 H 9.697011 8.688895 4.628180 10.915253 10.011796 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711889 8.835076 0.000000 24 C 7.860194 2.536349 9.745357 0.000000 25 C 2.089819 7.649742 5.229715 8.000265 0.000000 26 C 8.956386 3.029933 11.059105 1.403614 9.169583 27 C 7.983153 3.768194 9.669890 1.403619 7.768534 28 C 10.003414 4.411562 12.148239 2.425141 10.004784 29 C 9.139010 4.951280 10.892418 2.426003 8.733003 30 C 10.088582 5.212550 12.075854 2.799651 9.808888 31 C 11.323924 6.617403 13.335200 4.228206 10.894746 32 H 4.797843 4.233773 4.857107 5.688928 5.924604 33 H 3.247296 3.775271 6.101368 4.631242 3.889945 34 H 2.645779 4.497510 5.139778 5.981691 4.132600 35 H 6.304799 4.871531 5.719363 4.864118 6.452123 36 H 5.961839 5.803186 4.322953 6.375273 6.415485 37 H 6.876180 4.697764 5.948907 5.370406 7.496878 38 H 3.671118 5.579694 5.075997 5.536521 3.129239 39 H 4.554457 7.206528 3.375028 7.309972 4.103386 40 H 4.637616 8.530736 2.164087 9.965434 5.932721 41 H 5.520015 9.390063 2.146722 9.746110 5.204138 42 H 1.080769 6.922511 4.803400 8.247757 3.149717 43 H 7.584388 1.081201 9.807966 2.945854 8.443411 44 H 3.135163 8.478639 5.778292 8.578864 1.081215 45 H 9.135382 2.738637 11.322594 2.164555 9.573068 46 H 7.325105 4.028997 8.748645 2.148144 7.001274 47 H 10.886285 5.076643 13.148504 3.409853 10.947117 48 H 9.441321 5.892841 11.027367 3.411068 8.806472 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810332 6.134394 8.076453 7.512756 8.386289 33 H 5.731795 4.911080 6.825700 6.150327 7.008204 34 H 7.024734 6.428064 8.244552 7.740930 8.563112 35 H 6.187776 4.660800 7.125644 5.841434 6.979752 36 H 7.661132 6.340333 8.715502 7.574365 8.680343 37 H 6.510396 5.573795 7.606920 6.818060 7.743785 38 H 6.874856 5.163824 7.721990 6.239835 7.448450 39 H 8.704060 6.881572 9.575422 7.946321 9.241484 40 H 11.149970 10.190627 12.375469 11.514696 12.545634 41 H 11.133064 9.363934 12.047894 10.426388 11.729321 42 H 9.279293 8.531101 10.408253 9.744904 10.622493 43 H 2.927580 4.311145 4.259460 5.312240 5.292634 44 H 9.750856 8.196777 10.477770 9.042757 10.155909 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323072 3.301016 0.000000 34 H 9.926058 2.578044 1.778475 0.000000 35 H 8.219010 3.061664 4.289494 4.727678 0.000000 36 H 9.955253 2.501203 4.743093 4.520060 1.775665 37 H 9.049648 2.483879 4.905981 4.855764 1.774301 38 H 8.613635 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310303 4.507691 4.621308 3.490965 40 H 13.895281 4.521078 6.125993 4.662535 6.452677 41 H 12.859435 5.808501 6.569963 6.159498 5.525943 42 H 11.905658 4.726894 3.641063 2.544244 6.711925 43 H 6.626660 5.172336 4.590750 5.263000 5.934250 44 H 11.147442 6.857701 4.779904 5.184215 7.047454 45 H 4.583086 6.842663 5.943473 7.047649 6.647614 46 H 4.597652 5.563018 4.412892 5.915810 3.817469 47 H 2.673696 8.957246 7.720617 9.090493 8.141763 48 H 2.673387 8.041581 6.636982 8.267089 6.066383 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983405 4.821882 0.000000 39 H 3.133833 4.672217 2.394668 0.000000 40 H 4.961200 6.180782 6.006826 4.954205 0.000000 41 H 4.505164 6.274353 4.731615 2.501101 4.303187 42 H 6.195797 7.016084 4.496713 5.224888 4.234243 43 H 6.849198 5.674909 6.556670 8.261229 9.376035 44 H 7.091667 8.242645 3.647985 4.460056 6.724188 45 H 7.970142 6.712358 7.409571 9.223227 11.207135 46 H 5.513658 4.974407 4.242876 5.854035 9.416259 47 H 9.700412 8.515550 8.757527 10.637817 13.290357 48 H 7.821861 7.237630 6.324750 7.910420 11.839944 41 42 43 44 45 41 H 0.000000 42 H 5.989794 0.000000 43 H 10.432956 7.587129 0.000000 44 H 5.409292 4.166864 9.274830 0.000000 45 H 11.589694 9.337794 2.281258 10.236705 0.000000 46 H 8.334648 7.935680 4.777575 7.401001 4.298872 47 H 13.105052 11.246538 4.716191 11.429263 2.459457 48 H 10.351874 10.136304 6.332081 8.995902 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769045029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1226456151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3524. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3165 2865. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3524. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2421 763. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001272 -0.000001732 -0.000001401 2 9 0.000000849 -0.000001202 0.000001023 3 9 -0.000000690 0.000000883 0.000002680 4 8 -0.000000548 0.000000776 0.000000574 5 7 0.000000291 -0.000000519 0.000002343 6 7 0.000000109 -0.000000170 -0.000001404 7 7 -0.000000174 0.000000187 0.000002661 8 7 0.000000252 -0.000000480 0.000004083 9 7 -0.000000816 0.000001226 -0.000003393 10 6 -0.000000061 0.000000029 0.000000589 11 6 0.000000163 -0.000000208 -0.000000609 12 6 0.000000508 -0.000000745 0.000001193 13 6 -0.000000216 0.000000261 0.000001152 14 6 -0.000000378 0.000000569 -0.000001256 15 6 0.000000469 -0.000000613 -0.000001147 16 6 0.000000257 -0.000000359 0.000001322 17 6 -0.000000799 0.000001110 0.000001512 18 6 0.000000526 -0.000000695 -0.000001842 19 6 0.000000082 -0.000000176 0.000001844 20 6 -0.000000989 0.000001337 0.000002001 21 6 0.000000639 -0.000000933 0.000003175 22 6 0.000001134 -0.000001577 -0.000001892 23 6 -0.000000504 0.000000681 0.000002210 24 6 0.000000250 -0.000000295 -0.000002199 25 6 -0.000000182 0.000000203 0.000003696 26 6 0.000000614 -0.000000756 -0.000002805 27 6 -0.000000361 0.000000583 -0.000001916 28 6 0.000000321 -0.000000344 -0.000003187 29 6 -0.000000579 0.000000967 -0.000002185 30 6 -0.000000289 0.000000500 -0.000002821 31 6 -0.000000680 0.000000870 -0.000003093 32 1 0.000000527 -0.000000734 -0.000000570 33 1 0.000000560 -0.000000805 0.000000882 34 1 0.000000940 -0.000001347 0.000001106 35 1 -0.000000743 0.000001067 -0.000001310 36 1 -0.000000583 0.000000836 -0.000000892 37 1 -0.000000217 0.000000353 -0.000002083 38 1 -0.000000600 0.000000815 0.000001288 39 1 -0.000001174 0.000001612 0.000001336 40 1 0.000000457 -0.000000682 0.000001996 41 1 -0.000001462 0.000002002 0.000002275 42 1 0.000001030 -0.000001513 0.000003083 43 1 0.000001539 -0.000002107 -0.000002210 44 1 -0.000000586 0.000000726 0.000004227 45 1 0.000001067 -0.000001430 -0.000003034 46 1 -0.000000653 0.000000933 -0.000001445 47 1 0.000000571 -0.000000737 -0.000003581 48 1 -0.000001143 0.000001636 -0.000001975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004227 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000012 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 111 DE= 4.55D-13 DEPred=-4.41D-12 R=-1.03D-01 Trust test=-1.03D-01 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00120 0.00232 0.00367 0.00418 0.00635 Eigenvalues --- 0.00669 0.01011 0.01244 0.01487 0.01541 Eigenvalues --- 0.01824 0.01909 0.01919 0.02051 0.02064 Eigenvalues --- 0.02124 0.02130 0.02160 0.02172 0.02179 Eigenvalues --- 0.02183 0.02197 0.02202 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02286 0.02442 Eigenvalues --- 0.02476 0.02512 0.02763 0.03284 0.04036 Eigenvalues --- 0.04908 0.05137 0.05469 0.05617 0.05666 Eigenvalues --- 0.05683 0.05972 0.06285 0.06717 0.07042 Eigenvalues --- 0.07868 0.08032 0.08881 0.09225 0.12578 Eigenvalues --- 0.14241 0.14915 0.15501 0.15970 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16014 0.16034 Eigenvalues --- 0.16075 0.16100 0.16185 0.16333 0.17268 Eigenvalues --- 0.17980 0.20367 0.21080 0.21805 0.22014 Eigenvalues --- 0.22524 0.22810 0.23088 0.23893 0.24213 Eigenvalues --- 0.24565 0.24775 0.24988 0.25013 0.25292 Eigenvalues --- 0.25454 0.25824 0.26277 0.26646 0.27614 Eigenvalues --- 0.28251 0.28725 0.31020 0.32121 0.32498 Eigenvalues --- 0.33197 0.33729 0.34302 0.34453 0.34465 Eigenvalues --- 0.34557 0.34710 0.34899 0.35252 0.35340 Eigenvalues --- 0.35374 0.35411 0.35473 0.35549 0.35608 Eigenvalues --- 0.35742 0.35934 0.35993 0.36225 0.36509 Eigenvalues --- 0.37946 0.41167 0.42159 0.42335 0.42746 Eigenvalues --- 0.43590 0.44490 0.45101 0.45927 0.46168 Eigenvalues --- 0.46591 0.46889 0.47265 0.47472 0.47827 Eigenvalues --- 0.49265 0.49473 0.49783 0.50049 0.52463 Eigenvalues --- 0.53484 0.53932 0.55676 0.56951 0.61796 Eigenvalues --- 0.63461 0.67039 1.26110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.38004589D-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= 1.20466887D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 -0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 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0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.991433D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632900 2.627160 2 9 0 -3.562646 -1.018320 1.751362 3 9 0 -6.953609 -0.906259 -1.480907 4 8 0 -0.769907 0.275729 -1.203478 5 7 0 -2.138953 1.986191 0.764098 6 7 0 1.556368 -1.068364 0.257615 7 7 0 -1.855394 2.696726 -0.349228 8 7 0 -3.726578 3.486144 0.631572 9 7 0 8.613734 0.927723 -1.745975 10 6 0 -1.497855 -0.216102 -0.101695 11 6 0 -0.873057 -1.582470 0.305142 12 6 0 -1.381977 0.793745 1.068193 13 6 0 -2.971751 -0.418644 -0.466331 14 6 0 -0.802265 -2.536173 -0.888784 15 6 0 0.489351 -1.405865 0.914312 16 6 0 -3.934342 -0.803538 0.467692 17 6 0 -3.417777 -0.208097 -1.772175 18 6 0 2.655960 -0.964142 1.077935 19 6 0 -5.274486 -0.974061 0.158748 20 6 0 -4.752326 -0.368030 -2.134230 21 6 0 -3.261103 2.458874 1.325356 22 6 0 2.411910 -1.233567 2.402324 23 6 0 -5.660334 -0.748621 -1.156085 24 6 0 3.943106 -0.572114 0.491568 25 6 0 -2.836281 3.584668 -0.383286 26 6 0 5.139613 -0.644996 1.221768 27 6 0 3.982990 -0.109341 -0.832969 28 6 0 6.342532 -0.258793 0.652492 29 6 0 5.180525 0.278020 -1.414097 30 6 0 6.367944 0.206252 -0.671339 31 6 0 7.605682 0.603712 -1.263625 32 1 0 -1.531016 -2.008843 1.069239 33 1 0 -0.331488 1.063789 1.198753 34 1 0 -1.765602 0.383487 2.000925 35 1 0 -0.133805 -2.135178 -1.652089 36 1 0 -1.794015 -2.674802 -1.327289 37 1 0 -0.424443 -3.511192 -0.570304 38 1 0 -0.985482 1.225372 -1.277936 39 1 0 -2.686370 0.083345 -2.517769 40 1 0 -5.988713 -1.269676 0.918510 41 1 0 -5.088763 -0.202634 -3.151985 42 1 0 -3.687216 2.035995 2.224056 43 1 0 3.095207 -1.209207 3.239883 44 1 0 -2.900742 4.328109 -1.165698 45 1 0 5.137237 -1.017351 2.241172 46 1 0 3.057548 -0.056050 -1.396286 47 1 0 7.264154 -0.319507 1.222270 48 1 0 5.204193 0.637777 -2.437803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545646 4.266736 6.301764 0.000000 5 N 4.998341 3.468239 6.048737 2.944710 0.000000 6 N 2.562172 5.332738 8.687258 3.058257 4.821020 7 N 5.869792 4.596603 6.344604 2.787337 1.350837 8 N 7.094566 4.644459 5.845469 4.734561 2.188144 9 N 9.345232 12.817281 15.677242 9.421896 11.092389 10 C 3.815781 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373410 2.395721 3.814247 12 C 3.593735 2.916440 6.358539 2.409036 1.444788 13 C 4.998379 2.372116 4.137913 2.423563 2.826789 14 C 3.952744 4.110226 6.391108 2.829642 4.997052 15 C 1.749184 4.155662 7.834815 2.983039 4.293785 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233249 3.618393 3.615851 2.751130 3.589285 18 C 2.536737 6.255198 9.944589 4.298685 5.638631 19 C 6.554719 2.338541 2.347876 4.869175 4.354434 20 C 7.394372 4.115342 2.358425 4.140094 4.557671 21 C 5.883992 3.516147 5.730082 4.167394 1.340768 22 C 1.712529 6.013768 10.143942 5.040212 5.810420 23 C 7.505944 3.595314 1.342728 4.996781 4.854525 24 C 3.975737 7.623811 11.078841 5.079814 6.603835 25 C 7.016571 5.125606 6.190767 3.986438 2.087555 26 C 4.702765 8.726348 12.394302 6.453835 7.753072 27 C 4.966845 8.027556 10.984722 4.782844 6.664839 28 C 6.077140 9.994846 13.481764 7.370015 8.774280 29 C 6.285552 9.388486 12.191972 5.954159 7.825416 30 C 6.759512 10.294935 13.392418 7.157997 8.808857 31 C 8.184060 11.681296 14.638995 8.382224 10.048921 32 H 2.797433 2.360921 6.092902 3.311163 4.052529 33 H 3.241580 3.883418 7.410409 2.565923 2.075255 34 H 3.293317 2.292752 6.379813 3.357263 2.058590 35 H 4.400731 4.958609 6.931758 2.533446 5.181144 36 H 4.822407 3.917918 5.456442 3.125662 5.120326 37 H 3.893459 4.631723 7.088362 3.855000 5.911124 38 H 5.145155 4.566463 6.340630 0.976646 2.465612 39 H 6.426969 4.495221 4.501525 2.331781 3.832902 40 H 6.972902 2.577328 2.611570 5.841835 5.044320 41 H 8.347078 5.199730 2.601008 4.762145 5.369174 42 H 5.780776 3.093186 5.749169 4.832930 2.128633 43 H 2.449399 6.824892 11.106591 6.073517 6.613359 44 H 7.958260 6.126309 6.627496 4.578610 3.128740 45 H 4.435313 8.713660 12.651275 6.959312 8.009117 46 H 4.893348 7.393283 10.047552 3.846644 5.986788 47 H 6.780769 10.862223 14.484344 8.413364 9.692502 48 H 7.109454 9.856431 12.292756 6.111016 8.123557 6 7 8 9 10 6 N 0.000000 7 N 5.117058 0.000000 8 N 6.985192 2.255322 0.000000 9 N 7.602970 10.709011 12.825036 0.000000 10 C 3.191197 2.945110 4.383093 10.308066 0.000000 11 C 2.483680 4.438999 5.825804 10.025335 1.556552 12 C 3.571885 2.419616 3.596776 10.385168 1.549792 13 C 4.631425 3.311419 4.125836 11.733442 1.531781 14 C 3.005303 5.365020 6.865230 10.069478 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501105 4.152256 4.297836 12.858918 2.570165 17 C 5.440793 3.592188 4.418232 12.085033 2.544930 18 C 1.375824 5.982564 7.793656 6.859205 4.382383 19 C 6.832220 5.042113 4.744787 14.146639 3.860734 20 C 6.783141 4.579429 4.853501 13.434331 3.840033 21 C 6.065435 2.199277 1.324117 12.360795 3.507279 22 C 2.314956 6.420913 7.943064 7.768023 4.753063 23 C 7.360814 5.196056 4.986819 14.384266 4.326840 24 C 2.448983 6.709311 8.678312 5.391741 5.484776 25 C 6.430928 1.323533 1.353615 11.832967 4.039373 26 C 3.734766 7.909820 9.799183 4.832231 6.781703 27 C 2.828002 6.495749 8.631908 4.832480 5.530446 28 C 4.870184 8.771803 10.742996 3.509818 7.876693 29 C 4.212111 7.515866 9.685726 3.509869 6.824025 30 C 5.063484 8.598227 10.693673 2.592090 7.897701 31 C 6.457879 9.732871 11.845687 1.163535 9.213933 32 H 3.327939 4.925409 5.933542 10.929995 2.141520 33 H 2.999303 2.717539 4.209054 9.418436 2.165571 34 H 4.022746 3.298841 3.917529 11.048351 2.202772 35 H 2.764370 5.292316 7.051410 9.268743 2.819079 36 H 4.039508 5.460191 6.747532 11.021557 2.763150 37 H 3.252148 6.374538 7.830153 10.137791 3.497059 38 H 3.752352 1.945283 4.033722 9.615227 1.929745 39 H 5.199040 3.496120 4.751781 11.357860 2.709179 40 H 7.576645 5.867182 5.274222 15.005315 4.724260 41 H 7.518818 5.168792 5.456916 13.820745 4.711589 42 H 6.403055 3.227062 2.154179 12.973156 3.908242 43 H 3.358837 7.255790 8.682532 7.738177 5.766162 44 H 7.142379 2.102567 2.149672 12.020088 4.873402 45 H 4.093864 8.330752 10.071717 5.636194 7.082053 46 H 2.452287 5.728098 7.917305 5.653431 4.738490 47 H 5.836965 9.733110 11.645947 3.491050 8.862075 48 H 4.845908 7.644553 9.863717 3.491083 7.148704 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060893 0.000000 15 C 1.502808 2.892029 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827787 4.486794 17 C 3.560863 3.635362 1.395886 3.611263 4.890553 18 C 3.665174 4.403998 5.861183 4.277685 2.217225 19 C 4.445692 4.370796 2.449857 4.851626 5.829163 20 C 4.740688 4.792127 2.440265 4.674929 6.151900 21 C 4.803755 2.523866 3.402055 5.991560 5.401025 22 C 3.912916 4.503718 6.154436 4.781119 2.437232 23 C 5.074300 5.062672 2.795197 5.183400 6.522050 24 C 4.924530 5.527619 6.982576 5.318030 3.578027 25 C 5.570234 3.465695 4.006465 6.469733 6.135879 26 C 6.153963 6.680172 8.288253 6.583077 4.722117 27 C 5.200635 5.763060 6.971264 5.365752 4.115760 28 C 7.344215 7.806963 9.382600 7.655724 5.970264 29 C 6.562245 7.035208 8.236698 6.632451 5.501279 30 C 7.522309 7.964446 9.362822 7.679849 6.298498 31 C 8.895472 9.287168 10.656593 8.982926 7.708695 32 H 1.094783 2.806549 2.638641 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187979 2.617990 34 H 2.745415 1.088793 2.861042 4.219342 3.076901 35 H 2.163962 4.187655 3.522279 1.090995 2.739823 36 H 2.169374 4.235437 2.686738 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733405 38 H 3.225330 2.418228 2.703101 3.786058 3.728873 39 H 3.745914 3.881396 2.131158 3.614598 4.907354 40 H 5.161782 5.049963 3.426966 5.636450 6.479496 41 H 5.623865 5.704641 3.426534 5.379735 7.006989 42 H 4.969408 2.862400 3.711513 6.238384 5.568262 43 H 4.949662 5.364069 7.153251 5.830697 3.498206 44 H 6.419488 4.448442 4.798523 7.183220 6.978369 45 H 6.339653 6.867030 8.569989 6.883395 4.849159 46 H 4.546919 5.148319 6.111362 4.615921 3.708976 47 H 8.285553 8.718867 10.374727 8.627704 6.868258 48 H 7.027532 7.462839 8.476366 6.967852 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620443 6.751668 0.000000 19 C 1.385825 2.786133 7.983544 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439792 4.090474 6.840314 4.147255 4.709974 22 C 6.648506 7.243154 1.373373 8.011346 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880882 7.709710 1.467739 9.232352 9.085537 25 C 4.602853 4.080713 7.279530 5.198140 4.728726 26 C 9.106614 9.076535 2.508201 10.473383 10.449396 27 C 8.053433 7.460778 2.478558 9.350514 8.835493 28 C 10.292960 10.057097 3.777477 11.649485 11.440000 29 C 9.369722 8.619473 3.758539 10.646539 9.979854 30 C 10.414133 9.856158 4.267155 11.731512 11.230772 31 C 11.753721 11.065003 5.695684 13.054165 12.426688 32 H 2.755103 3.856966 4.315350 3.989152 4.830250 33 H 4.123338 4.468701 3.612748 5.446803 5.718626 34 H 2.909169 4.161242 4.713621 4.189131 5.156045 35 H 4.550914 3.809532 4.075187 5.572605 4.968501 36 H 3.362229 2.986497 5.339826 4.149037 3.837181 37 H 4.552825 4.616814 4.323545 5.521908 5.572781 38 H 3.982395 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524324 3.870426 2.149189 40 H 2.154289 3.869942 8.651540 1.083857 3.414797 41 H 3.846535 2.167049 8.857362 3.404489 1.084607 42 H 3.347960 4.591123 7.109874 3.980623 5.090034 43 H 7.567310 8.279004 2.219688 8.921909 9.548426 44 H 5.483620 4.605681 7.994921 5.958340 5.140052 45 H 9.245782 9.484203 2.740927 10.618019 10.833707 46 H 7.274591 6.488008 2.666022 8.525472 7.850861 47 H 11.234321 11.094267 4.655302 12.600675 12.476547 48 H 9.697015 8.688896 4.628180 10.915256 10.011796 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711887 8.835076 0.000000 24 C 7.860198 2.536350 9.745357 0.000000 25 C 2.089819 7.649740 5.229712 8.000268 0.000000 26 C 8.956381 3.029933 11.059104 1.403614 9.169577 27 C 7.983169 3.768196 9.669891 1.403619 7.768551 28 C 10.003412 4.411562 12.148238 2.425141 10.004780 29 C 9.139026 4.951281 10.892419 2.426003 8.733021 30 C 10.088590 5.212551 12.075854 2.799651 9.808896 31 C 11.323933 6.617404 13.335200 4.228206 10.894755 32 H 4.797842 4.233773 4.857108 5.688928 5.924603 33 H 3.247296 3.775269 6.101368 4.631246 3.889945 34 H 2.645779 4.497509 5.139778 5.981695 4.132600 35 H 6.304798 4.871532 5.719361 4.864117 6.452122 36 H 5.961837 5.803186 4.322952 6.375272 6.415484 37 H 6.876179 4.697765 5.948907 5.370404 7.496877 38 H 3.671117 5.579692 5.075997 5.536522 3.129238 39 H 4.554456 7.206527 3.375028 7.309971 4.103384 40 H 4.637614 8.530737 2.164087 9.965435 5.932720 41 H 5.520013 9.390062 2.146722 9.746109 5.204135 42 H 1.080769 6.922511 4.803398 8.247761 3.149717 43 H 7.584386 1.081201 9.807966 2.945854 8.443409 44 H 3.135163 8.478637 5.778289 8.578867 1.081215 45 H 9.135369 2.738636 11.322593 2.164555 9.573053 46 H 7.325130 4.028998 8.748647 2.148144 7.001301 47 H 10.886278 5.076643 13.148502 3.409853 10.947108 48 H 9.441345 5.892843 11.027369 3.411068 8.806499 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810333 6.134393 8.076454 7.512754 8.386289 33 H 5.731790 4.911095 6.825699 6.150341 7.008210 34 H 7.024731 6.428075 8.244551 7.740941 8.563117 35 H 6.187781 4.660791 7.125647 5.841426 6.979750 36 H 7.661135 6.340326 8.715505 7.574358 8.680341 37 H 6.510401 5.573783 7.606923 6.818048 7.743780 38 H 6.874851 5.163833 7.721987 6.239844 7.448452 39 H 8.704058 6.881573 9.575420 7.946321 9.241483 40 H 11.149970 10.190629 12.375469 11.514698 12.545635 41 H 11.133062 9.363933 12.047892 10.426387 11.729319 42 H 9.279289 8.531116 10.408252 9.744919 10.622501 43 H 2.927579 4.311147 4.259460 5.312243 5.292636 44 H 9.750850 8.196795 10.477767 9.042776 10.155917 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323079 3.301016 0.000000 34 H 9.926063 2.578044 1.778475 0.000000 35 H 8.219007 3.061664 4.289495 4.727678 0.000000 36 H 9.955250 2.501203 4.743093 4.520060 1.775665 37 H 9.049643 2.483880 4.905981 4.855764 1.774301 38 H 8.613638 4.033235 2.566672 3.473944 3.486924 39 H 10.381232 4.310304 4.507691 4.621308 3.490964 40 H 13.895282 4.521078 6.125993 4.662535 6.452675 41 H 12.859433 5.808502 6.569963 6.159498 5.525941 42 H 11.905667 4.726893 3.641064 2.544243 6.711923 43 H 6.626661 5.172336 4.590748 5.262999 5.934251 44 H 11.147451 6.857700 4.779904 5.184215 7.047453 45 H 4.583085 6.842666 5.943461 7.047641 6.647623 46 H 4.597652 5.563015 4.412916 5.915827 3.817453 47 H 2.673696 8.957248 7.720611 9.090489 8.141768 48 H 2.673387 8.041578 6.637001 8.267104 6.066370 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983406 4.821882 0.000000 39 H 3.133834 4.672218 2.394668 0.000000 40 H 4.961198 6.180781 6.006826 4.954205 0.000000 41 H 4.505164 6.274353 4.731615 2.501101 4.303187 42 H 6.195795 7.016083 4.496713 5.224887 4.234242 43 H 6.849199 5.674910 6.556668 8.261228 9.376035 44 H 7.091666 8.242644 3.647985 4.460053 6.724186 45 H 7.970151 6.712371 7.409562 9.223224 11.207134 46 H 5.513646 4.974386 4.242893 5.854037 9.416263 47 H 9.700417 8.515557 8.757521 10.637815 13.290356 48 H 7.821850 7.237613 6.324764 7.910422 11.839947 41 42 43 44 45 41 H 0.000000 42 H 5.989792 0.000000 43 H 10.432955 7.587128 0.000000 44 H 5.409288 4.166864 9.274828 0.000000 45 H 11.589693 9.337783 2.281253 10.236690 0.000000 46 H 8.334648 7.935703 4.777578 7.401030 4.298872 47 H 13.105049 11.246531 4.716190 11.429253 2.459456 48 H 10.351874 10.136326 6.332084 8.995931 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769385682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1226796738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 414. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3242 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 414. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2985 210. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 2 cycles NFock= 2 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 0.000001262 -0.000001743 -0.000001373 2 9 0.000000816 -0.000001200 0.000001020 3 9 -0.000000717 0.000000878 0.000002671 4 8 -0.000000555 0.000000752 0.000000551 5 7 0.000000175 -0.000000582 0.000002492 6 7 0.000000115 -0.000000165 -0.000001420 7 7 -0.000000118 0.000000173 0.000002622 8 7 0.000000314 -0.000000539 0.000004139 9 7 -0.000000866 0.000001214 -0.000003371 10 6 -0.000000075 0.000000026 0.000000596 11 6 0.000000134 -0.000000238 -0.000000615 12 6 0.000000536 -0.000000724 0.000001193 13 6 -0.000000270 0.000000242 0.000001136 14 6 -0.000000383 0.000000556 -0.000001272 15 6 0.000000528 -0.000000580 -0.000001148 16 6 0.000000272 -0.000000338 0.000001257 17 6 -0.000000757 0.000001103 0.000001578 18 6 0.000000434 -0.000000720 -0.000001872 19 6 0.000000140 -0.000000177 0.000001901 20 6 -0.000000962 0.000001348 0.000001972 21 6 0.000000682 -0.000000909 0.000003114 22 6 0.000001136 -0.000001576 -0.000001841 23 6 -0.000000523 0.000000677 0.000002232 24 6 0.000000297 -0.000000289 -0.000002175 25 6 -0.000000295 0.000000305 0.000003676 26 6 0.000000644 -0.000000775 -0.000002766 27 6 -0.000000400 0.000000607 -0.000001981 28 6 0.000000308 -0.000000384 -0.000003116 29 6 -0.000000628 0.000000984 -0.000002200 30 6 -0.000000347 0.000000492 -0.000002808 31 6 -0.000000507 0.000000920 -0.000003173 32 1 0.000000551 -0.000000731 -0.000000578 33 1 0.000000569 -0.000000794 0.000000893 34 1 0.000000951 -0.000001341 0.000001079 35 1 -0.000000741 0.000001069 -0.000001307 36 1 -0.000000568 0.000000840 -0.000000884 37 1 -0.000000219 0.000000354 -0.000002078 38 1 -0.000000598 0.000000817 0.000001299 39 1 -0.000001176 0.000001606 0.000001336 40 1 0.000000447 -0.000000681 0.000001993 41 1 -0.000001478 0.000002000 0.000002255 42 1 0.000001051 -0.000001488 0.000003030 43 1 0.000001550 -0.000002109 -0.000002224 44 1 -0.000000575 0.000000720 0.000004219 45 1 0.000001061 -0.000001457 -0.000003056 46 1 -0.000000655 0.000000951 -0.000001428 47 1 0.000000591 -0.000000760 -0.000003582 48 1 -0.000001150 0.000001665 -0.000001988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004219 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000030 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 112 Trust test= 0.00D+00 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00166 0.00257 0.00326 0.00380 0.00643 Eigenvalues --- 0.00671 0.01018 0.01226 0.01493 0.01541 Eigenvalues --- 0.01823 0.01908 0.01918 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02171 0.02179 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02233 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02444 Eigenvalues --- 0.02480 0.02512 0.02765 0.03299 0.04058 Eigenvalues --- 0.04910 0.05152 0.05429 0.05623 0.05666 Eigenvalues --- 0.05684 0.05976 0.06283 0.06593 0.07031 Eigenvalues --- 0.07869 0.08030 0.08882 0.09221 0.12548 Eigenvalues --- 0.14266 0.14911 0.15539 0.15971 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16014 0.16035 Eigenvalues --- 0.16077 0.16102 0.16178 0.16331 0.17289 Eigenvalues --- 0.17979 0.20363 0.21109 0.21884 0.22017 Eigenvalues --- 0.22530 0.22813 0.23174 0.23946 0.24226 Eigenvalues --- 0.24558 0.24773 0.24988 0.25013 0.25293 Eigenvalues --- 0.25456 0.25822 0.26290 0.26597 0.27645 Eigenvalues --- 0.28249 0.28730 0.31015 0.32149 0.32485 Eigenvalues --- 0.33288 0.33733 0.34297 0.34453 0.34467 Eigenvalues --- 0.34558 0.34755 0.34899 0.35299 0.35340 Eigenvalues --- 0.35373 0.35408 0.35474 0.35550 0.35611 Eigenvalues --- 0.35740 0.35933 0.35991 0.36288 0.36497 Eigenvalues --- 0.38139 0.41209 0.42102 0.42339 0.42737 Eigenvalues --- 0.43598 0.44505 0.45155 0.45917 0.46185 Eigenvalues --- 0.46589 0.46778 0.47259 0.47461 0.47836 Eigenvalues --- 0.49198 0.49522 0.49782 0.50062 0.52450 Eigenvalues --- 0.53595 0.53918 0.55677 0.56897 0.61822 Eigenvalues --- 0.63430 0.66854 1.26255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.05048351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65659612D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 -0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 -0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 -0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 -0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 -0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 -0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 -0.00000 -0.00000 3.12621 D5 -2.85312 -0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 0.00000 0.00000 0.00001 0.00001 3.00616 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01163 0.00000 0.00000 0.00000 0.00000 -1.01163 D11 1.06832 0.00000 0.00000 0.00000 0.00000 1.06832 D12 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D13 1.94719 0.00000 0.00000 0.00001 0.00001 1.94720 D14 -2.25604 0.00000 0.00000 0.00001 0.00001 -2.25603 D15 -0.18820 0.00000 0.00000 0.00001 0.00001 -0.18819 D16 -0.02038 -0.00000 0.00000 0.00000 0.00000 -0.02038 D17 3.12989 0.00000 0.00000 -0.00000 -0.00000 3.12989 D18 -2.99384 -0.00000 0.00000 -0.00001 -0.00001 -2.99385 D19 0.15642 -0.00000 0.00000 -0.00001 -0.00001 0.15641 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12690 0.00000 0.00000 0.00000 0.00000 3.12690 D22 0.00092 0.00000 0.00000 -0.00000 -0.00000 0.00091 D23 -3.12778 -0.00000 0.00000 0.00000 0.00000 -3.12778 D24 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D25 3.13252 0.00000 0.00000 0.00000 0.00000 3.13252 D26 0.01768 0.00000 0.00000 -0.00000 -0.00000 0.01768 D27 -3.13304 0.00000 0.00000 0.00000 0.00000 -3.13304 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D30 -0.93662 0.00000 0.00000 0.00000 0.00000 -0.93661 D31 1.22119 0.00000 0.00000 0.00001 0.00001 1.22120 D32 -3.01189 0.00000 0.00000 0.00001 0.00001 -3.01189 D33 -3.00728 0.00000 0.00000 0.00000 0.00000 -3.00727 D34 -0.84947 0.00000 0.00000 0.00000 0.00000 -0.84946 D35 1.20064 0.00000 0.00000 0.00000 0.00000 1.20064 D36 1.16884 0.00000 0.00000 0.00000 0.00000 1.16884 D37 -2.95654 -0.00000 0.00000 0.00000 0.00000 -2.95653 D38 -0.90644 0.00000 0.00000 0.00000 0.00000 -0.90643 D39 1.23629 0.00000 0.00000 -0.00000 -0.00000 1.23629 D40 -0.84481 0.00000 0.00000 -0.00000 -0.00000 -0.84481 D41 -2.95508 0.00000 0.00000 -0.00000 -0.00000 -2.95509 D42 -2.98970 -0.00000 0.00000 -0.00000 -0.00000 -2.98970 D43 1.21239 -0.00000 0.00000 -0.00000 -0.00000 1.21239 D44 -0.89788 -0.00000 0.00000 -0.00000 -0.00000 -0.89788 D45 -0.88608 -0.00000 0.00000 -0.00000 -0.00000 -0.88608 D46 -2.96718 0.00000 0.00000 -0.00000 -0.00000 -2.96718 D47 1.20573 0.00000 0.00000 -0.00000 -0.00000 1.20573 D48 -3.05714 0.00000 0.00000 0.00000 0.00000 -3.05714 D49 0.07309 0.00000 0.00000 0.00000 0.00000 0.07309 D50 1.15562 0.00000 0.00000 0.00000 0.00000 1.15562 D51 -1.99734 0.00000 0.00000 0.00000 0.00000 -1.99733 D52 -0.95590 -0.00000 0.00000 0.00000 0.00000 -0.95590 D53 2.17433 -0.00000 0.00000 0.00000 0.00000 2.17433 D54 1.11578 0.00000 0.00000 0.00000 0.00000 1.11578 D55 -0.98279 0.00000 0.00000 0.00000 0.00000 -0.98278 D56 -3.07506 0.00000 0.00000 0.00000 0.00000 -3.07506 D57 -1.05358 -0.00000 0.00000 0.00000 0.00000 -1.05358 D58 3.13104 -0.00000 0.00000 0.00000 0.00000 3.13104 D59 1.03877 -0.00000 0.00000 0.00000 0.00000 1.03877 D60 -3.12177 0.00000 0.00000 0.00000 0.00000 -3.12177 D61 1.06285 0.00000 0.00000 0.00000 0.00000 1.06285 D62 -1.02942 0.00000 0.00000 0.00000 0.00000 -1.02942 D63 1.87914 0.00000 0.00000 0.00001 0.00001 1.87915 D64 -1.25135 0.00000 0.00000 0.00001 0.00001 -1.25134 D65 -2.23767 0.00000 0.00000 0.00001 0.00001 -2.23766 D66 0.91502 0.00000 0.00000 0.00001 0.00001 0.91503 D67 -0.15532 0.00000 0.00000 0.00001 0.00001 -0.15531 D68 2.99738 0.00000 0.00000 0.00001 0.00001 2.99739 D69 -0.00735 0.00000 0.00000 -0.00000 -0.00000 -0.00735 D70 3.12620 0.00000 0.00000 -0.00000 -0.00000 3.12620 D71 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D73 -3.12841 -0.00000 0.00000 -0.00000 -0.00000 -3.12841 D74 0.01975 0.00000 0.00000 -0.00000 -0.00000 0.01975 D75 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13253 0.00000 0.00000 0.00000 0.00000 -3.13253 D77 3.13663 -0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D80 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13572 -0.00000 0.00000 0.00000 0.00000 3.13572 D84 -0.00595 -0.00000 0.00000 0.00000 0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00001 0.00001 -3.12642 D87 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13051 D88 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D89 -2.96780 0.00000 0.00000 0.00005 0.00005 -2.96776 D90 0.17582 0.00000 0.00000 0.00005 0.00005 0.17587 D91 0.18834 0.00000 0.00000 0.00005 0.00005 0.18839 D92 -2.95122 0.00000 0.00000 0.00005 0.00005 -2.95116 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 -0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02244 0.00000 0.00000 0.00001 0.00001 0.02244 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12118 0.00000 0.00000 0.00001 0.00001 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.398265D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632914 2.627161 2 9 0 -3.562642 -1.018301 1.751372 3 9 0 -6.953617 -0.906261 -1.480886 4 8 0 -0.769910 0.275708 -1.203493 5 7 0 -2.138940 1.986193 0.764074 6 7 0 1.556364 -1.068367 0.257617 7 7 0 -1.855383 2.696717 -0.349260 8 7 0 -3.726552 3.486160 0.631549 9 7 0 8.613723 0.927764 -1.745956 10 6 0 -1.497855 -0.216110 -0.101702 11 6 0 -0.873060 -1.582477 0.305145 12 6 0 -1.381967 0.793747 1.068176 13 6 0 -2.971753 -0.418651 -0.466330 14 6 0 -0.802271 -2.536190 -0.888773 15 6 0 0.489348 -1.405872 0.914314 16 6 0 -3.934342 -0.803530 0.467701 17 6 0 -3.417782 -0.208116 -1.772175 18 6 0 2.655957 -0.964149 1.077937 19 6 0 -5.274488 -0.974051 0.158764 20 6 0 -4.752333 -0.368047 -2.134223 21 6 0 -3.261080 2.458891 1.325337 22 6 0 2.411909 -1.233579 2.402324 23 6 0 -5.660340 -0.748623 -1.156070 24 6 0 3.943102 -0.572113 0.491571 25 6 0 -2.836262 3.584668 -0.383318 26 6 0 5.139617 -0.645053 1.221752 27 6 0 3.982976 -0.109275 -0.832944 28 6 0 6.342534 -0.258840 0.652480 29 6 0 5.180509 0.278098 -1.414066 30 6 0 6.367937 0.206273 -0.671328 31 6 0 7.605672 0.603744 -1.263610 32 1 0 -1.531020 -2.008842 1.069246 33 1 0 -0.331477 1.063787 1.198730 34 1 0 -1.765591 0.383498 2.000913 35 1 0 -0.133807 -2.135203 -1.652080 36 1 0 -1.794020 -2.674817 -1.327278 37 1 0 -0.424455 -3.511207 -0.570285 38 1 0 -0.985481 1.225351 -1.277958 39 1 0 -2.686377 0.083315 -2.517774 40 1 0 -5.988713 -1.269656 0.918531 41 1 0 -5.088774 -0.202661 -3.151978 42 1 0 -3.687190 2.036024 2.224044 43 1 0 3.095208 -1.209219 3.239882 44 1 0 -2.900724 4.328102 -1.165735 45 1 0 5.137247 -1.017464 2.241135 46 1 0 3.057527 -0.055941 -1.396245 47 1 0 7.264163 -0.319599 1.222242 48 1 0 5.204170 0.637906 -2.437754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545657 4.266737 6.301764 0.000000 5 N 4.998354 3.468237 6.048739 2.944711 0.000000 6 N 2.562172 5.332733 8.687258 3.058256 4.821007 7 N 5.869807 4.596601 6.344604 2.787337 1.350837 8 N 7.094577 4.644463 5.845484 4.734565 2.188144 9 N 9.345230 12.817268 15.677244 9.421890 11.092353 10 C 3.815788 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395722 3.814246 12 C 3.593747 2.916440 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952738 4.110232 6.391113 2.829640 4.997052 15 C 1.749184 4.155659 7.834815 2.983043 4.293783 16 C 5.235002 1.353551 3.594936 3.737816 3.330745 17 C 6.233252 3.618393 3.615851 2.751129 3.589288 18 C 2.536736 6.255192 9.944588 4.298689 5.638622 19 C 6.554717 2.338541 2.347876 4.869174 4.354435 20 C 7.394373 4.115342 2.358426 4.140093 4.557674 21 C 5.884002 3.516150 5.730093 4.167397 1.340768 22 C 1.712529 6.013764 10.143941 5.040222 5.810424 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623803 11.078841 5.079815 6.603818 25 C 7.016585 5.125607 6.190775 3.986441 2.087555 26 C 4.702764 8.726347 12.394304 6.453845 7.753084 27 C 4.966843 8.027538 10.984720 4.782828 6.664781 28 C 6.077139 9.994842 13.481767 7.370023 8.774282 29 C 6.285550 9.388468 12.191971 5.954144 7.825357 30 C 6.759510 10.294924 13.392419 7.157994 8.808827 31 C 8.184058 11.681284 14.638997 8.382219 10.048887 32 H 2.797431 2.360923 6.092898 3.311163 4.052530 33 H 3.241596 3.883418 7.410409 2.565924 2.075255 34 H 3.293326 2.292751 6.379813 3.357263 2.058590 35 H 4.400725 4.958615 6.931768 2.533446 5.181145 36 H 4.822403 3.917928 5.456448 3.125656 5.120326 37 H 3.893448 4.631727 7.088364 3.854999 5.911124 38 H 5.145168 4.566462 6.340631 0.976647 2.465612 39 H 6.426973 4.495221 4.501526 2.331780 3.832905 40 H 6.972898 2.577328 2.611570 5.841835 5.044319 41 H 8.347080 5.199730 2.601008 4.762144 5.369178 42 H 5.780784 3.093191 5.749182 4.832934 2.128632 43 H 2.449400 6.824887 11.106589 6.073527 6.613365 44 H 7.958274 6.126310 6.627504 4.578612 3.128740 45 H 4.435313 8.713664 12.651277 6.959329 8.009155 46 H 4.893346 7.393259 10.047548 3.846612 5.986699 47 H 6.780769 10.862223 14.484348 8.413377 9.692520 48 H 7.109452 9.856409 12.292755 6.110991 8.123474 6 7 8 9 10 6 N 0.000000 7 N 5.117047 0.000000 8 N 6.985180 2.255322 0.000000 9 N 7.602970 10.708975 12.824987 0.000000 10 C 3.191192 2.945110 4.383098 10.308056 0.000000 11 C 2.483680 4.438998 5.825808 10.025337 1.556551 12 C 3.571872 2.419616 3.596777 10.385140 1.549792 13 C 4.631422 3.311419 4.125845 11.733436 1.531781 14 C 3.005307 5.365019 6.865238 10.069493 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501102 4.152255 4.297844 12.858911 2.570165 17 C 5.440792 3.592190 4.418246 12.085033 2.544930 18 C 1.375824 5.982559 7.793646 6.859204 4.382381 19 C 6.832218 5.042112 4.744798 14.146634 3.860735 20 C 6.783141 4.579431 4.853517 13.434334 3.840033 21 C 6.065422 2.199277 1.324117 12.360750 3.507283 22 C 2.314956 6.420921 7.943065 7.768019 4.753067 23 C 7.360813 5.196057 4.986833 14.384267 4.326840 24 C 2.448983 6.709297 8.678292 5.391740 5.484771 25 C 6.430917 1.323533 1.353615 11.832924 4.039375 26 C 3.734762 7.909837 9.799194 4.832231 6.781707 27 C 2.828007 6.495689 8.631842 4.832480 5.530428 28 C 4.870182 8.771810 10.742995 3.509818 7.876695 29 C 4.212115 7.515804 9.685656 3.509869 6.824008 30 C 5.063485 8.598199 10.693635 2.592090 7.897693 31 C 6.457880 9.732839 11.845643 1.163535 9.213924 32 H 3.327939 4.925409 5.933547 10.929997 2.141520 33 H 2.999286 2.717540 4.209052 9.418401 2.165571 34 H 4.022732 3.298841 3.917529 11.048321 2.202771 35 H 2.764374 5.292316 7.051417 9.268758 2.819081 36 H 4.039511 5.460189 6.747542 11.021570 2.763149 37 H 3.252158 6.374538 7.830159 10.137817 3.497059 38 H 3.752347 1.945283 4.033725 9.615212 1.929745 39 H 5.199040 3.496123 4.751794 11.357863 2.709178 40 H 7.576642 5.867181 5.274231 15.005308 4.724261 41 H 7.518820 5.168794 5.456933 13.820752 4.711589 42 H 6.403042 3.227061 2.154179 12.973111 3.908247 43 H 3.358837 7.255800 8.682534 7.738171 5.766167 44 H 7.142369 2.102567 2.149672 12.020043 4.873404 45 H 4.093856 8.330797 10.071759 5.636195 7.082064 46 H 2.452297 5.728001 7.917206 5.653431 4.738460 47 H 5.836962 9.733134 11.645966 3.491050 8.862082 48 H 4.845914 7.644462 9.863617 3.491083 7.148679 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060896 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163009 3.070257 1.395394 3.827793 4.486793 17 C 3.560863 3.635363 1.395886 3.611264 4.890553 18 C 3.665174 4.403990 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851632 5.829162 20 C 4.740688 4.792128 2.440265 4.674931 6.151901 21 C 4.803758 2.523866 3.402062 5.991566 5.401022 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074300 5.062672 2.795197 5.183404 6.522050 24 C 4.924530 5.527604 6.982574 5.318036 3.578027 25 C 5.570236 3.465695 4.006470 6.469737 6.135879 26 C 6.153959 6.680179 8.288257 6.583065 4.722114 27 C 5.200640 5.763013 6.971253 5.365782 4.115763 28 C 7.344212 7.806963 9.382602 7.655718 5.970262 29 C 6.562249 7.035163 8.236688 6.632480 5.501281 30 C 7.522311 7.964422 9.362818 7.679861 6.298498 31 C 8.895474 9.287141 10.656588 8.982939 7.708695 32 H 1.094783 2.806551 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617988 34 H 2.745414 1.088793 2.861041 4.219342 3.076896 35 H 2.163962 4.187654 3.522285 1.090995 2.739822 36 H 2.169374 4.235437 2.686741 1.093193 3.442199 37 H 2.165092 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786056 3.728875 39 H 3.745912 3.881396 2.131157 3.614596 4.907355 40 H 5.161783 5.049963 3.426966 5.636456 6.479494 41 H 5.623864 5.704643 3.426534 5.379736 7.006989 42 H 4.969412 2.862400 3.711522 6.238392 5.568259 43 H 4.949662 5.364073 7.153253 5.830694 3.498206 44 H 6.419490 4.448443 4.798528 7.183224 6.978370 45 H 6.339644 6.867058 8.569996 6.883366 4.849153 46 H 4.546929 5.148248 6.111344 4.615973 3.708981 47 H 8.285549 8.718879 10.374732 8.627689 6.868255 48 H 7.027540 7.462776 8.476351 6.967895 6.135384 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620440 6.751669 0.000000 19 C 1.385825 2.786133 7.983541 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439799 4.090484 6.840303 4.147263 4.709986 22 C 6.648504 7.243157 1.373373 8.011343 8.523836 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880878 7.709711 1.467739 9.232349 9.085539 25 C 4.602857 4.080722 7.279524 5.198145 4.728736 26 C 9.106615 9.076541 2.508201 10.473383 10.449401 27 C 8.053420 7.460774 2.478558 9.350505 8.835492 28 C 10.292959 10.057102 3.777476 11.649484 11.440005 29 C 9.369710 8.619469 3.758539 10.646531 9.979853 30 C 10.414126 9.856159 4.267154 11.731507 11.230775 31 C 11.753713 11.065004 5.695683 13.054160 12.426691 32 H 2.755102 3.856963 4.315349 3.989150 4.830246 33 H 4.123337 4.468702 3.612738 5.446804 5.718627 34 H 2.909168 4.161242 4.713610 4.189130 5.156045 35 H 4.550921 3.809538 4.075187 5.572614 4.968509 36 H 3.362237 2.986495 5.339826 4.149046 3.837182 37 H 4.552827 4.616813 4.323549 5.521911 5.572781 38 H 3.982394 2.866212 4.858417 5.029624 4.178671 39 H 3.355141 1.084345 6.524328 3.870426 2.149189 40 H 2.154289 3.869942 8.651535 1.083857 3.414797 41 H 3.846536 2.167049 8.857364 3.404489 1.084607 42 H 3.347969 4.591134 7.109861 3.980634 5.090047 43 H 7.567308 8.279008 2.219687 8.921906 9.548428 44 H 5.483624 4.605691 7.994916 5.958345 5.140062 45 H 9.245786 9.484210 2.740926 10.618021 10.833711 46 H 7.274573 6.487998 2.666023 8.525459 7.850856 47 H 11.234324 11.094274 4.655301 12.600677 12.476554 48 H 9.696999 8.688890 4.628180 10.915245 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853980 0.000000 23 C 4.711898 8.835076 0.000000 24 C 7.860177 2.536349 9.745356 0.000000 25 C 2.089819 7.649746 5.229720 8.000252 0.000000 26 C 8.956389 3.029934 11.059106 1.403614 9.169593 27 C 7.983107 3.768191 9.669887 1.403619 7.768487 28 C 10.003410 4.411562 12.148240 2.425141 10.004786 29 C 9.138961 4.951277 10.892416 2.426002 8.732953 30 C 10.088554 5.212548 12.075854 2.799651 9.808862 31 C 11.323892 6.617401 13.335200 4.228206 10.894715 32 H 4.797846 4.233772 4.857105 5.688929 5.924606 33 H 3.247294 3.775274 6.101369 4.631227 3.889944 34 H 2.645779 4.497508 5.139778 5.981678 4.132600 35 H 6.304804 4.871529 5.719370 4.864121 6.452127 36 H 5.961845 5.803184 4.322958 6.375276 6.415488 37 H 6.876184 4.697761 5.948908 5.370415 7.496880 38 H 3.671119 5.579702 5.075997 5.536518 3.129240 39 H 4.554465 7.206532 3.375029 7.309975 4.103394 40 H 4.637621 8.530732 2.164087 9.965430 5.932723 41 H 5.520025 9.390065 2.146722 9.746113 5.204147 42 H 1.080769 6.922507 4.803411 8.247739 3.149716 43 H 7.584387 1.081201 9.807965 2.945852 8.443416 44 H 3.135163 8.478644 5.778297 8.578852 1.081215 45 H 9.135406 2.738641 11.322596 2.164555 9.573099 46 H 7.325039 4.028993 8.748640 2.148145 7.001200 47 H 10.886293 5.076645 13.148506 3.409853 10.947133 48 H 9.441255 5.892837 11.027364 3.411068 8.806399 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430889 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810329 6.134398 8.076451 7.512759 8.386290 33 H 5.731800 4.911036 6.825698 6.150284 7.008180 34 H 7.024735 6.428031 8.244547 7.740897 8.563092 35 H 6.187767 4.660823 7.125639 5.841457 6.979761 36 H 7.661124 6.340352 8.715498 7.574384 8.680351 37 H 6.510386 5.573830 7.606917 6.818094 7.743801 38 H 6.874866 5.163799 7.721996 6.239811 7.448441 39 H 8.704065 6.881570 9.575428 7.946320 9.241487 40 H 11.149968 10.190619 12.375467 11.514689 12.545629 41 H 11.133068 9.363935 12.047899 10.426391 11.729325 42 H 9.279293 8.531057 10.408246 9.744857 10.622464 43 H 2.927583 4.311139 4.259460 5.312234 5.292630 44 H 9.750868 8.196730 10.477774 9.042705 10.155884 45 H 1.085283 3.406921 2.133554 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323046 3.301018 0.000000 34 H 9.926036 2.578045 1.778475 0.000000 35 H 8.219020 3.061664 4.289491 4.727677 0.000000 36 H 9.955262 2.501204 4.743091 4.520062 1.775665 37 H 9.049666 2.483878 4.905979 4.855763 1.774301 38 H 8.613624 4.033235 2.566673 3.473943 3.486924 39 H 10.381236 4.310300 4.507692 4.621308 3.490968 40 H 13.895275 4.521077 6.125992 4.662534 6.452684 41 H 12.859440 5.808497 6.569964 6.159498 5.525949 42 H 11.905625 4.726899 3.641061 2.544244 6.711930 43 H 6.626655 5.172335 4.590755 5.262999 5.934247 44 H 11.147411 6.857703 4.779904 5.184215 7.047458 45 H 4.583086 6.842656 5.943497 7.047664 6.647592 46 H 4.597651 5.563025 4.412826 5.915763 3.817512 47 H 2.673696 8.957243 7.720625 9.090496 8.141751 48 H 2.673387 8.041586 6.636925 8.267046 6.066417 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983401 4.821881 0.000000 39 H 3.133827 4.672215 2.394669 0.000000 40 H 4.961208 6.180785 6.006826 4.954205 0.000000 41 H 4.505163 6.274352 4.731616 2.501102 4.303187 42 H 6.195806 7.016089 4.496715 5.224897 4.234252 43 H 6.849197 5.674906 6.556679 8.261234 9.376030 44 H 7.091669 8.242647 3.647987 4.460064 6.724190 45 H 7.970123 6.712329 7.409591 9.223233 11.207135 46 H 5.513691 4.974462 4.242831 5.854029 9.416250 47 H 9.700402 8.515537 8.757539 10.637824 13.290356 48 H 7.821890 7.237679 6.324713 7.910417 11.839935 41 42 43 44 45 41 H 0.000000 42 H 5.989805 0.000000 43 H 10.432958 7.587125 0.000000 44 H 5.409301 4.166864 9.274836 0.000000 45 H 11.589698 9.337815 2.281269 10.236739 0.000000 46 H 8.334648 7.935618 4.777567 7.400927 4.298872 47 H 13.105058 11.246542 4.716193 11.429282 2.459458 48 H 10.351877 10.136241 6.332073 8.995825 4.963541 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1770383139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1227794435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2266 83. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001255 -0.000001721 -0.000001410 2 9 0.000000883 -0.000001214 0.000001076 3 9 -0.000000606 0.000000897 0.000002705 4 8 -0.000000504 0.000000797 0.000000614 5 7 0.000000602 -0.000000470 0.000002092 6 7 0.000000140 -0.000000171 -0.000001320 7 7 -0.000000313 0.000000288 0.000002733 8 7 0.000000148 -0.000000374 0.000003940 9 7 -0.000000760 0.000001224 -0.000003421 10 6 -0.000000026 0.000000074 0.000000583 11 6 0.000000230 -0.000000226 -0.000000622 12 6 0.000000469 -0.000000786 0.000001210 13 6 -0.000000078 0.000000279 0.000001165 14 6 -0.000000374 0.000000595 -0.000001229 15 6 0.000000360 -0.000000653 -0.000001175 16 6 0.000000202 -0.000000394 0.000001444 17 6 -0.000000916 0.000001133 0.000001332 18 6 0.000000751 -0.000000631 -0.000001803 19 6 -0.000000039 -0.000000178 0.000001762 20 6 -0.000001018 0.000001321 0.000002062 21 6 0.000000493 -0.000000922 0.000003277 22 6 0.000001157 -0.000001558 -0.000002064 23 6 -0.000000503 0.000000680 0.000002136 24 6 0.000000143 -0.000000315 -0.000002223 25 6 0.000000015 0.000000037 0.000003716 26 6 0.000000432 -0.000000748 -0.000002852 27 6 -0.000000373 0.000000494 -0.000001737 28 6 0.000000334 -0.000000387 -0.000003039 29 6 -0.000000776 0.000000958 -0.000002278 30 6 -0.000000274 0.000000479 -0.000002801 31 6 -0.000000554 0.000000939 -0.000003147 32 1 0.000000495 -0.000000734 -0.000000561 33 1 0.000000543 -0.000000836 0.000000857 34 1 0.000000939 -0.000001347 0.000001151 35 1 -0.000000741 0.000001067 -0.000001322 36 1 -0.000000603 0.000000832 -0.000000899 37 1 -0.000000214 0.000000353 -0.000002090 38 1 -0.000000625 0.000000803 0.000001289 39 1 -0.000001174 0.000001617 0.000001338 40 1 0.000000468 -0.000000683 0.000002005 41 1 -0.000001436 0.000002001 0.000002318 42 1 0.000000985 -0.000001576 0.000003218 43 1 0.000001512 -0.000002117 -0.000002206 44 1 -0.000000608 0.000000725 0.000004252 45 1 0.000001098 -0.000001398 -0.000003049 46 1 -0.000000618 0.000000930 -0.000001452 47 1 0.000000599 -0.000000722 -0.000003579 48 1 -0.000001117 0.000001636 -0.000001998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004252 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000044 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 113 DE= -4.68D-11 DEPred=-1.40D-11 R= 3.35D+00 Trust test= 3.35D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00134 0.00204 0.00364 0.00419 0.00647 Eigenvalues --- 0.00669 0.01020 0.01300 0.01488 0.01543 Eigenvalues --- 0.01822 0.01910 0.01919 0.02050 0.02063 Eigenvalues --- 0.02124 0.02130 0.02163 0.02172 0.02179 Eigenvalues --- 0.02184 0.02197 0.02203 0.02222 0.02235 Eigenvalues --- 0.02245 0.02256 0.02270 0.02285 0.02445 Eigenvalues --- 0.02484 0.02512 0.02767 0.03288 0.04063 Eigenvalues --- 0.04908 0.05163 0.05441 0.05625 0.05665 Eigenvalues --- 0.05683 0.05963 0.06277 0.06550 0.07038 Eigenvalues --- 0.07870 0.08038 0.08894 0.09226 0.12617 Eigenvalues --- 0.14469 0.14909 0.15613 0.15972 0.15999 Eigenvalues --- 0.16000 0.16004 0.16006 0.16014 0.16035 Eigenvalues --- 0.16073 0.16105 0.16181 0.16346 0.17287 Eigenvalues --- 0.17981 0.20364 0.21130 0.21953 0.22108 Eigenvalues --- 0.22569 0.22819 0.23226 0.24016 0.24252 Eigenvalues --- 0.24614 0.24776 0.24989 0.25016 0.25278 Eigenvalues --- 0.25496 0.25822 0.26289 0.26635 0.27701 Eigenvalues --- 0.28255 0.28765 0.30996 0.32146 0.32514 Eigenvalues --- 0.33357 0.33729 0.34342 0.34453 0.34477 Eigenvalues --- 0.34556 0.34754 0.34900 0.35322 0.35343 Eigenvalues --- 0.35373 0.35414 0.35474 0.35550 0.35623 Eigenvalues --- 0.35743 0.35942 0.35994 0.36280 0.36490 Eigenvalues --- 0.38210 0.41222 0.42335 0.42498 0.42660 Eigenvalues --- 0.43599 0.44589 0.45123 0.45902 0.46202 Eigenvalues --- 0.46591 0.46934 0.47296 0.47475 0.47855 Eigenvalues --- 0.49370 0.49519 0.49828 0.50206 0.52516 Eigenvalues --- 0.53399 0.53966 0.55594 0.56833 0.61843 Eigenvalues --- 0.63460 0.66924 1.26244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.70334426D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48460 0.51540 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 0.00000 2.92868 R18 2.89465 0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 -0.00000 0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 -0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 -0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 -0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 -0.00000 0.00000 1.91267 A5 2.26708 -0.00000 -0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 -0.00000 0.00000 0.00000 1.79110 A8 1.79065 -0.00000 -0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 -0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 0.00000 1.90962 A14 1.91537 -0.00000 -0.00000 0.00000 -0.00000 1.91537 A15 1.94105 0.00000 -0.00000 0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 -0.00000 0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 -0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 0.00000 -0.00000 0.00000 0.00000 1.90175 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 -0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 0.00000 1.90663 A27 2.14230 -0.00000 -0.00000 0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 0.00000 2.03462 A30 1.92332 0.00000 0.00000 -0.00000 0.00000 1.92332 A31 1.92853 -0.00000 -0.00000 0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 -0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 -0.00000 -0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 -0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 -0.00000 0.00000 2.04592 A41 2.15533 -0.00000 -0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 -0.00000 -0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 0.00000 -0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 -0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 -0.00000 -0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 -0.00000 0.00000 -0.00000 0.00000 2.09466 A54 1.92665 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.254700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632906 2.627161 2 9 0 -3.562645 -1.018310 1.751367 3 9 0 -6.953612 -0.906261 -1.480898 4 8 0 -0.769908 0.275720 -1.203484 5 7 0 -2.138947 1.986192 0.764087 6 7 0 1.556366 -1.068365 0.257616 7 7 0 -1.855389 2.696722 -0.349242 8 7 0 -3.726567 3.486150 0.631559 9 7 0 8.613729 0.927741 -1.745967 10 6 0 -1.497855 -0.216105 -0.101698 11 6 0 -0.873058 -1.582473 0.305144 12 6 0 -1.381972 0.793747 1.068185 13 6 0 -2.971752 -0.418647 -0.466331 14 6 0 -0.802268 -2.536181 -0.888778 15 6 0 0.489350 -1.405868 0.914313 16 6 0 -3.934342 -0.803534 0.467696 17 6 0 -3.417779 -0.208106 -1.772175 18 6 0 2.655959 -0.964145 1.077936 19 6 0 -5.274487 -0.974056 0.158755 20 6 0 -4.752329 -0.368039 -2.134227 21 6 0 -3.261094 2.458881 1.325346 22 6 0 2.411910 -1.233572 2.402324 23 6 0 -5.660337 -0.748622 -1.156078 24 6 0 3.943104 -0.572113 0.491569 25 6 0 -2.836273 3.584668 -0.383302 26 6 0 5.139615 -0.645025 1.221759 27 6 0 3.982983 -0.109308 -0.832957 28 6 0 6.342533 -0.258817 0.652485 29 6 0 5.180517 0.278059 -1.414082 30 6 0 6.367941 0.206262 -0.671334 31 6 0 7.605677 0.603726 -1.263619 32 1 0 -1.531018 -2.008842 1.069243 33 1 0 -0.331483 1.063788 1.198743 34 1 0 -1.765597 0.383493 2.000920 35 1 0 -0.133806 -2.135189 -1.652084 36 1 0 -1.794017 -2.674810 -1.327283 37 1 0 -0.424448 -3.511199 -0.570295 38 1 0 -0.985481 1.225363 -1.277946 39 1 0 -2.686372 0.083330 -2.517771 40 1 0 -5.988713 -1.269666 0.918520 41 1 0 -5.088767 -0.202647 -3.151982 42 1 0 -3.687206 2.036008 2.224049 43 1 0 3.095208 -1.209213 3.239883 44 1 0 -2.900734 4.328105 -1.165716 45 1 0 5.137243 -1.017408 2.241153 46 1 0 3.057538 -0.055995 -1.396265 47 1 0 7.264159 -0.319554 1.222255 48 1 0 5.204181 0.637841 -2.437779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545651 4.266736 6.301764 0.000000 5 N 4.998348 3.468238 6.048738 2.944710 0.000000 6 N 2.562172 5.332736 8.687257 3.058256 4.821014 7 N 5.869799 4.596602 6.344605 2.787338 1.350837 8 N 7.094572 4.644460 5.845474 4.734562 2.188144 9 N 9.345231 12.817275 15.677242 9.421893 11.092373 10 C 3.815784 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395721 3.814246 12 C 3.593741 2.916440 6.358539 2.409037 1.444788 13 C 4.998381 2.372116 4.137913 2.423562 2.826790 14 C 3.952741 4.110229 6.391109 2.829641 4.997052 15 C 1.749184 4.155661 7.834815 2.983041 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233251 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255196 9.944589 4.298687 5.638627 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557673 21 C 5.883998 3.516147 5.730085 4.167395 1.340768 22 C 1.712529 6.013767 10.143942 5.040217 5.810423 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623808 11.078840 5.079814 6.603828 25 C 7.016578 5.125606 6.190771 3.986439 2.087555 26 C 4.702765 8.726349 12.394303 6.453840 7.753079 27 C 4.966844 8.027547 10.984720 4.782836 6.664811 28 C 6.077139 9.994845 13.481765 7.370019 8.774283 29 C 6.285551 9.388478 12.191971 5.954151 7.825388 30 C 6.759511 10.294930 13.392418 7.157995 8.808844 31 C 8.184059 11.681291 14.638995 8.382222 10.048906 32 H 2.797432 2.360922 6.092900 3.311163 4.052530 33 H 3.241588 3.883418 7.410409 2.565924 2.075255 34 H 3.293322 2.292752 6.379814 3.357263 2.058590 35 H 4.400728 4.958612 6.931762 2.533446 5.181144 36 H 4.822405 3.917923 5.456444 3.125660 5.120326 37 H 3.893454 4.631726 7.088362 3.855000 5.911124 38 H 5.145161 4.566462 6.340631 0.976646 2.465612 39 H 6.426971 4.495221 4.501525 2.331780 3.832904 40 H 6.972901 2.577328 2.611570 5.841835 5.044319 41 H 8.347079 5.199730 2.601008 4.762145 5.369176 42 H 5.780781 3.093186 5.749173 4.832931 2.128633 43 H 2.449400 6.824891 11.106590 6.073522 6.613363 44 H 7.958267 6.126309 6.627499 4.578610 3.128740 45 H 4.435313 8.713663 12.651276 6.959320 8.009137 46 H 4.893347 7.393271 10.047549 3.846628 5.986744 47 H 6.780769 10.862224 14.484346 8.413370 9.692512 48 H 7.109453 9.856420 12.292754 6.111003 8.123517 6 7 8 9 10 6 N 0.000000 7 N 5.117053 0.000000 8 N 6.985186 2.255322 0.000000 9 N 7.602970 10.708995 12.825014 0.000000 10 C 3.191194 2.945110 4.383095 10.308062 0.000000 11 C 2.483680 4.438999 5.825805 10.025336 1.556551 12 C 3.571879 2.419616 3.596777 10.385156 1.549792 13 C 4.631424 3.311420 4.125839 11.733439 1.531781 14 C 3.005305 5.365020 6.865233 10.069485 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501104 4.152256 4.297838 12.858915 2.570165 17 C 5.440792 3.592190 4.418237 12.085033 2.544930 18 C 1.375824 5.982562 7.793653 6.859205 4.382382 19 C 6.832219 5.042113 4.744790 14.146637 3.860735 20 C 6.783141 4.579431 4.853507 13.434332 3.840033 21 C 6.065429 2.199277 1.324117 12.360775 3.507280 22 C 2.314956 6.420917 7.943066 7.768021 4.753065 23 C 7.360813 5.196057 4.986824 14.384266 4.326840 24 C 2.448983 6.709305 8.678304 5.391741 5.484774 25 C 6.430923 1.323533 1.353615 11.832948 4.039374 26 C 3.734764 7.909830 9.799190 4.832231 6.781705 27 C 2.828004 6.495720 8.631877 4.832480 5.530437 28 C 4.870183 8.771807 10.742998 3.509818 7.876694 29 C 4.212113 7.515836 9.685693 3.509869 6.824016 30 C 5.063484 8.598214 10.693657 2.592090 7.897697 31 C 6.457880 9.732856 11.845667 1.163535 9.213929 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999295 2.717539 4.209053 9.418420 2.165571 34 H 4.022740 3.298841 3.917529 11.048338 2.202771 35 H 2.764372 5.292316 7.051412 9.268750 2.819080 36 H 4.039510 5.460191 6.747535 11.021563 2.763150 37 H 3.252153 6.374538 7.830155 10.137803 3.497059 38 H 3.752349 1.945283 4.033723 9.615220 1.929745 39 H 5.199039 3.496122 4.751786 11.357861 2.709179 40 H 7.576644 5.867182 5.274224 15.005312 4.724261 41 H 7.518818 5.168794 5.456923 13.820747 4.711589 42 H 6.403049 3.227062 2.154179 12.973137 3.908244 43 H 3.358837 7.255795 8.682535 7.738174 5.766165 44 H 7.142374 2.102567 2.149672 12.020067 4.873403 45 H 4.093860 8.330775 10.071740 5.636195 7.082059 46 H 2.452292 5.728050 7.917256 5.653431 4.738475 47 H 5.836964 9.733123 11.645959 3.491050 8.862079 48 H 4.845911 7.644508 9.863669 3.491083 7.148692 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892028 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827790 4.486794 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403995 5.861182 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851629 5.829163 20 C 4.740688 4.792128 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402057 5.991562 5.401024 22 C 3.912916 4.503720 6.154437 4.781117 2.437232 23 C 5.074299 5.062672 2.795197 5.183401 6.522050 24 C 4.924530 5.527612 6.982575 5.318033 3.578027 25 C 5.570235 3.465695 4.006467 6.469735 6.135879 26 C 6.153961 6.680176 8.288255 6.583070 4.722116 27 C 5.200637 5.763037 6.971258 5.365767 4.115762 28 C 7.344213 7.806964 9.382601 7.655721 5.970263 29 C 6.562247 7.035186 8.236693 6.632465 5.501280 30 C 7.522310 7.964435 9.362820 7.679854 6.298498 31 C 8.895473 9.287156 10.656591 8.982932 7.708695 32 H 1.094783 2.806550 2.638640 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187978 2.617989 34 H 2.745414 1.088793 2.861042 4.219342 3.076899 35 H 2.163962 4.187655 3.522281 1.090995 2.739823 36 H 2.169374 4.235438 2.686739 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786057 3.728874 39 H 3.745913 3.881396 2.131157 3.614596 4.907355 40 H 5.161783 5.049963 3.426966 5.636452 6.479496 41 H 5.623864 5.704642 3.426534 5.379735 7.006989 42 H 4.969409 2.862400 3.711515 6.238387 5.568261 43 H 4.949662 5.364072 7.153252 5.830695 3.498206 44 H 6.419489 4.448443 4.798525 7.183222 6.978369 45 H 6.339649 6.867045 8.569993 6.883380 4.849156 46 H 4.546924 5.148284 6.111352 4.615947 3.708978 47 H 8.285551 8.718874 10.374729 8.627696 6.868257 48 H 7.027536 7.462809 8.476359 6.967873 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620442 6.751668 0.000000 19 C 1.385825 2.786133 7.983543 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439793 4.090478 6.840309 4.147257 4.709979 22 C 6.648506 7.243155 1.373373 8.011345 8.523835 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880880 7.709710 1.467739 9.232351 9.085538 25 C 4.602854 4.080717 7.279528 5.198141 4.728731 26 C 9.106615 9.076538 2.508201 10.473383 10.449398 27 C 8.053427 7.460776 2.478558 9.350510 8.835492 28 C 10.292960 10.057099 3.777476 11.649485 11.440002 29 C 9.369716 8.619471 3.758539 10.646535 9.979853 30 C 10.414130 9.856158 4.267155 11.731510 11.230773 31 C 11.753717 11.065003 5.695684 13.054163 12.426689 32 H 2.755103 3.856965 4.315350 3.989151 4.830248 33 H 4.123338 4.468701 3.612744 5.446804 5.718626 34 H 2.909168 4.161242 4.713616 4.189131 5.156045 35 H 4.550917 3.809534 4.075187 5.572608 4.968504 36 H 3.362233 2.986496 5.339826 4.149041 3.837181 37 H 4.552826 4.616813 4.323547 5.521909 5.572781 38 H 3.982395 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651538 1.083857 3.414797 41 H 3.846535 2.167049 8.857363 3.404489 1.084607 42 H 3.347962 4.591127 7.109869 3.980626 5.090038 43 H 7.567309 8.279006 2.219687 8.921908 9.548427 44 H 5.483621 4.605686 7.994919 5.958342 5.140057 45 H 9.245785 9.484206 2.740927 10.618021 10.833709 46 H 7.274582 6.488002 2.666022 8.525465 7.850858 47 H 11.234323 11.094270 4.655302 12.600676 12.476550 48 H 9.697007 8.688892 4.628180 10.915250 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711891 8.835076 0.000000 24 C 7.860189 2.536349 9.745356 0.000000 25 C 2.089819 7.649743 5.229716 8.000261 0.000000 26 C 8.956387 3.029934 11.059105 1.403614 9.169586 27 C 7.983140 3.768193 9.669889 1.403619 7.768520 28 C 10.003413 4.411562 12.148239 2.425141 10.004785 29 C 9.138995 4.951279 10.892417 2.426003 8.732988 30 C 10.088574 5.212550 12.075854 2.799651 9.808880 31 C 11.323915 6.617403 13.335199 4.228206 10.894737 32 H 4.797843 4.233772 4.857106 5.688929 5.924604 33 H 3.247296 3.775272 6.101368 4.631238 3.889945 34 H 2.645779 4.497509 5.139778 5.981687 4.132600 35 H 6.304800 4.871531 5.719364 4.864119 6.452124 36 H 5.961840 5.803185 4.322954 6.375274 6.415485 37 H 6.876181 4.697762 5.948907 5.370409 7.496878 38 H 3.671118 5.579697 5.075997 5.536520 3.129239 39 H 4.554459 7.206529 3.375028 7.309972 4.103388 40 H 4.637616 8.530735 2.164087 9.965433 5.932721 41 H 5.520017 9.390063 2.146722 9.746111 5.204141 42 H 1.080769 6.922511 4.803402 8.247752 3.149717 43 H 7.584388 1.081201 9.807966 2.945853 8.443413 44 H 3.135163 8.478641 5.778292 8.578861 1.081215 45 H 9.135390 2.738638 11.322594 2.164555 9.573077 46 H 7.325085 4.028995 8.748643 2.148144 7.001251 47 H 10.886288 5.076644 13.148504 3.409853 10.947122 48 H 9.441302 5.892840 11.027365 3.411068 8.806450 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810331 6.134395 8.076453 7.512757 8.386289 33 H 5.731796 4.911067 6.825700 6.150314 7.008197 34 H 7.024734 6.428054 8.244550 7.740920 8.563106 35 H 6.187774 4.660807 7.125643 5.841442 6.979755 36 H 7.661129 6.340339 8.715501 7.574371 8.680346 37 H 6.510393 5.573805 7.606919 6.818070 7.743789 38 H 6.874859 5.163816 7.721991 6.239828 7.448447 39 H 8.704061 6.881571 9.575423 7.946320 9.241484 40 H 11.149969 10.190624 12.375469 11.514694 12.545632 41 H 11.133064 9.363934 12.047895 10.426388 11.729321 42 H 9.279294 8.531088 10.408252 9.744890 10.622485 43 H 2.927581 4.311143 4.259460 5.312238 5.292633 44 H 9.750860 8.196763 10.477772 9.042742 10.155902 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323064 3.301017 0.000000 34 H 9.926051 2.578044 1.778475 0.000000 35 H 8.219013 3.061664 4.289493 4.727677 0.000000 36 H 9.955256 2.501203 4.743092 4.520061 1.775665 37 H 9.049653 2.483879 4.905980 4.855764 1.774301 38 H 8.613631 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310302 4.507691 4.621309 3.490965 40 H 13.895279 4.521078 6.125993 4.662535 6.452679 41 H 12.859436 5.808499 6.569964 6.159498 5.525944 42 H 11.905649 4.726895 3.641063 2.544244 6.711925 43 H 6.626659 5.172336 4.590752 5.263000 5.934249 44 H 11.147433 6.857701 4.779904 5.184215 7.047455 45 H 4.583086 6.842661 5.943480 7.047654 6.647608 46 H 4.597652 5.563020 4.412872 5.915796 3.817482 47 H 2.673696 8.957245 7.720620 9.090494 8.141760 48 H 2.673387 8.041582 6.636965 8.267076 6.066393 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983404 4.821882 0.000000 39 H 3.133831 4.672216 2.394669 0.000000 40 H 4.961202 6.180783 6.006826 4.954205 0.000000 41 H 4.505163 6.274352 4.731615 2.501101 4.303187 42 H 6.195798 7.016084 4.496713 5.224890 4.234244 43 H 6.849197 5.674908 6.556673 8.261231 9.376034 44 H 7.091667 8.242645 3.647986 4.460058 6.724188 45 H 7.970137 6.712350 7.409577 9.223228 11.207135 46 H 5.513668 4.974423 4.242862 5.854032 9.416256 47 H 9.700409 8.515546 8.757530 10.637819 13.290357 48 H 7.821869 7.237645 6.324738 7.910418 11.839941 41 42 43 44 45 41 H 0.000000 42 H 5.989797 0.000000 43 H 10.432956 7.587129 0.000000 44 H 5.409294 4.166864 9.274833 0.000000 45 H 11.589695 9.337801 2.281261 10.236715 0.000000 46 H 8.334647 7.935661 4.777573 7.400979 4.298872 47 H 13.105053 11.246540 4.716192 11.429269 2.459457 48 H 10.351874 10.136285 6.332079 8.995879 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769935811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1227346927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2757. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2252 2099. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2757. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1518 836. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001261 -0.000001732 -0.000001393 2 9 0.000000839 -0.000001199 0.000000999 3 9 -0.000000683 0.000000883 0.000002683 4 8 -0.000000545 0.000000782 0.000000583 5 7 0.000000368 -0.000000526 0.000002314 6 7 0.000000147 -0.000000162 -0.000001396 7 7 -0.000000204 0.000000179 0.000002680 8 7 0.000000277 -0.000000466 0.000004043 9 7 -0.000000804 0.000001236 -0.000003397 10 6 -0.000000046 0.000000037 0.000000566 11 6 0.000000167 -0.000000222 -0.000000594 12 6 0.000000491 -0.000000724 0.000001195 13 6 -0.000000221 0.000000252 0.000001163 14 6 -0.000000382 0.000000557 -0.000001257 15 6 0.000000455 -0.000000617 -0.000001135 16 6 0.000000247 -0.000000371 0.000001354 17 6 -0.000000809 0.000001112 0.000001494 18 6 0.000000516 -0.000000698 -0.000001829 19 6 0.000000109 -0.000000173 0.000001861 20 6 -0.000000989 0.000001338 0.000002003 21 6 0.000000604 -0.000000926 0.000003182 22 6 0.000001147 -0.000001569 -0.000001938 23 6 -0.000000520 0.000000684 0.000002187 24 6 0.000000211 -0.000000302 -0.000002200 25 6 -0.000000206 0.000000211 0.000003718 26 6 0.000000630 -0.000000762 -0.000002802 27 6 -0.000000354 0.000000594 -0.000001933 28 6 0.000000332 -0.000000360 -0.000003170 29 6 -0.000000619 0.000000974 -0.000002186 30 6 -0.000000300 0.000000493 -0.000002809 31 6 -0.000000661 0.000000870 -0.000003102 32 1 0.000000530 -0.000000732 -0.000000579 33 1 0.000000560 -0.000000808 0.000000880 34 1 0.000000940 -0.000001350 0.000001115 35 1 -0.000000735 0.000001073 -0.000001319 36 1 -0.000000585 0.000000838 -0.000000892 37 1 -0.000000218 0.000000356 -0.000002082 38 1 -0.000000604 0.000000806 0.000001290 39 1 -0.000001169 0.000001611 0.000001337 40 1 0.000000451 -0.000000682 0.000001995 41 1 -0.000001462 0.000002002 0.000002277 42 1 0.000001030 -0.000001519 0.000003099 43 1 0.000001537 -0.000002111 -0.000002208 44 1 -0.000000583 0.000000717 0.000004235 45 1 0.000001068 -0.000001435 -0.000003035 46 1 -0.000000646 0.000000936 -0.000001438 47 1 0.000000570 -0.000000741 -0.000003584 48 1 -0.000001142 0.000001641 -0.000001976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004235 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000010 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 114 DE= -3.18D-12 DEPred=-1.25D-11 R= 2.54D-01 Trust test= 2.54D-01 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00172 0.00239 0.00333 0.00385 0.00640 Eigenvalues --- 0.00670 0.01020 0.01249 0.01488 0.01541 Eigenvalues --- 0.01823 0.01908 0.01918 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02177 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02233 Eigenvalues --- 0.02245 0.02256 0.02270 0.02282 0.02443 Eigenvalues --- 0.02482 0.02512 0.02765 0.03299 0.04062 Eigenvalues --- 0.04908 0.05150 0.05436 0.05619 0.05665 Eigenvalues --- 0.05683 0.05967 0.06285 0.06534 0.07049 Eigenvalues --- 0.07870 0.08036 0.08898 0.09222 0.12522 Eigenvalues --- 0.14155 0.14908 0.15566 0.15971 0.15996 Eigenvalues --- 0.16000 0.16004 0.16006 0.16014 0.16037 Eigenvalues --- 0.16066 0.16099 0.16173 0.16336 0.17287 Eigenvalues --- 0.17968 0.20361 0.21106 0.21931 0.22056 Eigenvalues --- 0.22531 0.22815 0.23166 0.23944 0.24241 Eigenvalues --- 0.24576 0.24777 0.24988 0.25018 0.25275 Eigenvalues --- 0.25489 0.25819 0.26303 0.26585 0.27639 Eigenvalues --- 0.28266 0.28756 0.30989 0.32136 0.32446 Eigenvalues --- 0.33346 0.33693 0.34325 0.34453 0.34457 Eigenvalues --- 0.34554 0.34762 0.34900 0.35293 0.35342 Eigenvalues --- 0.35373 0.35408 0.35473 0.35549 0.35594 Eigenvalues --- 0.35734 0.35934 0.35989 0.36287 0.36475 Eigenvalues --- 0.38136 0.41152 0.42134 0.42337 0.42706 Eigenvalues --- 0.43617 0.44616 0.45140 0.45901 0.46176 Eigenvalues --- 0.46584 0.46801 0.47233 0.47455 0.47829 Eigenvalues --- 0.49279 0.49492 0.49815 0.50074 0.52476 Eigenvalues --- 0.53444 0.53933 0.55561 0.56847 0.61908 Eigenvalues --- 0.63389 0.66780 1.26176 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.02983516D-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= 1.71676594D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 -0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 -0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 0.00000 0.00000 -0.00000 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1.20573 D48 -3.05714 0.00000 0.00000 0.00000 0.00000 -3.05714 D49 0.07309 0.00000 0.00000 0.00000 0.00000 0.07309 D50 1.15562 0.00000 0.00000 0.00000 0.00000 1.15562 D51 -1.99733 0.00000 0.00000 0.00000 0.00000 -1.99733 D52 -0.95590 -0.00000 0.00000 0.00000 0.00000 -0.95590 D53 2.17433 -0.00000 0.00000 0.00000 0.00000 2.17433 D54 1.11578 0.00000 0.00000 0.00000 0.00000 1.11578 D55 -0.98279 0.00000 0.00000 0.00000 0.00000 -0.98278 D56 -3.07506 0.00000 0.00000 0.00000 0.00000 -3.07506 D57 -1.05358 -0.00000 0.00000 0.00000 0.00000 -1.05358 D58 3.13104 -0.00000 0.00000 0.00000 0.00000 3.13104 D59 1.03877 -0.00000 0.00000 0.00000 0.00000 1.03877 D60 -3.12177 0.00000 0.00000 0.00000 0.00000 -3.12177 D61 1.06285 0.00000 0.00000 0.00000 0.00000 1.06285 D62 -1.02942 0.00000 0.00000 0.00000 0.00000 -1.02942 D63 1.87914 0.00000 0.00000 0.00000 0.00000 1.87915 D64 -1.25135 0.00000 0.00000 0.00000 0.00000 -1.25134 D65 -2.23767 0.00000 0.00000 0.00000 0.00000 -2.23766 D66 0.91503 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.680278D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632913 2.627160 2 9 0 -3.562643 -1.018306 1.751370 3 9 0 -6.953614 -0.906259 -1.480892 4 8 0 -0.769909 0.275714 -1.203488 5 7 0 -2.138943 1.986192 0.764081 6 7 0 1.556365 -1.068367 0.257616 7 7 0 -1.855385 2.696719 -0.349250 8 7 0 -3.726558 3.486154 0.631555 9 7 0 8.613725 0.927755 -1.745962 10 6 0 -1.497855 -0.216108 -0.101700 11 6 0 -0.873059 -1.582476 0.305144 12 6 0 -1.381969 0.793746 1.068181 13 6 0 -2.971752 -0.418648 -0.466330 14 6 0 -0.802270 -2.536185 -0.888777 15 6 0 0.489349 -1.405871 0.914313 16 6 0 -3.934342 -0.803532 0.467698 17 6 0 -3.417780 -0.208110 -1.772175 18 6 0 2.655958 -0.964148 1.077936 19 6 0 -5.274487 -0.974052 0.158759 20 6 0 -4.752331 -0.368041 -2.134224 21 6 0 -3.261086 2.458886 1.325342 22 6 0 2.411910 -1.233578 2.402324 23 6 0 -5.660338 -0.748621 -1.156074 24 6 0 3.943102 -0.572113 0.491570 25 6 0 -2.836267 3.584667 -0.383309 26 6 0 5.139615 -0.645034 1.221757 27 6 0 3.982980 -0.109297 -0.832952 28 6 0 6.342533 -0.258823 0.652484 29 6 0 5.180513 0.278073 -1.414076 30 6 0 6.367938 0.206268 -0.671331 31 6 0 7.605674 0.603737 -1.263614 32 1 0 -1.531020 -2.008843 1.069244 33 1 0 -0.331479 1.063786 1.198737 34 1 0 -1.765593 0.383494 2.000916 35 1 0 -0.133807 -2.135196 -1.652083 36 1 0 -1.794019 -2.674813 -1.327282 37 1 0 -0.424452 -3.511203 -0.570291 38 1 0 -0.985481 1.225357 -1.277951 39 1 0 -2.686375 0.083324 -2.517773 40 1 0 -5.988713 -1.269660 0.918525 41 1 0 -5.088771 -0.202652 -3.151980 42 1 0 -3.687197 2.036015 2.224048 43 1 0 3.095208 -1.209219 3.239882 44 1 0 -2.900728 4.328103 -1.165725 45 1 0 5.137243 -1.017427 2.241148 46 1 0 3.057533 -0.055977 -1.396258 47 1 0 7.264159 -0.319566 1.222252 48 1 0 5.204176 0.637866 -2.437770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545654 4.266736 6.301764 0.000000 5 N 4.998351 3.468238 6.048739 2.944710 0.000000 6 N 2.562172 5.332734 8.687257 3.058256 4.821010 7 N 5.869803 4.596602 6.344604 2.787337 1.350837 8 N 7.094575 4.644461 5.845478 4.734563 2.188144 9 N 9.345231 12.817271 15.677242 9.421890 11.092361 10 C 3.815786 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395721 3.814246 12 C 3.593744 2.916440 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952739 4.110230 6.391111 2.829641 4.997052 15 C 1.749184 4.155660 7.834815 2.983042 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233252 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255194 9.944588 4.298688 5.638624 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557674 21 C 5.884000 3.516148 5.730089 4.167396 1.340768 22 C 1.712529 6.013765 10.143941 5.040219 5.810423 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623805 11.078840 5.079814 6.603822 25 C 7.016582 5.125606 6.190772 3.986440 2.087555 26 C 4.702765 8.726347 12.394303 6.453841 7.753078 27 C 4.966844 8.027543 10.984720 4.782832 6.664797 28 C 6.077139 9.994842 13.481765 7.370019 8.774279 29 C 6.285550 9.388473 12.191971 5.954147 7.825373 30 C 6.759511 10.294926 13.392418 7.157994 8.808834 31 C 8.184059 11.681287 14.638995 8.382219 10.048895 32 H 2.797432 2.360922 6.092899 3.311163 4.052530 33 H 3.241592 3.883418 7.410409 2.565924 2.075255 34 H 3.293324 2.292751 6.379813 3.357263 2.058590 35 H 4.400726 4.958614 6.931765 2.533446 5.181145 36 H 4.822403 3.917925 5.456446 3.125658 5.120326 37 H 3.893451 4.631727 7.088363 3.854999 5.911124 38 H 5.145165 4.566462 6.340630 0.976646 2.465612 39 H 6.426972 4.495221 4.501525 2.331780 3.832904 40 H 6.972899 2.577328 2.611570 5.841835 5.044319 41 H 8.347079 5.199730 2.601008 4.762145 5.369177 42 H 5.780782 3.093189 5.749177 4.832932 2.128633 43 H 2.449400 6.824889 11.106590 6.073524 6.613363 44 H 7.958271 6.126309 6.627501 4.578611 3.128740 45 H 4.435313 8.713663 12.651276 6.959323 8.009141 46 H 4.893347 7.393266 10.047548 3.846621 5.986726 47 H 6.780769 10.862222 14.484346 8.413372 9.692511 48 H 7.109452 9.856415 12.292754 6.110998 8.123498 6 7 8 9 10 6 N 0.000000 7 N 5.117050 0.000000 8 N 6.985182 2.255322 0.000000 9 N 7.602970 10.708982 12.824998 0.000000 10 C 3.191193 2.945110 4.383096 10.308058 0.000000 11 C 2.483680 4.438998 5.825806 10.025336 1.556551 12 C 3.571874 2.419616 3.596777 10.385146 1.549792 13 C 4.631423 3.311419 4.125842 11.733437 1.531781 14 C 3.005306 5.365019 6.865235 10.069489 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501103 4.152255 4.297840 12.858912 2.570165 17 C 5.440792 3.592189 4.418240 12.085032 2.544930 18 C 1.375824 5.982560 7.793649 6.859204 4.382381 19 C 6.832218 5.042112 4.744793 14.146635 3.860735 20 C 6.783141 4.579430 4.853511 13.434332 3.840033 21 C 6.065425 2.199277 1.324117 12.360761 3.507282 22 C 2.314956 6.420919 7.943065 7.768020 4.753066 23 C 7.360813 5.196057 4.986827 14.384265 4.326840 24 C 2.448983 6.709300 8.678296 5.391741 5.484772 25 C 6.430919 1.323533 1.353615 11.832933 4.039374 26 C 3.734764 7.909829 9.799188 4.832231 6.781705 27 C 2.828005 6.495706 8.631861 4.832480 5.530433 28 C 4.870183 8.771805 10.742992 3.509818 7.876693 29 C 4.212114 7.515821 9.685675 3.509869 6.824012 30 C 5.063484 8.598205 10.693644 2.592090 7.897694 31 C 6.457880 9.732845 11.845653 1.163535 9.213926 32 H 3.327939 4.925409 5.933545 10.929997 2.141520 33 H 2.999290 2.717540 4.209053 9.418409 2.165571 34 H 4.022735 3.298841 3.917529 11.048328 2.202771 35 H 2.764373 5.292316 7.051414 9.268754 2.819080 36 H 4.039511 5.460190 6.747538 11.021567 2.763150 37 H 3.252156 6.374538 7.830157 10.137810 3.497059 38 H 3.752348 1.945283 4.033724 9.615214 1.929745 39 H 5.199040 3.496122 4.751790 11.357861 2.709178 40 H 7.576643 5.867181 5.274227 15.005310 4.724261 41 H 7.518819 5.168794 5.456927 13.820749 4.711589 42 H 6.403045 3.227062 2.154179 12.973122 3.908245 43 H 3.358837 7.255797 8.682534 7.738173 5.766166 44 H 7.142371 2.102566 2.149672 12.020053 4.873403 45 H 4.093859 8.330780 10.071743 5.636195 7.082060 46 H 2.452293 5.728030 7.917236 5.653431 4.738469 47 H 5.836963 9.733123 11.645957 3.491050 8.862079 48 H 4.845912 7.644488 9.863646 3.491083 7.148686 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827791 4.486793 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403992 5.861182 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851631 5.829162 20 C 4.740688 4.792128 2.440265 4.674930 6.151900 21 C 4.803757 2.523866 3.402059 5.991564 5.401023 22 C 3.912916 4.503720 6.154437 4.781117 2.437232 23 C 5.074299 5.062672 2.795197 5.183403 6.522050 24 C 4.924530 5.527607 6.982574 5.318035 3.578027 25 C 5.570235 3.465695 4.006468 6.469735 6.135879 26 C 6.153960 6.680175 8.288255 6.583070 4.722115 27 C 5.200638 5.763026 6.971256 5.365773 4.115762 28 C 7.344213 7.806961 9.382600 7.655721 5.970263 29 C 6.562248 7.035175 8.236690 6.632472 5.501280 30 C 7.522310 7.964427 9.362818 7.679858 6.298498 31 C 8.895473 9.287147 10.656588 8.982936 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617988 34 H 2.745414 1.088793 2.861042 4.219342 3.076897 35 H 2.163962 4.187654 3.522283 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786057 3.728875 39 H 3.745913 3.881396 2.131157 3.614596 4.907355 40 H 5.161783 5.049963 3.426966 5.636454 6.479495 41 H 5.623864 5.704643 3.426534 5.379736 7.006989 42 H 4.969411 2.862400 3.711518 6.238389 5.568260 43 H 4.949662 5.364072 7.153253 5.830695 3.498206 44 H 6.419489 4.448443 4.798525 7.183222 6.978369 45 H 6.339647 6.867047 8.569993 6.883377 4.849155 46 H 4.546925 5.148269 6.111349 4.615956 3.708979 47 H 8.285551 8.718873 10.374729 8.627695 6.868256 48 H 7.027537 7.462794 8.476355 6.967881 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620441 6.751668 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439796 4.090481 6.840305 4.147260 4.709982 22 C 6.648505 7.243156 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880879 7.709710 1.467739 9.232349 9.085538 25 C 4.602855 4.080719 7.279525 5.198142 4.728733 26 C 9.106614 9.076538 2.508201 10.473383 10.449399 27 C 8.053424 7.460775 2.478558 9.350507 8.835492 28 C 10.292959 10.057100 3.777476 11.649484 11.440003 29 C 9.369713 8.619470 3.758539 10.646532 9.979853 30 C 10.414127 9.856158 4.267154 11.731508 11.230773 31 C 11.753715 11.065002 5.695683 13.054161 12.426689 32 H 2.755102 3.856963 4.315350 3.989151 4.830247 33 H 4.123338 4.468701 3.612740 5.446804 5.718627 34 H 2.909168 4.161242 4.713612 4.189131 5.156045 35 H 4.550919 3.809536 4.075187 5.572611 4.968507 36 H 3.362235 2.986496 5.339826 4.149043 3.837181 37 H 4.552827 4.616813 4.323549 5.521910 5.572781 38 H 3.982394 2.866211 4.858417 5.029624 4.178670 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651536 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347965 4.591130 7.109864 3.980630 5.090043 43 H 7.567308 8.279007 2.219687 8.921907 9.548428 44 H 5.483622 4.605687 7.994916 5.958342 5.140058 45 H 9.245784 9.484207 2.740926 10.618020 10.833710 46 H 7.274578 6.488000 2.666022 8.525462 7.850857 47 H 11.234322 11.094271 4.655302 12.600675 12.476551 48 H 9.697003 8.688891 4.628180 10.915247 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711894 8.835076 0.000000 24 C 7.860182 2.536349 9.745356 0.000000 25 C 2.089819 7.649744 5.229717 8.000255 0.000000 26 C 8.956384 3.029934 11.059105 1.403614 9.169585 27 C 7.983125 3.768193 9.669888 1.403619 7.768505 28 C 10.003408 4.411562 12.148239 2.425141 10.004781 29 C 9.138979 4.951278 10.892416 2.426002 8.732972 30 C 10.088562 5.212549 12.075853 2.799651 9.808869 31 C 11.323901 6.617402 13.335199 4.228206 10.894724 32 H 4.797845 4.233772 4.857105 5.688929 5.924604 33 H 3.247295 3.775273 6.101369 4.631231 3.889945 34 H 2.645779 4.497508 5.139778 5.981682 4.132600 35 H 6.304802 4.871530 5.719367 4.864120 6.452125 36 H 5.961842 5.803185 4.322956 6.375275 6.415486 37 H 6.876182 4.697762 5.948908 5.370413 7.496879 38 H 3.671118 5.579699 5.075997 5.536518 3.129239 39 H 4.554462 7.206530 3.375028 7.309973 4.103390 40 H 4.637618 8.530734 2.164087 9.965431 5.932721 41 H 5.520021 9.390064 2.146722 9.746111 5.204143 42 H 1.080769 6.922508 4.803406 8.247744 3.149717 43 H 7.584387 1.081201 9.807965 2.945853 8.443415 44 H 3.135163 8.478643 5.778294 8.578855 1.081215 45 H 9.135392 2.738639 11.322595 2.164555 9.573082 46 H 7.325066 4.028995 8.748642 2.148144 7.001231 47 H 10.886285 5.076644 13.148504 3.409853 10.947121 48 H 9.441281 5.892839 11.027364 3.411068 8.806427 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134396 8.076452 7.512758 8.386289 33 H 5.731794 4.911053 6.825695 6.150300 7.008187 34 H 7.024732 6.428043 8.244546 7.740909 8.563098 35 H 6.187772 4.660813 7.125643 5.841448 6.979758 36 H 7.661129 6.340344 8.715501 7.574376 8.680349 37 H 6.510393 5.573815 7.606921 6.818081 7.743796 38 H 6.874860 5.163809 7.721991 6.239820 7.448442 39 H 8.704062 6.881570 9.575425 7.946319 9.241485 40 H 11.149968 10.190622 12.375467 11.514691 12.545630 41 H 11.133066 9.363934 12.047896 10.426389 11.729323 42 H 9.279290 8.531074 10.408245 9.744874 10.622473 43 H 2.927582 4.311142 4.259460 5.312237 5.292632 44 H 9.750860 8.196748 10.477769 9.042724 10.155891 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323053 3.301017 0.000000 34 H 9.926042 2.578045 1.778475 0.000000 35 H 8.219016 3.061664 4.289491 4.727677 0.000000 36 H 9.955259 2.501204 4.743092 4.520061 1.775665 37 H 9.049660 2.483879 4.905980 4.855763 1.774301 38 H 8.613626 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310301 4.507692 4.621309 3.490967 40 H 13.895276 4.521077 6.125993 4.662535 6.452682 41 H 12.859437 5.808498 6.569964 6.159498 5.525946 42 H 11.905635 4.726896 3.641062 2.544244 6.711928 43 H 6.626657 5.172335 4.590753 5.262999 5.934248 44 H 11.147420 6.857701 4.779904 5.184215 7.047456 45 H 4.583086 6.842660 5.943483 7.047655 6.647603 46 H 4.597651 5.563021 4.412853 5.915782 3.817493 47 H 2.673696 8.957245 7.720618 9.090492 8.141758 48 H 2.673387 8.041584 6.636947 8.267062 6.066403 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821882 0.000000 39 H 3.133829 4.672216 2.394669 0.000000 40 H 4.961205 6.180784 6.006826 4.954205 0.000000 41 H 4.505163 6.274352 4.731615 2.501101 4.303187 42 H 6.195802 7.016086 4.496714 5.224893 4.234248 43 H 6.849197 5.674907 6.556676 8.261232 9.376032 44 H 7.091667 8.242646 3.647986 4.460060 6.724188 45 H 7.970133 6.712345 7.409581 9.223230 11.207134 46 H 5.513676 4.974438 4.242850 5.854031 9.416253 47 H 9.700408 8.515545 8.757532 10.637821 13.290355 48 H 7.821877 7.237659 6.324727 7.910417 11.839938 41 42 43 44 45 41 H 0.000000 42 H 5.989801 0.000000 43 H 10.432957 7.587126 0.000000 44 H 5.409296 4.166864 9.274834 0.000000 45 H 11.589696 9.337802 2.281264 10.236721 0.000000 46 H 8.334647 7.935643 4.777571 7.400958 4.298872 47 H 13.105054 11.246536 4.716192 11.429269 2.459457 48 H 10.351875 10.136265 6.332077 8.995855 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1770995738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228406918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 3.65D-15 for 2812 2471. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 2 cycles NFock= 2 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 0.000001279 -0.000001731 -0.000001344 2 9 0.000000821 -0.000001195 0.000000947 3 9 -0.000000741 0.000000878 0.000002659 4 8 -0.000000519 0.000000786 0.000000598 5 7 0.000000277 -0.000000532 0.000002426 6 7 0.000000134 -0.000000178 -0.000001391 7 7 -0.000000147 0.000000169 0.000002691 8 7 0.000000302 -0.000000541 0.000004047 9 7 -0.000000881 0.000001200 -0.000003362 10 6 -0.000000130 0.000000051 0.000000543 11 6 0.000000150 -0.000000251 -0.000000616 12 6 0.000000492 -0.000000724 0.000001191 13 6 -0.000000292 0.000000224 0.000001189 14 6 -0.000000393 0.000000576 -0.000001249 15 6 0.000000506 -0.000000596 -0.000001186 16 6 0.000000323 -0.000000344 0.000001322 17 6 -0.000000732 0.000001113 0.000001578 18 6 0.000000478 -0.000000698 -0.000001823 19 6 0.000000142 -0.000000181 0.000001894 20 6 -0.000000977 0.000001356 0.000001948 21 6 0.000000644 -0.000000934 0.000003136 22 6 0.000001140 -0.000001569 -0.000001932 23 6 -0.000000511 0.000000663 0.000002246 24 6 0.000000176 -0.000000302 -0.000002197 25 6 -0.000000266 0.000000305 0.000003690 26 6 0.000000657 -0.000000750 -0.000002764 27 6 -0.000000368 0.000000580 -0.000001960 28 6 0.000000331 -0.000000355 -0.000003132 29 6 -0.000000662 0.000000962 -0.000002220 30 6 -0.000000404 0.000000451 -0.000002749 31 6 -0.000000406 0.000000960 -0.000003221 32 1 0.000000536 -0.000000732 -0.000000577 33 1 0.000000572 -0.000000812 0.000000879 34 1 0.000000953 -0.000001337 0.000001104 35 1 -0.000000736 0.000001073 -0.000001319 36 1 -0.000000578 0.000000838 -0.000000888 37 1 -0.000000213 0.000000352 -0.000002085 38 1 -0.000000604 0.000000799 0.000001285 39 1 -0.000001185 0.000001616 0.000001326 40 1 0.000000445 -0.000000686 0.000001990 41 1 -0.000001471 0.000002007 0.000002266 42 1 0.000001043 -0.000001513 0.000003070 43 1 0.000001531 -0.000002115 -0.000002210 44 1 -0.000000580 0.000000717 0.000004237 45 1 0.000001064 -0.000001421 -0.000003033 46 1 -0.000000649 0.000000921 -0.000001437 47 1 0.000000580 -0.000000730 -0.000003575 48 1 -0.000001135 0.000001629 -0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004237 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000027 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 115 Trust test= 0.00D+00 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00139 0.00202 0.00363 0.00415 0.00646 Eigenvalues --- 0.00669 0.01024 0.01303 0.01486 0.01542 Eigenvalues --- 0.01822 0.01910 0.01918 0.02050 0.02063 Eigenvalues --- 0.02124 0.02130 0.02163 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02284 0.02448 Eigenvalues --- 0.02487 0.02512 0.02767 0.03294 0.04070 Eigenvalues --- 0.04910 0.05174 0.05407 0.05625 0.05666 Eigenvalues --- 0.05684 0.05969 0.06238 0.06527 0.07026 Eigenvalues --- 0.07871 0.08047 0.08909 0.09225 0.12623 Eigenvalues --- 0.14430 0.14911 0.15661 0.15973 0.16000 Eigenvalues --- 0.16000 0.16004 0.16006 0.16014 0.16036 Eigenvalues --- 0.16078 0.16104 0.16179 0.16340 0.17300 Eigenvalues --- 0.17985 0.20354 0.21127 0.21953 0.22107 Eigenvalues --- 0.22565 0.22819 0.23246 0.24018 0.24269 Eigenvalues --- 0.24642 0.24772 0.24991 0.25013 0.25291 Eigenvalues --- 0.25481 0.25822 0.26304 0.26613 0.27677 Eigenvalues --- 0.28264 0.28756 0.30946 0.32168 0.32532 Eigenvalues --- 0.33338 0.33701 0.34315 0.34453 0.34473 Eigenvalues --- 0.34553 0.34756 0.34904 0.35326 0.35341 Eigenvalues --- 0.35374 0.35413 0.35474 0.35550 0.35635 Eigenvalues --- 0.35740 0.35939 0.35997 0.36292 0.36461 Eigenvalues --- 0.38214 0.41282 0.42334 0.42398 0.42786 Eigenvalues --- 0.43615 0.44556 0.45188 0.45912 0.46241 Eigenvalues --- 0.46591 0.46994 0.47293 0.47478 0.47846 Eigenvalues --- 0.49361 0.49595 0.49872 0.50177 0.52501 Eigenvalues --- 0.53671 0.53941 0.55792 0.57132 0.62069 Eigenvalues --- 0.63450 0.67070 1.26347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.47987734D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38871758D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 -0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 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-3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02244 -0.00000 0.00000 -0.00001 -0.00001 0.02243 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00001 -0.00001 -3.12119 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.656889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632864 2.627165 2 9 0 -3.562652 -1.018335 1.751353 3 9 0 -6.953597 -0.906275 -1.480936 4 8 0 -0.769905 0.275758 -1.203458 5 7 0 -2.138977 1.986192 0.764123 6 7 0 1.556374 -1.068357 0.257614 7 7 0 -1.855414 2.696741 -0.349192 8 7 0 -3.726623 3.486121 0.631590 9 7 0 8.613753 0.927659 -1.746000 10 6 0 -1.497857 -0.216088 -0.101685 11 6 0 -0.873052 -1.582457 0.305142 12 6 0 -1.381992 0.793750 1.068212 13 6 0 -2.971749 -0.418637 -0.466332 14 6 0 -0.802256 -2.536150 -0.888791 15 6 0 0.489355 -1.405848 0.914312 16 6 0 -3.934342 -0.803546 0.467682 17 6 0 -3.417768 -0.208081 -1.772177 18 6 0 2.655966 -0.964128 1.077936 19 6 0 -5.274483 -0.974076 0.158729 20 6 0 -4.752314 -0.368022 -2.134240 21 6 0 -3.261141 2.458852 1.325371 22 6 0 2.411912 -1.233537 2.402326 23 6 0 -5.660326 -0.748629 -1.156104 24 6 0 3.943114 -0.572113 0.491564 25 6 0 -2.836314 3.584669 -0.383256 26 6 0 5.139616 -0.644965 1.221775 27 6 0 3.983006 -0.109386 -0.832989 28 6 0 6.342538 -0.258778 0.652493 29 6 0 5.180543 0.277959 -1.414122 30 6 0 6.367958 0.206220 -0.671354 31 6 0 7.605699 0.603662 -1.263646 32 1 0 -1.531009 -2.008838 1.069237 33 1 0 -0.331505 1.063801 1.198777 34 1 0 -1.765615 0.383482 2.000940 35 1 0 -0.133801 -2.135145 -1.652095 36 1 0 -1.794006 -2.674784 -1.327293 37 1 0 -0.424426 -3.511168 -0.570319 38 1 0 -0.985486 1.225400 -1.277910 39 1 0 -2.686360 0.083372 -2.517764 40 1 0 -5.988712 -1.269704 0.918484 41 1 0 -5.088747 -0.202619 -3.151996 42 1 0 -3.687259 2.035957 2.224061 43 1 0 3.095208 -1.209173 3.239887 44 1 0 -2.900777 4.328116 -1.165660 45 1 0 5.137235 -1.017282 2.241193 46 1 0 3.057568 -0.056118 -1.396313 47 1 0 7.264156 -0.319468 1.222280 48 1 0 5.204217 0.637680 -2.437840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454876 0.000000 3 F 8.771111 4.686017 0.000000 4 O 4.545630 4.266734 6.301765 0.000000 5 N 4.998322 3.468235 6.048737 2.944710 0.000000 6 N 2.562172 5.332747 8.687257 3.058260 4.821042 7 N 5.869770 4.596601 6.344607 2.787339 1.350837 8 N 7.094549 4.644446 5.845448 4.734555 2.188144 9 N 9.345234 12.817301 15.677244 9.421909 11.092449 10 C 3.815770 2.888032 5.669549 1.409160 2.451671 11 C 2.840281 3.105432 6.373408 2.395720 3.814247 12 C 3.593717 2.916439 6.358540 2.409035 1.444788 13 C 4.998375 2.372115 4.137913 2.423563 2.826787 14 C 3.952754 4.110220 6.391098 2.829645 4.997051 15 C 1.749185 4.155667 7.834815 2.983033 4.293789 16 C 5.235003 1.353551 3.594936 3.737816 3.330743 17 C 6.233244 3.618393 3.615851 2.751131 3.589284 18 C 2.536737 6.255209 9.944590 4.298682 5.638647 19 C 6.554721 2.338541 2.347876 4.869175 4.354433 20 C 7.394369 4.115342 2.358426 4.140095 4.557670 21 C 5.883977 3.516134 5.730066 4.167389 1.340768 22 C 1.712529 6.013775 10.143943 5.040199 5.810418 23 C 7.505944 3.595314 1.342728 4.996782 4.854525 24 C 3.975738 7.623825 11.078841 5.079816 6.603865 25 C 7.016551 5.125599 6.190759 3.986436 2.087555 26 C 4.702765 8.726358 12.394303 6.453830 7.753086 27 C 4.966846 8.027575 10.984724 4.782860 6.664900 28 C 6.077140 9.994859 13.481765 7.370015 8.774306 29 C 6.285553 9.388507 12.191974 5.954176 7.825482 30 C 6.759514 10.294953 13.392419 7.158006 8.808906 31 C 8.184062 11.681316 14.638996 8.382236 10.048977 32 H 2.797436 2.360922 6.092905 3.311163 4.052527 33 H 3.241558 3.883419 7.410409 2.565919 2.075255 34 H 3.293302 2.292755 6.379818 3.357262 2.058590 35 H 4.400741 4.958603 6.931741 2.533447 5.181144 36 H 4.822414 3.917907 5.456429 3.125671 5.120324 37 H 3.893475 4.631721 7.088355 3.855001 5.911124 38 H 5.145137 4.566461 6.340632 0.976646 2.465613 39 H 6.426962 4.495221 4.501525 2.331783 3.832901 40 H 6.972906 2.577329 2.611571 5.841835 5.044318 41 H 8.347075 5.199730 2.601008 4.762146 5.369173 42 H 5.780763 3.093167 5.749147 4.832923 2.128632 43 H 2.449398 6.824899 11.106592 6.073502 6.613354 44 H 7.958239 6.126303 6.627488 4.578608 3.128740 45 H 4.435313 8.713666 12.651276 6.959301 8.009111 46 H 4.893349 7.393306 10.047554 3.846671 5.986868 47 H 6.780769 10.862233 14.484344 8.413360 9.692517 48 H 7.109456 9.856455 12.292758 6.111041 8.123641 6 7 8 9 10 6 N 0.000000 7 N 5.117078 0.000000 8 N 6.985212 2.255322 0.000000 9 N 7.602970 10.709071 12.825114 0.000000 10 C 3.191205 2.945111 4.383085 10.308084 0.000000 11 C 2.483680 4.439000 5.825797 10.025335 1.556552 12 C 3.571906 2.419615 3.596775 10.385212 1.549792 13 C 4.631429 3.311420 4.125821 11.733453 1.531780 14 C 3.005295 5.365022 6.865219 10.069459 2.546780 15 C 1.297568 4.891383 6.464191 8.861623 2.529188 16 C 5.501111 4.152256 4.297819 12.858933 2.570164 17 C 5.440792 3.592190 4.418214 12.085036 2.544929 18 C 1.375824 5.982575 7.793676 6.859206 4.382387 19 C 6.832224 5.042114 4.744769 14.146650 3.860734 20 C 6.783140 4.579432 4.853481 13.434332 3.840033 21 C 6.065457 2.199277 1.324117 12.360865 3.507272 22 C 2.314955 6.420905 7.943066 7.768025 4.753059 23 C 7.360814 5.196059 4.986799 14.384271 4.326840 24 C 2.448983 6.709337 8.678348 5.391742 5.484785 25 C 6.430947 1.323533 1.353615 11.833039 4.039369 26 C 3.734768 7.909829 9.799203 4.832231 6.781706 27 C 2.827999 6.495811 8.631978 4.832481 5.530466 28 C 4.870186 8.771823 10.743031 3.509818 7.876700 29 C 4.212109 7.515935 9.685806 3.509870 6.824046 30 C 5.063484 8.598275 10.693735 2.592091 7.897716 31 C 6.457879 9.732927 11.845759 1.163535 9.213950 32 H 3.327938 4.925409 5.933534 10.929994 2.141520 33 H 2.999330 2.717536 4.209057 9.418487 2.165570 34 H 4.022765 3.298841 3.917530 11.048393 2.202773 35 H 2.764365 5.292318 7.051398 9.268726 2.819078 36 H 4.039503 5.460196 6.747517 11.021541 2.763152 37 H 3.252132 6.374540 7.830143 10.137756 3.497060 38 H 3.752361 1.945286 4.033718 9.615256 1.929746 39 H 5.199038 3.496122 4.751766 11.357861 2.709180 40 H 7.576650 5.867184 5.274204 15.005328 4.724260 41 H 7.518815 5.168794 5.456895 13.820740 4.711588 42 H 6.403076 3.227062 2.154179 12.973227 3.908233 43 H 3.358837 7.255778 8.682532 7.738182 5.766157 44 H 7.142397 2.102567 2.149672 12.020162 4.873399 45 H 4.093868 8.330739 10.071715 5.636194 7.082051 46 H 2.452281 5.728183 7.917391 5.653432 4.738517 47 H 5.836967 9.733119 11.645971 3.491049 8.862079 48 H 4.845905 7.644644 9.863819 3.491084 7.148730 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060888 0.000000 15 C 1.502808 2.892034 3.854868 2.489382 0.000000 16 C 3.163008 3.070258 1.395393 3.827780 4.486797 17 C 3.560863 3.635363 1.395886 3.611257 4.890550 18 C 3.665174 4.404013 5.861185 4.277682 2.217226 19 C 4.445690 4.370796 2.449857 4.851617 5.829165 20 C 4.740687 4.792127 2.440265 4.674921 6.151898 21 C 4.803750 2.523865 3.402041 5.991550 5.401028 22 C 3.912916 4.503716 6.154435 4.781122 2.437232 23 C 5.074298 5.062673 2.795197 5.183390 6.522050 24 C 4.924530 5.527644 6.982582 5.318022 3.578027 25 C 5.570231 3.465694 4.006457 6.469728 6.135880 26 C 6.153965 6.680184 8.288255 6.583078 4.722119 27 C 5.200632 5.763108 6.971276 5.365727 4.115759 28 C 7.344216 7.806984 9.382604 7.655721 5.970265 29 C 6.562242 7.035260 8.236711 6.632425 5.501277 30 C 7.522309 7.964484 9.362831 7.679833 6.298498 31 C 8.895472 9.287210 10.656604 8.982908 7.708695 32 H 1.094783 2.806547 2.638644 2.154765 2.114112 33 H 2.845090 1.092472 3.455589 4.187982 2.617996 34 H 2.745417 1.088793 2.861045 4.219343 3.076907 35 H 2.163962 4.187657 3.522269 1.090995 2.739825 36 H 2.169373 4.235438 2.686733 1.093193 3.442198 37 H 2.165092 4.704682 4.007919 1.093087 2.733404 38 H 3.225330 2.418228 2.703102 3.786059 3.728869 39 H 3.745914 3.881396 2.131158 3.614595 4.907351 40 H 5.161781 5.049964 3.426966 5.636440 6.479499 41 H 5.623863 5.704642 3.426534 5.379727 7.006985 42 H 4.969400 2.862398 3.711496 6.238370 5.568265 43 H 4.949662 5.364065 7.153249 5.830701 3.498206 44 H 6.419486 4.448442 4.798516 7.183216 6.978369 45 H 6.339658 6.867026 8.569988 6.883408 4.849163 46 H 4.546914 5.148383 6.111378 4.615883 3.708972 47 H 8.285556 8.718880 10.374729 8.627705 6.868260 48 H 7.027528 7.462902 8.476383 6.967816 6.135377 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620449 6.751666 0.000000 19 C 1.385825 2.786133 7.983549 0.000000 20 C 2.762021 1.392007 8.096667 2.428512 0.000000 21 C 3.439777 4.090460 6.840334 4.147239 4.709959 22 C 6.648510 7.243149 1.373373 8.011349 8.523830 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880891 7.709710 1.467739 9.232359 9.085536 25 C 4.602846 4.080704 7.279544 5.198132 4.728717 26 C 9.106620 9.076533 2.508202 10.473388 10.449393 27 C 8.053447 7.460783 2.478558 9.350524 8.835494 28 C 10.292968 10.057095 3.777477 11.649491 11.439998 29 C 9.369736 8.619477 3.758539 10.646550 9.979855 30 C 10.414145 9.856160 4.267156 11.731521 11.230772 31 C 11.753734 11.065006 5.695685 13.054175 12.426688 32 H 2.755106 3.856970 4.315351 3.989155 4.830253 33 H 4.123338 4.468699 3.612767 5.446804 5.718625 34 H 2.909173 4.161245 4.713637 4.189135 5.156049 35 H 4.550903 3.809519 4.075186 5.572592 4.968486 36 H 3.362218 2.986494 5.339823 4.149023 3.837174 37 H 4.552821 4.616811 4.323536 5.521902 5.572776 38 H 3.982394 2.866211 4.858417 5.029625 4.178671 39 H 3.355141 1.084345 6.524320 3.870426 2.149189 40 H 2.154289 3.869942 8.651546 1.083857 3.414797 41 H 3.846535 2.167049 8.857358 3.404489 1.084607 42 H 3.347939 4.591106 7.109896 3.980600 5.090014 43 H 7.567313 8.278999 2.219688 8.921913 9.548422 44 H 5.483614 4.605674 7.994933 5.958333 5.140043 45 H 9.245785 9.484199 2.740929 10.618022 10.833703 46 H 7.274608 6.488015 2.666022 8.525484 7.850864 47 H 11.234327 11.094264 4.655302 12.600680 12.476543 48 H 9.697033 8.688904 4.628180 10.915268 10.011799 21 22 23 24 25 21 C 0.000000 22 C 6.853985 0.000000 23 C 4.711871 8.835077 0.000000 24 C 7.860234 2.536350 9.745359 0.000000 25 C 2.089820 7.649735 5.229704 8.000299 0.000000 26 C 8.956402 3.029932 11.059105 1.403614 9.169590 27 C 7.983235 3.768198 9.669896 1.403619 7.768618 28 C 10.003446 4.411563 12.148239 2.425142 10.004808 29 C 9.139100 4.951284 10.892423 2.426003 8.733098 30 C 10.088648 5.212553 12.075857 2.799652 9.808952 31 C 11.323999 6.617407 13.335204 4.228207 10.894820 32 H 4.797834 4.233774 4.857111 5.688928 5.924599 33 H 3.247300 3.775266 6.101368 4.631278 3.889944 34 H 2.645780 4.497510 5.139783 5.981719 4.132600 35 H 6.304789 4.871538 5.719345 4.864111 6.452116 36 H 5.961823 5.803188 4.322940 6.375265 6.415479 37 H 6.876171 4.697769 5.948900 5.370385 7.496872 38 H 3.671115 5.579680 5.075998 5.536532 3.129236 39 H 4.554444 7.206519 3.375029 7.309968 4.103376 40 H 4.637599 8.530743 2.164087 9.965443 5.932713 41 H 5.519998 9.390057 2.146722 9.746105 5.204126 42 H 1.080769 6.922519 4.803376 8.247798 3.149717 43 H 7.584389 1.081201 9.807966 2.945856 8.443401 44 H 3.135163 8.478631 5.778282 8.578897 1.081215 45 H 9.135369 2.738634 11.322593 2.164556 9.573044 46 H 7.325211 4.029000 8.748653 2.148144 7.001389 47 H 10.886302 5.076643 13.148503 3.409853 10.947124 48 H 9.441436 5.892845 11.027375 3.411069 8.806600 26 27 28 29 30 26 C 0.000000 27 C 2.417983 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717231 2.451728 2.451552 1.428556 32 H 6.810335 6.134390 8.076455 7.512751 8.386287 33 H 5.731805 4.911156 6.825723 6.150404 7.008256 34 H 7.024744 6.428120 8.244571 7.740988 8.563153 35 H 6.187786 4.660765 7.125647 5.841400 6.979736 36 H 7.661138 6.340305 8.715502 7.574335 8.680328 37 H 6.510398 5.573739 7.606912 6.818002 7.743750 38 H 6.874850 5.163867 7.721993 6.239880 7.448475 39 H 8.704053 6.881575 9.575416 7.946323 9.241482 40 H 11.149977 10.190641 12.375478 11.514711 12.545646 41 H 11.133057 9.363930 12.047886 10.426383 11.729314 42 H 9.279313 8.531180 10.408288 9.744991 10.622559 43 H 2.927578 4.311152 4.259461 5.312248 5.292640 44 H 9.750861 8.196863 10.477793 9.042855 10.155974 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323128 3.301015 0.000000 34 H 9.926103 2.578043 1.778474 0.000000 35 H 8.218991 3.061664 4.289500 4.727680 0.000000 36 H 9.955235 2.501201 4.743096 4.520059 1.775665 37 H 9.049609 2.483881 4.905984 4.855765 1.774300 38 H 8.613664 4.033236 2.566668 3.473944 3.486924 39 H 10.381232 4.310308 4.507689 4.621312 3.490954 40 H 13.895294 4.521080 6.125994 4.662540 6.452662 41 H 12.859428 5.808505 6.569961 6.159502 5.525925 42 H 11.905732 4.726881 3.641068 2.544243 6.711911 43 H 6.626666 5.172337 4.590741 5.262997 5.934257 44 H 11.147519 6.857697 4.779903 5.184215 7.047447 45 H 4.583085 6.842671 5.943455 7.047639 6.647641 46 H 4.597652 5.563010 4.412995 5.915883 3.817409 47 H 2.673696 8.957249 7.720626 9.090502 8.141774 48 H 2.673388 8.041574 6.637077 8.267161 6.066332 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983413 4.821882 0.000000 39 H 3.133839 4.672217 2.394669 0.000000 40 H 4.961182 6.180775 6.006827 4.954205 0.000000 41 H 4.505159 6.274348 4.731616 2.501100 4.303187 42 H 6.195774 7.016070 4.496709 5.224873 4.234219 43 H 6.849201 5.674916 6.556653 8.261219 9.376042 44 H 7.091663 8.242640 3.647984 4.460046 6.724180 45 H 7.970163 6.712387 7.409549 9.223218 11.207139 46 H 5.513614 4.974325 4.242946 5.854043 9.416276 47 H 9.700419 8.515553 8.757520 10.637809 13.290363 48 H 7.821819 7.237554 6.324814 7.910427 11.839961 41 42 43 44 45 41 H 0.000000 42 H 5.989773 0.000000 43 H 10.432949 7.587136 0.000000 44 H 5.409279 4.166865 9.274818 0.000000 45 H 11.589688 9.337787 2.281247 10.236678 0.000000 46 H 8.334646 7.935778 4.777583 7.401120 4.298872 47 H 13.105043 11.246559 4.716189 11.429268 2.459455 48 H 10.351870 10.136412 6.332090 8.996037 4.963540 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865710 0.0628039 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1766999934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1224410410 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2756. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001090 -0.000001817 -0.000001717 2 9 0.000000779 -0.000001235 0.000001112 3 9 -0.000000616 0.000000867 0.000002737 4 8 -0.000000613 0.000000649 0.000000300 5 7 0.000000562 -0.000000734 0.000002142 6 7 0.000000270 -0.000000085 -0.000001336 7 7 -0.000000269 0.000000229 0.000002631 8 7 0.000000343 -0.000000094 0.000003843 9 7 -0.000000776 0.000001254 -0.000003443 10 6 0.000000252 -0.000000144 0.000000904 11 6 0.000000218 0.000000029 -0.000000594 12 6 0.000000667 -0.000000639 0.000001211 13 6 0.000000045 0.000000408 0.000000743 14 6 -0.000000350 0.000000370 -0.000001307 15 6 0.000000323 -0.000000648 -0.000000742 16 6 -0.000000014 -0.000000502 0.000001784 17 6 -0.000001042 0.000001116 0.000001224 18 6 0.000000489 -0.000000801 -0.000001996 19 6 -0.000000033 -0.000000171 0.000001764 20 6 -0.000001140 0.000001257 0.000002199 21 6 0.000000687 -0.000001021 0.000003196 22 6 0.000001245 -0.000001505 -0.000001815 23 6 -0.000000297 0.000000837 0.000001939 24 6 0.000000479 -0.000000267 -0.000002165 25 6 -0.000000447 0.000000086 0.000004000 26 6 0.000000539 -0.000000760 -0.000002916 27 6 -0.000000437 0.000000626 -0.000001922 28 6 0.000000138 -0.000000537 -0.000002808 29 6 -0.000000763 0.000000943 -0.000002169 30 6 -0.000000168 0.000000605 -0.000003050 31 6 -0.000000749 0.000000858 -0.000003022 32 1 0.000000559 -0.000000727 -0.000000564 33 1 0.000000496 -0.000000759 0.000000926 34 1 0.000000846 -0.000001446 0.000001073 35 1 -0.000000723 0.000001105 -0.000001307 36 1 -0.000000592 0.000000840 -0.000000895 37 1 -0.000000247 0.000000395 -0.000002083 38 1 -0.000000625 0.000000900 0.000001351 39 1 -0.000001093 0.000001601 0.000001418 40 1 0.000000478 -0.000000687 0.000002036 41 1 -0.000001448 0.000001996 0.000002304 42 1 0.000000918 -0.000001474 0.000003168 43 1 0.000001611 -0.000002066 -0.000002247 44 1 -0.000000566 0.000000704 0.000004218 45 1 0.000001063 -0.000001460 -0.000003052 46 1 -0.000000576 0.000000965 -0.000001451 47 1 0.000000641 -0.000000752 -0.000003561 48 1 -0.000001152 0.000001692 -0.000002063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004218 RMS 0.000001467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000554 RMS 0.000000083 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 116 DE= 4.32D-11 DEPred=-1.66D-11 R=-2.61D+00 Trust test=-2.61D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00178 0.00272 0.00361 0.00391 0.00633 Eigenvalues --- 0.00671 0.01024 0.01299 0.01488 0.01542 Eigenvalues --- 0.01825 0.01909 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02130 0.02160 0.02173 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02232 Eigenvalues --- 0.02245 0.02256 0.02270 0.02284 0.02446 Eigenvalues --- 0.02488 0.02513 0.02766 0.03289 0.04050 Eigenvalues --- 0.04912 0.05125 0.05409 0.05612 0.05666 Eigenvalues --- 0.05682 0.05972 0.06124 0.06525 0.07033 Eigenvalues --- 0.07868 0.08049 0.08853 0.09226 0.12547 Eigenvalues --- 0.14078 0.14915 0.15665 0.15969 0.15994 Eigenvalues --- 0.16000 0.16004 0.16006 0.16014 0.16034 Eigenvalues --- 0.16077 0.16099 0.16177 0.16341 0.17292 Eigenvalues --- 0.17991 0.20355 0.21130 0.21960 0.22109 Eigenvalues --- 0.22559 0.22817 0.23061 0.23871 0.24259 Eigenvalues --- 0.24590 0.24775 0.24986 0.25017 0.25287 Eigenvalues --- 0.25496 0.25818 0.26308 0.26505 0.27549 Eigenvalues --- 0.28263 0.28767 0.30951 0.32149 0.32533 Eigenvalues --- 0.33355 0.33699 0.34317 0.34453 0.34460 Eigenvalues --- 0.34552 0.34730 0.34903 0.35247 0.35341 Eigenvalues --- 0.35372 0.35412 0.35473 0.35550 0.35622 Eigenvalues --- 0.35738 0.35940 0.35995 0.36283 0.36447 Eigenvalues --- 0.38002 0.40987 0.42037 0.42338 0.42749 Eigenvalues --- 0.43599 0.44588 0.45149 0.45889 0.46233 Eigenvalues --- 0.46587 0.47001 0.47185 0.47462 0.47836 Eigenvalues --- 0.49377 0.49575 0.49761 0.50091 0.52494 Eigenvalues --- 0.53571 0.53935 0.55543 0.57000 0.62070 Eigenvalues --- 0.63414 0.67023 1.26126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-9.58440920D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77751559D-03 Quartic linear search produced a step of -0.84908. Iteration 1 RMS(Cart)= 0.00004793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 -0.00000 0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 0.00000 -0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 -0.00000 0.00000 2.45205 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 -0.00000 0.00000 2.63691 R25 2.63784 0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 -0.00000 0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65245 -0.00000 -0.00000 0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 -0.00000 0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 -0.00000 0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 -0.00000 0.00000 1.56207 A2 1.85976 -0.00000 -0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 -0.00000 0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 -0.00000 -0.00000 0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 -0.00000 0.00000 -0.00000 1.93595 A12 1.92269 0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 -0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 -0.00000 0.00000 1.94624 A17 1.85778 0.00000 -0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 -0.00000 0.00000 -0.00000 1.92590 A19 1.90683 0.00000 -0.00000 0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 -0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 0.00000 -0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 -0.00000 0.00000 2.14230 A28 2.10622 -0.00000 -0.00000 0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 -0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 -0.00000 0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 -0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 -0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 0.00000 0.00000 -0.00000 0.00000 1.98367 A37 2.12105 0.00000 -0.00000 0.00000 -0.00000 2.12105 A38 2.17841 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 -0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 -0.00000 -0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 -0.00000 0.00000 2.13214 A43 2.05812 -0.00000 -0.00000 0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 -0.00000 0.00000 2.09291 A45 2.00214 -0.00000 0.00000 -0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 -0.00000 0.00000 2.07478 A47 2.20619 -0.00000 -0.00000 0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 -0.00000 0.00000 2.04855 A49 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 -0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 -0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 -0.00000 0.00000 1.92665 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 -0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 -0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 -0.00000 -0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 -0.00000 0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 0.00000 2.08502 A62 2.12944 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 -0.00000 0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 0.00000 0.00000 -0.00000 0.00000 2.07580 A66 2.00349 0.00000 0.00000 -0.00000 0.00000 2.00349 A67 2.12246 -0.00000 -0.00000 0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 -0.00000 0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 -0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 -0.00000 0.00000 2.07533 A72 2.10859 -0.00000 -0.00000 0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 -0.00000 -0.00000 0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 -0.00000 0.00000 2.10125 A77 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 -0.00000 -0.00000 0.00000 0.00000 2.08873 A79 2.10232 0.00000 -0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 0.00000 0.00000 -0.00000 0.00000 2.09214 A81 2.09582 -0.00000 0.00000 -0.00000 0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A85 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 -0.00000 0.00000 0.00000 0.00513 D2 -3.12651 -0.00000 -0.00000 0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 -0.00001 -0.00000 -0.00001 3.12622 D5 -2.85312 0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 -0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00615 0.00000 0.00001 0.00000 0.00001 3.00616 D9 0.01313 0.00000 -0.00000 -0.00000 -0.00000 0.01312 D10 -1.01164 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-0.00000 -0.00000 0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 -0.00000 0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.170431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632904 2.627161 2 9 0 -3.562644 -1.018315 1.751366 3 9 0 -6.953612 -0.906261 -1.480899 4 8 0 -0.769908 0.275720 -1.203484 5 7 0 -2.138948 1.986192 0.764087 6 7 0 1.556366 -1.068366 0.257616 7 7 0 -1.855389 2.696722 -0.349242 8 7 0 -3.726565 3.486152 0.631562 9 7 0 8.613729 0.927739 -1.745968 10 6 0 -1.497855 -0.216106 -0.101698 11 6 0 -0.873058 -1.582474 0.305144 12 6 0 -1.381973 0.793746 1.068186 13 6 0 -2.971752 -0.418647 -0.466331 14 6 0 -0.802268 -2.536181 -0.888779 15 6 0 0.489350 -1.405868 0.914313 16 6 0 -3.934342 -0.803536 0.467695 17 6 0 -3.417779 -0.208104 -1.772175 18 6 0 2.655959 -0.964144 1.077936 19 6 0 -5.274486 -0.974058 0.158754 20 6 0 -4.752329 -0.368037 -2.134227 21 6 0 -3.261093 2.458882 1.325348 22 6 0 2.411909 -1.233570 2.402324 23 6 0 -5.660337 -0.748623 -1.156079 24 6 0 3.943104 -0.572113 0.491569 25 6 0 -2.836271 3.584669 -0.383300 26 6 0 5.139615 -0.645021 1.221760 27 6 0 3.982983 -0.109311 -0.832958 28 6 0 6.342533 -0.258815 0.652486 29 6 0 5.180517 0.278055 -1.414083 30 6 0 6.367941 0.206261 -0.671335 31 6 0 7.605678 0.603725 -1.263620 32 1 0 -1.531018 -2.008843 1.069243 33 1 0 -0.331484 1.063787 1.198744 34 1 0 -1.765599 0.383491 2.000919 35 1 0 -0.133806 -2.135189 -1.652084 36 1 0 -1.794017 -2.674809 -1.327284 37 1 0 -0.424448 -3.511199 -0.570295 38 1 0 -0.985481 1.225363 -1.277945 39 1 0 -2.686373 0.083334 -2.517771 40 1 0 -5.988712 -1.269671 0.918518 41 1 0 -5.088768 -0.202644 -3.151982 42 1 0 -3.687205 2.036009 2.224051 43 1 0 3.095207 -1.209209 3.239884 44 1 0 -2.900732 4.328107 -1.165714 45 1 0 5.137242 -1.017402 2.241155 46 1 0 3.057538 -0.056000 -1.396267 47 1 0 7.264158 -0.319549 1.222257 48 1 0 5.204182 0.637835 -2.437781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545650 4.266736 6.301764 0.000000 5 N 4.998345 3.468240 6.048739 2.944710 0.000000 6 N 2.562172 5.332735 8.687258 3.058256 4.821014 7 N 5.869797 4.596604 6.344605 2.787337 1.350837 8 N 7.094570 4.644465 5.845478 4.734563 2.188144 9 N 9.345232 12.817275 15.677242 9.421893 11.092374 10 C 3.815783 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105432 6.373410 2.395721 3.814246 12 C 3.593739 2.916441 6.358539 2.409037 1.444788 13 C 4.998380 2.372116 4.137913 2.423563 2.826790 14 C 3.952742 4.110226 6.391110 2.829642 4.997052 15 C 1.749184 4.155660 7.834815 2.983041 4.293784 16 C 5.235002 1.353551 3.594936 3.737816 3.330746 17 C 6.233251 3.618393 3.615851 2.751130 3.589285 18 C 2.536736 6.255195 9.944588 4.298686 5.638626 19 C 6.554718 2.338541 2.347876 4.869175 4.354436 20 C 7.394372 4.115342 2.358426 4.140094 4.557672 21 C 5.883996 3.516152 5.730088 4.167396 1.340768 22 C 1.712529 6.013765 10.143941 5.040215 5.810420 23 C 7.505943 3.595314 1.342728 4.996781 4.854527 24 C 3.975737 7.623807 11.078840 5.079813 6.603827 25 C 7.016576 5.125610 6.190773 3.986440 2.087555 26 C 4.702765 8.726348 12.394303 6.453839 7.753078 27 C 4.966844 8.027547 10.984720 4.782836 6.664812 28 C 6.077139 9.994844 13.481765 7.370018 8.774282 29 C 6.285551 9.388478 12.191971 5.954151 7.825390 30 C 6.759512 10.294930 13.392418 7.157995 8.808845 31 C 8.184059 11.681291 14.638995 8.382222 10.048907 32 H 2.797432 2.360920 6.092900 3.311163 4.052530 33 H 3.241585 3.883418 7.410409 2.565924 2.075255 34 H 3.293321 2.292752 6.379812 3.357263 2.058590 35 H 4.400728 4.958610 6.931762 2.533447 5.181145 36 H 4.822406 3.917920 5.456444 3.125660 5.120326 37 H 3.893455 4.631723 7.088362 3.855000 5.911124 38 H 5.145160 4.566463 6.340631 0.976646 2.465611 39 H 6.426971 4.495221 4.501525 2.331781 3.832902 40 H 6.972900 2.577328 2.611570 5.841835 5.044321 41 H 8.347079 5.199730 2.601008 4.762145 5.369175 42 H 5.780779 3.093193 5.749176 4.832932 2.128633 43 H 2.449400 6.824889 11.106590 6.073520 6.613360 44 H 7.958264 6.126313 6.627502 4.578611 3.128740 45 H 4.435313 8.713662 12.651276 6.959319 8.009135 46 H 4.893347 7.393271 10.047549 3.846628 5.986747 47 H 6.780769 10.862223 14.484346 8.413369 9.692510 48 H 7.109453 9.856421 12.292754 6.111004 8.123520 6 7 8 9 10 6 N 0.000000 7 N 5.117053 0.000000 8 N 6.985186 2.255322 0.000000 9 N 7.602970 10.708995 12.825014 0.000000 10 C 3.191195 2.945110 4.383096 10.308062 0.000000 11 C 2.483680 4.438998 5.825806 10.025336 1.556552 12 C 3.571879 2.419616 3.596777 10.385157 1.549792 13 C 4.631424 3.311420 4.125842 11.733439 1.531781 14 C 3.005305 5.365019 6.865234 10.069484 2.546780 15 C 1.297568 4.891381 6.464189 8.861623 2.529189 16 C 5.501103 4.152257 4.297842 12.858915 2.570165 17 C 5.440793 3.592188 4.418238 12.085033 2.544930 18 C 1.375824 5.982561 7.793651 6.859205 4.382382 19 C 6.832219 5.042114 4.744796 14.146637 3.860734 20 C 6.783141 4.579430 4.853509 13.434332 3.840033 21 C 6.065430 2.199277 1.324117 12.360776 3.507282 22 C 2.314956 6.420914 7.943062 7.768021 4.753064 23 C 7.360813 5.196057 4.986828 14.384266 4.326840 24 C 2.448983 6.709304 8.678302 5.391741 5.484774 25 C 6.430923 1.323533 1.353615 11.832948 4.039374 26 C 3.734764 7.909827 9.799187 4.832231 6.781705 27 C 2.828004 6.495721 8.631878 4.832480 5.530438 28 C 4.870183 8.771806 10.742995 3.509818 7.876694 29 C 4.212113 7.515837 9.685694 3.509869 6.824017 30 C 5.063484 8.598214 10.693656 2.592090 7.897698 31 C 6.457880 9.732857 11.845667 1.163535 9.213929 32 H 3.327939 4.925409 5.933545 10.929996 2.141520 33 H 2.999296 2.717540 4.209053 9.418422 2.165571 34 H 4.022741 3.298841 3.917529 11.048340 2.202771 35 H 2.764372 5.292317 7.051414 9.268749 2.819080 36 H 4.039510 5.460190 6.747538 11.021562 2.763150 37 H 3.252153 6.374538 7.830157 10.137802 3.497060 38 H 3.752350 1.945283 4.033723 9.615220 1.929745 39 H 5.199040 3.496119 4.751786 11.357861 2.709179 40 H 7.576643 5.867184 5.274230 15.005312 4.724260 41 H 7.518819 5.168792 5.456924 13.820747 4.711589 42 H 6.403050 3.227062 2.154179 12.973137 3.908245 43 H 3.358837 7.255792 8.682530 7.738175 5.766164 44 H 7.142374 2.102567 2.149672 12.020067 4.873403 45 H 4.093860 8.330772 10.071736 5.636195 7.082058 46 H 2.452291 5.728053 7.917259 5.653431 4.738476 47 H 5.836964 9.733121 11.645956 3.491050 8.862078 48 H 4.845910 7.644512 9.863672 3.491083 7.148693 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892028 3.854868 2.489382 0.000000 16 C 3.163008 3.070258 1.395394 3.827789 4.486793 17 C 3.560864 3.635362 1.395886 3.611264 4.890553 18 C 3.665174 4.403994 5.861182 4.277686 2.217225 19 C 4.445691 4.370796 2.449857 4.851628 5.829162 20 C 4.740688 4.792127 2.440265 4.674930 6.151901 21 C 4.803757 2.523866 3.402059 5.991563 5.401024 22 C 3.912916 4.503718 6.154437 4.781118 2.437232 23 C 5.074299 5.062672 2.795197 5.183401 6.522050 24 C 4.924530 5.527613 6.982575 5.318033 3.578027 25 C 5.570235 3.465695 4.006468 6.469736 6.135879 26 C 6.153961 6.680176 8.288255 6.583071 4.722116 27 C 5.200637 5.763039 6.971259 5.365766 4.115762 28 C 7.344214 7.806964 9.382601 7.655721 5.970263 29 C 6.562247 7.035189 8.236693 6.632464 5.501280 30 C 7.522310 7.964436 9.362820 7.679854 6.298498 31 C 8.895473 9.287157 10.656591 8.982931 7.708695 32 H 1.094783 2.806549 2.638640 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187978 2.617988 34 H 2.745415 1.088793 2.861041 4.219342 3.076899 35 H 2.163962 4.187655 3.522281 1.090995 2.739823 36 H 2.169374 4.235437 2.686739 1.093193 3.442199 37 H 2.165093 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786057 3.728874 39 H 3.745914 3.881395 2.131158 3.614599 4.907355 40 H 5.161782 5.049964 3.426966 5.636451 6.479495 41 H 5.623865 5.704641 3.426534 5.379737 7.006989 42 H 4.969411 2.862400 3.711518 6.238388 5.568261 43 H 4.949662 5.364070 7.153251 5.830696 3.498206 44 H 6.419489 4.448443 4.798526 7.183223 6.978369 45 H 6.339649 6.867043 8.569992 6.883382 4.849156 46 H 4.546923 5.148287 6.111353 4.615945 3.708978 47 H 8.285551 8.718873 10.374729 8.627697 6.868257 48 H 7.027535 7.462812 8.476359 6.967870 6.135381 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620441 6.751668 0.000000 19 C 1.385825 2.786133 7.983543 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439797 4.090479 6.840308 4.147261 4.709980 22 C 6.648505 7.243155 1.373373 8.011344 8.523834 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880880 7.709710 1.467739 9.232350 9.085538 25 C 4.602857 4.080717 7.279526 5.198145 4.728731 26 C 9.106614 9.076537 2.508201 10.473383 10.449398 27 C 8.053427 7.460776 2.478558 9.350510 8.835492 28 C 10.292960 10.057099 3.777476 11.649484 11.440002 29 C 9.369716 8.619471 3.758539 10.646535 9.979853 30 C 10.414130 9.856158 4.267155 11.731509 11.230773 31 C 11.753717 11.065003 5.695684 13.054163 12.426689 32 H 2.755102 3.856965 4.315350 3.989151 4.830249 33 H 4.123338 4.468701 3.612743 5.446803 5.718626 34 H 2.909168 4.161241 4.713617 4.189130 5.156044 35 H 4.550916 3.809535 4.075187 5.572608 4.968505 36 H 3.362231 2.986497 5.339826 4.149040 3.837182 37 H 4.552824 4.616815 4.323548 5.521908 5.572782 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651537 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347966 4.591128 7.109868 3.980631 5.090040 43 H 7.567308 8.279006 2.219687 8.921907 9.548427 44 H 5.483624 4.605686 7.994917 5.958345 5.140057 45 H 9.245784 9.484206 2.740927 10.618020 10.833709 46 H 7.274583 6.488003 2.666022 8.525465 7.850858 47 H 11.234322 11.094270 4.655302 12.600676 12.476550 48 H 9.697008 8.688893 4.628180 10.915250 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853979 0.000000 23 C 4.711893 8.835076 0.000000 24 C 7.860188 2.536349 9.745356 0.000000 25 C 2.089819 7.649740 5.229718 8.000260 0.000000 26 C 8.956385 3.029934 11.059105 1.403614 9.169583 27 C 7.983141 3.768194 9.669889 1.403619 7.768521 28 C 10.003412 4.411563 12.148238 2.425141 10.004782 29 C 9.138997 4.951279 10.892417 2.426003 8.732990 30 C 10.088574 5.212550 12.075853 2.799651 9.808880 31 C 11.323915 6.617403 13.335199 4.228206 10.894737 32 H 4.797845 4.233773 4.857106 5.688929 5.924604 33 H 3.247295 3.775269 6.101368 4.631238 3.889945 34 H 2.645779 4.497509 5.139777 5.981689 4.132600 35 H 6.304801 4.871531 5.719365 4.864118 6.452125 36 H 5.961841 5.803186 4.322954 6.375274 6.415486 37 H 6.876182 4.697764 5.948907 5.370409 7.496879 38 H 3.671118 5.579695 5.075997 5.536519 3.129239 39 H 4.554459 7.206529 3.375028 7.309973 4.103387 40 H 4.637621 8.530734 2.164087 9.965432 5.932725 41 H 5.520018 9.390063 2.146722 9.746111 5.204140 42 H 1.080769 6.922508 4.803405 8.247751 3.149717 43 H 7.584384 1.081201 9.807965 2.945853 8.443409 44 H 3.135163 8.478638 5.778295 8.578859 1.081215 45 H 9.135386 2.738638 11.322594 2.164555 9.573073 46 H 7.325088 4.028996 8.748643 2.148144 7.001255 47 H 10.886286 5.076644 13.148504 3.409853 10.947119 48 H 9.441304 5.892840 11.027366 3.411068 8.806453 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428556 32 H 6.810331 6.134395 8.076453 7.512757 8.386289 33 H 5.731795 4.911069 6.825700 6.150317 7.008198 34 H 7.024735 6.428056 8.244551 7.740923 8.563108 35 H 6.187774 4.660805 7.125643 5.841440 6.979754 36 H 7.661130 6.340337 8.715501 7.574369 8.680345 37 H 6.510394 5.573804 7.606920 6.818069 7.743789 38 H 6.874857 5.163817 7.721990 6.239829 7.448447 39 H 8.704061 6.881571 9.575423 7.946320 9.241484 40 H 11.149969 10.190624 12.375468 11.514694 12.545632 41 H 11.133065 9.363934 12.047895 10.426388 11.729321 42 H 9.279292 8.531090 10.408250 9.744892 10.622485 43 H 2.927581 4.311144 4.259460 5.312239 5.292634 44 H 9.750857 8.196764 10.477769 9.042743 10.155901 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323066 3.301016 0.000000 34 H 9.926053 2.578044 1.778475 0.000000 35 H 8.219012 3.061664 4.289493 4.727678 0.000000 36 H 9.955255 2.501204 4.743092 4.520060 1.775665 37 H 9.049653 2.483879 4.905980 4.855764 1.774301 38 H 8.613631 4.033235 2.566673 3.473943 3.486925 39 H 10.381233 4.310303 4.507691 4.621308 3.490968 40 H 13.895279 4.521076 6.125993 4.662534 6.452678 41 H 12.859435 5.808500 6.569963 6.159497 5.525946 42 H 11.905649 4.726896 3.641062 2.544243 6.711927 43 H 6.626659 5.172336 4.590748 5.262999 5.934249 44 H 11.147432 6.857702 4.779904 5.184215 7.047456 45 H 4.583086 6.842662 5.943478 7.047653 6.647609 46 H 4.597652 5.563019 4.412877 5.915799 3.817479 47 H 2.673696 8.957246 7.720618 9.090494 8.141760 48 H 2.673387 8.041582 6.636969 8.267079 6.066391 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983404 4.821882 0.000000 39 H 3.133833 4.672219 2.394668 0.000000 40 H 4.961200 6.180780 6.006826 4.954205 0.000000 41 H 4.505165 6.274354 4.731615 2.501101 4.303187 42 H 6.195801 7.016086 4.496714 5.224891 4.234250 43 H 6.849198 5.674910 6.556671 8.261230 9.376033 44 H 7.091668 8.242646 3.647986 4.460057 6.724192 45 H 7.970138 6.712352 7.409575 9.223228 11.207134 46 H 5.513666 4.974421 4.242865 5.854033 9.416256 47 H 9.700409 8.515547 8.757529 10.637819 13.290356 48 H 7.821867 7.237642 6.324740 7.910419 11.839941 41 42 43 44 45 41 H 0.000000 42 H 5.989798 0.000000 43 H 10.432956 7.587125 0.000000 44 H 5.409294 4.166864 9.274828 0.000000 45 H 11.589695 9.337798 2.281261 10.236711 0.000000 46 H 8.334647 7.935664 4.777573 7.400982 4.298872 47 H 13.105053 11.246537 4.716192 11.429265 2.459457 48 H 10.351874 10.136288 6.332079 8.995882 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769651418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1227062617 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-108094.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1466 488. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001264 -0.000001714 -0.000001404 2 9 0.000000841 -0.000001212 0.000001090 3 9 -0.000000651 0.000000883 0.000002692 4 8 -0.000000580 0.000000752 0.000000576 5 7 0.000000269 -0.000000488 0.000002428 6 7 0.000000076 -0.000000191 -0.000001454 7 7 -0.000000112 0.000000174 0.000002657 8 7 0.000000213 -0.000000534 0.000004167 9 7 -0.000000777 0.000001231 -0.000003415 10 6 -0.000000029 0.000000024 0.000000608 11 6 0.000000146 -0.000000250 -0.000000614 12 6 0.000000485 -0.000000731 0.000001202 13 6 -0.000000201 0.000000262 0.000001108 14 6 -0.000000377 0.000000576 -0.000001278 15 6 0.000000474 -0.000000580 -0.000001121 16 6 0.000000204 -0.000000350 0.000001224 17 6 -0.000000792 0.000001113 0.000001538 18 6 0.000000488 -0.000000678 -0.000001873 19 6 0.000000119 -0.000000180 0.000001876 20 6 -0.000000969 0.000001339 0.000002012 21 6 0.000000628 -0.000000959 0.000003134 22 6 0.000001132 -0.000001616 -0.000001811 23 6 -0.000000558 0.000000679 0.000002198 24 6 0.000000334 -0.000000293 -0.000002183 25 6 -0.000000189 0.000000239 0.000003659 26 6 0.000000631 -0.000000724 -0.000002765 27 6 -0.000000367 0.000000564 -0.000001998 28 6 0.000000322 -0.000000324 -0.000003241 29 6 -0.000000487 0.000000964 -0.000002147 30 6 -0.000000202 0.000000536 -0.000002892 31 6 -0.000000884 0.000000810 -0.000002990 32 1 0.000000559 -0.000000744 -0.000000583 33 1 0.000000548 -0.000000799 0.000000872 34 1 0.000000965 -0.000001336 0.000001096 35 1 -0.000000750 0.000001066 -0.000001307 36 1 -0.000000570 0.000000837 -0.000000882 37 1 -0.000000220 0.000000364 -0.000002080 38 1 -0.000000594 0.000000821 0.000001289 39 1 -0.000001178 0.000001609 0.000001343 40 1 0.000000452 -0.000000685 0.000001989 41 1 -0.000001472 0.000002005 0.000002264 42 1 0.000001047 -0.000001485 0.000003042 43 1 0.000001554 -0.000002114 -0.000002215 44 1 -0.000000583 0.000000738 0.000004208 45 1 0.000001053 -0.000001414 -0.000003037 46 1 -0.000000663 0.000000925 -0.000001439 47 1 0.000000560 -0.000000731 -0.000003569 48 1 -0.000001160 0.000001619 -0.000001976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004208 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000035 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 117 DE= -7.50D-11 DEPred=-4.17D-11 R= 1.80D+00 Trust test= 1.80D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00140 0.00205 0.00359 0.00421 0.00640 Eigenvalues --- 0.00669 0.01029 0.01306 0.01477 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02050 0.02063 Eigenvalues --- 0.02124 0.02130 0.02163 0.02173 0.02178 Eigenvalues --- 0.02184 0.02197 0.02203 0.02222 0.02233 Eigenvalues --- 0.02245 0.02256 0.02270 0.02281 0.02449 Eigenvalues --- 0.02494 0.02515 0.02767 0.03284 0.04082 Eigenvalues --- 0.04914 0.05235 0.05408 0.05613 0.05668 Eigenvalues --- 0.05684 0.05943 0.06050 0.06524 0.07018 Eigenvalues --- 0.07870 0.08067 0.08798 0.09226 0.12651 Eigenvalues --- 0.14428 0.14918 0.15776 0.15973 0.15999 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16034 Eigenvalues --- 0.16096 0.16109 0.16178 0.16343 0.17304 Eigenvalues --- 0.17997 0.20362 0.21094 0.21966 0.22230 Eigenvalues --- 0.22594 0.22836 0.23278 0.23987 0.24298 Eigenvalues --- 0.24722 0.24773 0.24993 0.25011 0.25309 Eigenvalues --- 0.25502 0.25827 0.26316 0.26635 0.27552 Eigenvalues --- 0.28267 0.28804 0.30960 0.32229 0.32568 Eigenvalues --- 0.33370 0.33713 0.34337 0.34453 0.34475 Eigenvalues --- 0.34553 0.34739 0.34902 0.35337 0.35349 Eigenvalues --- 0.35372 0.35415 0.35474 0.35549 0.35656 Eigenvalues --- 0.35745 0.35939 0.36007 0.36315 0.36457 Eigenvalues --- 0.38179 0.41127 0.42155 0.42341 0.43170 Eigenvalues --- 0.43591 0.44391 0.45191 0.45933 0.46276 Eigenvalues --- 0.46592 0.47092 0.47286 0.47483 0.47861 Eigenvalues --- 0.49367 0.49581 0.49921 0.50502 0.52477 Eigenvalues --- 0.53860 0.53965 0.55911 0.57367 0.62367 Eigenvalues --- 0.63466 0.67015 1.26314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.08704196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65898 0.34102 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 0.00000 -0.00000 2.66293 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 -0.00000 0.00000 -0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 0.00000 2.92868 R18 2.89465 0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 0.00000 0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 -0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 -0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04982 0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 -0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65021 -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 0.000101 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.011639D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632901 2.627160 2 9 0 -3.562646 -1.018319 1.751363 3 9 0 -6.953609 -0.906260 -1.480907 4 8 0 -0.769908 0.275728 -1.203479 5 7 0 -2.138953 1.986191 0.764097 6 7 0 1.556368 -1.068364 0.257615 7 7 0 -1.855394 2.696726 -0.349229 8 7 0 -3.726575 3.486146 0.631572 9 7 0 8.613733 0.927725 -1.745974 10 6 0 -1.497856 -0.216102 -0.101695 11 6 0 -0.873057 -1.582471 0.305142 12 6 0 -1.381976 0.793745 1.068192 13 6 0 -2.971751 -0.418645 -0.466331 14 6 0 -0.802266 -2.536174 -0.888784 15 6 0 0.489351 -1.405866 0.914312 16 6 0 -3.934342 -0.803538 0.467692 17 6 0 -3.417777 -0.208098 -1.772176 18 6 0 2.655960 -0.964143 1.077935 19 6 0 -5.274486 -0.974060 0.158749 20 6 0 -4.752326 -0.368031 -2.134230 21 6 0 -3.261101 2.458875 1.325356 22 6 0 2.411910 -1.233568 2.402323 23 6 0 -5.660335 -0.748621 -1.156084 24 6 0 3.943105 -0.572113 0.491568 25 6 0 -2.836279 3.584669 -0.383287 26 6 0 5.139613 -0.644997 1.221767 27 6 0 3.982990 -0.109339 -0.832969 28 6 0 6.342532 -0.258794 0.652492 29 6 0 5.180524 0.278023 -1.414096 30 6 0 6.367944 0.206253 -0.671339 31 6 0 7.605681 0.603714 -1.263624 32 1 0 -1.531016 -2.008843 1.069239 33 1 0 -0.331487 1.063788 1.198751 34 1 0 -1.765601 0.383487 2.000924 35 1 0 -0.133805 -2.135179 -1.652089 36 1 0 -1.794015 -2.674803 -1.327289 37 1 0 -0.424444 -3.511192 -0.570304 38 1 0 -0.985482 1.225371 -1.277937 39 1 0 -2.686370 0.083343 -2.517770 40 1 0 -5.988713 -1.269676 0.918511 41 1 0 -5.088764 -0.202636 -3.151985 42 1 0 -3.687214 2.035997 2.224056 43 1 0 3.095207 -1.209209 3.239883 44 1 0 -2.900740 4.328110 -1.165699 45 1 0 5.137237 -1.017354 2.241171 46 1 0 3.057548 -0.056047 -1.396284 47 1 0 7.264154 -0.319509 1.222269 48 1 0 5.204192 0.637781 -2.437801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545647 4.266736 6.301764 0.000000 5 N 4.998342 3.468239 6.048738 2.944710 0.000000 6 N 2.562172 5.332738 8.687258 3.058257 4.821019 7 N 5.869792 4.596603 6.344605 2.787337 1.350837 8 N 7.094566 4.644460 5.845473 4.734562 2.188144 9 N 9.345232 12.817280 15.677242 9.421896 11.092387 10 C 3.815781 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373409 2.395721 3.814247 12 C 3.593736 2.916440 6.358539 2.409036 1.444788 13 C 4.998380 2.372116 4.137913 2.423563 2.826790 14 C 3.952744 4.110226 6.391108 2.829642 4.997052 15 C 1.749184 4.155662 7.834815 2.983039 4.293785 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233249 3.618393 3.615851 2.751130 3.589286 18 C 2.536737 6.255198 9.944589 4.298686 5.638630 19 C 6.554719 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557672 21 C 5.883993 3.516148 5.730084 4.167395 1.340768 22 C 1.712529 6.013768 10.143942 5.040213 5.810420 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623811 11.078840 5.079814 6.603834 25 C 7.016572 5.125607 6.190770 3.986439 2.087555 26 C 4.702765 8.726348 12.394302 6.453835 7.753072 27 C 4.966845 8.027555 10.984722 4.782843 6.664836 28 C 6.077140 9.994846 13.481764 7.370016 8.774280 29 C 6.285552 9.388485 12.191972 5.954158 7.825413 30 C 6.759512 10.294935 13.392418 7.157997 8.808856 31 C 8.184060 11.681296 14.638995 8.382224 10.048919 32 H 2.797433 2.360921 6.092901 3.311163 4.052529 33 H 3.241581 3.883418 7.410409 2.565923 2.075255 34 H 3.293318 2.292752 6.379814 3.357263 2.058590 35 H 4.400731 4.958610 6.931759 2.533447 5.181144 36 H 4.822407 3.917919 5.456442 3.125661 5.120326 37 H 3.893458 4.631724 7.088361 3.855000 5.911124 38 H 5.145156 4.566463 6.340631 0.976646 2.465612 39 H 6.426969 4.495221 4.501525 2.331781 3.832903 40 H 6.972901 2.577328 2.611570 5.841835 5.044320 41 H 8.347078 5.199730 2.601008 4.762145 5.369175 42 H 5.780776 3.093187 5.749171 4.832931 2.128633 43 H 2.449399 6.824892 11.106590 6.073518 6.613360 44 H 7.958260 6.126310 6.627498 4.578610 3.128740 45 H 4.435313 8.713660 12.651275 6.959312 8.009117 46 H 4.893348 7.393282 10.047551 3.846643 5.986785 47 H 6.780769 10.862222 14.484344 8.413365 9.692501 48 H 7.109454 9.856430 12.292756 6.111015 8.123554 6 7 8 9 10 6 N 0.000000 7 N 5.117058 0.000000 8 N 6.985191 2.255322 0.000000 9 N 7.602970 10.709009 12.825032 0.000000 10 C 3.191196 2.945110 4.383094 10.308066 0.000000 11 C 2.483680 4.438999 5.825805 10.025335 1.556552 12 C 3.571884 2.419616 3.596776 10.385167 1.549792 13 C 4.631425 3.311419 4.125838 11.733441 1.531780 14 C 3.005303 5.365020 6.865232 10.069479 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501105 4.152256 4.297838 12.858918 2.570165 17 C 5.440792 3.592189 4.418235 12.085033 2.544930 18 C 1.375824 5.982563 7.793655 6.859205 4.382382 19 C 6.832220 5.042113 4.744790 14.146639 3.860734 20 C 6.783141 4.579430 4.853504 13.434331 3.840033 21 C 6.065434 2.199277 1.324117 12.360792 3.507280 22 C 2.314956 6.420913 7.943063 7.768022 4.753063 23 C 7.360813 5.196057 4.986822 14.384266 4.326840 24 C 2.448983 6.709310 8.678310 5.391741 5.484776 25 C 6.430927 1.323533 1.353615 11.832964 4.039373 26 C 3.734766 7.909820 9.799182 4.832231 6.781703 27 C 2.828002 6.495747 8.631905 4.832480 5.530445 28 C 4.870184 8.771802 10.742994 3.509818 7.876693 29 C 4.212111 7.515863 9.685723 3.509869 6.824024 30 C 5.063484 8.598226 10.693670 2.592090 7.897701 31 C 6.457879 9.732869 11.845683 1.163535 9.213933 32 H 3.327939 4.925409 5.933543 10.929996 2.141520 33 H 2.999302 2.717539 4.209053 9.418434 2.165571 34 H 4.022745 3.298841 3.917529 11.048349 2.202772 35 H 2.764371 5.292316 7.051411 9.268744 2.819080 36 H 4.039508 5.460191 6.747534 11.021557 2.763150 37 H 3.252149 6.374538 7.830154 10.137793 3.497059 38 H 3.752352 1.945283 4.033723 9.615227 1.929745 39 H 5.199040 3.496121 4.751784 11.357860 2.709179 40 H 7.576645 5.867183 5.274224 15.005315 4.724260 41 H 7.518818 5.168793 5.456920 13.820745 4.711589 42 H 6.403054 3.227062 2.154179 12.973153 3.908243 43 H 3.358837 7.255791 8.682532 7.738177 5.766163 44 H 7.142378 2.102567 2.149672 12.020085 4.873402 45 H 4.093864 8.330753 10.071717 5.636194 7.082053 46 H 2.452287 5.728095 7.917301 5.653431 4.738489 47 H 5.836965 9.733109 11.645946 3.491049 8.862076 48 H 4.845908 7.644549 9.863713 3.491083 7.148703 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060893 0.000000 15 C 1.502808 2.892029 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827788 4.486794 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403998 5.861183 4.277685 2.217225 19 C 4.445692 4.370796 2.449857 4.851627 5.829163 20 C 4.740688 4.792127 2.440265 4.674928 6.151900 21 C 4.803756 2.523866 3.402056 5.991561 5.401025 22 C 3.912916 4.503718 6.154436 4.781119 2.437232 23 C 5.074299 5.062672 2.795197 5.183399 6.522050 24 C 4.924530 5.527618 6.982576 5.318031 3.578027 25 C 5.570234 3.465695 4.006466 6.469734 6.135879 26 C 6.153963 6.680171 8.288253 6.583076 4.722117 27 C 5.200635 5.763058 6.971264 5.365754 4.115760 28 C 7.344215 7.806963 9.382600 7.655724 5.970264 29 C 6.562245 7.035206 8.236698 6.632453 5.501279 30 C 7.522310 7.964444 9.362822 7.679850 6.298498 31 C 8.895472 9.287166 10.656593 8.982926 7.708695 32 H 1.094783 2.806549 2.638641 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187979 2.617990 34 H 2.745415 1.088793 2.861042 4.219342 3.076900 35 H 2.163962 4.187655 3.522279 1.090995 2.739823 36 H 2.169374 4.235437 2.686738 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786057 3.728873 39 H 3.745914 3.881396 2.131158 3.614597 4.907354 40 H 5.161782 5.049964 3.426966 5.636450 6.479496 41 H 5.623864 5.704642 3.426534 5.379735 7.006988 42 H 4.969409 2.862400 3.711514 6.238385 5.568262 43 H 4.949662 5.364070 7.153251 5.830697 3.498206 44 H 6.419489 4.448442 4.798524 7.183221 6.978369 45 H 6.339653 6.867030 8.569989 6.883394 4.849159 46 H 4.546919 5.148316 6.111361 4.615923 3.708976 47 H 8.285553 8.718867 10.374727 8.627704 6.868258 48 H 7.027532 7.462836 8.476366 6.967853 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620443 6.751668 0.000000 19 C 1.385825 2.786133 7.983544 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439793 4.090476 6.840313 4.147257 4.709977 22 C 6.648506 7.243154 1.373373 8.011345 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880882 7.709710 1.467739 9.232352 9.085537 25 C 4.602854 4.080715 7.279529 5.198141 4.728729 26 C 9.106614 9.076535 2.508201 10.473383 10.449396 27 C 8.053432 7.460778 2.478558 9.350514 8.835493 28 C 10.292960 10.057097 3.777477 11.649485 11.440000 29 C 9.369721 8.619473 3.758539 10.646539 9.979854 30 C 10.414133 9.856158 4.267155 11.731512 11.230773 31 C 11.753720 11.065003 5.695684 13.054165 12.426688 32 H 2.755103 3.856966 4.315350 3.989152 4.830250 33 H 4.123338 4.468701 3.612747 5.446804 5.718626 34 H 2.909169 4.161242 4.713620 4.189131 5.156045 35 H 4.550914 3.809532 4.075187 5.572606 4.968501 36 H 3.362230 2.986496 5.339826 4.149037 3.837180 37 H 4.552825 4.616814 4.323546 5.521908 5.572781 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651539 1.083857 3.414797 41 H 3.846535 2.167049 8.857362 3.404489 1.084607 42 H 3.347961 4.591125 7.109872 3.980625 5.090037 43 H 7.567310 8.279005 2.219688 8.921909 9.548426 44 H 5.483621 4.605684 7.994920 5.958342 5.140055 45 H 9.245782 9.484203 2.740927 10.618019 10.833707 46 H 7.274591 6.488008 2.666022 8.525472 7.850861 47 H 11.234321 11.094267 4.655302 12.600675 12.476547 48 H 9.697015 8.688896 4.628180 10.915256 10.011796 21 22 23 24 25 21 C 0.000000 22 C 6.853980 0.000000 23 C 4.711889 8.835076 0.000000 24 C 7.860196 2.536350 9.745357 0.000000 25 C 2.089820 7.649740 5.229715 8.000267 0.000000 26 C 8.956380 3.029933 11.059104 1.403614 9.169576 27 C 7.983166 3.768195 9.669891 1.403619 7.768548 28 C 10.003411 4.411562 12.148238 2.425141 10.004779 29 C 9.139023 4.951281 10.892419 2.426003 8.733018 30 C 10.088587 5.212551 12.075854 2.799651 9.808893 31 C 11.323930 6.617404 13.335200 4.228206 10.894752 32 H 4.797843 4.233773 4.857108 5.688929 5.924603 33 H 3.247296 3.775269 6.101368 4.631245 3.889945 34 H 2.645779 4.497509 5.139778 5.981694 4.132600 35 H 6.304799 4.871532 5.719361 4.864117 6.452123 36 H 5.961838 5.803186 4.322952 6.375272 6.415485 37 H 6.876180 4.697765 5.948906 5.370405 7.496878 38 H 3.671118 5.579693 5.075997 5.536522 3.129239 39 H 4.554457 7.206527 3.375028 7.309972 4.103386 40 H 4.637616 8.530737 2.164087 9.965435 5.932721 41 H 5.520015 9.390062 2.146722 9.746109 5.204138 42 H 1.080769 6.922510 4.803401 8.247759 3.149717 43 H 7.584386 1.081201 9.807965 2.945854 8.443409 44 H 3.135163 8.478637 5.778291 8.578866 1.081215 45 H 9.135369 2.738636 11.322593 2.164555 9.573054 46 H 7.325126 4.028998 8.748647 2.148144 7.001298 47 H 10.886277 5.076643 13.148502 3.409853 10.947107 48 H 9.441341 5.892843 11.027369 3.411068 8.806495 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810333 6.134393 8.076454 7.512755 8.386289 33 H 5.731790 4.911092 6.825698 6.150339 7.008208 34 H 7.024731 6.428073 8.244550 7.740939 8.563116 35 H 6.187780 4.660792 7.125647 5.841428 6.979750 36 H 7.661135 6.340327 8.715505 7.574359 8.680342 37 H 6.510401 5.573785 7.606924 6.818050 7.743781 38 H 6.874852 5.163832 7.721987 6.239843 7.448452 39 H 8.704058 6.881573 9.575421 7.946321 9.241484 40 H 11.149970 10.190629 12.375469 11.514698 12.545635 41 H 11.133062 9.363934 12.047892 10.426388 11.729320 42 H 9.279288 8.531113 10.408250 9.744916 10.622498 43 H 2.927579 4.311147 4.259460 5.312242 5.292636 44 H 9.750849 8.196792 10.477766 9.042773 10.155914 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323077 3.301016 0.000000 34 H 9.926062 2.578044 1.778475 0.000000 35 H 8.219007 3.061664 4.289494 4.727678 0.000000 36 H 9.955250 2.501203 4.743093 4.520060 1.775665 37 H 9.049644 2.483879 4.905981 4.855764 1.774301 38 H 8.613637 4.033235 2.566672 3.473944 3.486924 39 H 10.381232 4.310304 4.507691 4.621309 3.490964 40 H 13.895281 4.521078 6.125993 4.662536 6.452676 41 H 12.859433 5.808501 6.569963 6.159498 5.525941 42 H 11.905664 4.726894 3.641063 2.544243 6.711924 43 H 6.626661 5.172336 4.590748 5.262999 5.934251 44 H 11.147448 6.857701 4.779904 5.184215 7.047454 45 H 4.583085 6.842666 5.943462 7.047641 6.647622 46 H 4.597651 5.563016 4.412913 5.915824 3.817455 47 H 2.673696 8.957248 7.720611 9.090488 8.141768 48 H 2.673387 8.041579 6.636998 8.267101 6.066372 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983406 4.821882 0.000000 39 H 3.133833 4.672217 2.394668 0.000000 40 H 4.961198 6.180781 6.006826 4.954205 0.000000 41 H 4.505163 6.274352 4.731615 2.501101 4.303187 42 H 6.195796 7.016084 4.496713 5.224889 4.234244 43 H 6.849198 5.674910 6.556669 8.261228 9.376035 44 H 7.091667 8.242645 3.647985 4.460056 6.724188 45 H 7.970150 6.712370 7.409563 9.223225 11.207134 46 H 5.513647 4.974389 4.242891 5.854037 9.416263 47 H 9.700416 8.515557 8.757521 10.637815 13.290356 48 H 7.821851 7.237616 6.324762 7.910422 11.839947 41 42 43 44 45 41 H 0.000000 42 H 5.989795 0.000000 43 H 10.432955 7.587127 0.000000 44 H 5.409291 4.166864 9.274828 0.000000 45 H 11.589693 9.337782 2.281254 10.236690 0.000000 46 H 8.334648 7.935699 4.777578 7.401026 4.298872 47 H 13.105050 11.246530 4.716190 11.429253 2.459456 48 H 10.351874 10.136322 6.332084 8.995927 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1768889229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1226300370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 484. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1657 1506. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 484. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2266 83. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001218 -0.000001741 -0.000001455 2 9 0.000000829 -0.000001209 0.000001026 3 9 -0.000000660 0.000000883 0.000002696 4 8 -0.000000552 0.000000751 0.000000521 5 7 0.000000477 -0.000000597 0.000002246 6 7 0.000000194 -0.000000149 -0.000001381 7 7 -0.000000260 0.000000240 0.000002687 8 7 0.000000275 -0.000000374 0.000003971 9 7 -0.000000782 0.000001244 -0.000003418 10 6 0.000000019 0.000000030 0.000000646 11 6 0.000000213 -0.000000202 -0.000000614 12 6 0.000000527 -0.000000728 0.000001206 13 6 -0.000000147 0.000000286 0.000001086 14 6 -0.000000380 0.000000535 -0.000001267 15 6 0.000000407 -0.000000627 -0.000001036 16 6 0.000000191 -0.000000394 0.000001470 17 6 -0.000000888 0.000001120 0.000001399 18 6 0.000000551 -0.000000712 -0.000001854 19 6 0.000000064 -0.000000175 0.000001840 20 6 -0.000001009 0.000001322 0.000002050 21 6 0.000000571 -0.000000918 0.000003190 22 6 0.000001162 -0.000001542 -0.000001945 23 6 -0.000000489 0.000000709 0.000002122 24 6 0.000000231 -0.000000293 -0.000002199 25 6 -0.000000213 0.000000151 0.000003769 26 6 0.000000575 -0.000000763 -0.000002816 27 6 -0.000000386 0.000000579 -0.000001901 28 6 0.000000298 -0.000000406 -0.000003049 29 6 -0.000000708 0.000000967 -0.000002207 30 6 -0.000000250 0.000000529 -0.000002867 31 6 -0.000000644 0.000000870 -0.000003096 32 1 0.000000530 -0.000000735 -0.000000571 33 1 0.000000552 -0.000000802 0.000000887 34 1 0.000000922 -0.000001366 0.000001103 35 1 -0.000000736 0.000001079 -0.000001314 36 1 -0.000000590 0.000000838 -0.000000891 37 1 -0.000000222 0.000000359 -0.000002081 38 1 -0.000000610 0.000000824 0.000001311 39 1 -0.000001147 0.000001609 0.000001354 40 1 0.000000461 -0.000000684 0.000002011 41 1 -0.000001456 0.000002000 0.000002284 42 1 0.000001001 -0.000001524 0.000003133 43 1 0.000001547 -0.000002106 -0.000002222 44 1 -0.000000587 0.000000712 0.000004241 45 1 0.000001078 -0.000001448 -0.000003048 46 1 -0.000000625 0.000000951 -0.000001442 47 1 0.000000594 -0.000000751 -0.000003581 48 1 -0.000001143 0.000001660 -0.000001996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004241 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000024 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 118 DE= 5.91D-11 DEPred=-1.01D-11 R=-5.84D+00 Trust test=-5.84D+00 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-9.00262599D-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= 1.87190244D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 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2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13051 D88 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D89 -2.96780 0.00000 0.00000 0.00003 0.00003 -2.96778 D90 0.17582 0.00000 0.00000 0.00003 0.00003 0.17585 D91 0.18834 0.00000 0.00000 0.00003 0.00003 0.18837 D92 -2.95121 0.00000 0.00000 0.00003 0.00003 -2.95118 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02244 0.00000 0.00000 0.00000 0.00000 0.02244 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.331732D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632913 2.627161 2 9 0 -3.562644 -1.018310 1.751369 3 9 0 -6.953614 -0.906258 -1.480893 4 8 0 -0.769909 0.275715 -1.203488 5 7 0 -2.138944 1.986192 0.764081 6 7 0 1.556365 -1.068366 0.257617 7 7 0 -1.855386 2.696719 -0.349250 8 7 0 -3.726558 3.486156 0.631556 9 7 0 8.613725 0.927753 -1.745963 10 6 0 -1.497855 -0.216108 -0.101699 11 6 0 -0.873059 -1.582476 0.305145 12 6 0 -1.381971 0.793746 1.068182 13 6 0 -2.971752 -0.418649 -0.466331 14 6 0 -0.802269 -2.536185 -0.888777 15 6 0 0.489349 -1.405870 0.914314 16 6 0 -3.934342 -0.803534 0.467698 17 6 0 -3.417780 -0.208108 -1.772175 18 6 0 2.655958 -0.964148 1.077936 19 6 0 -5.274487 -0.974054 0.158758 20 6 0 -4.752331 -0.368039 -2.134225 21 6 0 -3.261087 2.458887 1.325343 22 6 0 2.411910 -1.233578 2.402324 23 6 0 -5.660338 -0.748621 -1.156075 24 6 0 3.943103 -0.572113 0.491570 25 6 0 -2.836267 3.584668 -0.383308 26 6 0 5.139615 -0.645031 1.221758 27 6 0 3.982980 -0.109299 -0.832953 28 6 0 6.342533 -0.258821 0.652485 29 6 0 5.180513 0.278070 -1.414077 30 6 0 6.367938 0.206267 -0.671332 31 6 0 7.605674 0.603735 -1.263615 32 1 0 -1.531019 -2.008843 1.069244 33 1 0 -0.331481 1.063786 1.198739 34 1 0 -1.765596 0.383494 2.000916 35 1 0 -0.133807 -2.135195 -1.652083 36 1 0 -1.794019 -2.674813 -1.327281 37 1 0 -0.424451 -3.511203 -0.570291 38 1 0 -0.985481 1.225358 -1.277950 39 1 0 -2.686374 0.083327 -2.517772 40 1 0 -5.988713 -1.269663 0.918524 41 1 0 -5.088770 -0.202649 -3.151980 42 1 0 -3.687198 2.036017 2.224049 43 1 0 3.095209 -1.209219 3.239882 44 1 0 -2.900727 4.328104 -1.165724 45 1 0 5.137243 -1.017422 2.241149 46 1 0 3.057534 -0.055981 -1.396260 47 1 0 7.264159 -0.319563 1.222253 48 1 0 5.204177 0.637860 -2.437772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545655 4.266737 6.301764 0.000000 5 N 4.998352 3.468240 6.048738 2.944710 0.000000 6 N 2.562172 5.332734 8.687258 3.058256 4.821010 7 N 5.869804 4.596604 6.344603 2.787336 1.350837 8 N 7.094576 4.644466 5.845480 4.734564 2.188144 9 N 9.345231 12.817272 15.677242 9.421891 11.092362 10 C 3.815786 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395721 3.814246 12 C 3.593746 2.916441 6.358538 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952739 4.110228 6.391112 2.829641 4.997052 15 C 1.749184 4.155660 7.834815 2.983042 4.293784 16 C 5.235003 1.353551 3.594936 3.737817 3.330746 17 C 6.233252 3.618393 3.615851 2.751129 3.589286 18 C 2.536736 6.255194 9.944589 4.298688 5.638625 19 C 6.554719 2.338541 2.347876 4.869175 4.354435 20 C 7.394374 4.115342 2.358425 4.140094 4.557672 21 C 5.884002 3.516153 5.730090 4.167396 1.340768 22 C 1.712529 6.013766 10.143942 5.040220 5.810424 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623806 11.078840 5.079814 6.603823 25 C 7.016583 5.125610 6.190773 3.986440 2.087555 26 C 4.702764 8.726347 12.394303 6.453841 7.753078 27 C 4.966844 8.027544 10.984720 4.782833 6.664800 28 C 6.077139 9.994843 13.481765 7.370019 8.774280 29 C 6.285550 9.388474 12.191971 5.954148 7.825376 30 C 6.759511 10.294927 13.392418 7.157994 8.808836 31 C 8.184059 11.681288 14.638995 8.382220 10.048896 32 H 2.797432 2.360921 6.092900 3.311163 4.052530 33 H 3.241592 3.883418 7.410409 2.565925 2.075255 34 H 3.293327 2.292751 6.379811 3.357263 2.058590 35 H 4.400726 4.958612 6.931765 2.533446 5.181144 36 H 4.822403 3.917923 5.456447 3.125658 5.120326 37 H 3.893450 4.631725 7.088364 3.855000 5.911124 38 H 5.145165 4.566463 6.340630 0.976647 2.465611 39 H 6.426973 4.495221 4.501525 2.331780 3.832902 40 H 6.972900 2.577328 2.611570 5.841835 5.044320 41 H 8.347080 5.199730 2.601008 4.762144 5.369175 42 H 5.780785 3.093195 5.749179 4.832933 2.128633 43 H 2.449400 6.824890 11.106591 6.073525 6.613365 44 H 7.958271 6.126313 6.627501 4.578610 3.128740 45 H 4.435313 8.713663 12.651276 6.959323 8.009140 46 H 4.893347 7.393267 10.047548 3.846623 5.986730 47 H 6.780769 10.862222 14.484346 8.413371 9.692511 48 H 7.109453 9.856416 12.292754 6.110999 8.123502 6 7 8 9 10 6 N 0.000000 7 N 5.117050 0.000000 8 N 6.985183 2.255322 0.000000 9 N 7.602970 10.708984 12.825000 0.000000 10 C 3.191193 2.945110 4.383097 10.308059 0.000000 11 C 2.483680 4.438998 5.825807 10.025336 1.556551 12 C 3.571876 2.419616 3.596777 10.385148 1.549792 13 C 4.631423 3.311419 4.125844 11.733437 1.531781 14 C 3.005306 5.365019 6.865236 10.069488 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501103 4.152256 4.297844 12.858912 2.570165 17 C 5.440793 3.592188 4.418241 12.085032 2.544930 18 C 1.375824 5.982561 7.793650 6.859204 4.382381 19 C 6.832219 5.042113 4.744797 14.146635 3.860735 20 C 6.783142 4.579429 4.853511 13.434332 3.840033 21 C 6.065426 2.199277 1.324118 12.360762 3.507283 22 C 2.314956 6.420919 7.943066 7.768020 4.753066 23 C 7.360813 5.196056 4.986829 14.384265 4.326840 24 C 2.448983 6.709301 8.678297 5.391741 5.484772 25 C 6.430920 1.323533 1.353615 11.832934 4.039375 26 C 3.734764 7.909829 9.799188 4.832231 6.781705 27 C 2.828005 6.495709 8.631864 4.832480 5.530434 28 C 4.870183 8.771805 10.742992 3.509818 7.876693 29 C 4.212114 7.515823 9.685678 3.509869 6.824013 30 C 5.063484 8.598206 10.693645 2.592090 7.897695 31 C 6.457880 9.732847 11.845654 1.163535 9.213926 32 H 3.327939 4.925409 5.933547 10.929996 2.141520 33 H 2.999291 2.717540 4.209053 9.418412 2.165571 34 H 4.022738 3.298841 3.917529 11.048332 2.202771 35 H 2.764373 5.292315 7.051415 9.268753 2.819080 36 H 4.039511 5.460189 6.747540 11.021566 2.763150 37 H 3.252155 6.374537 7.830158 10.137808 3.497059 38 H 3.752348 1.945282 4.033723 9.615215 1.929745 39 H 5.199040 3.496119 4.751789 11.357860 2.709178 40 H 7.576643 5.867182 5.274231 15.005310 4.724261 41 H 7.518820 5.168791 5.456926 13.820748 4.711589 42 H 6.403047 3.227062 2.154179 12.973124 3.908247 43 H 3.358837 7.255799 8.682536 7.738173 5.766166 44 H 7.142371 2.102566 2.149672 12.020053 4.873404 45 H 4.093859 8.330779 10.071742 5.636195 7.082060 46 H 2.452293 5.728034 7.917240 5.653431 4.738470 47 H 5.836963 9.733123 11.645956 3.491050 8.862079 48 H 4.845911 7.644491 9.863650 3.491082 7.148687 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892028 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827791 4.486793 17 C 3.560864 3.635362 1.395886 3.611265 4.890554 18 C 3.665174 4.403993 5.861182 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851630 5.829163 20 C 4.740689 4.792127 2.440265 4.674931 6.151901 21 C 4.803758 2.523866 3.402061 5.991565 5.401024 22 C 3.912916 4.503722 6.154438 4.781117 2.437232 23 C 5.074300 5.062672 2.795197 5.183403 6.522050 24 C 4.924530 5.527609 6.982574 5.318034 3.578027 25 C 5.570236 3.465695 4.006469 6.469736 6.135879 26 C 6.153960 6.680176 8.288255 6.583070 4.722115 27 C 5.200637 5.763029 6.971256 5.365771 4.115762 28 C 7.344213 7.806962 9.382601 7.655721 5.970263 29 C 6.562247 7.035178 8.236691 6.632470 5.501280 30 C 7.522310 7.964429 9.362818 7.679857 6.298498 31 C 8.895473 9.287149 10.656589 8.982935 7.708695 32 H 1.094783 2.806550 2.638640 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187978 2.617988 34 H 2.745414 1.088793 2.861040 4.219342 3.076899 35 H 2.163962 4.187654 3.522283 1.090995 2.739823 36 H 2.169374 4.235437 2.686740 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786057 3.728875 39 H 3.745913 3.881395 2.131157 3.614598 4.907356 40 H 5.161783 5.049963 3.426966 5.636454 6.479495 41 H 5.623865 5.704641 3.426534 5.379738 7.006990 42 H 4.969413 2.862401 3.711521 6.238391 5.568262 43 H 4.949662 5.364074 7.153253 5.830695 3.498206 44 H 6.419489 4.448443 4.798526 7.183223 6.978369 45 H 6.339647 6.867047 8.569993 6.883377 4.849155 46 H 4.546925 5.148273 6.111350 4.615954 3.708979 47 H 8.285551 8.718873 10.374729 8.627695 6.868256 48 H 7.027537 7.462798 8.476356 6.967879 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620441 6.751669 0.000000 19 C 1.385825 2.786133 7.983543 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439799 4.090481 6.840307 4.147263 4.709982 22 C 6.648506 7.243157 1.373373 8.011345 8.523836 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880879 7.709711 1.467739 9.232350 9.085538 25 C 4.602857 4.080718 7.279526 5.198144 4.728732 26 C 9.106614 9.076539 2.508201 10.473383 10.449399 27 C 8.053424 7.460775 2.478558 9.350508 8.835492 28 C 10.292959 10.057100 3.777476 11.649484 11.440003 29 C 9.369713 8.619470 3.758539 10.646533 9.979853 30 C 10.414128 9.856158 4.267154 11.731508 11.230773 31 C 11.753715 11.065002 5.695683 13.054161 12.426689 32 H 2.755102 3.856965 4.315350 3.989151 4.830248 33 H 4.123338 4.468701 3.612742 5.446803 5.718626 34 H 2.909167 4.161241 4.713616 4.189129 5.156043 35 H 4.550918 3.809537 4.075187 5.572610 4.968507 36 H 3.362234 2.986497 5.339826 4.149043 3.837183 37 H 4.552826 4.616815 4.323548 5.521910 5.572783 38 H 3.982395 2.866211 4.858417 5.029624 4.178670 39 H 3.355141 1.084345 6.524327 3.870426 2.149190 40 H 2.154289 3.869942 8.651537 1.083857 3.414797 41 H 3.846536 2.167049 8.857364 3.404489 1.084607 42 H 3.347969 4.591131 7.109866 3.980633 5.090043 43 H 7.567309 8.279008 2.219687 8.921908 9.548429 44 H 5.483624 4.605686 7.994917 5.958345 5.140058 45 H 9.245785 9.484207 2.740926 10.618021 10.833710 46 H 7.274579 6.488001 2.666023 8.525463 7.850858 47 H 11.234322 11.094271 4.655301 12.600676 12.476551 48 H 9.697004 8.688891 4.628180 10.915248 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711895 8.835077 0.000000 24 C 7.860183 2.536349 9.745356 0.000000 25 C 2.089819 7.649745 5.229718 8.000256 0.000000 26 C 8.956385 3.029934 11.059105 1.403614 9.169585 27 C 7.983128 3.768193 9.669888 1.403619 7.768507 28 C 10.003408 4.411562 12.148239 2.425141 10.004780 29 C 9.138982 4.951279 10.892416 2.426002 8.732974 30 C 10.088564 5.212549 12.075853 2.799651 9.808870 31 C 11.323903 6.617402 13.335199 4.228206 10.894725 32 H 4.797846 4.233772 4.857106 5.688929 5.924605 33 H 3.247295 3.775274 6.101368 4.631233 3.889945 34 H 2.645779 4.497511 5.139776 5.981685 4.132600 35 H 6.304802 4.871530 5.719367 4.864120 6.452125 36 H 5.961844 5.803185 4.322957 6.375275 6.415487 37 H 6.876184 4.697761 5.948909 5.370412 7.496879 38 H 3.671118 5.579700 5.075996 5.536519 3.129239 39 H 4.554461 7.206531 3.375028 7.309973 4.103388 40 H 4.637622 8.530735 2.164087 9.965432 5.932724 41 H 5.520020 9.390065 2.146722 9.746112 5.204141 42 H 1.080769 6.922511 4.803408 8.247746 3.149716 43 H 7.584389 1.081201 9.807966 2.945853 8.443416 44 H 3.135163 8.478643 5.778294 8.578856 1.081215 45 H 9.135391 2.738639 11.322595 2.164555 9.573081 46 H 7.325070 4.028995 8.748642 2.148144 7.001235 47 H 10.886285 5.076644 13.148504 3.409853 10.947120 48 H 9.441284 5.892839 11.027364 3.411068 8.806431 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810330 6.134396 8.076452 7.512757 8.386289 33 H 5.731795 4.911057 6.825697 6.150304 7.008190 34 H 7.024734 6.428047 8.244549 7.740913 8.563101 35 H 6.187772 4.660812 7.125643 5.841446 6.979757 36 H 7.661129 6.340342 8.715501 7.574375 8.680348 37 H 6.510392 5.573813 7.606920 6.818078 7.743794 38 H 6.874860 5.163811 7.721991 6.239821 7.448443 39 H 8.704062 6.881571 9.575424 7.946319 9.241485 40 H 11.149969 10.190622 12.375468 11.514692 12.545630 41 H 11.133066 9.363934 12.047896 10.426389 11.729323 42 H 9.279291 8.531077 10.408246 9.744878 10.622475 43 H 2.927581 4.311142 4.259459 5.312237 5.292632 44 H 9.750859 8.196750 10.477768 9.042726 10.155891 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323056 3.301017 0.000000 34 H 9.926045 2.578045 1.778475 0.000000 35 H 8.219015 3.061664 4.289492 4.727677 0.000000 36 H 9.955258 2.501204 4.743092 4.520061 1.775665 37 H 9.049659 2.483879 4.905980 4.855764 1.774301 38 H 8.613627 4.033235 2.566673 3.473943 3.486924 39 H 10.381233 4.310302 4.507691 4.621307 3.490968 40 H 13.895277 4.521077 6.125992 4.662534 6.452681 41 H 12.859436 5.808500 6.569964 6.159496 5.525947 42 H 11.905637 4.726899 3.641062 2.544244 6.711929 43 H 6.626657 5.172335 4.590754 5.263003 5.934248 44 H 11.147420 6.857702 4.779904 5.184215 7.047456 45 H 4.583086 6.842660 5.943483 7.047657 6.647604 46 H 4.597651 5.563021 4.412859 5.915787 3.817491 47 H 2.673696 8.957245 7.720619 9.090494 8.141758 48 H 2.673387 8.041583 6.636952 8.267066 6.066400 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821882 0.000000 39 H 3.133832 4.672218 2.394667 0.000000 40 H 4.961204 6.180783 6.006826 4.954205 0.000000 41 H 4.505165 6.274355 4.731614 2.501101 4.303187 42 H 6.195804 7.016089 4.496714 5.224893 4.234252 43 H 6.849197 5.674906 6.556676 8.261233 9.376033 44 H 7.091668 8.242646 3.647985 4.460058 6.724191 45 H 7.970134 6.712345 7.409580 9.223230 11.207135 46 H 5.513675 4.974435 4.242853 5.854031 9.416254 47 H 9.700408 8.515545 8.757531 10.637820 13.290356 48 H 7.821875 7.237655 6.324729 7.910417 11.839938 41 42 43 44 45 41 H 0.000000 42 H 5.989801 0.000000 43 H 10.432958 7.587129 0.000000 44 H 5.409294 4.166864 9.274835 0.000000 45 H 11.589696 9.337802 2.281262 10.236719 0.000000 46 H 8.334647 7.935648 4.777572 7.400962 4.298872 47 H 13.105054 11.246536 4.716191 11.429267 2.459457 48 H 10.351875 10.136269 6.332077 8.995859 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769307699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1226719027 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 489. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2520 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 489. Iteration 1 A^-1*A deviation from orthogonality is 3.81D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001305 -0.000001691 -0.000001290 2 9 0.000000869 -0.000001196 0.000001023 3 9 -0.000000666 0.000000890 0.000002680 4 8 -0.000000532 0.000000786 0.000000667 5 7 0.000000321 -0.000000468 0.000002420 6 7 0.000000113 -0.000000163 -0.000001428 7 7 -0.000000184 0.000000192 0.000002715 8 7 0.000000291 -0.000000556 0.000004154 9 7 -0.000000862 0.000001206 -0.000003359 10 6 -0.000000101 0.000000074 0.000000462 11 6 0.000000132 -0.000000283 -0.000000580 12 6 0.000000444 -0.000000764 0.000001204 13 6 -0.000000286 0.000000204 0.000001269 14 6 -0.000000379 0.000000623 -0.000001256 15 6 0.000000498 -0.000000627 -0.000001263 16 6 0.000000295 -0.000000326 0.000001162 17 6 -0.000000760 0.000001106 0.000001574 18 6 0.000000549 -0.000000659 -0.000001832 19 6 0.000000137 -0.000000177 0.000001882 20 6 -0.000000929 0.000001363 0.000001969 21 6 0.000000541 -0.000000933 0.000003146 22 6 0.000001122 -0.000001595 -0.000001949 23 6 -0.000000619 0.000000636 0.000002249 24 6 0.000000202 -0.000000294 -0.000002193 25 6 -0.000000167 0.000000253 0.000003568 26 6 0.000000517 -0.000000769 -0.000002792 27 6 -0.000000388 0.000000530 -0.000001826 28 6 0.000000353 -0.000000373 -0.000003051 29 6 -0.000000754 0.000000976 -0.000002311 30 6 -0.000000404 0.000000439 -0.000002713 31 6 -0.000000318 0.000000986 -0.000003281 32 1 0.000000521 -0.000000731 -0.000000585 33 1 0.000000582 -0.000000820 0.000000874 34 1 0.000000977 -0.000001322 0.000001123 35 1 -0.000000746 0.000001056 -0.000001316 36 1 -0.000000579 0.000000841 -0.000000886 37 1 -0.000000211 0.000000347 -0.000002078 38 1 -0.000000588 0.000000797 0.000001269 39 1 -0.000001196 0.000001613 0.000001321 40 1 0.000000444 -0.000000682 0.000001980 41 1 -0.000001468 0.000002004 0.000002268 42 1 0.000001072 -0.000001534 0.000003060 43 1 0.000001507 -0.000002123 -0.000002203 44 1 -0.000000582 0.000000733 0.000004229 45 1 0.000001082 -0.000001396 -0.000003053 46 1 -0.000000646 0.000000915 -0.000001443 47 1 0.000000598 -0.000000713 -0.000003588 48 1 -0.000001107 0.000001624 -0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004229 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000040 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= -6.37D-11 DEPred=-5.33D-12 R= 1.19D+01 Trust test= 1.19D+01 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.21397650D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 -0.00000 0.00000 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2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 0.00000 0.00000 0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00001 0.00001 3.12622 D5 -2.85312 0.00000 0.00000 -0.00000 -0.00000 -2.85312 D6 -0.76855 -0.00000 0.00000 -0.00000 -0.00000 -0.76855 D7 1.34125 0.00000 0.00000 -0.00000 -0.00000 1.34125 D8 3.00616 -0.00000 0.00000 -0.00001 -0.00001 3.00616 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01163 -0.00000 0.00000 -0.00000 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1.20573 -0.00000 0.00000 0.00000 0.00000 1.20574 D48 -3.05714 -0.00000 0.00000 -0.00000 -0.00000 -3.05714 D49 0.07309 -0.00000 0.00000 -0.00000 -0.00000 0.07309 D50 1.15562 -0.00000 0.00000 0.00000 0.00000 1.15562 D51 -1.99734 -0.00000 0.00000 0.00000 0.00000 -1.99734 D52 -0.95590 0.00000 0.00000 -0.00000 -0.00000 -0.95590 D53 2.17433 0.00000 0.00000 -0.00000 -0.00000 2.17433 D54 1.11578 -0.00000 0.00000 -0.00000 -0.00000 1.11577 D55 -0.98278 -0.00000 0.00000 -0.00000 -0.00000 -0.98279 D56 -3.07506 -0.00000 0.00000 -0.00000 -0.00000 -3.07506 D57 -1.05358 0.00000 0.00000 -0.00000 -0.00000 -1.05358 D58 3.13104 0.00000 0.00000 -0.00000 -0.00000 3.13104 D59 1.03877 0.00000 0.00000 -0.00000 -0.00000 1.03877 D60 -3.12177 -0.00000 0.00000 -0.00000 -0.00000 -3.12178 D61 1.06285 -0.00000 0.00000 -0.00000 -0.00000 1.06285 D62 -1.02942 -0.00000 0.00000 -0.00000 -0.00000 -1.02943 D63 1.87915 -0.00000 0.00000 -0.00002 -0.00002 1.87912 D64 -1.25134 -0.00000 0.00000 -0.00002 -0.00002 -1.25136 D65 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0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.058604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632881 2.627162 2 9 0 -3.562650 -1.018332 1.751356 3 9 0 -6.953602 -0.906266 -1.480925 4 8 0 -0.769906 0.275746 -1.203466 5 7 0 -2.138966 1.986190 0.764114 6 7 0 1.556371 -1.068361 0.257614 7 7 0 -1.855404 2.696735 -0.349204 8 7 0 -3.726600 3.486132 0.631587 9 7 0 8.613744 0.927686 -1.745990 10 6 0 -1.497856 -0.216095 -0.101689 11 6 0 -0.873054 -1.582464 0.305141 12 6 0 -1.381985 0.793746 1.068205 13 6 0 -2.971750 -0.418640 -0.466332 14 6 0 -0.802260 -2.536160 -0.888790 15 6 0 0.489353 -1.405857 0.914311 16 6 0 -3.934342 -0.803543 0.467685 17 6 0 -3.417772 -0.208087 -1.772176 18 6 0 2.655963 -0.964134 1.077935 19 6 0 -5.274485 -0.974070 0.158736 20 6 0 -4.752319 -0.368023 -2.134236 21 6 0 -3.261123 2.458861 1.325367 22 6 0 2.411910 -1.233550 2.402324 23 6 0 -5.660330 -0.748624 -1.156097 24 6 0 3.943110 -0.572113 0.491565 25 6 0 -2.836297 3.584670 -0.383264 26 6 0 5.139613 -0.644967 1.221775 27 6 0 3.983000 -0.109377 -0.832984 28 6 0 6.342533 -0.258774 0.652496 29 6 0 5.180536 0.277975 -1.414115 30 6 0 6.367952 0.206234 -0.671348 31 6 0 7.605691 0.603684 -1.263638 32 1 0 -1.531012 -2.008842 1.069236 33 1 0 -0.331498 1.063793 1.198769 34 1 0 -1.765610 0.383481 2.000934 35 1 0 -0.133803 -2.135158 -1.652094 36 1 0 -1.794010 -2.674791 -1.327294 37 1 0 -0.424434 -3.511178 -0.570316 38 1 0 -0.985483 1.225388 -1.277920 39 1 0 -2.686364 0.083363 -2.517766 40 1 0 -5.988713 -1.269693 0.918494 41 1 0 -5.088754 -0.202622 -3.151991 42 1 0 -3.687239 2.035972 2.224062 43 1 0 3.095206 -1.209188 3.239885 44 1 0 -2.900758 4.328116 -1.165671 45 1 0 5.137233 -1.017292 2.241190 46 1 0 3.057562 -0.056107 -1.396308 47 1 0 7.264152 -0.319466 1.222282 48 1 0 5.204209 0.637703 -2.437831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771110 4.686017 0.000000 4 O 4.545636 4.266735 6.301765 0.000000 5 N 4.998328 3.468238 6.048738 2.944710 0.000000 6 N 2.562172 5.332743 8.687258 3.058258 4.821031 7 N 5.869777 4.596603 6.344606 2.787339 1.350837 8 N 7.094554 4.644455 5.845461 4.734559 2.188144 9 N 9.345234 12.817293 15.677242 9.421902 11.092422 10 C 3.815774 2.888033 5.669549 1.409160 2.451672 11 C 2.840281 3.105432 6.373409 2.395720 3.814247 12 C 3.593723 2.916440 6.358539 2.409036 1.444788 13 C 4.998376 2.372116 4.137913 2.423563 2.826789 14 C 3.952750 4.110222 6.391102 2.829643 4.997052 15 C 1.749184 4.155665 7.834815 2.983035 4.293787 16 C 5.235002 1.353551 3.594936 3.737816 3.330745 17 C 6.233246 3.618393 3.615851 2.751131 3.589285 18 C 2.536737 6.255204 9.944589 4.298682 5.638638 19 C 6.554720 2.338541 2.347876 4.869175 4.354435 20 C 7.394369 4.115342 2.358425 4.140095 4.557671 21 C 5.883981 3.516142 5.730075 4.167392 1.340768 22 C 1.712529 6.013772 10.143942 5.040203 5.810416 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975738 7.623819 11.078841 5.079814 6.603850 25 C 7.016557 5.125604 6.190765 3.986437 2.087555 26 C 4.702765 8.726353 12.394302 6.453829 7.753073 27 C 4.966846 8.027568 10.984723 4.782854 6.664878 28 C 6.077140 9.994852 13.481763 7.370013 8.774289 29 C 6.285553 9.388499 12.191973 5.954169 7.825458 30 C 6.759513 10.294946 13.392418 7.158001 8.808884 31 C 8.184061 11.681308 14.638995 8.382230 10.048952 32 H 2.797435 2.360921 6.092904 3.311163 4.052528 33 H 3.241564 3.883419 7.410409 2.565921 2.075255 34 H 3.293307 2.292754 6.379816 3.357263 2.058590 35 H 4.400737 4.958606 6.931749 2.533447 5.181144 36 H 4.822412 3.917912 5.456435 3.125667 5.120325 37 H 3.893470 4.631722 7.088358 3.855000 5.911124 38 H 5.145143 4.566462 6.340632 0.976646 2.465612 39 H 6.426964 4.495221 4.501525 2.331782 3.832902 40 H 6.972904 2.577329 2.611570 5.841836 5.044320 41 H 8.347076 5.199730 2.601008 4.762146 5.369174 42 H 5.780767 3.093177 5.749158 4.832927 2.128632 43 H 2.449398 6.824895 11.106591 6.073507 6.613353 44 H 7.958245 6.126308 6.627495 4.578609 3.128740 45 H 4.435313 8.713661 12.651275 6.959302 8.009102 46 H 4.893349 7.393299 10.047554 3.846663 5.986844 47 H 6.780769 10.862227 14.484343 8.413359 9.692501 48 H 7.109456 9.856447 12.292757 6.111032 8.123613 6 7 8 9 10 6 N 0.000000 7 N 5.117068 0.000000 8 N 6.985203 2.255322 0.000000 9 N 7.602970 10.709043 12.825078 0.000000 10 C 3.191201 2.945111 4.383090 10.308076 0.000000 11 C 2.483680 4.439000 5.825801 10.025335 1.556552 12 C 3.571896 2.419616 3.596776 10.385193 1.549792 13 C 4.631427 3.311421 4.125830 11.733448 1.531780 14 C 3.005298 5.365021 6.865225 10.069467 2.546779 15 C 1.297568 4.891382 6.464190 8.861623 2.529188 16 C 5.501108 4.152257 4.297830 12.858926 2.570165 17 C 5.440792 3.592190 4.418225 12.085034 2.544930 18 C 1.375824 5.982568 7.793665 6.859205 4.382384 19 C 6.832222 5.042115 4.744780 14.146645 3.860734 20 C 6.783140 4.579431 4.853493 13.434331 3.840033 21 C 6.065447 2.199277 1.324117 12.360834 3.507276 22 C 2.314955 6.420905 7.943061 7.768024 4.753060 23 C 7.360814 5.196059 4.986811 14.384268 4.326840 24 C 2.448983 6.709324 8.678330 5.391742 5.484780 25 C 6.430938 1.323533 1.353615 11.833006 4.039371 26 C 3.734767 7.909817 9.799186 4.832231 6.781702 27 C 2.828000 6.495789 8.631952 4.832481 5.530459 28 C 4.870185 8.771807 10.743007 3.509818 7.876695 29 C 4.212109 7.515909 9.685775 3.509870 6.824038 30 C 5.063484 8.598253 10.693706 2.592091 7.897709 31 C 6.457879 9.732901 11.845725 1.163535 9.213942 32 H 3.327938 4.925409 5.933539 10.929995 2.141520 33 H 2.999317 2.717538 4.209055 9.418465 2.165570 34 H 4.022757 3.298842 3.917530 11.048375 2.202772 35 H 2.764367 5.292317 7.051404 9.268733 2.819079 36 H 4.039505 5.460194 6.747526 11.021547 2.763151 37 H 3.252140 6.374539 7.830149 10.137771 3.497059 38 H 3.752356 1.945285 4.033721 9.615242 1.929745 39 H 5.199039 3.496122 4.751775 11.357859 2.709179 40 H 7.576648 5.867184 5.274215 15.005323 4.724260 41 H 7.518816 5.168794 5.456907 13.820741 4.711589 42 H 6.403067 3.227062 2.154179 12.973196 3.908238 43 H 3.358837 7.255780 8.682528 7.738181 5.766158 44 H 7.142388 2.102567 2.149672 12.020127 4.873401 45 H 4.093868 8.330733 10.071702 5.636194 7.082048 46 H 2.452282 5.728158 7.917365 5.653432 4.738509 47 H 5.836967 9.733105 11.645949 3.491050 8.862075 48 H 4.845905 7.644613 9.863784 3.491084 7.148721 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060890 0.000000 15 C 1.502808 2.892031 3.854868 2.489382 0.000000 16 C 3.163008 3.070258 1.395393 3.827783 4.486796 17 C 3.560863 3.635363 1.395886 3.611260 4.890551 18 C 3.665174 4.404005 5.861184 4.277684 2.217226 19 C 4.445691 4.370796 2.449857 4.851621 5.829165 20 C 4.740688 4.792127 2.440265 4.674924 6.151899 21 C 4.803753 2.523866 3.402049 5.991555 5.401026 22 C 3.912916 4.503715 6.154434 4.781121 2.437232 23 C 5.074299 5.062673 2.795197 5.183394 6.522050 24 C 4.924530 5.527632 6.982579 5.318026 3.578027 25 C 5.570233 3.465695 4.006463 6.469731 6.135879 26 C 6.153964 6.680174 8.288253 6.583080 4.722118 27 C 5.200632 5.763091 6.971272 5.365734 4.115759 28 C 7.344216 7.806971 9.382601 7.655725 5.970265 29 C 6.562242 7.035241 8.236706 6.632433 5.501277 30 C 7.522309 7.964467 9.362827 7.679840 6.298498 31 C 8.895472 9.287192 10.656599 8.982915 7.708695 32 H 1.094783 2.806548 2.638643 2.154765 2.114112 33 H 2.845088 1.092472 3.455590 4.187980 2.617992 34 H 2.745416 1.088793 2.861044 4.219342 3.076904 35 H 2.163962 4.187656 3.522274 1.090995 2.739824 36 H 2.169373 4.235437 2.686735 1.093193 3.442198 37 H 2.165092 4.704682 4.007920 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786058 3.728870 39 H 3.745914 3.881396 2.131158 3.614597 4.907352 40 H 5.161782 5.049964 3.426966 5.636444 6.479498 41 H 5.623864 5.704642 3.426534 5.379731 7.006987 42 H 4.969404 2.862399 3.711505 6.238377 5.568264 43 H 4.949661 5.364064 7.153249 5.830700 3.498206 44 H 6.419488 4.448442 4.798521 7.183219 6.978368 45 H 6.339657 6.867019 8.569986 6.883408 4.849162 46 H 4.546914 5.148364 6.111373 4.615892 3.708973 47 H 8.285555 8.718868 10.374726 8.627709 6.868259 48 H 7.027528 7.462881 8.476377 6.967826 6.135377 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620447 6.751666 0.000000 19 C 1.385825 2.786133 7.983547 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439785 4.090467 6.840323 4.147248 4.709967 22 C 6.648508 7.243150 1.373373 8.011347 8.523831 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880887 7.709709 1.467739 9.232356 9.085536 25 C 4.602851 4.080710 7.279536 5.198138 4.728724 26 C 9.106616 9.076532 2.508201 10.473385 10.449393 27 C 8.053441 7.460781 2.478558 9.350520 8.835494 28 C 10.292963 10.057095 3.777477 11.649487 11.439998 29 C 9.369731 8.619476 3.758539 10.646546 9.979854 30 C 10.414140 9.856159 4.267155 11.731517 11.230771 31 C 11.753728 11.065004 5.695685 13.054171 12.426687 32 H 2.755105 3.856968 4.315351 3.989154 4.830252 33 H 4.123338 4.468700 3.612757 5.446804 5.718625 34 H 2.909171 4.161244 4.713629 4.189133 5.156046 35 H 4.550908 3.809525 4.075187 5.572598 4.968493 36 H 3.362223 2.986496 5.339825 4.149029 3.837177 37 H 4.552822 4.616812 4.323541 5.521905 5.572779 38 H 3.982395 2.866211 4.858414 5.029625 4.178671 39 H 3.355141 1.084345 6.524322 3.870426 2.149189 40 H 2.154289 3.869942 8.651543 1.083857 3.414797 41 H 3.846535 2.167049 8.857359 3.404489 1.084607 42 H 3.347950 4.591114 7.109885 3.980612 5.090024 43 H 7.567311 8.279000 2.219688 8.921910 9.548423 44 H 5.483619 4.605680 7.994925 5.958339 5.140050 45 H 9.245782 9.484199 2.740928 10.618020 10.833704 46 H 7.274603 6.488013 2.666022 8.525480 7.850864 47 H 11.234323 11.094263 4.655302 12.600676 12.476543 48 H 9.697027 8.688901 4.628180 10.915264 10.011798 21 22 23 24 25 21 C 0.000000 22 C 6.853980 0.000000 23 C 4.711880 8.835076 0.000000 24 C 7.860216 2.536350 9.745358 0.000000 25 C 2.089820 7.649734 5.229710 8.000283 0.000000 26 C 8.956386 3.029932 11.059104 1.403614 9.169575 27 C 7.983211 3.768197 9.669894 1.403619 7.768594 28 C 10.003425 4.411563 12.148237 2.425142 10.004787 29 C 9.139072 4.951283 10.892421 2.426003 8.733069 30 C 10.088621 5.212553 12.075855 2.799652 9.808925 31 C 11.323969 6.617406 13.335201 4.228207 10.894789 32 H 4.797838 4.233774 4.857110 5.688928 5.924601 33 H 3.247298 3.775264 6.101368 4.631263 3.889945 34 H 2.645780 4.497508 5.139780 5.981708 4.132600 35 H 6.304793 4.871536 5.719353 4.864113 6.452119 36 H 5.961830 5.803188 4.322946 6.375268 6.415482 37 H 6.876175 4.697768 5.948903 5.370394 7.496875 38 H 3.671116 5.579683 5.075998 5.536526 3.129238 39 H 4.554450 7.206521 3.375028 7.309969 4.103381 40 H 4.637608 8.530740 2.164087 9.965439 5.932718 41 H 5.520006 9.390058 2.146722 9.746106 5.204132 42 H 1.080769 6.922513 4.803387 8.247780 3.149717 43 H 7.584384 1.081201 9.807965 2.945856 8.443401 44 H 3.135163 8.478630 5.778288 8.578881 1.081215 45 H 9.135357 2.738634 11.322592 2.164556 9.573034 46 H 7.325186 4.029000 8.748652 2.148144 7.001363 47 H 10.886282 5.076642 13.148501 3.409853 10.947105 48 H 9.441405 5.892845 11.027372 3.411068 8.806565 26 27 28 29 30 26 C 0.000000 27 C 2.417983 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717231 2.451728 2.451552 1.428556 32 H 6.810335 6.134390 8.076455 7.512752 8.386288 33 H 5.731792 4.911135 6.825707 6.150381 7.008236 34 H 7.024735 6.428104 8.244560 7.740971 8.563138 35 H 6.187786 4.660772 7.125649 5.841407 6.979741 36 H 7.661139 6.340310 8.715505 7.574341 8.680333 37 H 6.510405 5.573753 7.606921 6.818018 7.743763 38 H 6.874846 5.163855 7.721986 6.239866 7.448463 39 H 8.704053 6.881574 9.575416 7.946322 9.241482 40 H 11.149973 10.190636 12.375473 11.514706 12.545641 41 H 11.133058 9.363931 12.047887 10.426384 11.729316 42 H 9.279296 8.531157 10.408267 9.744964 10.622533 43 H 2.927578 4.311151 4.259460 5.312247 5.292639 44 H 9.750847 8.196838 10.477772 9.042825 10.155946 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323107 3.301015 0.000000 34 H 9.926087 2.578043 1.778474 0.000000 35 H 8.218997 3.061664 4.289498 4.727679 0.000000 36 H 9.955241 2.501202 4.743094 4.520059 1.775665 37 H 9.049623 2.483880 4.905982 4.855765 1.774300 38 H 8.613651 4.033235 2.566670 3.473944 3.486924 39 H 10.381231 4.310306 4.507690 4.621310 3.490959 40 H 13.895289 4.521079 6.125993 4.662538 6.452668 41 H 12.859429 5.808504 6.569962 6.159500 5.525932 42 H 11.905703 4.726887 3.641066 2.544243 6.711917 43 H 6.626665 5.172336 4.590740 5.262997 5.934255 44 H 11.147486 6.857700 4.779904 5.184215 7.047451 45 H 4.583085 6.842670 5.943448 7.047633 6.647639 46 H 4.597652 5.563011 4.412972 5.915866 3.817419 47 H 2.673696 8.957250 7.720612 9.090491 8.141775 48 H 2.673388 8.041574 6.637052 8.267142 6.066342 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983410 4.821882 0.000000 39 H 3.133837 4.672217 2.394669 0.000000 40 H 4.961189 6.180777 6.006827 4.954205 0.000000 41 H 4.505162 6.274350 4.731616 2.501101 4.303187 42 H 6.195784 7.016077 4.496711 5.224880 4.234231 43 H 6.849201 5.674915 6.556657 8.261222 9.376039 44 H 7.091666 8.242643 3.647985 4.460051 6.724186 45 H 7.970163 6.712389 7.409548 9.223219 11.207136 46 H 5.513621 4.974341 4.242930 5.854042 9.416272 47 H 9.700422 8.515561 8.757514 10.637810 13.290359 48 H 7.821826 7.237572 6.324797 7.910425 11.839956 41 42 43 44 45 41 H 0.000000 42 H 5.989782 0.000000 43 H 10.432951 7.587130 0.000000 44 H 5.409286 4.166865 9.274818 0.000000 45 H 11.589689 9.337774 2.281247 10.236668 0.000000 46 H 8.334647 7.935755 4.777583 7.401093 4.298872 47 H 13.105044 11.246538 4.716189 11.429248 2.459455 48 H 10.351871 10.136383 6.332089 8.996001 4.963540 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628040 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1767797419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1225208240 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2812. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3421 3130. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001175 -0.000001815 -0.000001607 2 9 0.000000786 -0.000001211 0.000001005 3 9 -0.000000683 0.000000870 0.000002701 4 8 -0.000000632 0.000000733 0.000000400 5 7 0.000000387 -0.000000662 0.000002173 6 7 0.000000222 -0.000000178 -0.000001365 7 7 -0.000000155 0.000000166 0.000002607 8 7 0.000000247 -0.000000336 0.000003887 9 7 -0.000000819 0.000001235 -0.000003412 10 6 0.000000110 -0.000000051 0.000000791 11 6 0.000000215 -0.000000098 -0.000000605 12 6 0.000000571 -0.000000644 0.000001166 13 6 -0.000000078 0.000000357 0.000000926 14 6 -0.000000372 0.000000428 -0.000001288 15 6 0.000000378 -0.000000568 -0.000000869 16 6 0.000000127 -0.000000444 0.000001658 17 6 -0.000000914 0.000001123 0.000001364 18 6 0.000000414 -0.000000760 -0.000001900 19 6 0.000000065 -0.000000171 0.000001831 20 6 -0.000001085 0.000001290 0.000002087 21 6 0.000000723 -0.000000897 0.000003221 22 6 0.000001219 -0.000001514 -0.000001836 23 6 -0.000000371 0.000000773 0.000002051 24 6 0.000000338 -0.000000298 -0.000002185 25 6 -0.000000331 0.000000146 0.000003993 26 6 0.000000696 -0.000000745 -0.000002836 27 6 -0.000000372 0.000000651 -0.000002029 28 6 0.000000237 -0.000000426 -0.000003072 29 6 -0.000000602 0.000000957 -0.000002108 30 6 -0.000000271 0.000000542 -0.000002933 31 6 -0.000000749 0.000000855 -0.000003034 32 1 0.000000555 -0.000000739 -0.000000570 33 1 0.000000520 -0.000000773 0.000000900 34 1 0.000000878 -0.000001401 0.000001079 35 1 -0.000000727 0.000001096 -0.000001310 36 1 -0.000000590 0.000000835 -0.000000897 37 1 -0.000000235 0.000000374 -0.000002084 38 1 -0.000000614 0.000000851 0.000001333 39 1 -0.000001114 0.000001610 0.000001378 40 1 0.000000466 -0.000000685 0.000002020 41 1 -0.000001457 0.000001997 0.000002287 42 1 0.000000959 -0.000001478 0.000003131 43 1 0.000001595 -0.000002087 -0.000002229 44 1 -0.000000571 0.000000691 0.000004228 45 1 0.000001051 -0.000001472 -0.000003024 46 1 -0.000000622 0.000000959 -0.000001440 47 1 0.000000588 -0.000000758 -0.000003577 48 1 -0.000001159 0.000001670 -0.000002007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004228 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000054 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= 1.59D-11 DEPred=-2.06D-11 R=-7.73D-01 Trust test=-7.73D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-5.21972754D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000366 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-3.150815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632930 2.627158 2 9 0 -3.562641 -1.018304 1.751373 3 9 0 -6.953620 -0.906251 -1.480881 4 8 0 -0.769910 0.275702 -1.203496 5 7 0 -2.138933 1.986191 0.764070 6 7 0 1.556362 -1.068369 0.257617 7 7 0 -1.855377 2.696712 -0.349265 8 7 0 -3.726538 3.486166 0.631549 9 7 0 8.613716 0.927783 -1.745952 10 6 0 -1.497854 -0.216114 -0.101704 11 6 0 -0.873061 -1.582482 0.305144 12 6 0 -1.381964 0.793744 1.068173 13 6 0 -2.971753 -0.418652 -0.466330 14 6 0 -0.802273 -2.536195 -0.888775 15 6 0 0.489347 -1.405878 0.914313 16 6 0 -3.934342 -0.803530 0.467702 17 6 0 -3.417784 -0.208114 -1.772174 18 6 0 2.655956 -0.964155 1.077936 19 6 0 -5.274489 -0.974047 0.158766 20 6 0 -4.752336 -0.368042 -2.134220 21 6 0 -3.261069 2.458897 1.325338 22 6 0 2.411909 -1.233593 2.402322 23 6 0 -5.660342 -0.748617 -1.156066 24 6 0 3.943099 -0.572114 0.491571 25 6 0 -2.836252 3.584668 -0.383321 26 6 0 5.139613 -0.645041 1.221756 27 6 0 3.982974 -0.109284 -0.832946 28 6 0 6.342529 -0.258824 0.652485 29 6 0 5.180506 0.278093 -1.414068 30 6 0 6.367932 0.206282 -0.671325 31 6 0 7.605667 0.603758 -1.263606 32 1 0 -1.531022 -2.008846 1.069244 33 1 0 -0.331473 1.063780 1.198728 34 1 0 -1.765590 0.383495 2.000910 35 1 0 -0.133809 -2.135210 -1.652081 36 1 0 -1.794023 -2.674821 -1.327280 37 1 0 -0.424459 -3.511213 -0.570286 38 1 0 -0.985480 1.225346 -1.277961 39 1 0 -2.686379 0.083315 -2.517774 40 1 0 -5.988713 -1.269651 0.918535 41 1 0 -5.088778 -0.202654 -3.151975 42 1 0 -3.687178 2.036034 2.224047 43 1 0 3.095209 -1.209237 3.239880 44 1 0 -2.900712 4.328101 -1.165740 45 1 0 5.137243 -1.017445 2.241142 46 1 0 3.057527 -0.055959 -1.396250 47 1 0 7.264157 -0.319572 1.222251 48 1 0 5.204167 0.637896 -2.437758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545662 4.266737 6.301763 0.000000 5 N 4.998361 3.468242 6.048738 2.944710 0.000000 6 N 2.562171 5.332730 8.687258 3.058255 4.821001 7 N 5.869814 4.596604 6.344602 2.787335 1.350837 8 N 7.094584 4.644472 5.845489 4.734566 2.188144 9 N 9.345230 12.817262 15.677241 9.421885 11.092336 10 C 3.815791 2.888035 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373411 2.395722 3.814246 12 C 3.593754 2.916441 6.358538 2.409037 1.444788 13 C 4.998385 2.372117 4.137913 2.423562 2.826791 14 C 3.952735 4.110231 6.391116 2.829640 4.997053 15 C 1.749183 4.155658 7.834815 2.983045 4.293782 16 C 5.235003 1.353550 3.594936 3.737817 3.330747 17 C 6.233255 3.618394 3.615851 2.751129 3.589286 18 C 2.536736 6.255190 9.944588 4.298690 5.638618 19 C 6.554718 2.338541 2.347876 4.869174 4.354436 20 C 7.394375 4.115342 2.358425 4.140093 4.557672 21 C 5.884009 3.516159 5.730097 4.167399 1.340768 22 C 1.712529 6.013762 10.143942 5.040226 5.810426 23 C 7.505944 3.595314 1.342728 4.996779 4.854526 24 C 3.975737 7.623800 11.078840 5.079814 6.603810 25 C 7.016592 5.125613 6.190776 3.986441 2.087555 26 C 4.702764 8.726342 12.394303 6.453842 7.753070 27 C 4.966843 8.027536 10.984719 4.782827 6.664775 28 C 6.077139 9.994837 13.481765 7.370019 8.774267 29 C 6.285550 9.388465 12.191970 5.954141 7.825348 30 C 6.759511 10.294919 13.392418 7.157990 8.808814 31 C 8.184058 11.681279 14.638995 8.382215 10.048872 32 H 2.797430 2.360921 6.092899 3.311163 4.052531 33 H 3.241603 3.883418 7.410409 2.565926 2.075255 34 H 3.293334 2.292750 6.379809 3.357263 2.058590 35 H 4.400722 4.958615 6.931773 2.533446 5.181145 36 H 4.822400 3.917928 5.456452 3.125654 5.120327 37 H 3.893443 4.631726 7.088367 3.854999 5.911124 38 H 5.145174 4.566464 6.340629 0.976647 2.465610 39 H 6.426976 4.495221 4.501526 2.331778 3.832902 40 H 6.972898 2.577328 2.611570 5.841835 5.044321 41 H 8.347082 5.199730 2.601008 4.762144 5.369175 42 H 5.780791 3.093204 5.749189 4.832937 2.128633 43 H 2.449401 6.824887 11.106590 6.073532 6.613369 44 H 7.958281 6.126315 6.627504 4.578611 3.128740 45 H 4.435312 8.713659 12.651276 6.959327 8.009140 46 H 4.893347 7.393258 10.047548 3.846613 5.986699 47 H 6.780768 10.862217 14.484346 8.413373 9.692501 48 H 7.109452 9.856406 12.292754 6.110989 8.123468 6 7 8 9 10 6 N 0.000000 7 N 5.117041 0.000000 8 N 6.985174 2.255322 0.000000 9 N 7.602970 10.708957 12.824965 0.000000 10 C 3.191189 2.945109 4.383100 10.308051 0.000000 11 C 2.483680 4.438997 5.825810 10.025336 1.556551 12 C 3.571866 2.419616 3.596777 10.385129 1.549792 13 C 4.631421 3.311418 4.125850 11.733432 1.531781 14 C 3.005310 5.365017 6.865241 10.069496 2.546780 15 C 1.297568 4.891381 6.464189 8.861623 2.529189 16 C 5.501100 4.152255 4.297851 12.858906 2.570166 17 C 5.440793 3.592186 4.418248 12.085030 2.544930 18 C 1.375824 5.982556 7.793641 6.859204 4.382380 19 C 6.832217 5.042112 4.744805 14.146630 3.860735 20 C 6.783142 4.579427 4.853520 13.434332 3.840034 21 C 6.065417 2.199277 1.324118 12.360730 3.507286 22 C 2.314956 6.420924 7.943066 7.768020 4.753068 23 C 7.360813 5.196054 4.986838 14.384263 4.326840 24 C 2.448983 6.709289 8.678281 5.391740 5.484768 25 C 6.430911 1.323533 1.353614 11.832902 4.039376 26 C 3.734763 7.909824 9.799176 4.832231 6.781703 27 C 2.828006 6.495684 8.631835 4.832480 5.530426 28 C 4.870183 8.771794 10.742975 3.509818 7.876690 29 C 4.212114 7.515795 9.685645 3.509869 6.824004 30 C 5.063484 8.598185 10.693618 2.592090 7.897689 31 C 6.457880 9.732822 11.845622 1.163535 9.213919 32 H 3.327939 4.925408 5.933550 10.929997 2.141520 33 H 2.999279 2.717542 4.209051 9.418389 2.165571 34 H 4.022729 3.298841 3.917529 11.048313 2.202770 35 H 2.764375 5.292315 7.051421 9.268761 2.819081 36 H 4.039513 5.460187 6.747547 11.021573 2.763149 37 H 3.252163 6.374536 7.830163 10.137825 3.497059 38 H 3.752345 1.945280 4.033725 9.615203 1.929745 39 H 5.199041 3.496117 4.751795 11.357860 2.709178 40 H 7.576641 5.867182 5.274239 15.005304 4.724261 41 H 7.518821 5.168790 5.456935 13.820750 4.711589 42 H 6.403037 3.227062 2.154179 12.973092 3.908251 43 H 3.358837 7.255805 8.682536 7.738171 5.766169 44 H 7.142363 2.102566 2.149671 12.020020 4.873404 45 H 4.093858 8.330781 10.071739 5.636195 7.082060 46 H 2.452294 5.728002 7.917206 5.653431 4.738460 47 H 5.836963 9.733115 11.645941 3.491050 8.862076 48 H 4.845912 7.644455 9.863609 3.491082 7.148676 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905660 3.060897 0.000000 15 C 1.502808 2.892026 3.854868 2.489382 0.000000 16 C 3.163009 3.070257 1.395394 3.827794 4.486792 17 C 3.560864 3.635362 1.395886 3.611267 4.890555 18 C 3.665174 4.403987 5.861181 4.277688 2.217225 19 C 4.445693 4.370795 2.449857 4.851634 5.829162 20 C 4.740689 4.792127 2.440265 4.674935 6.151902 21 C 4.803761 2.523867 3.402067 5.991570 5.401023 22 C 3.912916 4.503723 6.154439 4.781115 2.437232 23 C 5.074301 5.062671 2.795197 5.183407 6.522050 24 C 4.924530 5.527598 6.982572 5.318038 3.578027 25 C 5.570237 3.465696 4.006472 6.469738 6.135879 26 C 6.153960 6.680169 8.288254 6.583070 4.722115 27 C 5.200638 5.763009 6.971252 5.365781 4.115763 28 C 7.344213 7.806952 9.382598 7.655724 5.970262 29 C 6.562248 7.035157 8.236686 6.632481 5.501281 30 C 7.522310 7.964412 9.362814 7.679864 6.298498 31 C 8.895473 9.287131 10.656584 8.982943 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187976 2.617986 34 H 2.745414 1.088793 2.861039 4.219342 3.076896 35 H 2.163962 4.187654 3.522287 1.090995 2.739822 36 H 2.169374 4.235437 2.686742 1.093193 3.442199 37 H 2.165093 4.704681 4.007924 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728877 39 H 3.745913 3.881395 2.131157 3.614599 4.907357 40 H 5.161783 5.049963 3.426966 5.636458 6.479494 41 H 5.623866 5.704641 3.426534 5.379741 7.006991 42 H 4.969417 2.862401 3.711529 6.238398 5.568260 43 H 4.949662 5.364077 7.153255 5.830693 3.498206 44 H 6.419490 4.448443 4.798529 7.183224 6.978369 45 H 6.339646 6.867046 8.569993 6.883374 4.849154 46 H 4.546926 5.148248 6.111343 4.615968 3.708980 47 H 8.285550 8.718866 10.374728 8.627696 6.868256 48 H 7.027538 7.462772 8.476349 6.967893 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620439 6.751670 0.000000 19 C 1.385825 2.786133 7.983540 0.000000 20 C 2.762022 1.392007 8.096671 2.428512 0.000000 21 C 3.439806 4.090487 6.840297 4.147270 4.709989 22 C 6.648504 7.243159 1.373373 8.011343 8.523838 23 C 2.370383 2.387634 8.613828 1.388700 1.387839 24 C 7.880875 7.709711 1.467739 9.232347 9.085539 25 C 4.602860 4.080722 7.279519 5.198148 4.728736 26 C 9.106611 9.076540 2.508201 10.473381 10.449400 27 C 8.053419 7.460774 2.478558 9.350504 8.835492 28 C 10.292955 10.057100 3.777476 11.649481 11.440004 29 C 9.369707 8.619468 3.758539 10.646529 9.979853 30 C 10.414123 9.856158 4.267154 11.731504 11.230774 31 C 11.753709 11.065001 5.695683 13.054157 12.426689 32 H 2.755101 3.856963 4.315349 3.989150 4.830247 33 H 4.123337 4.468702 3.612733 5.446803 5.718627 34 H 2.909165 4.161239 4.713608 4.189127 5.156041 35 H 4.550923 3.809543 4.075187 5.572617 4.968514 36 H 3.362239 2.986499 5.339827 4.149049 3.837186 37 H 4.552828 4.616816 4.323552 5.521912 5.572785 38 H 3.982395 2.866210 4.858417 5.029624 4.178669 39 H 3.355141 1.084345 6.524329 3.870426 2.149190 40 H 2.154289 3.869942 8.651534 1.083857 3.414797 41 H 3.846536 2.167049 8.857366 3.404489 1.084607 42 H 3.347979 4.591139 7.109856 3.980644 5.090053 43 H 7.567308 8.279011 2.219687 8.921906 9.548431 44 H 5.483626 4.605689 7.994911 5.958347 5.140061 45 H 9.245783 9.484209 2.740926 10.618019 10.833711 46 H 7.274573 6.487999 2.666023 8.525459 7.850857 47 H 11.234319 11.094272 4.655301 12.600673 12.476552 48 H 9.696997 8.688889 4.628180 10.915243 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711902 8.835077 0.000000 24 C 7.860167 2.536349 9.745355 0.000000 25 C 2.089819 7.649747 5.229721 8.000242 0.000000 26 C 8.956373 3.029933 11.059105 1.403614 9.169576 27 C 7.983101 3.768192 9.669887 1.403619 7.768480 28 C 10.003391 4.411562 12.148238 2.425141 10.004766 29 C 9.138951 4.951278 10.892414 2.426002 8.732942 30 C 10.088538 5.212549 12.075852 2.799651 9.808845 31 C 11.323874 6.617401 13.335197 4.228206 10.894696 32 H 4.797850 4.233772 4.857105 5.688929 5.924607 33 H 3.247293 3.775276 6.101368 4.631219 3.889945 34 H 2.645779 4.497511 5.139774 5.981674 4.132599 35 H 6.304807 4.871527 5.719374 4.864123 6.452127 36 H 5.961850 5.803184 4.322962 6.375278 6.415489 37 H 6.876188 4.697759 5.948911 5.370420 7.496881 38 H 3.671119 5.579706 5.075996 5.536515 3.129239 39 H 4.554466 7.206534 3.375028 7.309975 4.103391 40 H 4.637629 8.530732 2.164087 9.965428 5.932727 41 H 5.520027 9.390067 2.146721 9.746114 5.204145 42 H 1.080769 6.922507 4.803418 8.247729 3.149716 43 H 7.584388 1.081201 9.807966 2.945852 8.443420 44 H 3.135163 8.478646 5.778297 8.578842 1.081215 45 H 9.135387 2.738639 11.322594 2.164555 9.573081 46 H 7.325039 4.028995 8.748640 2.148145 7.001201 47 H 10.886271 5.076643 13.148504 3.409853 10.947110 48 H 9.441247 5.892839 11.027362 3.411068 8.806391 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430889 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451728 2.451551 1.428555 32 H 6.810330 6.134397 8.076452 7.512758 8.386290 33 H 5.731787 4.911032 6.825685 6.150278 7.008169 34 H 7.024727 6.428029 8.244539 7.740893 8.563085 35 H 6.187771 4.660822 7.125644 5.841457 6.979764 36 H 7.661129 6.340350 8.715503 7.574384 8.680354 37 H 6.510396 5.573830 7.606927 6.818097 7.743808 38 H 6.874859 5.163798 7.721988 6.239807 7.448434 39 H 8.704064 6.881570 9.575426 7.946319 9.241485 40 H 11.149965 10.190618 12.375464 11.514686 12.545626 41 H 11.133068 9.363936 12.047899 10.426391 11.729325 42 H 9.279278 8.531051 10.408228 9.744848 10.622449 43 H 2.927581 4.311141 4.259459 5.312235 5.292631 44 H 9.750851 8.196723 10.477754 9.042694 10.155866 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323034 3.301017 0.000000 34 H 9.926028 2.578045 1.778475 0.000000 35 H 8.219023 3.061664 4.289490 4.727676 0.000000 36 H 9.955265 2.501204 4.743091 4.520061 1.775665 37 H 9.049674 2.483878 4.905978 4.855763 1.774301 38 H 8.613616 4.033235 2.566675 3.473943 3.486925 39 H 10.381233 4.310300 4.507692 4.621305 3.490973 40 H 13.895271 4.521076 6.125992 4.662532 6.452687 41 H 12.859439 5.808498 6.569964 6.159495 5.525955 42 H 11.905607 4.726905 3.641059 2.544244 6.711935 43 H 6.626656 5.172335 4.590758 5.263004 5.934245 44 H 11.147390 6.857703 4.779904 5.184215 7.047458 45 H 4.583086 6.842659 5.943482 7.047655 6.647599 46 H 4.597651 5.563022 4.412828 5.915765 3.817507 47 H 2.673696 8.957245 7.720610 9.090486 8.141758 48 H 2.673387 8.041585 6.636921 8.267043 6.066415 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983400 4.821882 0.000000 39 H 3.133830 4.672219 2.394667 0.000000 40 H 4.961211 6.180786 6.006826 4.954205 0.000000 41 H 4.505167 6.274357 4.731614 2.501102 4.303187 42 H 6.195814 7.016095 4.496716 5.224900 4.234263 43 H 6.849195 5.674903 6.556684 8.261237 9.376030 44 H 7.091669 8.242647 3.647985 4.460060 6.724193 45 H 7.970130 6.712342 7.409584 9.223233 11.207132 46 H 5.513686 4.974458 4.242834 5.854030 9.416249 47 H 9.700409 8.515549 8.757530 10.637823 13.290352 48 H 7.821887 7.237679 6.324710 7.910416 11.839933 41 42 43 44 45 41 H 0.000000 42 H 5.989810 0.000000 43 H 10.432961 7.587126 0.000000 44 H 5.409297 4.166864 9.274840 0.000000 45 H 11.589698 9.337796 2.281264 10.236720 0.000000 46 H 8.334649 7.935618 4.777570 7.400927 4.298872 47 H 13.105057 11.246520 4.716191 11.429257 2.459457 48 H 10.351877 10.136234 6.332075 8.995816 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1770175911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1227587523 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3052 1945. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 264 162. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001340 -0.000001635 -0.000001197 2 9 0.000000912 -0.000001209 0.000001106 3 9 -0.000000617 0.000000903 0.000002685 4 8 -0.000000479 0.000000783 0.000000745 5 7 0.000000333 -0.000000370 0.000002451 6 7 0.000000012 -0.000000164 -0.000001455 7 7 -0.000000258 0.000000283 0.000002739 8 7 0.000000241 -0.000000601 0.000004296 9 7 -0.000000816 0.000001212 -0.000003376 10 6 -0.000000145 0.000000153 0.000000374 11 6 0.000000172 -0.000000395 -0.000000622 12 6 0.000000449 -0.000000856 0.000001260 13 6 -0.000000282 0.000000166 0.000001365 14 6 -0.000000385 0.000000726 -0.000001232 15 6 0.000000510 -0.000000654 -0.000001384 16 6 0.000000300 -0.000000283 0.000001007 17 6 -0.000000766 0.000001109 0.000001551 18 6 0.000000704 -0.000000617 -0.000001803 19 6 0.000000074 -0.000000180 0.000001831 20 6 -0.000000884 0.000001378 0.000001966 21 6 0.000000414 -0.000000964 0.000003158 22 6 0.000001051 -0.000001626 -0.000001963 23 6 -0.000000691 0.000000585 0.000002329 24 6 0.000000170 -0.000000281 -0.000002207 25 6 0.000000045 0.000000204 0.000003347 26 6 0.000000434 -0.000000777 -0.000002767 27 6 -0.000000386 0.000000476 -0.000001746 28 6 0.000000406 -0.000000318 -0.000003143 29 6 -0.000000712 0.000000993 -0.000002339 30 6 -0.000000339 0.000000457 -0.000002703 31 6 -0.000000425 0.000000940 -0.000003233 32 1 0.000000502 -0.000000730 -0.000000575 33 1 0.000000593 -0.000000844 0.000000862 34 1 0.000001009 -0.000001290 0.000001132 35 1 -0.000000763 0.000001038 -0.000001308 36 1 -0.000000577 0.000000841 -0.000000883 37 1 -0.000000203 0.000000335 -0.000002078 38 1 -0.000000590 0.000000782 0.000001262 39 1 -0.000001222 0.000001609 0.000001305 40 1 0.000000452 -0.000000679 0.000001976 41 1 -0.000001462 0.000002006 0.000002269 42 1 0.000001102 -0.000001559 0.000003052 43 1 0.000001481 -0.000002137 -0.000002201 44 1 -0.000000613 0.000000769 0.000004223 45 1 0.000001099 -0.000001399 -0.000003078 46 1 -0.000000669 0.000000924 -0.000001446 47 1 0.000000592 -0.000000730 -0.000003586 48 1 -0.000001114 0.000001625 -0.000001965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004296 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000055 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -2.59D-11 DEPred=-3.15D-11 R= 8.23D-01 Trust test= 8.23D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.82016126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52112 0.47888 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 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-0.00000 -0.00161 D96 3.13993 -0.00000 -0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13173 -0.00000 -0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 -0.00000 0.00000 -0.00000 0.02244 D103 0.00784 0.00000 -0.00000 0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 -0.00000 0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D107 -0.00616 0.00000 0.00000 -0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 -0.00000 0.00000 3.13905 D109 -0.00426 -0.00000 0.00000 -0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 -0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 -0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 -0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 -0.00000 0.00000 -0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.114553D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632901 2.627161 2 9 0 -3.562646 -1.018318 1.751364 3 9 0 -6.953610 -0.906261 -1.480905 4 8 0 -0.769908 0.275726 -1.203479 5 7 0 -2.138952 1.986191 0.764093 6 7 0 1.556368 -1.068364 0.257616 7 7 0 -1.855393 2.696725 -0.349233 8 7 0 -3.726574 3.486147 0.631567 9 7 0 8.613732 0.927728 -1.745974 10 6 0 -1.497855 -0.216103 -0.101695 11 6 0 -0.873057 -1.582471 0.305144 12 6 0 -1.381976 0.793746 1.068190 13 6 0 -2.971751 -0.418646 -0.466331 14 6 0 -0.802266 -2.536176 -0.888781 15 6 0 0.489351 -1.405865 0.914313 16 6 0 -3.934342 -0.803538 0.467693 17 6 0 -3.417777 -0.208100 -1.772175 18 6 0 2.655960 -0.964143 1.077936 19 6 0 -5.274486 -0.974060 0.158750 20 6 0 -4.752326 -0.368033 -2.134229 21 6 0 -3.261101 2.458877 1.325352 22 6 0 2.411911 -1.233567 2.402324 23 6 0 -5.660335 -0.748622 -1.156083 24 6 0 3.943105 -0.572113 0.491568 25 6 0 -2.836278 3.584669 -0.383292 26 6 0 5.139615 -0.645009 1.221763 27 6 0 3.982988 -0.109327 -0.832964 28 6 0 6.342533 -0.258805 0.652488 29 6 0 5.180521 0.278036 -1.414091 30 6 0 6.367943 0.206255 -0.671338 31 6 0 7.605680 0.603716 -1.263624 32 1 0 -1.531016 -2.008842 1.069242 33 1 0 -0.331488 1.063789 1.198751 34 1 0 -1.765602 0.383489 2.000923 35 1 0 -0.133805 -2.135182 -1.652086 36 1 0 -1.794015 -2.674805 -1.327285 37 1 0 -0.424444 -3.511194 -0.570300 38 1 0 -0.985482 1.225369 -1.277939 39 1 0 -2.686370 0.083340 -2.517770 40 1 0 -5.988713 -1.269675 0.918512 41 1 0 -5.088764 -0.202639 -3.151985 42 1 0 -3.687214 2.036001 2.224053 43 1 0 3.095208 -1.209207 3.239883 44 1 0 -2.900739 4.328108 -1.165705 45 1 0 5.137240 -1.017377 2.241163 46 1 0 3.057544 -0.056025 -1.396277 47 1 0 7.264157 -0.319529 1.222262 48 1 0 5.204188 0.637804 -2.437793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545648 4.266737 6.301764 0.000000 5 N 4.998344 3.468240 6.048738 2.944710 0.000000 6 N 2.562172 5.332738 8.687258 3.058257 4.821018 7 N 5.869794 4.596604 6.344604 2.787337 1.350837 8 N 7.094568 4.644462 5.845472 4.734562 2.188144 9 N 9.345232 12.817280 15.677242 9.421895 11.092385 10 C 3.815782 2.888034 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373410 2.395721 3.814247 12 C 3.593738 2.916441 6.358539 2.409037 1.444788 13 C 4.998380 2.372116 4.137913 2.423563 2.826790 14 C 3.952743 4.110226 6.391108 2.829642 4.997052 15 C 1.749184 4.155662 7.834815 2.983040 4.293785 16 C 5.235003 1.353551 3.594936 3.737817 3.330745 17 C 6.233250 3.618393 3.615851 2.751130 3.589285 18 C 2.536737 6.255198 9.944589 4.298686 5.638631 19 C 6.554719 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557671 21 C 5.883995 3.516149 5.730084 4.167395 1.340768 22 C 1.712529 6.013769 10.143943 5.040214 5.810422 23 C 7.505945 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623811 11.078840 5.079814 6.603834 25 C 7.016574 5.125608 6.190770 3.986439 2.087555 26 C 4.702765 8.726350 12.394303 6.453837 7.753078 27 C 4.966845 8.027553 10.984721 4.782840 6.664828 28 C 6.077139 9.994847 13.481765 7.370017 8.774284 29 C 6.285551 9.388484 12.191971 5.954156 7.825406 30 C 6.759512 10.294935 13.392418 7.157997 8.808854 31 C 8.184060 11.681296 14.638995 8.382223 10.048917 32 H 2.797433 2.360921 6.092902 3.311163 4.052530 33 H 3.241582 3.883419 7.410409 2.565924 2.075255 34 H 3.293320 2.292752 6.379813 3.357263 2.058590 35 H 4.400730 4.958610 6.931759 2.533446 5.181144 36 H 4.822406 3.917919 5.456442 3.125661 5.120326 37 H 3.893457 4.631723 7.088362 3.855000 5.911124 38 H 5.145157 4.566463 6.340630 0.976646 2.465611 39 H 6.426970 4.495221 4.501525 2.331780 3.832902 40 H 6.972902 2.577328 2.611570 5.841835 5.044320 41 H 8.347079 5.199730 2.601008 4.762145 5.369174 42 H 5.780779 3.093189 5.749170 4.832931 2.128633 43 H 2.449400 6.824893 11.106591 6.073518 6.613362 44 H 7.958262 6.126311 6.627499 4.578610 3.128740 45 H 4.435313 8.713663 12.651276 6.959315 8.009128 46 H 4.893348 7.393279 10.047550 3.846637 5.986771 47 H 6.780769 10.862225 14.484345 8.413367 9.692509 48 H 7.109454 9.856428 12.292755 6.111011 8.123542 6 7 8 9 10 6 N 0.000000 7 N 5.117057 0.000000 8 N 6.985191 2.255322 0.000000 9 N 7.602970 10.709006 12.825029 0.000000 10 C 3.191196 2.945110 4.383094 10.308065 0.000000 11 C 2.483680 4.438999 5.825805 10.025335 1.556552 12 C 3.571884 2.419616 3.596777 10.385165 1.549792 13 C 4.631425 3.311420 4.125839 11.733441 1.531781 14 C 3.005303 5.365020 6.865232 10.069480 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501105 4.152257 4.297839 12.858918 2.570165 17 C 5.440792 3.592188 4.418234 12.085032 2.544930 18 C 1.375824 5.982564 7.793656 6.859205 4.382383 19 C 6.832220 5.042114 4.744791 14.146639 3.860735 20 C 6.783141 4.579429 4.853504 13.434331 3.840033 21 C 6.065434 2.199277 1.324117 12.360789 3.507280 22 C 2.314956 6.420915 7.943065 7.768022 4.753064 23 C 7.360813 5.196057 4.986822 14.384266 4.326840 24 C 2.448983 6.709309 8.678310 5.391741 5.484775 25 C 6.430926 1.323533 1.353615 11.832961 4.039373 26 C 3.734765 7.909826 9.799188 4.832231 6.781704 27 C 2.828003 6.495738 8.631896 4.832480 5.530443 28 C 4.870184 8.771807 10.742999 3.509818 7.876694 29 C 4.212112 7.515854 9.685713 3.509869 6.824022 30 C 5.063484 8.598224 10.693668 2.592090 7.897700 31 C 6.457880 9.732867 11.845681 1.163535 9.213932 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999302 2.717540 4.209053 9.418433 2.165571 34 H 4.022745 3.298842 3.917529 11.048349 2.202771 35 H 2.764371 5.292316 7.051411 9.268745 2.819079 36 H 4.039509 5.460191 6.747534 11.021559 2.763150 37 H 3.252149 6.374538 7.830155 10.137794 3.497059 38 H 3.752351 1.945283 4.033722 9.615225 1.929745 39 H 5.199039 3.496120 4.751783 11.357860 2.709179 40 H 7.576645 5.867183 5.274225 15.005315 4.724261 41 H 7.518818 5.168792 5.456919 13.820745 4.711589 42 H 6.403054 3.227062 2.154179 12.973152 3.908243 43 H 3.358837 7.255792 8.682534 7.738176 5.766163 44 H 7.142377 2.102567 2.149672 12.020081 4.873403 45 H 4.093862 8.330763 10.071730 5.636195 7.082056 46 H 2.452289 5.728078 7.917285 5.653431 4.738484 47 H 5.836965 9.733118 11.645955 3.491050 8.862078 48 H 4.845909 7.644535 9.863698 3.491083 7.148699 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060893 0.000000 15 C 1.502808 2.892029 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827788 4.486794 17 C 3.560864 3.635362 1.395886 3.611263 4.890553 18 C 3.665174 4.403998 5.861183 4.277685 2.217225 19 C 4.445692 4.370796 2.449857 4.851627 5.829164 20 C 4.740688 4.792127 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402056 5.991561 5.401025 22 C 3.912916 4.503720 6.154437 4.781118 2.437232 23 C 5.074300 5.062672 2.795197 5.183400 6.522050 24 C 4.924530 5.527618 6.982576 5.318031 3.578027 25 C 5.570235 3.465695 4.006467 6.469734 6.135879 26 C 6.153962 6.680176 8.288254 6.583073 4.722116 27 C 5.200636 5.763052 6.971262 5.365758 4.115761 28 C 7.344214 7.806966 9.382601 7.655722 5.970263 29 C 6.562245 7.035201 8.236696 6.632457 5.501279 30 C 7.522310 7.964444 9.362821 7.679851 6.298498 31 C 8.895472 9.287166 10.656592 8.982927 7.708695 32 H 1.094783 2.806549 2.638641 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187979 2.617990 34 H 2.745415 1.088793 2.861041 4.219342 3.076901 35 H 2.163962 4.187655 3.522279 1.090995 2.739823 36 H 2.169374 4.235437 2.686738 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786057 3.728873 39 H 3.745914 3.881395 2.131158 3.614598 4.907354 40 H 5.161783 5.049964 3.426966 5.636450 6.479496 41 H 5.623865 5.704641 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711515 6.238386 5.568263 43 H 4.949662 5.364071 7.153252 5.830696 3.498206 44 H 6.419489 4.448443 4.798525 7.183221 6.978369 45 H 6.339651 6.867038 8.569991 6.883388 4.849158 46 H 4.546921 5.148306 6.111358 4.615932 3.708977 47 H 8.285552 8.718873 10.374728 8.627699 6.868257 48 H 7.027534 7.462828 8.476363 6.967860 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620443 6.751668 0.000000 19 C 1.385825 2.786133 7.983545 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439794 4.090475 6.840313 4.147257 4.709976 22 C 6.648507 7.243154 1.373373 8.011346 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880882 7.709710 1.467739 9.232352 9.085537 25 C 4.602855 4.080715 7.279530 5.198142 4.728729 26 C 9.106615 9.076536 2.508201 10.473384 10.449397 27 C 8.053431 7.460777 2.478558 9.350512 8.835492 28 C 10.292961 10.057098 3.777476 11.649485 11.440001 29 C 9.369720 8.619472 3.758539 10.646537 9.979853 30 C 10.414132 9.856158 4.267155 11.731511 11.230772 31 C 11.753720 11.065003 5.695684 13.054165 12.426688 32 H 2.755103 3.856966 4.315350 3.989152 4.830250 33 H 4.123338 4.468701 3.612748 5.446804 5.718626 34 H 2.909168 4.161242 4.713622 4.189130 5.156044 35 H 4.550914 3.809532 4.075186 5.572606 4.968502 36 H 3.362230 2.986497 5.339825 4.149037 3.837181 37 H 4.552825 4.616814 4.323545 5.521908 5.572781 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651540 1.083857 3.414797 41 H 3.846536 2.167049 8.857362 3.404489 1.084607 42 H 3.347962 4.591125 7.109874 3.980625 5.090036 43 H 7.567310 8.279005 2.219687 8.921910 9.548427 44 H 5.483622 4.605684 7.994920 5.958343 5.140054 45 H 9.245784 9.484204 2.740927 10.618021 10.833708 46 H 7.274588 6.488005 2.666022 8.525469 7.850859 47 H 11.234323 11.094268 4.655302 12.600676 12.476548 48 H 9.697012 8.688894 4.628180 10.915254 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711889 8.835077 0.000000 24 C 7.860196 2.536349 9.745357 0.000000 25 C 2.089819 7.649741 5.229715 8.000266 0.000000 26 C 8.956386 3.029933 11.059105 1.403614 9.169582 27 C 7.983158 3.768195 9.669890 1.403619 7.768538 28 C 10.003416 4.411562 12.148238 2.425141 10.004784 29 C 9.139015 4.951280 10.892418 2.426003 8.733008 30 C 10.088586 5.212551 12.075854 2.799651 9.808891 31 C 11.323928 6.617404 13.335200 4.228206 10.894749 32 H 4.797843 4.233773 4.857108 5.688928 5.924604 33 H 3.247296 3.775271 6.101368 4.631245 3.889945 34 H 2.645779 4.497511 5.139777 5.981694 4.132600 35 H 6.304799 4.871532 5.719362 4.864117 6.452123 36 H 5.961838 5.803186 4.322953 6.375272 6.415485 37 H 6.876181 4.697764 5.948907 5.370405 7.496878 38 H 3.671117 5.579693 5.075997 5.536521 3.129238 39 H 4.554456 7.206527 3.375028 7.309971 4.103385 40 H 4.637616 8.530737 2.164087 9.965435 5.932722 41 H 5.520014 9.390063 2.146722 9.746109 5.204137 42 H 1.080769 6.922512 4.803400 8.247760 3.149717 43 H 7.584388 1.081201 9.807966 2.945854 8.443411 44 H 3.135163 8.478639 5.778292 8.578865 1.081215 45 H 9.135381 2.738637 11.322594 2.164555 9.573065 46 H 7.325112 4.028997 8.748645 2.148144 7.001280 47 H 10.886286 5.076643 13.148503 3.409853 10.947116 48 H 9.441328 5.892841 11.027367 3.411068 8.806479 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810332 6.134394 8.076453 7.512755 8.386289 33 H 5.731796 4.911086 6.825702 6.150333 7.008207 34 H 7.024736 6.428068 8.244554 7.740935 8.563116 35 H 6.187777 4.660797 7.125645 5.841432 6.979751 36 H 7.661132 6.340331 8.715502 7.574363 8.680342 37 H 6.510396 5.573791 7.606920 6.818056 7.743782 38 H 6.874855 5.163826 7.721990 6.239837 7.448451 39 H 8.704059 6.881571 9.575421 7.946320 9.241483 40 H 11.149971 10.190627 12.375470 11.514697 12.545635 41 H 11.133063 9.363933 12.047893 10.426387 11.729320 42 H 9.279294 8.531106 10.408255 9.744910 10.622497 43 H 2.927580 4.311145 4.259460 5.312241 5.292635 44 H 9.750856 8.196782 10.477771 9.042762 10.155912 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323076 3.301016 0.000000 34 H 9.926062 2.578044 1.778475 0.000000 35 H 8.219009 3.061664 4.289495 4.727678 0.000000 36 H 9.955252 2.501203 4.743093 4.520060 1.775665 37 H 9.049646 2.483879 4.905981 4.855764 1.774301 38 H 8.613636 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310304 4.507691 4.621308 3.490965 40 H 13.895281 4.521078 6.125993 4.662535 6.452676 41 H 12.859433 5.808501 6.569963 6.159497 5.525942 42 H 11.905662 4.726895 3.641063 2.544243 6.711925 43 H 6.626660 5.172336 4.590750 5.263001 5.934250 44 H 11.147445 6.857701 4.779904 5.184215 7.047454 45 H 4.583085 6.842664 5.943472 7.047650 6.647616 46 H 4.597652 5.563017 4.412900 5.915816 3.817465 47 H 2.673696 8.957247 7.720618 9.090495 8.141764 48 H 2.673387 8.041580 6.636989 8.267094 6.066379 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983406 4.821882 0.000000 39 H 3.133834 4.672218 2.394668 0.000000 40 H 4.961198 6.180781 6.006826 4.954205 0.000000 41 H 4.505164 6.274353 4.731615 2.501101 4.303187 42 H 6.195797 7.016084 4.496713 5.224888 4.234244 43 H 6.849198 5.674909 6.556669 8.261229 9.376036 44 H 7.091667 8.242645 3.647985 4.460055 6.724189 45 H 7.970144 6.712360 7.409569 9.223226 11.207136 46 H 5.513655 4.974401 4.242880 5.854034 9.416260 47 H 9.700412 8.515550 8.757526 10.637816 13.290357 48 H 7.821858 7.237625 6.324753 7.910420 11.839945 41 42 43 44 45 41 H 0.000000 42 H 5.989793 0.000000 43 H 10.432955 7.587130 0.000000 44 H 5.409291 4.166864 9.274829 0.000000 45 H 11.589693 9.337794 2.281257 10.236702 0.000000 46 H 8.334647 7.935687 4.777576 7.401008 4.298872 47 H 13.105051 11.246539 4.716191 11.429262 2.459456 48 H 10.351873 10.136311 6.332082 8.995910 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1768429925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1225841070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2404 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2818 2526. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001254 -0.000001734 -0.000001399 2 9 0.000000836 -0.000001191 0.000000977 3 9 -0.000000692 0.000000883 0.000002683 4 8 -0.000000563 0.000000781 0.000000581 5 7 0.000000414 -0.000000571 0.000002311 6 7 0.000000174 -0.000000150 -0.000001389 7 7 -0.000000222 0.000000165 0.000002700 8 7 0.000000301 -0.000000424 0.000004001 9 7 -0.000000780 0.000001245 -0.000003406 10 6 -0.000000043 0.000000032 0.000000574 11 6 0.000000160 -0.000000200 -0.000000572 12 6 0.000000468 -0.000000717 0.000001182 13 6 -0.000000228 0.000000252 0.000001163 14 6 -0.000000376 0.000000553 -0.000001269 15 6 0.000000446 -0.000000628 -0.000001135 16 6 0.000000280 -0.000000371 0.000001377 17 6 -0.000000815 0.000001109 0.000001506 18 6 0.000000508 -0.000000698 -0.000001827 19 6 0.000000114 -0.000000174 0.000001880 20 6 -0.000000975 0.000001340 0.000001995 21 6 0.000000614 -0.000000908 0.000003156 22 6 0.000001173 -0.000001562 -0.000001959 23 6 -0.000000533 0.000000688 0.000002160 24 6 0.000000208 -0.000000305 -0.000002198 25 6 -0.000000257 0.000000214 0.000003745 26 6 0.000000612 -0.000000768 -0.000002807 27 6 -0.000000365 0.000000589 -0.000001909 28 6 0.000000339 -0.000000360 -0.000003166 29 6 -0.000000623 0.000000977 -0.000002191 30 6 -0.000000281 0.000000497 -0.000002809 31 6 -0.000000693 0.000000862 -0.000003091 32 1 0.000000527 -0.000000733 -0.000000582 33 1 0.000000565 -0.000000806 0.000000883 34 1 0.000000944 -0.000001352 0.000001112 35 1 -0.000000736 0.000001070 -0.000001318 36 1 -0.000000587 0.000000839 -0.000000892 37 1 -0.000000216 0.000000351 -0.000002078 38 1 -0.000000595 0.000000811 0.000001288 39 1 -0.000001168 0.000001608 0.000001336 40 1 0.000000445 -0.000000682 0.000001997 41 1 -0.000001463 0.000001999 0.000002280 42 1 0.000001025 -0.000001529 0.000003117 43 1 0.000001532 -0.000002111 -0.000002213 44 1 -0.000000576 0.000000705 0.000004241 45 1 0.000001066 -0.000001440 -0.000003040 46 1 -0.000000645 0.000000942 -0.000001433 47 1 0.000000569 -0.000000745 -0.000003590 48 1 -0.000001141 0.000001650 -0.000001974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004241 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000018 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= 4.37D-11 DEPred=-2.11D-11 R=-2.06D+00 Trust test=-2.06D+00 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-6.83273800D-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= 1.87190243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 -0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 -0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 -0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 -0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 -0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 -0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 -0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 -0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 -0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 -0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 -0.00000 0.00000 0.00000 0.00000 3.14163 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00000 -0.00000 3.12622 D5 -2.85312 -0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 0.00000 0.00000 0.00000 0.00000 3.00616 D9 0.01312 0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01163 0.00000 0.00000 0.00000 0.00000 -1.01163 D11 1.06832 0.00000 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0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13051 -0.00000 0.00000 -0.00000 -0.00000 3.13051 D88 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D89 -2.96779 0.00000 0.00000 0.00002 0.00002 -2.96777 D90 0.17583 0.00000 0.00000 0.00002 0.00002 0.17585 D91 0.18835 0.00000 0.00000 0.00002 0.00002 0.18838 D92 -2.95120 0.00000 0.00000 0.00002 0.00002 -2.95118 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02244 0.00000 0.00000 0.00000 0.00000 0.02244 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.408200D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632924 2.627158 2 9 0 -3.562642 -1.018305 1.751371 3 9 0 -6.953618 -0.906253 -1.480885 4 8 0 -0.769910 0.275707 -1.203493 5 7 0 -2.138936 1.986191 0.764076 6 7 0 1.556363 -1.068369 0.257616 7 7 0 -1.855379 2.696715 -0.349258 8 7 0 -3.726546 3.486160 0.631551 9 7 0 8.613720 0.927772 -1.745956 10 6 0 -1.497854 -0.216112 -0.101702 11 6 0 -0.873060 -1.582480 0.305143 12 6 0 -1.381966 0.793744 1.068177 13 6 0 -2.971753 -0.418650 -0.466330 14 6 0 -0.802272 -2.536191 -0.888776 15 6 0 0.489348 -1.405876 0.914313 16 6 0 -3.934342 -0.803531 0.467701 17 6 0 -3.417783 -0.208112 -1.772174 18 6 0 2.655956 -0.964152 1.077936 19 6 0 -5.274488 -0.974049 0.158764 20 6 0 -4.752334 -0.368041 -2.134222 21 6 0 -3.261076 2.458891 1.325340 22 6 0 2.411909 -1.233587 2.402323 23 6 0 -5.660341 -0.748618 -1.156069 24 6 0 3.943100 -0.572114 0.491571 25 6 0 -2.836257 3.584667 -0.383315 26 6 0 5.139613 -0.645035 1.221757 27 6 0 3.982977 -0.109292 -0.832949 28 6 0 6.342530 -0.258820 0.652486 29 6 0 5.180509 0.278082 -1.414072 30 6 0 6.367934 0.206276 -0.671328 31 6 0 7.605669 0.603750 -1.263609 32 1 0 -1.531021 -2.008845 1.069244 33 1 0 -0.331475 1.063782 1.198732 34 1 0 -1.765590 0.383494 2.000913 35 1 0 -0.133808 -2.135204 -1.652083 36 1 0 -1.794022 -2.674817 -1.327282 37 1 0 -0.424457 -3.511209 -0.570290 38 1 0 -0.985479 1.225351 -1.277957 39 1 0 -2.686377 0.083319 -2.517773 40 1 0 -5.988713 -1.269654 0.918531 41 1 0 -5.088775 -0.202652 -3.151977 42 1 0 -3.687186 2.036025 2.224047 43 1 0 3.095208 -1.209230 3.239881 44 1 0 -2.900718 4.328102 -1.165733 45 1 0 5.137242 -1.017432 2.241146 46 1 0 3.057530 -0.055972 -1.396255 47 1 0 7.264157 -0.319564 1.222253 48 1 0 5.204171 0.637878 -2.437764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545659 4.266737 6.301763 0.000000 5 N 4.998356 3.468240 6.048739 2.944710 0.000000 6 N 2.562172 5.332731 8.687258 3.058255 4.821004 7 N 5.869809 4.596603 6.344603 2.787336 1.350837 8 N 7.094580 4.644466 5.845483 4.734564 2.188144 9 N 9.345231 12.817265 15.677241 9.421887 11.092345 10 C 3.815789 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395722 3.814246 12 C 3.593749 2.916440 6.358539 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826790 14 C 3.952737 4.110231 6.391114 2.829640 4.997052 15 C 1.749183 4.155658 7.834815 2.983044 4.293783 16 C 5.235003 1.353550 3.594936 3.737816 3.330746 17 C 6.233253 3.618393 3.615851 2.751129 3.589287 18 C 2.536736 6.255191 9.944588 4.298689 5.638620 19 C 6.554717 2.338541 2.347876 4.869174 4.354435 20 C 7.394374 4.115342 2.358425 4.140093 4.557673 21 C 5.884005 3.516154 5.730092 4.167397 1.340768 22 C 1.712529 6.013763 10.143941 5.040223 5.810423 23 C 7.505944 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623801 11.078840 5.079813 6.603814 25 C 7.016587 5.125609 6.190774 3.986440 2.087555 26 C 4.702764 8.726343 12.394303 6.453841 7.753071 27 C 4.966844 8.027539 10.984720 4.782829 6.664785 28 C 6.077139 9.994838 13.481765 7.370018 8.774269 29 C 6.285550 9.388468 12.191970 5.954144 7.825359 30 C 6.759511 10.294922 13.392418 7.157991 8.808821 31 C 8.184058 11.681282 14.638994 8.382216 10.048880 32 H 2.797431 2.360921 6.092899 3.311163 4.052531 33 H 3.241598 3.883418 7.410409 2.565925 2.075255 34 H 3.293329 2.292751 6.379811 3.357263 2.058590 35 H 4.400724 4.958615 6.931769 2.533446 5.181144 36 H 4.822402 3.917927 5.456450 3.125656 5.120327 37 H 3.893446 4.631726 7.088366 3.854999 5.911124 38 H 5.145170 4.566463 6.340630 0.976647 2.465611 39 H 6.426975 4.495221 4.501526 2.331779 3.832903 40 H 6.972898 2.577328 2.611570 5.841835 5.044320 41 H 8.347081 5.199730 2.601008 4.762144 5.369176 42 H 5.780787 3.093196 5.749182 4.832934 2.128633 43 H 2.449400 6.824887 11.106589 6.073528 6.613365 44 H 7.958276 6.126312 6.627502 4.578610 3.128740 45 H 4.435313 8.713660 12.651276 6.959324 8.009136 46 H 4.893347 7.393262 10.047548 3.846617 5.986712 47 H 6.780769 10.862218 14.484346 8.413371 9.692502 48 H 7.109452 9.856410 12.292754 6.110993 8.123482 6 7 8 9 10 6 N 0.000000 7 N 5.117044 0.000000 8 N 6.985177 2.255322 0.000000 9 N 7.602970 10.708966 12.824978 0.000000 10 C 3.191191 2.945109 4.383098 10.308053 0.000000 11 C 2.483680 4.438998 5.825808 10.025336 1.556551 12 C 3.571869 2.419616 3.596777 10.385135 1.549792 13 C 4.631422 3.311419 4.125846 11.733434 1.531781 14 C 3.005309 5.365018 6.865238 10.069493 2.546780 15 C 1.297568 4.891381 6.464189 8.861623 2.529189 16 C 5.501101 4.152255 4.297845 12.858908 2.570165 17 C 5.440792 3.592188 4.418244 12.085031 2.544930 18 C 1.375824 5.982556 7.793644 6.859204 4.382380 19 C 6.832218 5.042112 4.744799 14.146632 3.860735 20 C 6.783142 4.579429 4.853515 13.434332 3.840033 21 C 6.065420 2.199277 1.324118 12.360742 3.507284 22 C 2.314956 6.420920 7.943065 7.768020 4.753067 23 C 7.360813 5.196056 4.986832 14.384264 4.326840 24 C 2.448983 6.709292 8.678287 5.391741 5.484769 25 C 6.430914 1.323533 1.353615 11.832914 4.039375 26 C 3.734764 7.909823 9.799178 4.832231 6.781703 27 C 2.828005 6.495693 8.631847 4.832480 5.530429 28 C 4.870183 8.771795 10.742980 3.509818 7.876690 29 C 4.212114 7.515806 9.685658 3.509869 6.824007 30 C 5.063484 8.598192 10.693628 2.592090 7.897691 31 C 6.457880 9.732830 11.845634 1.163535 9.213921 32 H 3.327939 4.925409 5.933548 10.929997 2.141520 33 H 2.999283 2.717541 4.209052 9.418396 2.165571 34 H 4.022731 3.298841 3.917529 11.048318 2.202771 35 H 2.764375 5.292315 7.051417 9.268758 2.819081 36 H 4.039512 5.460188 6.747542 11.021571 2.763149 37 H 3.252160 6.374537 7.830160 10.137819 3.497059 38 H 3.752346 1.945281 4.033724 9.615207 1.929745 39 H 5.199040 3.496120 4.751792 11.357860 2.709178 40 H 7.576642 5.867182 5.274233 15.005306 4.724261 41 H 7.518820 5.168792 5.456930 13.820749 4.711589 42 H 6.403040 3.227062 2.154179 12.973104 3.908248 43 H 3.358837 7.255801 8.682535 7.738172 5.766167 44 H 7.142366 2.102566 2.149672 12.020032 4.873404 45 H 4.093859 8.330777 10.071737 5.636195 7.082059 46 H 2.452293 5.728016 7.917221 5.653431 4.738464 47 H 5.836963 9.733115 11.645944 3.491050 8.862076 48 H 4.845912 7.644470 9.863626 3.491083 7.148681 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905660 3.060896 0.000000 15 C 1.502808 2.892026 3.854868 2.489382 0.000000 16 C 3.163009 3.070257 1.395394 3.827793 4.486793 17 C 3.560863 3.635363 1.395886 3.611266 4.890554 18 C 3.665174 4.403988 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851633 5.829162 20 C 4.740688 4.792127 2.440265 4.674933 6.151901 21 C 4.803759 2.523866 3.402063 5.991566 5.401022 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074300 5.062672 2.795197 5.183405 6.522050 24 C 4.924530 5.527601 6.982572 5.318037 3.578027 25 C 5.570236 3.465695 4.006470 6.469736 6.135879 26 C 6.153960 6.680169 8.288253 6.583071 4.722115 27 C 5.200638 5.763017 6.971253 5.365777 4.115762 28 C 7.344213 7.806954 9.382599 7.655724 5.970263 29 C 6.562248 7.035164 8.236687 6.632476 5.501280 30 C 7.522310 7.964418 9.362815 7.679862 6.298498 31 C 8.895473 9.287137 10.656586 8.982940 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187976 2.617987 34 H 2.745414 1.088793 2.861040 4.219342 3.076896 35 H 2.163962 4.187654 3.522285 1.090995 2.739822 36 H 2.169374 4.235438 2.686741 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786056 3.728876 39 H 3.745913 3.881396 2.131157 3.614598 4.907356 40 H 5.161783 5.049963 3.426966 5.636457 6.479494 41 H 5.623865 5.704642 3.426534 5.379739 7.006990 42 H 4.969413 2.862401 3.711523 6.238394 5.568260 43 H 4.949662 5.364074 7.153253 5.830694 3.498206 44 H 6.419489 4.448443 4.798527 7.183223 6.978369 45 H 6.339647 6.867044 8.569992 6.883377 4.849155 46 H 4.546925 5.148259 6.111346 4.615961 3.708979 47 H 8.285551 8.718866 10.374728 8.627697 6.868256 48 H 7.027537 7.462782 8.476352 6.967887 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620439 6.751669 0.000000 19 C 1.385825 2.786133 7.983541 0.000000 20 C 2.762021 1.392007 8.096671 2.428512 0.000000 21 C 3.439801 4.090484 6.840300 4.147265 4.709985 22 C 6.648504 7.243157 1.373373 8.011343 8.523836 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880876 7.709711 1.467739 9.232348 9.085538 25 C 4.602858 4.080720 7.279521 5.198145 4.728734 26 C 9.106612 9.076539 2.508201 10.473381 10.449399 27 C 8.053421 7.460774 2.478558 9.350505 8.835492 28 C 10.292956 10.057100 3.777476 11.649481 11.440003 29 C 9.369709 8.619469 3.758539 10.646530 9.979853 30 C 10.414124 9.856158 4.267154 11.731505 11.230773 31 C 11.753711 11.065001 5.695683 13.054158 12.426689 32 H 2.755101 3.856963 4.315350 3.989150 4.830247 33 H 4.123337 4.468702 3.612735 5.446803 5.718627 34 H 2.909167 4.161241 4.713609 4.189129 5.156043 35 H 4.550921 3.809540 4.075187 5.572614 4.968511 36 H 3.362238 2.986497 5.339827 4.149047 3.837184 37 H 4.552828 4.616815 4.323551 5.521911 5.572783 38 H 3.982395 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524328 3.870426 2.149190 40 H 2.154289 3.869942 8.651535 1.083857 3.414797 41 H 3.846536 2.167049 8.857365 3.404489 1.084607 42 H 3.347972 4.591134 7.109858 3.980636 5.090047 43 H 7.567308 8.279009 2.219687 8.921906 9.548429 44 H 5.483624 4.605688 7.994912 5.958345 5.140059 45 H 9.245783 9.484208 2.740926 10.618019 10.833710 46 H 7.274575 6.488000 2.666023 8.525460 7.850857 47 H 11.234320 11.094271 4.655301 12.600673 12.476551 48 H 9.697000 8.688890 4.628180 10.915245 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853980 0.000000 23 C 4.711898 8.835076 0.000000 24 C 7.860173 2.536349 9.745355 0.000000 25 C 2.089819 7.649745 5.229719 8.000246 0.000000 26 C 8.956375 3.029933 11.059105 1.403614 9.169577 27 C 7.983112 3.768193 9.669887 1.403619 7.768491 28 C 10.003396 4.411562 12.148238 2.425141 10.004769 29 C 9.138964 4.951278 10.892415 2.426002 8.732955 30 C 10.088548 5.212549 12.075852 2.799651 9.808854 31 C 11.323884 6.617402 13.335197 4.228206 10.894706 32 H 4.797847 4.233772 4.857105 5.688929 5.924605 33 H 3.247294 3.775274 6.101368 4.631223 3.889945 34 H 2.645779 4.497509 5.139776 5.981676 4.132600 35 H 6.304804 4.871529 5.719371 4.864122 6.452126 36 H 5.961846 5.803184 4.322960 6.375277 6.415487 37 H 6.876185 4.697761 5.948910 5.370417 7.496880 38 H 3.671119 5.579702 5.075996 5.536515 3.129239 39 H 4.554464 7.206532 3.375028 7.309974 4.103390 40 H 4.637623 8.530732 2.164087 9.965429 5.932724 41 H 5.520024 9.390066 2.146722 9.746113 5.204144 42 H 1.080769 6.922507 4.803412 8.247735 3.149716 43 H 7.584387 1.081201 9.807965 2.945853 8.443416 44 H 3.135163 8.478644 5.778295 8.578847 1.081215 45 H 9.135385 2.738639 11.322594 2.164555 9.573077 46 H 7.325053 4.028995 8.748641 2.148144 7.001216 47 H 10.886274 5.076644 13.148503 3.409853 10.947110 48 H 9.441263 5.892839 11.027363 3.411068 8.806408 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134396 8.076453 7.512758 8.386290 33 H 5.731788 4.911041 6.825687 6.150287 7.008176 34 H 7.024727 6.428035 8.244540 7.740900 8.563089 35 H 6.187773 4.660817 7.125645 5.841452 6.979761 36 H 7.661130 6.340347 8.715503 7.574380 8.680352 37 H 6.510396 5.573823 7.606926 6.818089 7.743803 38 H 6.874858 5.163803 7.721987 6.239812 7.448436 39 H 8.704063 6.881570 9.575425 7.946319 9.241485 40 H 11.149966 10.190619 12.375464 11.514688 12.545627 41 H 11.133067 9.363935 12.047897 10.426390 11.729324 42 H 9.279281 8.531061 10.408233 9.744859 10.622458 43 H 2.927581 4.311142 4.259459 5.312236 5.292632 44 H 9.750852 8.196734 10.477757 9.042707 10.155875 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323041 3.301017 0.000000 34 H 9.926033 2.578045 1.778475 0.000000 35 H 8.219020 3.061664 4.289490 4.727677 0.000000 36 H 9.955263 2.501204 4.743091 4.520062 1.775665 37 H 9.049669 2.483878 4.905979 4.855763 1.774301 38 H 8.613619 4.033235 2.566673 3.473943 3.486924 39 H 10.381233 4.310300 4.507692 4.621307 3.490970 40 H 13.895273 4.521076 6.125992 4.662533 6.452685 41 H 12.859438 5.808498 6.569964 6.159497 5.525951 42 H 11.905618 4.726901 3.641061 2.544244 6.711931 43 H 6.626657 5.172335 4.590755 5.263000 5.934247 44 H 11.147401 6.857702 4.779904 5.184215 7.047456 45 H 4.583086 6.842660 5.943479 7.047652 6.647603 46 H 4.597651 5.563021 4.412841 5.915773 3.817499 47 H 2.673696 8.957245 7.720610 9.090486 8.141759 48 H 2.673387 8.041584 6.636933 8.267052 6.066408 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983401 4.821881 0.000000 39 H 3.133830 4.672217 2.394668 0.000000 40 H 4.961209 6.180785 6.006826 4.954205 0.000000 41 H 4.505165 6.274355 4.731615 2.501102 4.303187 42 H 6.195808 7.016090 4.496715 5.224896 4.234255 43 H 6.849196 5.674905 6.556680 8.261235 9.376030 44 H 7.091668 8.242646 3.647985 4.460060 6.724191 45 H 7.970133 6.712346 7.409580 9.223231 11.207132 46 H 5.513680 4.974447 4.242842 5.854031 9.416251 47 H 9.700410 8.515550 8.757528 10.637821 13.290353 48 H 7.821882 7.237668 6.324718 7.910417 11.839935 41 42 43 44 45 41 H 0.000000 42 H 5.989805 0.000000 43 H 10.432959 7.587125 0.000000 44 H 5.409297 4.166864 9.274837 0.000000 45 H 11.589697 9.337795 2.281263 10.236716 0.000000 46 H 8.334648 7.935631 4.777571 7.400943 4.298872 47 H 13.105056 11.246524 4.716191 11.429258 2.459457 48 H 10.351876 10.136249 6.332076 8.995834 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1771423303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228834679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3056 367. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001319 -0.000001684 -0.000001290 2 9 0.000000872 -0.000001218 0.000001089 3 9 -0.000000659 0.000000891 0.000002675 4 8 -0.000000498 0.000000778 0.000000669 5 7 0.000000214 -0.000000419 0.000002478 6 7 0.000000043 -0.000000184 -0.000001454 7 7 -0.000000142 0.000000223 0.000002659 8 7 0.000000264 -0.000000633 0.000004246 9 7 -0.000000797 0.000001226 -0.000003397 10 6 -0.000000134 0.000000100 0.000000463 11 6 0.000000157 -0.000000336 -0.000000642 12 6 0.000000500 -0.000000796 0.000001217 13 6 -0.000000266 0.000000206 0.000001257 14 6 -0.000000394 0.000000644 -0.000001231 15 6 0.000000487 -0.000000613 -0.000001253 16 6 0.000000256 -0.000000301 0.000001091 17 6 -0.000000735 0.000001110 0.000001570 18 6 0.000000606 -0.000000656 -0.000001815 19 6 0.000000104 -0.000000180 0.000001848 20 6 -0.000000948 0.000001362 0.000001971 21 6 0.000000527 -0.000000949 0.000003151 22 6 0.000001064 -0.000001607 -0.000001890 23 6 -0.000000584 0.000000622 0.000002312 24 6 0.000000237 -0.000000279 -0.000002204 25 6 -0.000000103 0.000000274 0.000003501 26 6 0.000000578 -0.000000758 -0.000002768 27 6 -0.000000361 0.000000547 -0.000001895 28 6 0.000000354 -0.000000302 -0.000003253 29 6 -0.000000559 0.000000975 -0.000002205 30 6 -0.000000245 0.000000499 -0.000002807 31 6 -0.000000719 0.000000848 -0.000003077 32 1 0.000000532 -0.000000732 -0.000000576 33 1 0.000000579 -0.000000825 0.000000872 34 1 0.000000977 -0.000001314 0.000001120 35 1 -0.000000747 0.000001058 -0.000001315 36 1 -0.000000570 0.000000840 -0.000000883 37 1 -0.000000213 0.000000353 -0.000002084 38 1 -0.000000607 0.000000788 0.000001280 39 1 -0.000001208 0.000001615 0.000001320 40 1 0.000000456 -0.000000682 0.000001979 41 1 -0.000001468 0.000002008 0.000002263 42 1 0.000001083 -0.000001515 0.000003027 43 1 0.000001516 -0.000002123 -0.000002207 44 1 -0.000000595 0.000000753 0.000004220 45 1 0.000001076 -0.000001410 -0.000003051 46 1 -0.000000669 0.000000919 -0.000001446 47 1 0.000000565 -0.000000734 -0.000003570 48 1 -0.000001147 0.000001613 -0.000001966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004246 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000041 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -1.00D-11 DEPred=-4.41D-12 R= 2.27D+00 Trust test= 2.27D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-3.30434716D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.149522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632872 2.627165 2 9 0 -3.562651 -1.018332 1.751356 3 9 0 -6.953600 -0.906272 -1.480929 4 8 0 -0.769905 0.275749 -1.203464 5 7 0 -2.138970 1.986192 0.764115 6 7 0 1.556373 -1.068359 0.257615 7 7 0 -1.855408 2.696737 -0.349204 8 7 0 -3.726608 3.486130 0.631585 9 7 0 8.613747 0.927676 -1.745994 10 6 0 -1.497857 -0.216092 -0.101687 11 6 0 -0.873053 -1.582461 0.305143 12 6 0 -1.381988 0.793749 1.068206 13 6 0 -2.971750 -0.418640 -0.466332 14 6 0 -0.802258 -2.536157 -0.888787 15 6 0 0.489354 -1.405852 0.914313 16 6 0 -3.934342 -0.803545 0.467685 17 6 0 -3.417771 -0.208087 -1.772177 18 6 0 2.655964 -0.964131 1.077936 19 6 0 -5.274484 -0.974073 0.158734 20 6 0 -4.752317 -0.368026 -2.134238 21 6 0 -3.261130 2.458860 1.325365 22 6 0 2.411912 -1.233544 2.402326 23 6 0 -5.660328 -0.748628 -1.156099 24 6 0 3.943111 -0.572113 0.491565 25 6 0 -2.836303 3.584670 -0.383265 26 6 0 5.139616 -0.644979 1.221771 27 6 0 3.983001 -0.109368 -0.832981 28 6 0 6.342537 -0.258788 0.652491 29 6 0 5.180537 0.277982 -1.414113 30 6 0 6.367954 0.206229 -0.671350 31 6 0 7.605693 0.603676 -1.263640 32 1 0 -1.531011 -2.008839 1.069239 33 1 0 -0.331501 1.063797 1.198771 34 1 0 -1.765614 0.383484 2.000935 35 1 0 -0.133802 -2.135155 -1.652092 36 1 0 -1.794008 -2.674790 -1.327290 37 1 0 -0.424430 -3.511175 -0.570313 38 1 0 -0.985484 1.225391 -1.277918 39 1 0 -2.686362 0.083363 -2.517766 40 1 0 -5.988712 -1.269698 0.918491 41 1 0 -5.088751 -0.202625 -3.151993 42 1 0 -3.687247 2.035971 2.224059 43 1 0 3.095208 -1.209179 3.239886 44 1 0 -2.900764 4.328116 -1.165672 45 1 0 5.137237 -1.017312 2.241183 46 1 0 3.057560 -0.056089 -1.396302 47 1 0 7.264157 -0.319489 1.222273 48 1 0 5.204208 0.637717 -2.437826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454875 0.000000 3 F 8.771111 4.686017 0.000000 4 O 4.545634 4.266736 6.301765 0.000000 5 N 4.998327 3.468238 6.048738 2.944710 0.000000 6 N 2.562172 5.332745 8.687257 3.058258 4.821035 7 N 5.869776 4.596604 6.344607 2.787339 1.350837 8 N 7.094553 4.644454 5.845459 4.734558 2.188144 9 N 9.345233 12.817296 15.677242 9.421904 11.092431 10 C 3.815773 2.888033 5.669549 1.409160 2.451672 11 C 2.840281 3.105432 6.373409 2.395720 3.814247 12 C 3.593722 2.916440 6.358539 2.409036 1.444788 13 C 4.998376 2.372116 4.137913 2.423563 2.826789 14 C 3.952751 4.110221 6.391100 2.829644 4.997052 15 C 1.749184 4.155666 7.834815 2.983035 4.293788 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233246 3.618393 3.615851 2.751131 3.589284 18 C 2.536737 6.255207 9.944590 4.298682 5.638642 19 C 6.554721 2.338541 2.347876 4.869175 4.354435 20 C 7.394370 4.115342 2.358425 4.140095 4.557671 21 C 5.883981 3.516141 5.730073 4.167391 1.340768 22 C 1.712529 6.013774 10.143943 5.040202 5.810418 23 C 7.505944 3.595314 1.342728 4.996782 4.854526 24 C 3.975738 7.623822 11.078841 5.079815 6.603857 25 C 7.016556 5.125605 6.190765 3.986438 2.087555 26 C 4.702765 8.726357 12.394303 6.453832 7.753085 27 C 4.966846 8.027570 10.984723 4.782853 6.664879 28 C 6.077140 9.994857 13.481765 7.370016 8.774301 29 C 6.285553 9.388501 12.191973 5.954170 7.825461 30 C 6.759513 10.294949 13.392419 7.158003 8.808893 31 C 8.184061 11.681311 14.638995 8.382232 10.048961 32 H 2.797435 2.360921 6.092904 3.311163 4.052528 33 H 3.241563 3.883419 7.410409 2.565921 2.075255 34 H 3.293307 2.292754 6.379816 3.357263 2.058590 35 H 4.400738 4.958604 6.931746 2.533447 5.181144 36 H 4.822412 3.917909 5.456432 3.125668 5.120325 37 H 3.893471 4.631721 7.088357 3.855000 5.911124 38 H 5.145141 4.566463 6.340631 0.976646 2.465612 39 H 6.426964 4.495221 4.501525 2.331783 3.832901 40 H 6.972905 2.577328 2.611570 5.841836 5.044320 41 H 8.347076 5.199730 2.601008 4.762146 5.369173 42 H 5.780767 3.093176 5.749155 4.832926 2.128632 43 H 2.449399 6.824898 11.106592 6.073506 6.613355 44 H 7.958244 6.126308 6.627495 4.578610 3.128740 45 H 4.435313 8.713667 12.651276 6.959305 8.009117 46 H 4.893349 7.393298 10.047553 3.846661 5.986839 47 H 6.780769 10.862232 14.484344 8.413362 9.692517 48 H 7.109455 9.856448 12.292757 6.111031 8.123613 6 7 8 9 10 6 N 0.000000 7 N 5.117072 0.000000 8 N 6.985207 2.255322 0.000000 9 N 7.602969 10.709053 12.825090 0.000000 10 C 3.191203 2.945111 4.383089 10.308079 0.000000 11 C 2.483680 4.439000 5.825801 10.025334 1.556552 12 C 3.571900 2.419616 3.596776 10.385200 1.549792 13 C 4.631428 3.311421 4.125829 11.733449 1.531780 14 C 3.005297 5.365022 6.865224 10.069464 2.546779 15 C 1.297568 4.891383 6.464191 8.861622 2.529188 16 C 5.501109 4.152258 4.297828 12.858929 2.570165 17 C 5.440792 3.592190 4.418223 12.085035 2.544930 18 C 1.375824 5.982572 7.793670 6.859205 4.382385 19 C 6.832223 5.042116 4.744779 14.146647 3.860734 20 C 6.783140 4.579432 4.853490 13.434331 3.840033 21 C 6.065451 2.199277 1.324117 12.360845 3.507275 22 C 2.314955 6.420906 7.943064 7.768024 4.753060 23 C 7.360814 5.196059 4.986809 14.384269 4.326840 24 C 2.448983 6.709329 8.678337 5.391741 5.484782 25 C 6.430941 1.323533 1.353615 11.833017 4.039371 26 C 3.734767 7.909829 9.799200 4.832231 6.781706 27 C 2.828001 6.495790 8.631954 4.832480 5.530459 28 C 4.870185 8.771820 10.743022 3.509818 7.876699 29 C 4.212110 7.515912 9.685779 3.509869 6.824039 30 C 5.063484 8.598261 10.693716 2.592090 7.897712 31 C 6.457879 9.732910 11.845736 1.163535 9.213945 32 H 3.327938 4.925409 5.933538 10.929994 2.141520 33 H 2.999322 2.717538 4.209055 9.418473 2.165571 34 H 4.022761 3.298842 3.917529 11.048382 2.202772 35 H 2.764366 5.292317 7.051403 9.268730 2.819078 36 H 4.039504 5.460195 6.747524 11.021544 2.763151 37 H 3.252137 6.374540 7.830148 10.137765 3.497059 38 H 3.752358 1.945286 4.033720 9.615247 1.929745 39 H 5.199038 3.496122 4.751773 11.357859 2.709179 40 H 7.576648 5.867185 5.274214 15.005324 4.724260 41 H 7.518816 5.168794 5.456905 13.820740 4.711589 42 H 6.403070 3.227062 2.154179 12.973207 3.908237 43 H 3.358837 7.255781 8.682531 7.738180 5.766158 44 H 7.142391 2.102567 2.149672 12.020139 4.873401 45 H 4.093866 8.330747 10.071720 5.636194 7.082052 46 H 2.452284 5.728152 7.917360 5.653432 4.738508 47 H 5.836966 9.733120 11.645968 3.491049 8.862079 48 H 4.845906 7.644612 9.863783 3.491083 7.148721 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060889 0.000000 15 C 1.502808 2.892033 3.854868 2.489382 0.000000 16 C 3.163008 3.070258 1.395393 3.827782 4.486796 17 C 3.560863 3.635362 1.395886 3.611259 4.890551 18 C 3.665174 4.404009 5.861185 4.277683 2.217226 19 C 4.445691 4.370796 2.449857 4.851619 5.829165 20 C 4.740688 4.792127 2.440265 4.674923 6.151899 21 C 4.803752 2.523866 3.402047 5.991554 5.401027 22 C 3.912916 4.503717 6.154435 4.781121 2.437232 23 C 5.074299 5.062673 2.795197 5.183393 6.522050 24 C 4.924530 5.527638 6.982580 5.318024 3.578027 25 C 5.570233 3.465695 4.006462 6.469731 6.135880 26 C 6.153964 6.680183 8.288255 6.583075 4.722118 27 C 5.200633 5.763093 6.971272 5.365736 4.115760 28 C 7.344215 7.806980 9.382603 7.655720 5.970264 29 C 6.562243 7.035244 8.236707 6.632434 5.501278 30 C 7.522309 7.964474 9.362828 7.679838 6.298498 31 C 8.895471 9.287198 10.656600 8.982912 7.708694 32 H 1.094783 2.806548 2.638643 2.154765 2.114112 33 H 2.845089 1.092472 3.455590 4.187981 2.617994 34 H 2.745416 1.088793 2.861044 4.219342 3.076906 35 H 2.163962 4.187657 3.522272 1.090995 2.739825 36 H 2.169373 4.235437 2.686734 1.093193 3.442198 37 H 2.165092 4.704682 4.007920 1.093087 2.733404 38 H 3.225330 2.418228 2.703102 3.786059 3.728870 39 H 3.745914 3.881396 2.131158 3.614596 4.907352 40 H 5.161781 5.049964 3.426966 5.636442 6.479499 41 H 5.623864 5.704642 3.426534 5.379730 7.006986 42 H 4.969404 2.862399 3.711503 6.238375 5.568265 43 H 4.949662 5.364066 7.153250 5.830700 3.498206 44 H 6.419488 4.448443 4.798521 7.183219 6.978369 45 H 6.339655 6.867031 8.569989 6.883401 4.849161 46 H 4.546916 5.148361 6.111372 4.615898 3.708974 47 H 8.285554 8.718880 10.374729 8.627702 6.868259 48 H 7.027530 7.462881 8.476377 6.967829 6.135378 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620448 6.751666 0.000000 19 C 1.385825 2.786133 7.983548 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439784 4.090466 6.840328 4.147247 4.709965 22 C 6.648509 7.243150 1.373373 8.011349 8.523831 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880889 7.709710 1.467739 9.232357 9.085536 25 C 4.602851 4.080709 7.279540 5.198138 4.728723 26 C 9.106619 9.076534 2.508201 10.473387 10.449394 27 C 8.053442 7.460781 2.478558 9.350521 8.835493 28 C 10.292966 10.057096 3.777477 11.649490 11.439999 29 C 9.369732 8.619475 3.758539 10.646546 9.979854 30 C 10.414142 9.856159 4.267155 11.731518 11.230772 31 C 11.753730 11.065004 5.695684 13.054172 12.426687 32 H 2.755105 3.856969 4.315350 3.989154 4.830253 33 H 4.123338 4.468700 3.612762 5.446804 5.718625 34 H 2.909171 4.161244 4.713634 4.189133 5.156046 35 H 4.550906 3.809522 4.075186 5.572595 4.968490 36 H 3.362220 2.986495 5.339824 4.149027 3.837176 37 H 4.552821 4.616812 4.323539 5.521903 5.572778 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524321 3.870426 2.149189 40 H 2.154289 3.869942 8.651545 1.083857 3.414797 41 H 3.846535 2.167049 8.857359 3.404489 1.084607 42 H 3.347948 4.591112 7.109890 3.980610 5.090022 43 H 7.567312 8.279000 2.219688 8.921912 9.548424 44 H 5.483619 4.605679 7.994929 5.958340 5.140050 45 H 9.245785 9.484200 2.740928 10.618023 10.833705 46 H 7.274602 6.488012 2.666022 8.525479 7.850862 47 H 11.234327 11.094265 4.655302 12.600679 12.476545 48 H 9.697027 8.688900 4.628180 10.915264 10.011797 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711878 8.835077 0.000000 24 C 7.860223 2.536350 9.745358 0.000000 25 C 2.089820 7.649736 5.229710 8.000289 0.000000 26 C 8.956399 3.029933 11.059105 1.403614 9.169589 27 C 7.983213 3.768197 9.669894 1.403619 7.768594 28 C 10.003439 4.411563 12.148239 2.425142 10.004802 29 C 9.139076 4.951283 10.892421 2.426003 8.733072 30 C 10.088631 5.212552 12.075856 2.799652 9.808934 31 C 11.323979 6.617405 13.335202 4.228207 10.894800 32 H 4.797838 4.233774 4.857111 5.688928 5.924601 33 H 3.247299 3.775266 6.101368 4.631270 3.889945 34 H 2.645780 4.497511 5.139780 5.981714 4.132600 35 H 6.304792 4.871536 5.719350 4.864112 6.452118 36 H 5.961828 5.803188 4.322943 6.375267 6.415482 37 H 6.876175 4.697768 5.948902 5.370390 7.496875 38 H 3.671116 5.579682 5.075998 5.536528 3.129238 39 H 4.554448 7.206521 3.375028 7.309969 4.103380 40 H 4.637607 8.530742 2.164087 9.965441 5.932718 41 H 5.520004 9.390058 2.146722 9.746106 5.204131 42 H 1.080769 6.922517 4.803385 8.247788 3.149717 43 H 7.584388 1.081201 9.807966 2.945855 8.443402 44 H 3.135163 8.478631 5.778288 8.578887 1.081215 45 H 9.135374 2.738635 11.322594 2.164556 9.573051 46 H 7.325182 4.028999 8.748651 2.148144 7.001356 47 H 10.886299 5.076643 13.148503 3.409853 10.947123 48 H 9.441405 5.892844 11.027372 3.411068 8.806564 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810334 6.134391 8.076454 7.512753 8.386288 33 H 5.731804 4.911137 6.825719 6.150385 7.008244 34 H 7.024744 6.428106 8.244569 7.740974 8.563145 35 H 6.187782 4.660774 7.125645 5.841409 6.979739 36 H 7.661135 6.340312 8.715501 7.574343 8.680331 37 H 6.510396 5.573754 7.606912 6.818017 7.743758 38 H 6.874852 5.163855 7.721992 6.239868 7.448468 39 H 8.704054 6.881573 9.575417 7.946321 9.241482 40 H 11.149975 10.190637 12.375476 11.514707 12.545643 41 H 11.133058 9.363930 12.047887 10.426384 11.729315 42 H 9.279310 8.531159 10.408281 9.744968 10.622543 43 H 2.927579 4.311150 4.259461 5.312246 5.292638 44 H 9.750860 8.196839 10.477787 9.042828 10.155956 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785035 0.000000 33 H 8.323115 3.301014 0.000000 34 H 9.926093 2.578043 1.778474 0.000000 35 H 8.218995 3.061664 4.289499 4.727680 0.000000 36 H 9.955238 2.501202 4.743095 4.520058 1.775665 37 H 9.049618 2.483881 4.905983 4.855765 1.774300 38 H 8.613656 4.033235 2.566670 3.473944 3.486924 39 H 10.381231 4.310307 4.507690 4.621310 3.490957 40 H 13.895290 4.521079 6.125993 4.662538 6.452665 41 H 12.859429 5.808505 6.569962 6.159500 5.525930 42 H 11.905714 4.726886 3.641066 2.544243 6.711915 43 H 6.626664 5.172336 4.590742 5.262999 5.934255 44 H 11.147497 6.857700 4.779904 5.184216 7.047450 45 H 4.583085 6.842668 5.943462 7.047645 6.647632 46 H 4.597652 5.563013 4.412968 5.915864 3.817426 47 H 2.673696 8.957248 7.720626 9.090503 8.141769 48 H 2.673387 8.041576 6.637053 8.267143 6.066346 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983411 4.821882 0.000000 39 H 3.133838 4.672217 2.394668 0.000000 40 H 4.961186 6.180776 6.006827 4.954205 0.000000 41 H 4.505161 6.274350 4.731615 2.501101 4.303187 42 H 6.195781 7.016075 4.496710 5.224878 4.234229 43 H 6.849200 5.674914 6.556656 8.261221 9.376041 44 H 7.091666 8.242643 3.647985 4.460051 6.724186 45 H 7.970156 6.712377 7.409555 9.223220 11.207139 46 H 5.513626 4.974348 4.242926 5.854039 9.416271 47 H 9.700416 8.515550 8.757522 10.637811 13.290362 48 H 7.821830 7.237574 6.324796 7.910424 11.839957 41 42 43 44 45 41 H 0.000000 42 H 5.989780 0.000000 43 H 10.432951 7.587134 0.000000 44 H 5.409285 4.166865 9.274819 0.000000 45 H 11.589689 9.337792 2.281251 10.236685 0.000000 46 H 8.334645 7.935752 4.777581 7.401086 4.298872 47 H 13.105045 11.246556 4.716190 11.429267 2.459455 48 H 10.351870 10.136383 6.332087 8.995999 4.963540 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628040 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1766392994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1223803766 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3421 3130. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2621 2160. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001173 -0.000001815 -0.000001611 2 9 0.000000788 -0.000001190 0.000000953 3 9 -0.000000696 0.000000869 0.000002702 4 8 -0.000000648 0.000000756 0.000000404 5 7 0.000000465 -0.000000722 0.000002138 6 7 0.000000254 -0.000000155 -0.000001355 7 7 -0.000000165 0.000000140 0.000002624 8 7 0.000000254 -0.000000275 0.000003813 9 7 -0.000000805 0.000001237 -0.000003413 10 6 0.000000116 -0.000000080 0.000000792 11 6 0.000000175 -0.000000031 -0.000000555 12 6 0.000000531 -0.000000637 0.000001156 13 6 -0.000000106 0.000000358 0.000000946 14 6 -0.000000354 0.000000413 -0.000001315 15 6 0.000000407 -0.000000591 -0.000000889 16 6 0.000000185 -0.000000460 0.000001704 17 6 -0.000000922 0.000001118 0.000001384 18 6 0.000000377 -0.000000762 -0.000001896 19 6 0.000000087 -0.000000172 0.000001870 20 6 -0.000001061 0.000001293 0.000002067 21 6 0.000000747 -0.000000856 0.000003200 22 6 0.000001254 -0.000001517 -0.000001875 23 6 -0.000000409 0.000000785 0.000002000 24 6 0.000000295 -0.000000318 -0.000002174 25 6 -0.000000389 0.000000123 0.000004071 26 6 0.000000692 -0.000000760 -0.000002820 27 6 -0.000000397 0.000000658 -0.000002030 28 6 0.000000250 -0.000000437 -0.000003027 29 6 -0.000000647 0.000000951 -0.000002136 30 6 -0.000000271 0.000000535 -0.000002919 31 6 -0.000000680 0.000000889 -0.000003076 32 1 0.000000541 -0.000000737 -0.000000573 33 1 0.000000523 -0.000000770 0.000000899 34 1 0.000000880 -0.000001404 0.000001080 35 1 -0.000000730 0.000001089 -0.000001307 36 1 -0.000000594 0.000000835 -0.000000901 37 1 -0.000000232 0.000000368 -0.000002079 38 1 -0.000000598 0.000000856 0.000001319 39 1 -0.000001111 0.000001610 0.000001374 40 1 0.000000452 -0.000000686 0.000002019 41 1 -0.000001459 0.000001995 0.000002292 42 1 0.000000945 -0.000001500 0.000003169 43 1 0.000001591 -0.000002083 -0.000002227 44 1 -0.000000558 0.000000670 0.000004237 45 1 0.000001041 -0.000001464 -0.000003016 46 1 -0.000000619 0.000000952 -0.000001428 47 1 0.000000584 -0.000000751 -0.000003580 48 1 -0.000001157 0.000001671 -0.000002011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004237 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000056 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 1.14D-11 DEPred=-2.15D-11 R=-5.29D-01 Trust test=-5.29D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-5.58102022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 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0.00000 0.00000 0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00001 0.00001 -3.12642 D87 3.13052 -0.00000 0.00000 -0.00001 -0.00001 3.13051 D88 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96782 0.00000 0.00000 0.00005 0.00005 -2.96777 D90 0.17581 0.00000 0.00000 0.00005 0.00005 0.17586 D91 0.18833 0.00000 0.00000 0.00005 0.00005 0.18838 D92 -2.95123 0.00000 0.00000 0.00006 0.00006 -2.95117 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 0.00000 0.00001 0.00001 -3.13173 D102 0.02243 0.00000 0.00000 0.00001 0.00001 0.02244 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12119 0.00000 0.00000 0.00001 0.00001 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000376 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.419489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632942 2.627156 2 9 0 -3.562639 -1.018298 1.751375 3 9 0 -6.953623 -0.906245 -1.480872 4 8 0 -0.769911 0.275694 -1.203502 5 7 0 -2.138925 1.986191 0.764065 6 7 0 1.556360 -1.068372 0.257616 7 7 0 -1.855370 2.696708 -0.349273 8 7 0 -3.726526 3.486170 0.631544 9 7 0 8.613710 0.927802 -1.745944 10 6 0 -1.497853 -0.216118 -0.101707 11 6 0 -0.873063 -1.582486 0.305143 12 6 0 -1.381959 0.793742 1.068168 13 6 0 -2.971754 -0.418653 -0.466330 14 6 0 -0.802277 -2.536201 -0.888774 15 6 0 0.489345 -1.405884 0.914312 16 6 0 -3.934341 -0.803527 0.467705 17 6 0 -3.417787 -0.208118 -1.772174 18 6 0 2.655954 -0.964159 1.077936 19 6 0 -5.274489 -0.974041 0.158772 20 6 0 -4.752339 -0.368044 -2.134217 21 6 0 -3.261058 2.458901 1.325334 22 6 0 2.411908 -1.233602 2.402321 23 6 0 -5.660345 -0.748614 -1.156061 24 6 0 3.943097 -0.572114 0.491572 25 6 0 -2.836242 3.584667 -0.383328 26 6 0 5.139611 -0.645045 1.221755 27 6 0 3.982970 -0.109275 -0.832942 28 6 0 6.342527 -0.258823 0.652486 29 6 0 5.180501 0.278107 -1.414062 30 6 0 6.367928 0.206291 -0.671321 31 6 0 7.605661 0.603773 -1.263600 32 1 0 -1.531025 -2.008848 1.069244 33 1 0 -0.331467 1.063776 1.198721 34 1 0 -1.765583 0.383496 2.000906 35 1 0 -0.133810 -2.135219 -1.652081 36 1 0 -1.794026 -2.674825 -1.327280 37 1 0 -0.424465 -3.511220 -0.570284 38 1 0 -0.985478 1.225339 -1.277968 39 1 0 -2.686382 0.083308 -2.517776 40 1 0 -5.988713 -1.269641 0.918542 41 1 0 -5.088782 -0.202657 -3.151972 42 1 0 -3.687166 2.036041 2.224046 43 1 0 3.095208 -1.209248 3.239879 44 1 0 -2.900702 4.328098 -1.165749 45 1 0 5.137242 -1.017456 2.241139 46 1 0 3.057522 -0.055947 -1.396245 47 1 0 7.264154 -0.319574 1.222251 48 1 0 5.204161 0.637916 -2.437750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454871 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545666 4.266737 6.301763 0.000000 5 N 4.998365 3.468241 6.048739 2.944710 0.000000 6 N 2.562171 5.332727 8.687258 3.058254 4.820994 7 N 5.869819 4.596603 6.344602 2.787335 1.350837 8 N 7.094588 4.644471 5.845492 4.734567 2.188144 9 N 9.345230 12.817255 15.677240 9.421880 11.092318 10 C 3.815794 2.888035 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373411 2.395722 3.814246 12 C 3.593758 2.916441 6.358538 2.409037 1.444788 13 C 4.998385 2.372116 4.137913 2.423562 2.826791 14 C 3.952732 4.110234 6.391119 2.829639 4.997053 15 C 1.749183 4.155656 7.834815 2.983047 4.293781 16 C 5.235003 1.353550 3.594936 3.737817 3.330746 17 C 6.233256 3.618393 3.615851 2.751129 3.589287 18 C 2.536736 6.255186 9.944588 4.298691 5.638612 19 C 6.554717 2.338541 2.347876 4.869174 4.354436 20 C 7.394375 4.115342 2.358425 4.140093 4.557673 21 C 5.884013 3.516159 5.730099 4.167399 1.340768 22 C 1.712529 6.013759 10.143941 5.040229 5.810425 23 C 7.505944 3.595314 1.342728 4.996779 4.854527 24 C 3.975737 7.623795 11.078839 5.079812 6.603800 25 C 7.016597 5.125612 6.190777 3.986441 2.087555 26 C 4.702764 8.726338 12.394302 6.453842 7.753062 27 C 4.966843 8.027530 10.984719 4.782822 6.664759 28 C 6.077139 9.994832 13.481764 7.370018 8.774256 29 C 6.285550 9.388459 12.191970 5.954136 7.825330 30 C 6.759510 10.294913 13.392417 7.157987 8.808799 31 C 8.184057 11.681272 14.638993 8.382211 10.048854 32 H 2.797430 2.360921 6.092897 3.311163 4.052531 33 H 3.241609 3.883418 7.410409 2.565926 2.075255 34 H 3.293337 2.292750 6.379810 3.357263 2.058590 35 H 4.400719 4.958618 6.931777 2.533446 5.181145 36 H 4.822398 3.917932 5.456455 3.125652 5.120327 37 H 3.893438 4.631727 7.088369 3.854999 5.911124 38 H 5.145179 4.566463 6.340629 0.976647 2.465610 39 H 6.426978 4.495221 4.501526 2.331778 3.832903 40 H 6.972897 2.577328 2.611570 5.841835 5.044321 41 H 8.347082 5.199730 2.601008 4.762143 5.369176 42 H 5.780793 3.093204 5.749192 4.832937 2.128633 43 H 2.449401 6.824883 11.106589 6.073535 6.613368 44 H 7.958286 6.126314 6.627505 4.578610 3.128740 45 H 4.435312 8.713656 12.651275 6.959328 8.009136 46 H 4.893346 7.393252 10.047547 3.846606 5.986680 47 H 6.780768 10.862212 14.484345 8.413372 9.692492 48 H 7.109452 9.856399 12.292753 6.110982 8.123446 6 7 8 9 10 6 N 0.000000 7 N 5.117035 0.000000 8 N 6.985167 2.255322 0.000000 9 N 7.602970 10.708939 12.824942 0.000000 10 C 3.191187 2.945108 4.383101 10.308045 0.000000 11 C 2.483681 4.438996 5.825810 10.025336 1.556551 12 C 3.571860 2.419616 3.596777 10.385114 1.549792 13 C 4.631420 3.311418 4.125852 11.733428 1.531781 14 C 3.005312 5.365017 6.865243 10.069502 2.546780 15 C 1.297569 4.891380 6.464188 8.861623 2.529189 16 C 5.501099 4.152255 4.297852 12.858901 2.570166 17 C 5.440792 3.592186 4.418251 12.085029 2.544930 18 C 1.375824 5.982551 7.793635 6.859204 4.382378 19 C 6.832216 5.042111 4.744806 14.146626 3.860735 20 C 6.783142 4.579427 4.853524 13.434331 3.840034 21 C 6.065410 2.199277 1.324118 12.360709 3.507287 22 C 2.314956 6.420925 7.943064 7.768019 4.753069 23 C 7.360812 5.196054 4.986841 14.384262 4.326840 24 C 2.448983 6.709280 8.678270 5.391740 5.484765 25 C 6.430905 1.323533 1.353614 11.832881 4.039376 26 C 3.734763 7.909817 9.799167 4.832231 6.781701 27 C 2.828006 6.495667 8.631817 4.832479 5.530420 28 C 4.870183 8.771784 10.742962 3.509818 7.876686 29 C 4.212115 7.515776 9.685623 3.509868 6.823998 30 C 5.063485 8.598170 10.693599 2.592090 7.897684 31 C 6.457880 9.732805 11.845600 1.163535 9.213913 32 H 3.327940 4.925408 5.933551 10.929998 2.141519 33 H 2.999271 2.717542 4.209051 9.418372 2.165571 34 H 4.022722 3.298841 3.917529 11.048298 2.202770 35 H 2.764377 5.292314 7.051423 9.268766 2.819082 36 H 4.039515 5.460186 6.747549 11.021578 2.763149 37 H 3.252168 6.374536 7.830164 10.137836 3.497059 38 H 3.752342 1.945280 4.033725 9.615193 1.929745 39 H 5.199041 3.496118 4.751798 11.357860 2.709178 40 H 7.576640 5.867181 5.274240 15.005300 4.724261 41 H 7.518822 5.168790 5.456939 13.820751 4.711589 42 H 6.403030 3.227062 2.154179 12.973071 3.908252 43 H 3.358837 7.255807 8.682535 7.738170 5.766170 44 H 7.142357 2.102566 2.149672 12.019997 4.873404 45 H 4.093857 8.330779 10.071734 5.636195 7.082059 46 H 2.452295 5.727982 7.917186 5.653431 4.738453 47 H 5.836963 9.733107 11.645930 3.491050 8.862074 48 H 4.845913 7.644432 9.863584 3.491082 7.148669 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905659 3.060899 0.000000 15 C 1.502808 2.892024 3.854868 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827796 4.486791 17 C 3.560864 3.635362 1.395886 3.611268 4.890555 18 C 3.665173 4.403981 5.861180 4.277689 2.217225 19 C 4.445693 4.370795 2.449857 4.851637 5.829161 20 C 4.740689 4.792127 2.440265 4.674936 6.151902 21 C 4.803761 2.523867 3.402069 5.991571 5.401021 22 C 3.912916 4.503722 6.154439 4.781115 2.437232 23 C 5.074301 5.062671 2.795197 5.183410 6.522050 24 C 4.924530 5.527589 6.982570 5.318041 3.578027 25 C 5.570236 3.465695 4.006472 6.469738 6.135878 26 C 6.153960 6.680162 8.288252 6.583072 4.722115 27 C 5.200639 5.762996 6.971248 5.365787 4.115763 28 C 7.344213 7.806943 9.382596 7.655727 5.970262 29 C 6.562249 7.035142 8.236682 6.632487 5.501281 30 C 7.522311 7.964400 9.362811 7.679869 6.298498 31 C 8.895473 9.287117 10.656580 8.982948 7.708695 32 H 1.094783 2.806551 2.638637 2.154765 2.114111 33 H 2.845085 1.092472 3.455590 4.187975 2.617984 34 H 2.745413 1.088793 2.861039 4.219342 3.076893 35 H 2.163962 4.187653 3.522290 1.090995 2.739822 36 H 2.169374 4.235438 2.686744 1.093193 3.442199 37 H 2.165093 4.704680 4.007924 1.093087 2.733407 38 H 3.225330 2.418228 2.703101 3.786056 3.728878 39 H 3.745913 3.881395 2.131157 3.614599 4.907358 40 H 5.161784 5.049963 3.426966 5.636461 6.479493 41 H 5.623865 5.704642 3.426534 5.379742 7.006992 42 H 4.969417 2.862401 3.711531 6.238400 5.568258 43 H 4.949662 5.364077 7.153255 5.830692 3.498206 44 H 6.419490 4.448443 4.798529 7.183224 6.978368 45 H 6.339646 6.867043 8.569992 6.883373 4.849153 46 H 4.546927 5.148232 6.111339 4.615976 3.708981 47 H 8.285550 8.718858 10.374726 8.627698 6.868256 48 H 7.027539 7.462755 8.476345 6.967901 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620436 6.751670 0.000000 19 C 1.385825 2.786133 7.983539 0.000000 20 C 2.762022 1.392007 8.096671 2.428512 0.000000 21 C 3.439807 4.090490 6.840290 4.147272 4.709992 22 C 6.648503 7.243160 1.373373 8.011341 8.523838 23 C 2.370384 2.387634 8.613827 1.388700 1.387839 24 C 7.880872 7.709711 1.467739 9.232345 9.085539 25 C 4.602860 4.080723 7.279514 5.198148 4.728738 26 C 9.106609 9.076539 2.508201 10.473378 10.449400 27 C 8.053415 7.460772 2.478558 9.350501 8.835491 28 C 10.292952 10.057100 3.777476 11.649478 11.440004 29 C 9.369703 8.619467 3.758539 10.646525 9.979852 30 C 10.414119 9.856156 4.267154 11.731501 11.230773 31 C 11.753705 11.065000 5.695683 13.054153 12.426688 32 H 2.755100 3.856961 4.315350 3.989149 4.830245 33 H 4.123337 4.468702 3.612726 5.446803 5.718627 34 H 2.909165 4.161240 4.713602 4.189127 5.156042 35 H 4.550926 3.809546 4.075188 5.572621 4.968518 36 H 3.362243 2.986498 5.339828 4.149053 3.837187 37 H 4.552829 4.616817 4.323555 5.521914 5.572786 38 H 3.982394 2.866211 4.858416 5.029624 4.178669 39 H 3.355141 1.084345 6.524330 3.870426 2.149190 40 H 2.154289 3.869942 8.651532 1.083857 3.414797 41 H 3.846536 2.167049 8.857367 3.404489 1.084607 42 H 3.347981 4.591142 7.109848 3.980647 5.090056 43 H 7.567306 8.279011 2.219687 8.921904 9.548431 44 H 5.483626 4.605690 7.994907 5.958347 5.140062 45 H 9.245781 9.484209 2.740926 10.618017 10.833711 46 H 7.274568 6.487997 2.666023 8.525456 7.850856 47 H 11.234316 11.094272 4.655301 12.600671 12.476552 48 H 9.696992 8.688886 4.628180 10.915239 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853979 0.000000 23 C 4.711905 8.835076 0.000000 24 C 7.860156 2.536349 9.745354 0.000000 25 C 2.089819 7.649748 5.229722 8.000232 0.000000 26 C 8.956364 3.029933 11.059104 1.403614 9.169569 27 C 7.983084 3.768192 9.669885 1.403619 7.768463 28 C 10.003378 4.411562 12.148237 2.425141 10.004755 29 C 9.138932 4.951277 10.892413 2.426002 8.732922 30 C 10.088521 5.212548 12.075850 2.799651 9.808828 31 C 11.323854 6.617401 13.335195 4.228205 10.894676 32 H 4.797851 4.233772 4.857103 5.688929 5.924607 33 H 3.247293 3.775275 6.101368 4.631208 3.889945 34 H 2.645779 4.497508 5.139774 5.981664 4.132599 35 H 6.304808 4.871526 5.719379 4.864125 6.452128 36 H 5.961853 5.803183 4.322965 6.375280 6.415489 37 H 6.876189 4.697759 5.948913 5.370426 7.496881 38 H 3.671120 5.579708 5.075996 5.536511 3.129239 39 H 4.554469 7.206536 3.375028 7.309975 4.103393 40 H 4.637630 8.530729 2.164087 9.965425 5.932727 41 H 5.520030 9.390068 2.146721 9.746115 5.204147 42 H 1.080769 6.922503 4.803422 8.247718 3.149716 43 H 7.584386 1.081201 9.807965 2.945852 8.443421 44 H 3.135163 8.478647 5.778298 8.578833 1.081215 45 H 9.135382 2.738639 11.322593 2.164555 9.573078 46 H 7.325019 4.028994 8.748639 2.148145 7.001181 47 H 10.886259 5.076643 13.148503 3.409852 10.947100 48 H 9.441224 5.892838 11.027361 3.411068 8.806365 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810330 6.134397 8.076453 7.512759 8.386290 33 H 5.731779 4.911015 6.825674 6.150260 7.008154 34 H 7.024719 6.428016 8.244529 7.740879 8.563072 35 H 6.187772 4.660828 7.125646 5.841464 6.979768 36 H 7.661130 6.340355 8.715506 7.574389 8.680358 37 H 6.510400 5.573841 7.606933 6.818109 7.743817 38 H 6.874857 5.163789 7.721984 6.239797 7.448426 39 H 8.704065 6.881570 9.575427 7.946318 9.241485 40 H 11.149962 10.190614 12.375460 11.514683 12.545622 41 H 11.133069 9.363937 12.047899 10.426392 11.729326 42 H 9.279267 8.531034 10.408214 9.744828 10.622431 43 H 2.927581 4.311140 4.259458 5.312235 5.292630 44 H 9.750844 8.196706 10.477743 9.042673 10.155848 45 H 1.085283 3.406921 2.133554 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323018 3.301018 0.000000 34 H 9.926014 2.578046 1.778475 0.000000 35 H 8.219028 3.061664 4.289488 4.727676 0.000000 36 H 9.955269 2.501205 4.743090 4.520062 1.775665 37 H 9.049684 2.483878 4.905977 4.855763 1.774301 38 H 8.613607 4.033235 2.566675 3.473943 3.486925 39 H 10.381233 4.310299 4.507692 4.621306 3.490975 40 H 13.895267 4.521076 6.125992 4.662532 6.452691 41 H 12.859439 5.808496 6.569964 6.159495 5.525958 42 H 11.905587 4.726906 3.641059 2.544244 6.711937 43 H 6.626655 5.172335 4.590759 5.263001 5.934244 44 H 11.147370 6.857703 4.779904 5.184215 7.047459 45 H 4.583086 6.842659 5.943479 7.047650 6.647597 46 H 4.597651 5.563023 4.412808 5.915750 3.817516 47 H 2.673696 8.957245 7.720601 9.090477 8.141758 48 H 2.673387 8.041586 6.636901 8.267027 6.066424 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983398 4.821881 0.000000 39 H 3.133828 4.672218 2.394667 0.000000 40 H 4.961216 6.180788 6.006825 4.954205 0.000000 41 H 4.505167 6.274357 4.731614 2.501102 4.303187 42 H 6.195818 7.016096 4.496716 5.224903 4.234265 43 H 6.849195 5.674902 6.556687 8.261239 9.376027 44 H 7.091668 8.242647 3.647985 4.460062 6.724193 45 H 7.970130 6.712343 7.409584 9.223234 11.207129 46 H 5.513692 4.974471 4.242821 5.854029 9.416245 47 H 9.700410 8.515554 8.757527 10.637823 13.290349 48 H 7.821894 7.237693 6.324697 7.910415 11.839929 41 42 43 44 45 41 H 0.000000 42 H 5.989814 0.000000 43 H 10.432961 7.587122 0.000000 44 H 5.409299 4.166864 9.274842 0.000000 45 H 11.589699 9.337789 2.281264 10.236717 0.000000 46 H 8.334649 7.935600 4.777570 7.400907 4.298872 47 H 13.105058 11.246508 4.716191 11.429248 2.459457 48 H 10.351877 10.136212 6.332074 8.995790 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865691 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772950176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230361801 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3400 3140. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001310 -0.000001648 -0.000001167 2 9 0.000000894 -0.000001219 0.000001098 3 9 -0.000000619 0.000000904 0.000002684 4 8 -0.000000459 0.000000766 0.000000737 5 7 0.000000411 -0.000000345 0.000002382 6 7 0.000000017 -0.000000185 -0.000001388 7 7 -0.000000335 0.000000305 0.000002772 8 7 0.000000267 -0.000000546 0.000004230 9 7 -0.000000845 0.000001212 -0.000003367 10 6 -0.000000152 0.000000193 0.000000389 11 6 0.000000230 -0.000000457 -0.000000654 12 6 0.000000468 -0.000000837 0.000001270 13 6 -0.000000229 0.000000162 0.000001331 14 6 -0.000000408 0.000000733 -0.000001197 15 6 0.000000501 -0.000000627 -0.000001413 16 6 0.000000294 -0.000000290 0.000001102 17 6 -0.000000792 0.000001116 0.000001483 18 6 0.000000753 -0.000000605 -0.000001801 19 6 0.000000019 -0.000000181 0.000001792 20 6 -0.000000907 0.000001376 0.000001986 21 6 0.000000374 -0.000001012 0.000003198 22 6 0.000001057 -0.000001607 -0.000002029 23 6 -0.000000631 0.000000588 0.000002328 24 6 0.000000128 -0.000000277 -0.000002214 25 6 0.000000073 0.000000188 0.000003346 26 6 0.000000416 -0.000000774 -0.000002788 27 6 -0.000000378 0.000000460 -0.000001715 28 6 0.000000384 -0.000000348 -0.000003092 29 6 -0.000000799 0.000000998 -0.000002346 30 6 -0.000000378 0.000000448 -0.000002677 31 6 -0.000000302 0.000000960 -0.000003284 32 1 0.000000505 -0.000000730 -0.000000574 33 1 0.000000586 -0.000000852 0.000000861 34 1 0.000001001 -0.000001295 0.000001142 35 1 -0.000000751 0.000001052 -0.000001320 36 1 -0.000000585 0.000000840 -0.000000885 37 1 -0.000000205 0.000000339 -0.000002084 38 1 -0.000000609 0.000000776 0.000001277 39 1 -0.000001222 0.000001606 0.000001309 40 1 0.000000460 -0.000000679 0.000001987 41 1 -0.000001454 0.000002005 0.000002280 42 1 0.000001086 -0.000001568 0.000003084 43 1 0.000001480 -0.000002145 -0.000002202 44 1 -0.000000624 0.000000774 0.000004233 45 1 0.000001115 -0.000001408 -0.000003091 46 1 -0.000000650 0.000000932 -0.000001451 47 1 0.000000612 -0.000000735 -0.000003579 48 1 -0.000001108 0.000001636 -0.000001982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004233 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000055 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= 2.91D-11 DEPred=-3.42D-11 R=-8.51D-01 Trust test=-8.51D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-4.02889227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190240D-03 Quartic linear search produced a step of -0.76693. Iteration 1 RMS(Cart)= 0.00005026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 -0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53369 R10 2.45205 -0.00000 -0.00000 0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 -0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 0.00000 -0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 -0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 0.00000 2.62264 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 -0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04982 0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 -0.00000 0.00000 -0.00000 2.65198 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 -0.00000 0.00000 2.69958 A1 1.56207 -0.00000 -0.00000 0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 -0.00000 0.00000 1.85976 A3 2.09164 0.00000 -0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 -0.00000 0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 -0.00000 0.00000 1.79065 A9 1.87904 -0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 -0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 0.00000 1.93595 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 -0.00000 0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94106 0.00000 -0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 -0.00000 0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 -0.00000 0.00000 1.88357 A21 1.91743 -0.00000 -0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 0.00000 -0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 -0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 -0.00000 0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 -0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 -0.00000 0.00000 2.10622 A29 2.03462 -0.00000 -0.00000 0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 -0.00000 0.00000 1.92332 A31 1.92853 -0.00000 -0.00000 0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 -0.00000 0.00000 1.92272 A33 1.89845 -0.00000 -0.00000 0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 -0.00000 0.00000 -0.00000 1.89644 A35 1.89371 0.00000 -0.00000 0.00000 -0.00000 1.89371 A36 1.98367 0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 -0.00000 0.00000 -0.00000 2.04592 A41 2.15533 0.00000 0.00000 -0.00000 0.00000 2.15533 A42 2.13214 -0.00000 -0.00000 0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 -0.00000 0.00000 2.05811 A44 2.09291 -0.00000 -0.00000 0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 -0.00000 0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 -0.00000 0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 -0.00000 0.00000 2.20618 A48 2.04855 -0.00000 -0.00000 0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 0.00000 2.06627 A52 2.12226 -0.00000 -0.00000 0.00000 -0.00000 2.12226 A53 2.09466 -0.00000 -0.00000 0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 -0.00000 0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 -0.00000 0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 -0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 -0.00000 0.00000 1.92151 A58 2.10887 -0.00000 -0.00000 0.00000 -0.00000 2.10887 A59 2.25274 0.00000 0.00000 -0.00000 0.00000 2.25274 A60 2.06872 0.00000 0.00000 -0.00000 0.00000 2.06872 A61 2.08502 -0.00000 -0.00000 0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 -0.00000 0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 -0.00000 0.00000 2.12452 A64 2.08286 -0.00000 -0.00000 0.00000 0.00000 2.08286 A65 2.07581 -0.00000 -0.00000 0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 -0.00000 0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 -0.00000 0.00000 2.12246 A68 2.15721 0.00000 -0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 0.00000 2.09971 A71 2.07533 -0.00000 -0.00000 0.00000 -0.00000 2.07533 A72 2.10859 0.00000 0.00000 -0.00000 0.00000 2.10859 A73 2.07375 -0.00000 -0.00000 0.00000 -0.00000 2.07375 A74 2.10084 -0.00000 -0.00000 0.00000 -0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 0.00000 2.08933 A76 2.10125 0.00000 -0.00000 0.00000 -0.00000 2.10125 A77 2.09259 -0.00000 -0.00000 0.00000 -0.00000 2.09259 A78 2.08873 -0.00000 -0.00000 0.00000 0.00000 2.08873 A79 2.10232 0.00000 0.00000 -0.00000 0.00000 2.10232 A80 2.09214 -0.00000 -0.00000 0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 -0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 -0.00000 0.00000 0.00000 2.09323 A83 2.09413 0.00000 0.00000 -0.00000 0.00000 2.09413 A84 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 A85 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D1 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12621 0.00000 0.00000 0.00000 0.00001 3.12622 D5 -2.85312 -0.00000 -0.00000 0.00000 -0.00000 -2.85312 D6 -0.76855 -0.00000 -0.00000 0.00000 -0.00000 -0.76855 D7 1.34125 0.00000 -0.00000 0.00000 -0.00000 1.34125 D8 3.00617 -0.00000 -0.00001 -0.00000 -0.00001 3.00616 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01163 -0.00000 -0.00001 0.00000 -0.00001 -1.01163 D11 1.06833 -0.00000 -0.00001 -0.00000 -0.00001 1.06832 D12 3.13617 -0.00000 -0.00001 -0.00000 -0.00001 3.13616 D13 1.94721 -0.00000 -0.00002 -0.00000 -0.00002 1.94719 D14 -2.25602 -0.00000 -0.00002 -0.00000 -0.00002 -2.25604 D15 -0.18818 -0.00000 -0.00002 -0.00000 -0.00002 -0.18821 D16 -0.02037 -0.00000 -0.00000 -0.00000 -0.00000 -0.02038 D17 3.12989 -0.00000 -0.00000 0.00000 -0.00000 3.12989 D18 -2.99385 0.00000 0.00001 0.00000 0.00001 -2.99384 D19 0.15641 0.00000 0.00001 0.00000 0.00001 0.15642 D20 -0.00437 0.00000 0.00000 -0.00000 0.00000 -0.00437 D21 3.12690 -0.00000 -0.00000 0.00000 -0.00000 3.12690 D22 0.00092 -0.00000 -0.00000 0.00000 0.00000 0.00092 D23 -3.12778 -0.00000 -0.00001 0.00000 -0.00000 -3.12778 D24 -0.00200 0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D25 3.13252 -0.00000 -0.00000 0.00000 -0.00000 3.13252 D26 0.01768 0.00000 0.00000 0.00000 0.00000 0.01768 D27 -3.13304 0.00000 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0.00000 0.00000 0.00000 -0.88608 D46 -2.96718 -0.00000 0.00000 0.00000 0.00000 -2.96718 D47 1.20573 -0.00000 0.00000 0.00000 0.00000 1.20574 D48 -3.05714 -0.00000 -0.00000 0.00000 -0.00000 -3.05714 D49 0.07309 -0.00000 -0.00000 0.00000 0.00000 0.07309 D50 1.15562 -0.00000 -0.00000 0.00000 0.00000 1.15562 D51 -1.99734 -0.00000 0.00000 0.00000 0.00000 -1.99733 D52 -0.95590 0.00000 -0.00000 0.00000 -0.00000 -0.95590 D53 2.17433 0.00000 -0.00000 0.00000 0.00000 2.17433 D54 1.11578 -0.00000 -0.00001 -0.00000 -0.00001 1.11577 D55 -0.98278 -0.00000 -0.00001 -0.00000 -0.00001 -0.98279 D56 -3.07506 -0.00000 -0.00001 -0.00000 -0.00001 -3.07506 D57 -1.05358 0.00000 -0.00000 -0.00000 -0.00001 -1.05359 D58 3.13104 0.00000 -0.00000 -0.00000 -0.00001 3.13104 D59 1.03877 0.00000 -0.00000 -0.00000 -0.00001 1.03876 D60 -3.12177 -0.00000 -0.00001 -0.00000 -0.00001 -3.12178 D61 1.06285 -0.00000 -0.00001 -0.00000 -0.00001 1.06285 D62 -1.02942 -0.00000 -0.00001 -0.00000 -0.00001 -1.02943 D63 1.87916 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-0.00047 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00274 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.857355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761840 -1.632892 2.627162 2 9 0 -3.562650 -1.018321 1.751361 3 9 0 -6.953605 -0.906264 -1.480916 4 8 0 -0.769907 0.275736 -1.203472 5 7 0 -2.138960 1.986192 0.764104 6 7 0 1.556370 -1.068363 0.257615 7 7 0 -1.855399 2.696730 -0.349219 8 7 0 -3.726590 3.486138 0.631574 9 7 0 8.613737 0.927711 -1.745981 10 6 0 -1.497856 -0.216098 -0.101691 11 6 0 -0.873055 -1.582466 0.305144 12 6 0 -1.381981 0.793748 1.068198 13 6 0 -2.971751 -0.418642 -0.466331 14 6 0 -0.802263 -2.536167 -0.888784 15 6 0 0.489352 -1.405860 0.914313 16 6 0 -3.934343 -0.803538 0.467690 17 6 0 -3.417773 -0.208095 -1.772176 18 6 0 2.655962 -0.964141 1.077935 19 6 0 -5.274486 -0.974063 0.158743 20 6 0 -4.752321 -0.368030 -2.134233 21 6 0 -3.261114 2.458869 1.325358 22 6 0 2.411912 -1.233563 2.402324 23 6 0 -5.660332 -0.748623 -1.156091 24 6 0 3.943108 -0.572115 0.491566 25 6 0 -2.836289 3.584668 -0.383281 26 6 0 5.139615 -0.644993 1.221767 27 6 0 3.982994 -0.109350 -0.832973 28 6 0 6.342534 -0.258793 0.652490 29 6 0 5.180528 0.278009 -1.414102 30 6 0 6.367948 0.206245 -0.671343 31 6 0 7.605685 0.603702 -1.263630 32 1 0 -1.531014 -2.008841 1.069241 33 1 0 -0.331493 1.063793 1.198760 34 1 0 -1.765606 0.383487 2.000929 35 1 0 -0.133807 -2.135168 -1.652090 36 1 0 -1.794014 -2.674800 -1.327286 37 1 0 -0.424437 -3.511184 -0.570306 38 1 0 -0.985483 1.225379 -1.277929 39 1 0 -2.686365 0.083348 -2.517768 40 1 0 -5.988714 -1.269680 0.918503 41 1 0 -5.088757 -0.202634 -3.151989 42 1 0 -3.687230 2.035987 2.224055 43 1 0 3.095210 -1.209204 3.239883 44 1 0 -2.900750 4.328110 -1.165691 45 1 0 5.137238 -1.017342 2.241174 46 1 0 3.057552 -0.056061 -1.396290 47 1 0 7.264156 -0.319504 1.222269 48 1 0 5.204197 0.637761 -2.437809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454878 0.000000 3 F 8.771111 4.686017 0.000000 4 O 4.545642 4.266736 6.301764 0.000000 5 N 4.998339 3.468237 6.048738 2.944710 0.000000 6 N 2.562172 5.332743 8.687258 3.058258 4.821026 7 N 5.869788 4.596602 6.344605 2.787338 1.350837 8 N 7.094565 4.644454 5.845463 4.734559 2.188144 9 N 9.345232 12.817287 15.677241 9.421898 11.092403 10 C 3.815779 2.888034 5.669550 1.409160 2.451672 11 C 2.840281 3.105435 6.373409 2.395721 3.814247 12 C 3.593733 2.916440 6.358539 2.409036 1.444788 13 C 4.998380 2.372116 4.137913 2.423563 2.826789 14 C 3.952746 4.110226 6.391104 2.829643 4.997052 15 C 1.749184 4.155666 7.834816 2.983038 4.293787 16 C 5.235005 1.353551 3.594936 3.737816 3.330744 17 C 6.233249 3.618393 3.615851 2.751130 3.589286 18 C 2.536737 6.255204 9.944590 4.298685 5.638637 19 C 6.554722 2.338541 2.347876 4.869175 4.354434 20 C 7.394372 4.115342 2.358425 4.140094 4.557672 21 C 5.883992 3.516141 5.730077 4.167392 1.340768 22 C 1.712529 6.013774 10.143944 5.040210 5.810424 23 C 7.505946 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623817 11.078841 5.079815 6.603845 25 C 7.016569 5.125603 6.190765 3.986437 2.087555 26 C 4.702764 8.726354 12.394303 6.453834 7.753079 27 C 4.966845 8.027562 10.984721 4.782847 6.664853 28 C 6.077139 9.994852 13.481764 7.370016 8.774289 29 C 6.285552 9.388493 12.191971 5.954162 7.825431 30 C 6.759512 10.294942 13.392418 7.157999 8.808870 31 C 8.184060 11.681303 14.638994 8.382226 10.048934 32 H 2.797434 2.360924 6.092904 3.311163 4.052529 33 H 3.241577 3.883419 7.410409 2.565922 2.075254 34 H 3.293317 2.292753 6.379816 3.357263 2.058590 35 H 4.400734 4.958608 6.931750 2.533445 5.181142 36 H 4.822407 3.917916 5.456437 3.125666 5.120326 37 H 3.893461 4.631727 7.088361 3.854999 5.911124 38 H 5.145151 4.566462 6.340631 0.976646 2.465612 39 H 6.426967 4.495221 4.501525 2.331781 3.832903 40 H 6.972906 2.577328 2.611570 5.841835 5.044319 41 H 8.347078 5.199730 2.601007 4.762145 5.369176 42 H 5.780777 3.093179 5.749162 4.832928 2.128633 43 H 2.449399 6.824898 11.106593 6.073514 6.613363 44 H 7.958257 6.126306 6.627494 4.578608 3.128740 45 H 4.435313 8.713666 12.651276 6.959310 8.009120 46 H 4.893349 7.393290 10.047551 3.846649 5.986805 47 H 6.780769 10.862228 14.484344 8.413364 9.692509 48 H 7.109454 9.856438 12.292755 6.111020 8.123575 6 7 8 9 10 6 N 0.000000 7 N 5.117064 0.000000 8 N 6.985198 2.255322 0.000000 9 N 7.602970 10.709024 12.825054 0.000000 10 C 3.191199 2.945110 4.383091 10.308070 0.000000 11 C 2.483680 4.438999 5.825802 10.025335 1.556552 12 C 3.571891 2.419615 3.596776 10.385179 1.549792 13 C 4.631426 3.311420 4.125832 11.733444 1.531781 14 C 3.005300 5.365020 6.865227 10.069474 2.546779 15 C 1.297568 4.891383 6.464191 8.861623 2.529189 16 C 5.501108 4.152256 4.297830 12.858922 2.570165 17 C 5.440792 3.592190 4.418228 12.085032 2.544930 18 C 1.375824 5.982569 7.793664 6.859205 4.382384 19 C 6.832222 5.042113 4.744781 14.146642 3.860735 20 C 6.783140 4.579431 4.853496 13.434329 3.840033 21 C 6.065442 2.199277 1.324117 12.360812 3.507277 22 C 2.314955 6.420914 7.943069 7.768022 4.753064 23 C 7.360814 5.196057 4.986813 14.384266 4.326840 24 C 2.448983 6.709319 8.678324 5.391741 5.484779 25 C 6.430933 1.323533 1.353615 11.832983 4.039371 26 C 3.734766 7.909825 9.799192 4.832231 6.781704 27 C 2.828002 6.495763 8.631925 4.832480 5.530451 28 C 4.870185 8.771810 10.743008 3.509818 7.876695 29 C 4.212111 7.515881 9.685744 3.509869 6.824030 30 C 5.063484 8.598239 10.693689 2.592090 7.897705 31 C 6.457879 9.732884 11.845704 1.163535 9.213937 32 H 3.327938 4.925409 5.933541 10.929995 2.141520 33 H 2.999311 2.717538 4.209055 9.418448 2.165570 34 H 4.022752 3.298842 3.917530 11.048361 2.202772 35 H 2.764370 5.292314 7.051404 9.268742 2.819077 36 H 4.039507 5.460194 6.747528 11.021555 2.763152 37 H 3.252142 6.374538 7.830151 10.137781 3.497059 38 H 3.752354 1.945284 4.033721 9.615233 1.929745 39 H 5.199037 3.496123 4.751779 11.357857 2.709179 40 H 7.576648 5.867182 5.274215 15.005319 4.724260 41 H 7.518816 5.168794 5.456912 13.820741 4.711589 42 H 6.403062 3.227062 2.154179 12.973174 3.908240 43 H 3.358837 7.255791 8.682539 7.738177 5.766163 44 H 7.142383 2.102566 2.149672 12.020103 4.873401 45 H 4.093864 8.330753 10.071723 5.636194 7.082053 46 H 2.452286 5.728116 7.917323 5.653431 4.738496 47 H 5.836966 9.733115 11.645958 3.491050 8.862077 48 H 4.845907 7.644571 9.863738 3.491083 7.148709 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905661 3.060891 0.000000 15 C 1.502808 2.892031 3.854868 2.489382 0.000000 16 C 3.163010 3.070258 1.395394 3.827786 4.486796 17 C 3.560863 3.635363 1.395886 3.611259 4.890552 18 C 3.665174 4.404004 5.861184 4.277684 2.217225 19 C 4.445692 4.370796 2.449857 4.851624 5.829165 20 C 4.740688 4.792128 2.440265 4.674925 6.151899 21 C 4.803754 2.523866 3.402051 5.991557 5.401027 22 C 3.912916 4.503721 6.154438 4.781118 2.437232 23 C 5.074299 5.062673 2.795197 5.183396 6.522051 24 C 4.924530 5.527627 6.982578 5.318028 3.578027 25 C 5.570233 3.465695 4.006463 6.469731 6.135880 26 C 6.153963 6.680178 8.288254 6.583076 4.722117 27 C 5.200634 5.763072 6.971267 5.365747 4.115760 28 C 7.344215 7.806971 9.382601 7.655723 5.970264 29 C 6.562244 7.035221 8.236701 6.632446 5.501279 30 C 7.522309 7.964456 9.362824 7.679846 6.298498 31 C 8.895472 9.287178 10.656595 8.982922 7.708695 32 H 1.094783 2.806549 2.638642 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187980 2.617993 34 H 2.745416 1.088793 2.861043 4.219342 3.076903 35 H 2.163962 4.187655 3.522273 1.090995 2.739825 36 H 2.169374 4.235438 2.686737 1.093193 3.442199 37 H 2.165092 4.704682 4.007921 1.093087 2.733403 38 H 3.225330 2.418228 2.703101 3.786058 3.728872 39 H 3.745912 3.881397 2.131158 3.614594 4.907352 40 H 5.161783 5.049964 3.426966 5.636448 6.479499 41 H 5.623864 5.704642 3.426534 5.379731 7.006987 42 H 4.969406 2.862400 3.711508 6.238380 5.568265 43 H 4.949662 5.364072 7.153253 5.830697 3.498206 44 H 6.419487 4.448442 4.798521 7.183218 6.978369 45 H 6.339653 6.867033 8.569990 6.883396 4.849160 46 H 4.546918 5.148333 6.111365 4.615914 3.708975 47 H 8.285554 8.718873 10.374728 8.627703 6.868258 48 H 7.027532 7.462852 8.476369 6.967845 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620447 6.751667 0.000000 19 C 1.385825 2.786133 7.983547 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439786 4.090471 6.840322 4.147249 4.709971 22 C 6.648510 7.243153 1.373373 8.011349 8.523834 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880886 7.709709 1.467739 9.232355 9.085536 25 C 4.602850 4.080712 7.279536 5.198137 4.728725 26 C 9.106617 9.076534 2.508201 10.473386 10.449395 27 C 8.053437 7.460778 2.478558 9.350517 8.835492 28 C 10.292963 10.057096 3.777477 11.649487 11.439999 29 C 9.369726 8.619473 3.758539 10.646542 9.979853 30 C 10.414137 9.856158 4.267155 11.731514 11.230771 31 C 11.753724 11.065002 5.695684 13.054168 12.426686 32 H 2.755106 3.856967 4.315350 3.989155 4.830251 33 H 4.123338 4.468701 3.612756 5.446804 5.718626 34 H 2.909170 4.161244 4.713627 4.189133 5.156047 35 H 4.550910 3.809523 4.075188 5.572599 4.968492 36 H 3.362226 2.986496 5.339825 4.149033 3.837178 37 H 4.552826 4.616812 4.323539 5.521909 5.572779 38 H 3.982394 2.866211 4.858417 5.029624 4.178670 39 H 3.355141 1.084345 6.524322 3.870426 2.149189 40 H 2.154289 3.869942 8.651543 1.083857 3.414797 41 H 3.846536 2.167049 8.857360 3.404489 1.084607 42 H 3.347953 4.591119 7.109883 3.980615 5.090029 43 H 7.567314 8.279004 2.219688 8.921913 9.548427 44 H 5.483617 4.605681 7.994926 5.958337 5.140051 45 H 9.245785 9.484202 2.740927 10.618022 10.833706 46 H 7.274596 6.488008 2.666022 8.525475 7.850860 47 H 11.234324 11.094265 4.655302 12.600677 12.476545 48 H 9.697019 8.688896 4.628180 10.915258 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853987 0.000000 23 C 4.711882 8.835078 0.000000 24 C 7.860210 2.536350 9.745357 0.000000 25 C 2.089819 7.649743 5.229710 8.000277 0.000000 26 C 8.956391 3.029932 11.059105 1.403614 9.169584 27 C 7.983185 3.768196 9.669892 1.403619 7.768566 28 C 10.003424 4.411562 12.148238 2.425141 10.004790 29 C 9.139043 4.951281 10.892419 2.426003 8.733038 30 C 10.088605 5.212551 12.075854 2.799651 9.808909 31 C 11.323949 6.617404 13.335200 4.228206 10.894769 32 H 4.797840 4.233773 4.857110 5.688928 5.924602 33 H 3.247298 3.775273 6.101368 4.631256 3.889944 34 H 2.645780 4.497513 5.139780 5.981703 4.132600 35 H 6.304793 4.871534 5.719353 4.864117 6.452117 36 H 5.961833 5.803186 4.322948 6.375270 6.415483 37 H 6.876177 4.697762 5.948906 5.370396 7.496875 38 H 3.671116 5.579690 5.075997 5.536525 3.129237 39 H 4.554454 7.206524 3.375028 7.309969 4.103384 40 H 4.637608 8.530742 2.164087 9.965439 5.932716 41 H 5.520010 9.390061 2.146722 9.746107 5.204135 42 H 1.080769 6.922519 4.803392 8.247774 3.149717 43 H 7.584393 1.081201 9.807968 2.945855 8.443412 44 H 3.135163 8.478639 5.778287 8.578876 1.081215 45 H 9.135375 2.738635 11.322594 2.164555 9.573056 46 H 7.325148 4.028999 8.748648 2.148144 7.001319 47 H 10.886289 5.076642 13.148502 3.409853 10.947116 48 H 9.441364 5.892843 11.027368 3.411068 8.806519 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810333 6.134392 8.076454 7.512754 8.386288 33 H 5.731797 4.911110 6.825707 6.150356 7.008222 34 H 7.024738 6.428086 8.244558 7.740952 8.563127 35 H 6.187783 4.660787 7.125648 5.841423 6.979748 36 H 7.661135 6.340323 8.715504 7.574355 8.680339 37 H 6.510396 5.573770 7.606916 6.818036 7.743770 38 H 6.874852 5.163840 7.721989 6.239851 7.448457 39 H 8.704055 6.881571 9.575418 7.946319 9.241481 40 H 11.149974 10.190633 12.375473 11.514702 12.545639 41 H 11.133060 9.363931 12.047889 10.426384 11.729316 42 H 9.279301 8.531133 10.408266 9.744937 10.622517 43 H 2.927578 4.311148 4.259459 5.312243 5.292636 44 H 9.750856 8.196810 10.477775 9.042792 10.155930 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323091 3.301016 0.000000 34 H 9.926073 2.578044 1.778475 0.000000 35 H 8.219005 3.061664 4.289496 4.727678 0.000000 36 H 9.955248 2.501202 4.743095 4.520060 1.775665 37 H 9.049632 2.483881 4.905981 4.855765 1.774301 38 H 8.613643 4.033236 2.566670 3.473944 3.486922 39 H 10.381230 4.310304 4.507690 4.621310 3.490955 40 H 13.895285 4.521081 6.125993 4.662537 6.452670 41 H 12.859430 5.808502 6.569963 6.159500 5.525931 42 H 11.905684 4.726891 3.641066 2.544244 6.711918 43 H 6.626661 5.172336 4.590751 5.263003 5.934253 44 H 11.147466 6.857700 4.779903 5.184215 7.047448 45 H 4.583085 6.842666 5.943465 7.047645 6.647627 46 H 4.597651 5.563015 4.412934 5.915840 3.817445 47 H 2.673696 8.957248 7.720618 9.090495 8.141770 48 H 2.673387 8.041578 6.637018 8.267116 6.066364 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983410 4.821881 0.000000 39 H 3.133834 4.672215 2.394669 0.000000 40 H 4.961193 6.180783 6.006826 4.954205 0.000000 41 H 4.505161 6.274350 4.731615 2.501101 4.303187 42 H 6.195789 7.016080 4.496711 5.224884 4.234233 43 H 6.849198 5.674908 6.556666 8.261226 9.376041 44 H 7.091666 8.242642 3.647984 4.460054 6.724183 45 H 7.970152 6.712369 7.409561 9.223222 11.207138 46 H 5.513641 4.974372 4.242904 5.854036 9.416266 47 H 9.700417 8.515551 8.757522 10.637812 13.290360 48 H 7.821846 7.237599 6.324773 7.910420 11.839950 41 42 43 44 45 41 H 0.000000 42 H 5.989788 0.000000 43 H 10.432954 7.587138 0.000000 44 H 5.409288 4.166864 9.274830 0.000000 45 H 11.589691 9.337791 2.281251 10.236691 0.000000 46 H 8.334645 7.935720 4.777579 7.401048 4.298872 47 H 13.105047 11.246544 4.716189 11.429260 2.459456 48 H 10.351870 10.136345 6.332085 8.995951 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1767583092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1224994040 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-108094.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2771. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001265 -0.000001808 -0.000001420 2 9 0.000000857 -0.000001214 0.000001040 3 9 -0.000000656 0.000000887 0.000002699 4 8 -0.000000569 0.000000737 0.000000530 5 7 0.000000251 -0.000000642 0.000002283 6 7 0.000000196 -0.000000114 -0.000001415 7 7 -0.000000162 0.000000216 0.000002620 8 7 0.000000309 -0.000000476 0.000004058 9 7 -0.000000819 0.000001219 -0.000003397 10 6 0.000000013 0.000000012 0.000000582 11 6 0.000000161 -0.000000161 -0.000000628 12 6 0.000000581 -0.000000721 0.000001197 13 6 -0.000000197 0.000000277 0.000001150 14 6 -0.000000364 0.000000523 -0.000001269 15 6 0.000000427 -0.000000631 -0.000001068 16 6 0.000000198 -0.000000361 0.000001346 17 6 -0.000000848 0.000001103 0.000001467 18 6 0.000000538 -0.000000756 -0.000001880 19 6 0.000000085 -0.000000173 0.000001828 20 6 -0.000000986 0.000001333 0.000002036 21 6 0.000000630 -0.000000852 0.000003247 22 6 0.000001133 -0.000001479 -0.000001890 23 6 -0.000000518 0.000000688 0.000002193 24 6 0.000000265 -0.000000265 -0.000002189 25 6 -0.000000253 0.000000204 0.000003739 26 6 0.000000548 -0.000000815 -0.000002847 27 6 -0.000000396 0.000000618 -0.000001829 28 6 0.000000291 -0.000000389 -0.000003027 29 6 -0.000000712 0.000000962 -0.000002244 30 6 -0.000000312 0.000000501 -0.000002833 31 6 -0.000000529 0.000000926 -0.000003155 32 1 0.000000502 -0.000000713 -0.000000564 33 1 0.000000563 -0.000000807 0.000000918 34 1 0.000000905 -0.000001355 0.000001079 35 1 -0.000000739 0.000001060 -0.000001293 36 1 -0.000000577 0.000000848 -0.000000893 37 1 -0.000000227 0.000000345 -0.000002075 38 1 -0.000000609 0.000000835 0.000001310 39 1 -0.000001153 0.000001619 0.000001346 40 1 0.000000458 -0.000000681 0.000001994 41 1 -0.000001461 0.000002003 0.000002271 42 1 0.000001032 -0.000001517 0.000003078 43 1 0.000001528 -0.000002101 -0.000002224 44 1 -0.000000574 0.000000718 0.000004222 45 1 0.000001082 -0.000001445 -0.000003057 46 1 -0.000000633 0.000000931 -0.000001449 47 1 0.000000604 -0.000000743 -0.000003583 48 1 -0.000001127 0.000001652 -0.000002000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004222 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000020 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -2.91D-11 DEPred=-1.86D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.40696683D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 -0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 -0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -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 0.000224 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.288041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632932 2.627156 2 9 0 -3.562640 -1.018305 1.751372 3 9 0 -6.953620 -0.906247 -1.480879 4 8 0 -0.769910 0.275702 -1.203497 5 7 0 -2.138931 1.986190 0.764072 6 7 0 1.556362 -1.068371 0.257615 7 7 0 -1.855376 2.696712 -0.349263 8 7 0 -3.726537 3.486164 0.631551 9 7 0 8.613716 0.927782 -1.745951 10 6 0 -1.497854 -0.216115 -0.101704 11 6 0 -0.873061 -1.582483 0.305141 12 6 0 -1.381962 0.793742 1.068174 13 6 0 -2.971753 -0.418651 -0.466331 14 6 0 -0.802274 -2.536195 -0.888778 15 6 0 0.489347 -1.405881 0.914311 16 6 0 -3.934341 -0.803530 0.467702 17 6 0 -3.417785 -0.208112 -1.772174 18 6 0 2.655955 -0.964155 1.077936 19 6 0 -5.274488 -0.974045 0.158767 20 6 0 -4.752337 -0.368039 -2.134219 21 6 0 -3.261067 2.458894 1.325340 22 6 0 2.411908 -1.233593 2.402321 23 6 0 -5.660343 -0.748614 -1.156065 24 6 0 3.943098 -0.572114 0.491571 25 6 0 -2.836251 3.584666 -0.383318 26 6 0 5.139611 -0.645031 1.221759 27 6 0 3.982975 -0.109293 -0.832949 28 6 0 6.342527 -0.258813 0.652489 29 6 0 5.180507 0.278084 -1.414071 30 6 0 6.367932 0.206282 -0.671325 31 6 0 7.605666 0.603758 -1.263605 32 1 0 -1.531023 -2.008848 1.069242 33 1 0 -0.331471 1.063778 1.198727 34 1 0 -1.765587 0.383493 2.000910 35 1 0 -0.133810 -2.135209 -1.652084 36 1 0 -1.794024 -2.674821 -1.327283 37 1 0 -0.424459 -3.511214 -0.570290 38 1 0 -0.985479 1.225346 -1.277961 39 1 0 -2.686380 0.083318 -2.517774 40 1 0 -5.988713 -1.269650 0.918535 41 1 0 -5.088779 -0.202649 -3.151974 42 1 0 -3.687176 2.036030 2.224049 43 1 0 3.095207 -1.209237 3.239880 44 1 0 -2.900712 4.328100 -1.165736 45 1 0 5.137240 -1.017427 2.241149 46 1 0 3.057529 -0.055975 -1.396256 47 1 0 7.264153 -0.319554 1.222257 48 1 0 5.204169 0.637879 -2.437763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454870 0.000000 3 F 8.771106 4.686017 0.000000 4 O 4.545661 4.266737 6.301763 0.000000 5 N 4.998358 3.468241 6.048738 2.944710 0.000000 6 N 2.562172 5.332729 8.687258 3.058255 4.820999 7 N 5.869811 4.596603 6.344601 2.787335 1.350837 8 N 7.094581 4.644469 5.845485 4.734565 2.188144 9 N 9.345231 12.817261 15.677241 9.421884 11.092334 10 C 3.815790 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373411 2.395722 3.814246 12 C 3.593751 2.916441 6.358538 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826790 14 C 3.952736 4.110231 6.391117 2.829640 4.997052 15 C 1.749183 4.155656 7.834815 2.983045 4.293781 16 C 5.235001 1.353550 3.594936 3.737816 3.330746 17 C 6.233254 3.618393 3.615851 2.751129 3.589286 18 C 2.536736 6.255187 9.944588 4.298689 5.638615 19 C 6.554716 2.338541 2.347876 4.869174 4.354435 20 C 7.394374 4.115342 2.358425 4.140093 4.557672 21 C 5.884006 3.516157 5.730094 4.167398 1.340768 22 C 1.712529 6.013759 10.143940 5.040224 5.810421 23 C 7.505943 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623798 11.078840 5.079812 6.603807 25 C 7.016589 5.125611 6.190773 3.986440 2.087555 26 C 4.702764 8.726339 12.394302 6.453840 7.753062 27 C 4.966844 8.027535 10.984720 4.782828 6.664778 28 C 6.077139 9.994834 13.481764 7.370017 8.774259 29 C 6.285550 9.388464 12.191971 5.954142 7.825350 30 C 6.759511 10.294917 13.392418 7.157989 8.808811 31 C 8.184058 11.681277 14.638994 8.382214 10.048870 32 H 2.797430 2.360920 6.092898 3.311163 4.052531 33 H 3.241601 3.883418 7.410408 2.565925 2.075255 34 H 3.293330 2.292751 6.379810 3.357263 2.058590 35 H 4.400723 4.958615 6.931773 2.533446 5.181144 36 H 4.822401 3.917929 5.456454 3.125655 5.120327 37 H 3.893444 4.631726 7.088369 3.854999 5.911124 38 H 5.145173 4.566463 6.340629 0.976647 2.465610 39 H 6.426976 4.495221 4.501526 2.331779 3.832902 40 H 6.972896 2.577328 2.611570 5.841835 5.044320 41 H 8.347081 5.199730 2.601008 4.762144 5.369175 42 H 5.780787 3.093201 5.749186 4.832936 2.128633 43 H 2.449400 6.824883 11.106588 6.073530 6.613364 44 H 7.958279 6.126313 6.627501 4.578610 3.128740 45 H 4.435312 8.713655 12.651275 6.959323 8.009128 46 H 4.893347 7.393259 10.047549 3.846616 5.986707 47 H 6.780768 10.862213 14.484345 8.413369 9.692491 48 H 7.109452 9.856406 12.292754 6.110991 8.123474 6 7 8 9 10 6 N 0.000000 7 N 5.117040 0.000000 8 N 6.985173 2.255322 0.000000 9 N 7.602970 10.708956 12.824963 0.000000 10 C 3.191189 2.945109 4.383099 10.308050 0.000000 11 C 2.483681 4.438997 5.825809 10.025336 1.556551 12 C 3.571865 2.419616 3.596777 10.385127 1.549792 13 C 4.631421 3.311418 4.125848 11.733431 1.531781 14 C 3.005310 5.365017 6.865240 10.069496 2.546780 15 C 1.297569 4.891380 6.464188 8.861623 2.529189 16 C 5.501100 4.152255 4.297848 12.858905 2.570165 17 C 5.440793 3.592186 4.418246 12.085030 2.544930 18 C 1.375824 5.982553 7.793638 6.859204 4.382379 19 C 6.832217 5.042111 4.744802 14.146630 3.860735 20 C 6.783142 4.579427 4.853517 13.434332 3.840034 21 C 6.065415 2.199277 1.324118 12.360729 3.507285 22 C 2.314956 6.420920 7.943062 7.768020 4.753067 23 C 7.360813 5.196054 4.986835 14.384263 4.326840 24 C 2.448983 6.709286 8.678279 5.391740 5.484767 25 C 6.430910 1.323533 1.353615 11.832901 4.039375 26 C 3.734764 7.909816 9.799168 4.832231 6.781700 27 C 2.828005 6.495687 8.631839 4.832480 5.530426 28 C 4.870183 8.771787 10.742967 3.509818 7.876687 29 C 4.212114 7.515798 9.685648 3.509869 6.824005 30 C 5.063484 8.598183 10.693615 2.592090 7.897688 31 C 6.457880 9.732820 11.845620 1.163535 9.213918 32 H 3.327939 4.925408 5.933549 10.929997 2.141520 33 H 2.999277 2.717541 4.209052 9.418386 2.165571 34 H 4.022727 3.298841 3.917529 11.048310 2.202771 35 H 2.764376 5.292314 7.051419 9.268761 2.819081 36 H 4.039514 5.460188 6.747545 11.021574 2.763150 37 H 3.252163 6.374536 7.830161 10.137824 3.497059 38 H 3.752344 1.945281 4.033724 9.615202 1.929745 39 H 5.199042 3.496117 4.751793 11.357861 2.709178 40 H 7.576641 5.867181 5.274235 15.005303 4.724261 41 H 7.518822 5.168789 5.456932 13.820751 4.711589 42 H 6.403035 3.227062 2.154179 12.973090 3.908250 43 H 3.358837 7.255801 8.682532 7.738173 5.766167 44 H 7.142362 2.102566 2.149672 12.020019 4.873403 45 H 4.093859 8.330770 10.071726 5.636195 7.082057 46 H 2.452292 5.728011 7.917216 5.653431 4.738462 47 H 5.836963 9.733105 11.645930 3.491050 8.862073 48 H 4.845911 7.644462 9.863617 3.491082 7.148678 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905660 3.060898 0.000000 15 C 1.502808 2.892025 3.854868 2.489382 0.000000 16 C 3.163009 3.070257 1.395394 3.827794 4.486792 17 C 3.560864 3.635362 1.395886 3.611268 4.890555 18 C 3.665174 4.403984 5.861180 4.277689 2.217225 19 C 4.445692 4.370795 2.449857 4.851635 5.829161 20 C 4.740689 4.792127 2.440265 4.674935 6.151902 21 C 4.803760 2.523867 3.402065 5.991569 5.401021 22 C 3.912916 4.503719 6.154437 4.781116 2.437232 23 C 5.074300 5.062671 2.795197 5.183408 6.522050 24 C 4.924530 5.527595 6.982571 5.318039 3.578027 25 C 5.570236 3.465695 4.006470 6.469737 6.135878 26 C 6.153961 6.680162 8.288252 6.583074 4.722115 27 C 5.200638 5.763011 6.971252 5.365779 4.115762 28 C 7.344213 7.806946 9.382597 7.655727 5.970263 29 C 6.562247 7.035158 8.236686 6.632478 5.501280 30 C 7.522310 7.964410 9.362814 7.679864 6.298498 31 C 8.895473 9.287128 10.656583 8.982943 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187975 2.617985 34 H 2.745413 1.088793 2.861040 4.219342 3.076894 35 H 2.163962 4.187653 3.522287 1.090995 2.739822 36 H 2.169374 4.235438 2.686743 1.093193 3.442199 37 H 2.165093 4.704680 4.007924 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728876 39 H 3.745914 3.881395 2.131157 3.614600 4.907357 40 H 5.161783 5.049963 3.426966 5.636459 6.479493 41 H 5.623866 5.704641 3.426534 5.379741 7.006991 42 H 4.969415 2.862401 3.711527 6.238397 5.568259 43 H 4.949662 5.364073 7.153253 5.830694 3.498206 44 H 6.419489 4.448443 4.798527 7.183223 6.978368 45 H 6.339648 6.867037 8.569991 6.883380 4.849155 46 H 4.546924 5.148254 6.111345 4.615962 3.708979 47 H 8.285551 8.718858 10.374726 8.627701 6.868256 48 H 7.027537 7.462776 8.476350 6.967888 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620437 6.751669 0.000000 19 C 1.385825 2.786133 7.983539 0.000000 20 C 2.762021 1.392007 8.096671 2.428512 0.000000 21 C 3.439803 4.090486 6.840294 4.147268 4.709987 22 C 6.648502 7.243158 1.373373 8.011341 8.523836 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880874 7.709711 1.467739 9.232346 9.085539 25 C 4.602858 4.080719 7.279517 5.198145 4.728733 26 C 9.106609 9.076539 2.508201 10.473379 10.449399 27 C 8.053419 7.460774 2.478558 9.350504 8.835493 28 C 10.292953 10.057099 3.777476 11.649479 11.440003 29 C 9.369707 8.619469 3.758539 10.646529 9.979853 30 C 10.414122 9.856157 4.267154 11.731503 11.230774 31 C 11.753708 11.065001 5.695683 13.054156 12.426689 32 H 2.755101 3.856963 4.315350 3.989149 4.830246 33 H 4.123337 4.468701 3.612730 5.446803 5.718626 34 H 2.909166 4.161240 4.713605 4.189128 5.156042 35 H 4.550923 3.809543 4.075189 5.572617 4.968515 36 H 3.362240 2.986500 5.339828 4.149050 3.837187 37 H 4.552829 4.616817 4.323553 5.521913 5.572786 38 H 3.982394 2.866211 4.858415 5.029624 4.178669 39 H 3.355141 1.084345 6.524329 3.870426 2.149190 40 H 2.154289 3.869942 8.651533 1.083857 3.414797 41 H 3.846536 2.167049 8.857366 3.404489 1.084607 42 H 3.347976 4.591138 7.109852 3.980641 5.090051 43 H 7.567305 8.279009 2.219687 8.921904 9.548429 44 H 5.483624 4.605687 7.994909 5.958345 5.140058 45 H 9.245780 9.484208 2.740926 10.618017 10.833710 46 H 7.274574 6.488000 2.666023 8.525460 7.850859 47 H 11.234316 11.094271 4.655301 12.600671 12.476551 48 H 9.696998 8.688890 4.628180 10.915244 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853977 0.000000 23 C 4.711900 8.835075 0.000000 24 C 7.860164 2.536349 9.745355 0.000000 25 C 2.089819 7.649744 5.229718 8.000240 0.000000 26 C 8.956365 3.029933 11.059104 1.403614 9.169568 27 C 7.983104 3.768193 9.669887 1.403619 7.768484 28 C 10.003384 4.411562 12.148237 2.425141 10.004759 29 C 9.138954 4.951278 10.892415 2.426002 8.732946 30 C 10.088536 5.212549 12.075852 2.799651 9.808843 31 C 11.323872 6.617402 13.335197 4.228206 10.894694 32 H 4.797849 4.233772 4.857104 5.688929 5.924606 33 H 3.247294 3.775272 6.101368 4.631215 3.889945 34 H 2.645779 4.497506 5.139775 5.981670 4.132599 35 H 6.304806 4.871529 5.719375 4.864124 6.452126 36 H 5.961850 5.803184 4.322963 6.375279 6.415488 37 H 6.876187 4.697761 5.948913 5.370421 7.496880 38 H 3.671119 5.579703 5.075996 5.536513 3.129239 39 H 4.554465 7.206534 3.375028 7.309975 4.103390 40 H 4.637626 8.530730 2.164087 9.965427 5.932725 41 H 5.520025 9.390066 2.146722 9.746114 5.204142 42 H 1.080769 6.922502 4.803416 8.247726 3.149716 43 H 7.584383 1.081201 9.807964 2.945853 8.443416 44 H 3.135163 8.478643 5.778294 8.578840 1.081215 45 H 9.135375 2.738638 11.322593 2.164555 9.573069 46 H 7.325047 4.028995 8.748642 2.148144 7.001211 47 H 10.886261 5.076643 13.148502 3.409853 10.947099 48 H 9.441254 5.892839 11.027363 3.411068 8.806399 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134396 8.076453 7.512758 8.386290 33 H 5.731779 4.911033 6.825677 6.150279 7.008166 34 H 7.024720 6.428029 8.244532 7.740893 8.563082 35 H 6.187776 4.660819 7.125648 5.841455 6.979764 36 H 7.661132 6.340348 8.715506 7.574382 8.680354 37 H 6.510401 5.573826 7.606931 6.818093 7.743808 38 H 6.874855 5.163800 7.721984 6.239808 7.448432 39 H 8.704064 6.881572 9.575426 7.946320 9.241485 40 H 11.149963 10.190618 12.375462 11.514686 12.545625 41 H 11.133068 9.363937 12.047898 10.426392 11.729325 42 H 9.279269 8.531053 10.408220 9.744849 10.622446 43 H 2.927581 4.311142 4.259459 5.312237 5.292632 44 H 9.750844 8.196728 10.477747 9.042698 10.155864 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323031 3.301018 0.000000 34 H 9.926024 2.578046 1.778475 0.000000 35 H 8.219023 3.061664 4.289489 4.727676 0.000000 36 H 9.955265 2.501204 4.743091 4.520062 1.775665 37 H 9.049674 2.483878 4.905978 4.855763 1.774301 38 H 8.613614 4.033235 2.566674 3.473943 3.486924 39 H 10.381234 4.310300 4.507691 4.621306 3.490973 40 H 13.895270 4.521076 6.125992 4.662533 6.452687 41 H 12.859439 5.808497 6.569964 6.159496 5.525955 42 H 11.905605 4.726903 3.641060 2.544244 6.711934 43 H 6.626657 5.172335 4.590754 5.262998 5.934247 44 H 11.147389 6.857702 4.779904 5.184215 7.047456 45 H 4.583086 6.842661 5.943471 7.047645 6.647606 46 H 4.597651 5.563021 4.412835 5.915769 3.817500 47 H 2.673696 8.957246 7.720600 9.090477 8.141763 48 H 2.673387 8.041584 6.636925 8.267045 6.066410 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983401 4.821881 0.000000 39 H 3.133831 4.672219 2.394667 0.000000 40 H 4.961212 6.180787 6.006825 4.954205 0.000000 41 H 4.505168 6.274358 4.731614 2.501102 4.303187 42 H 6.195813 7.016093 4.496715 5.224899 4.234260 43 H 6.849196 5.674905 6.556681 8.261236 9.376027 44 H 7.091668 8.242646 3.647985 4.460058 6.724191 45 H 7.970136 6.712351 7.409578 9.223232 11.207129 46 H 5.513681 4.974448 4.242840 5.854032 9.416250 47 H 9.700413 8.515555 8.757524 10.637822 13.290350 48 H 7.821883 7.237672 6.324714 7.910418 11.839933 41 42 43 44 45 41 H 0.000000 42 H 5.989808 0.000000 43 H 10.432959 7.587120 0.000000 44 H 5.409295 4.166864 9.274837 0.000000 45 H 11.589698 9.337784 2.281262 10.236708 0.000000 46 H 8.334650 7.935625 4.777572 7.400938 4.298872 47 H 13.105057 11.246510 4.716191 11.429247 2.459457 48 H 10.351878 10.136239 6.332077 8.995826 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1773131442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230542891 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2117 1087. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 954. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1466 488. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001335 -0.000001650 -0.000001238 2 9 0.000000821 -0.000001198 0.000000994 3 9 -0.000000775 0.000000877 0.000002627 4 8 -0.000000505 0.000000816 0.000000698 5 7 0.000000123 -0.000000320 0.000002559 6 7 -0.000000044 -0.000000238 -0.000001432 7 7 -0.000000199 0.000000086 0.000002848 8 7 0.000000180 -0.000000646 0.000004293 9 7 -0.000000929 0.000001189 -0.000003327 10 6 -0.000000278 0.000000120 0.000000444 11 6 0.000000155 -0.000000433 -0.000000640 12 6 0.000000463 -0.000000690 0.000001247 13 6 -0.000000421 0.000000119 0.000001265 14 6 -0.000000416 0.000000665 -0.000001192 15 6 0.000000572 -0.000000581 -0.000001349 16 6 0.000000440 -0.000000256 0.000000980 17 6 -0.000000569 0.000001109 0.000001780 18 6 0.000000546 -0.000000622 -0.000001780 19 6 0.000000193 -0.000000190 0.000001971 20 6 -0.000000897 0.000001394 0.000001862 21 6 0.000000750 -0.000001119 0.000003062 22 6 0.000001056 -0.000001650 -0.000001887 23 6 -0.000000607 0.000000598 0.000002366 24 6 0.000000194 -0.000000288 -0.000002204 25 6 -0.000000047 0.000000416 0.000003352 26 6 0.000000646 -0.000000756 -0.000002721 27 6 -0.000000372 0.000000558 -0.000001961 28 6 0.000000372 -0.000000325 -0.000003207 29 6 -0.000000634 0.000000984 -0.000002256 30 6 -0.000000437 0.000000416 -0.000002675 31 6 -0.000000318 0.000000966 -0.000003278 32 1 0.000000570 -0.000000716 -0.000000600 33 1 0.000000567 -0.000000837 0.000000878 34 1 0.000001013 -0.000001300 0.000001097 35 1 -0.000000733 0.000001061 -0.000001332 36 1 -0.000000559 0.000000845 -0.000000881 37 1 -0.000000215 0.000000353 -0.000002091 38 1 -0.000000571 0.000000764 0.000001239 39 1 -0.000001250 0.000001603 0.000001306 40 1 0.000000434 -0.000000688 0.000001979 41 1 -0.000001491 0.000002009 0.000002241 42 1 0.000001084 -0.000001495 0.000002986 43 1 0.000001525 -0.000002131 -0.000002200 44 1 -0.000000615 0.000000779 0.000004216 45 1 0.000001072 -0.000001403 -0.000003049 46 1 -0.000000673 0.000000914 -0.000001441 47 1 0.000000575 -0.000000716 -0.000003576 48 1 -0.000001132 0.000001609 -0.000001974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004293 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000068 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= 3.18D-12 DEPred=-1.29D-11 R=-2.47D-01 Trust test=-2.47D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-7.44126947D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190241D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 -0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 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-3.14085 D83 3.13572 -0.00000 0.00000 -0.00000 -0.00000 3.13572 D84 -0.00595 -0.00000 0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 -0.00000 0.00000 -0.00001 -0.00001 -3.12643 D87 3.13051 0.00000 0.00000 0.00001 0.00001 3.13052 D88 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D89 -2.96778 -0.00000 0.00000 -0.00005 -0.00005 -2.96783 D90 0.17585 -0.00000 0.00000 -0.00006 -0.00006 0.17579 D91 0.18837 -0.00000 0.00000 -0.00006 -0.00006 0.18831 D92 -2.95118 -0.00000 0.00000 -0.00007 -0.00007 -2.95125 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13173 -0.00000 0.00000 -0.00001 -0.00001 -3.13174 D102 0.02244 -0.00000 0.00000 -0.00001 -0.00001 0.02243 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00001 -0.00001 -3.12119 D105 3.13345 0.00000 0.00000 0.00001 0.00001 3.13346 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000435 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-4.567521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761840 -1.632850 2.627168 2 9 0 -3.562656 -1.018345 1.751349 3 9 0 -6.953592 -0.906283 -1.480950 4 8 0 -0.769904 0.275767 -1.203450 5 7 0 -2.138987 1.986192 0.764132 6 7 0 1.556376 -1.068354 0.257615 7 7 0 -1.855421 2.696747 -0.349180 8 7 0 -3.726635 3.486119 0.631599 9 7 0 8.613759 0.927635 -1.746012 10 6 0 -1.497858 -0.216083 -0.101680 11 6 0 -0.873050 -1.582451 0.305144 12 6 0 -1.382000 0.793752 1.068220 13 6 0 -2.971748 -0.418636 -0.466332 14 6 0 -0.802252 -2.536142 -0.888790 15 6 0 0.489357 -1.405841 0.914314 16 6 0 -3.934343 -0.803552 0.467677 17 6 0 -3.417765 -0.208077 -1.772178 18 6 0 2.655968 -0.964122 1.077936 19 6 0 -5.274483 -0.974086 0.158720 20 6 0 -4.752309 -0.368020 -2.134245 21 6 0 -3.261155 2.458848 1.325376 22 6 0 2.411914 -1.233525 2.402328 23 6 0 -5.660322 -0.748634 -1.156113 24 6 0 3.943117 -0.572112 0.491563 25 6 0 -2.836322 3.584673 -0.383244 26 6 0 5.139618 -0.644956 1.221776 27 6 0 3.983011 -0.109400 -0.832995 28 6 0 6.342540 -0.258776 0.652492 29 6 0 5.180548 0.277939 -1.414130 30 6 0 6.367963 0.206209 -0.671361 31 6 0 7.605704 0.603644 -1.263655 32 1 0 -1.531006 -2.008835 1.069238 33 1 0 -0.331515 1.063805 1.198791 34 1 0 -1.765626 0.383480 2.000945 35 1 0 -0.133799 -2.135133 -1.652094 36 1 0 -1.794002 -2.674779 -1.327292 37 1 0 -0.424418 -3.511159 -0.570321 38 1 0 -0.985487 1.225409 -1.277900 39 1 0 -2.686355 0.083382 -2.517762 40 1 0 -5.988713 -1.269719 0.918472 41 1 0 -5.088739 -0.202614 -3.152002 42 1 0 -3.687276 2.035949 2.224063 43 1 0 3.095209 -1.209159 3.239889 44 1 0 -2.900783 4.328124 -1.165646 45 1 0 5.137236 -1.017263 2.241198 46 1 0 3.057573 -0.056137 -1.396321 47 1 0 7.264158 -0.319460 1.222280 48 1 0 5.204224 0.637649 -2.437853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454879 0.000000 3 F 8.771113 4.686017 0.000000 4 O 4.545623 4.266735 6.301766 0.000000 5 N 4.998316 3.468239 6.048738 2.944710 0.000000 6 N 2.562172 5.332751 8.687257 3.058260 4.821050 7 N 5.869762 4.596605 6.344610 2.787340 1.350837 8 N 7.094544 4.644452 5.845452 4.734556 2.188144 9 N 9.345235 12.817311 15.677243 9.421912 11.092471 10 C 3.815767 2.888032 5.669549 1.409160 2.451672 11 C 2.840281 3.105432 6.373408 2.395720 3.814248 12 C 3.593712 2.916441 6.358540 2.409035 1.444788 13 C 4.998374 2.372116 4.137913 2.423563 2.826789 14 C 3.952757 4.110216 6.391094 2.829645 4.997051 15 C 1.749185 4.155670 7.834816 2.983030 4.293790 16 C 5.235005 1.353551 3.594936 3.737816 3.330745 17 C 6.233243 3.618393 3.615851 2.751131 3.589284 18 C 2.536737 6.255215 9.944591 4.298679 5.638654 19 C 6.554724 2.338541 2.347876 4.869176 4.354435 20 C 7.394369 4.115342 2.358426 4.140096 4.557670 21 C 5.883973 3.516138 5.730067 4.167389 1.340768 22 C 1.712529 6.013781 10.143945 5.040194 5.810418 23 C 7.505946 3.595314 1.342728 4.996782 4.854526 24 C 3.975738 7.623832 11.078842 5.079816 6.603877 25 C 7.016544 5.125605 6.190764 3.986437 2.087555 26 C 4.702765 8.726365 12.394303 6.453828 7.753094 27 C 4.966847 8.027584 10.984723 4.782864 6.664921 28 C 6.077141 9.994866 13.481765 7.370015 8.774317 29 C 6.285554 9.388516 12.191973 5.954181 7.825506 30 C 6.759514 10.294962 13.392419 7.158009 8.808925 31 C 8.184062 11.681325 14.638996 8.382239 10.048998 32 H 2.797437 2.360921 6.092908 3.311163 4.052527 33 H 3.241548 3.883419 7.410409 2.565920 2.075255 34 H 3.293300 2.292756 6.379817 3.357262 2.058590 35 H 4.400744 4.958598 6.931734 2.533447 5.181143 36 H 4.822416 3.917900 5.456424 3.125674 5.120324 37 H 3.893481 4.631718 7.088353 3.855000 5.911124 38 H 5.145129 4.566463 6.340633 0.976646 2.465613 39 H 6.426960 4.495221 4.501525 2.331784 3.832900 40 H 6.972910 2.577328 2.611571 5.841836 5.044321 41 H 8.347075 5.199730 2.601008 4.762147 5.369173 42 H 5.780762 3.093171 5.749146 4.832923 2.128632 43 H 2.449398 6.824906 11.106595 6.073497 6.613354 44 H 7.958232 6.126309 6.627495 4.578610 3.128741 45 H 4.435314 8.713672 12.651277 6.959298 8.009112 46 H 4.893350 7.393315 10.047554 3.846679 5.986894 47 H 6.780770 10.862240 14.484344 8.413359 9.692526 48 H 7.109456 9.856465 12.292757 6.111048 8.123670 6 7 8 9 10 6 N 0.000000 7 N 5.117084 0.000000 8 N 6.985220 2.255322 0.000000 9 N 7.602969 10.709091 12.825139 0.000000 10 C 3.191208 2.945112 4.383087 10.308090 0.000000 11 C 2.483680 4.439001 5.825799 10.025334 1.556552 12 C 3.571914 2.419615 3.596776 10.385231 1.549792 13 C 4.631430 3.311423 4.125824 11.733457 1.531780 14 C 3.005291 5.365023 6.865219 10.069451 2.546779 15 C 1.297568 4.891383 6.464193 8.861623 2.529188 16 C 5.501113 4.152260 4.297824 12.858938 2.570164 17 C 5.440792 3.592192 4.418215 12.085036 2.544929 18 C 1.375824 5.982579 7.793682 6.859206 4.382389 19 C 6.832225 5.042118 4.744774 14.146654 3.860734 20 C 6.783139 4.579434 4.853482 13.434330 3.840033 21 C 6.065465 2.199277 1.324117 12.360891 3.507272 22 C 2.314955 6.420902 7.943067 7.768026 4.753058 23 C 7.360814 5.196062 4.986802 14.384271 4.326840 24 C 2.448982 6.709346 8.678361 5.391742 5.484788 25 C 6.430953 1.323533 1.353615 11.833062 4.039370 26 C 3.734768 7.909833 9.799211 4.832231 6.781708 27 C 2.827999 6.495831 8.632000 4.832481 5.530473 28 C 4.870186 8.771832 10.743043 3.509818 7.876703 29 C 4.212109 7.515957 9.685832 3.509870 6.824053 30 C 5.063484 8.598292 10.693756 2.592091 7.897722 31 C 6.457879 9.732946 11.845782 1.163535 9.213956 32 H 3.327937 4.925410 5.933536 10.929993 2.141520 33 H 2.999341 2.717536 4.209056 9.418510 2.165571 34 H 4.022775 3.298841 3.917530 11.048413 2.202773 35 H 2.764363 5.292318 7.051397 9.268719 2.819077 36 H 4.039501 5.460198 6.747517 11.021533 2.763152 37 H 3.252126 6.374541 7.830144 10.137741 3.497060 38 H 3.752362 1.945287 4.033719 9.615265 1.929746 39 H 5.199037 3.496123 4.751765 11.357858 2.709180 40 H 7.576651 5.867188 5.274210 15.005333 4.724260 41 H 7.518813 5.168796 5.456896 13.820736 4.711589 42 H 6.403085 3.227061 2.154179 12.973254 3.908232 43 H 3.358837 7.255774 8.682533 7.738184 5.766156 44 H 7.142402 2.102567 2.149672 12.020184 4.873401 45 H 4.093869 8.330737 10.071716 5.636194 7.082051 46 H 2.452280 5.728210 7.917419 5.653432 4.738527 47 H 5.836968 9.733125 11.645981 3.491050 8.862082 48 H 4.845904 7.644673 9.863851 3.491084 7.148739 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905662 3.060885 0.000000 15 C 1.502808 2.892036 3.854868 2.489382 0.000000 16 C 3.163008 3.070259 1.395393 3.827776 4.486798 17 C 3.560863 3.635362 1.395886 3.611256 4.890550 18 C 3.665174 4.404021 5.861187 4.277680 2.217226 19 C 4.445690 4.370797 2.449857 4.851613 5.829167 20 C 4.740688 4.792127 2.440265 4.674918 6.151898 21 C 4.803750 2.523865 3.402042 5.991549 5.401030 22 C 3.912916 4.503718 6.154435 4.781122 2.437232 23 C 5.074298 5.062673 2.795197 5.183386 6.522051 24 C 4.924530 5.527656 6.982584 5.318018 3.578027 25 C 5.570233 3.465695 4.006461 6.469730 6.135881 26 C 6.153965 6.680192 8.288257 6.583076 4.722119 27 C 5.200631 5.763127 6.971280 5.365718 4.115758 28 C 7.344216 7.806995 9.382606 7.655717 5.970265 29 C 6.562241 7.035280 8.236715 6.632416 5.501277 30 C 7.522308 7.964500 9.362834 7.679827 6.298498 31 C 8.895471 9.287227 10.656607 8.982900 7.708695 32 H 1.094783 2.806546 2.638646 2.154765 2.114112 33 H 2.845090 1.092472 3.455590 4.187984 2.617997 34 H 2.745418 1.088793 2.861045 4.219343 3.076912 35 H 2.163962 4.187658 3.522265 1.090995 2.739826 36 H 2.169373 4.235437 2.686730 1.093193 3.442198 37 H 2.165092 4.704683 4.007918 1.093087 2.733403 38 H 3.225330 2.418229 2.703102 3.786060 3.728867 39 H 3.745915 3.881396 2.131158 3.614596 4.907350 40 H 5.161781 5.049965 3.426966 5.636435 6.479501 41 H 5.623864 5.704641 3.426534 5.379726 7.006985 42 H 4.969400 2.862399 3.711495 6.238368 5.568269 43 H 4.949662 5.364065 7.153249 5.830701 3.498206 44 H 6.419488 4.448443 4.798521 7.183219 6.978369 45 H 6.339659 6.867029 8.569988 6.883410 4.849164 46 H 4.546913 5.148406 6.111383 4.615871 3.708972 47 H 8.285556 8.718888 10.374730 8.627704 6.868260 48 H 7.027527 7.462925 8.476388 6.967804 6.135377 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620453 6.751665 0.000000 19 C 1.385825 2.786133 7.983552 0.000000 20 C 2.762021 1.392007 8.096667 2.428512 0.000000 21 C 3.439779 4.090459 6.840343 4.147241 4.709958 22 C 6.648513 7.243148 1.373373 8.011353 8.523830 23 C 2.370383 2.387635 8.613831 1.388700 1.387839 24 C 7.880895 7.709709 1.467739 9.232362 9.085535 25 C 4.602851 4.080707 7.279549 5.198138 4.728720 26 C 9.106623 9.076531 2.508202 10.473391 10.449392 27 C 8.053452 7.460783 2.478558 9.350528 8.835493 28 C 10.292972 10.057094 3.777477 11.649494 11.439996 29 C 9.369742 8.619478 3.758539 10.646553 9.979854 30 C 10.414150 9.856160 4.267156 11.731524 11.230770 31 C 11.753739 11.065005 5.695685 13.054179 12.426686 32 H 2.755107 3.856973 4.315350 3.989157 4.830257 33 H 4.123338 4.468699 3.612775 5.446805 5.718625 34 H 2.909173 4.161244 4.713647 4.189135 5.156047 35 H 4.550898 3.809514 4.075185 5.572585 4.968479 36 H 3.362211 2.986495 5.339822 4.149016 3.837173 37 H 4.552818 4.616811 4.323532 5.521899 5.572775 38 H 3.982396 2.866212 4.858416 5.029627 4.178671 39 H 3.355141 1.084345 6.524318 3.870426 2.149189 40 H 2.154289 3.869942 8.651550 1.083857 3.414797 41 H 3.846535 2.167049 8.857356 3.404489 1.084607 42 H 3.347940 4.591104 7.109907 3.980601 5.090012 43 H 7.567316 8.278998 2.219688 8.921917 9.548422 44 H 5.483620 4.605678 7.994936 5.958341 5.140049 45 H 9.245788 9.484197 2.740929 10.618025 10.833703 46 H 7.274614 6.488016 2.666022 8.525487 7.850864 47 H 11.234331 11.094262 4.655302 12.600683 12.476542 48 H 9.697039 8.688904 4.628180 10.915272 10.011797 21 22 23 24 25 21 C 0.000000 22 C 6.853988 0.000000 23 C 4.711872 8.835079 0.000000 24 C 7.860247 2.536350 9.745360 0.000000 25 C 2.089820 7.649733 5.229709 8.000309 0.000000 26 C 8.956412 3.029932 11.059106 1.403614 9.169595 27 C 7.983257 3.768198 9.669896 1.403619 7.768639 28 C 10.003460 4.411563 12.148240 2.425142 10.004817 29 C 9.139125 4.951284 10.892424 2.426003 8.733122 30 C 10.088669 5.212554 12.075858 2.799652 9.808970 31 C 11.324022 6.617407 13.335204 4.228207 10.894841 32 H 4.797834 4.233774 4.857114 5.688928 5.924601 33 H 3.247300 3.775265 6.101368 4.631292 3.889944 34 H 2.645780 4.497516 5.139781 5.981734 4.132600 35 H 6.304787 4.871539 5.719338 4.864108 6.452115 36 H 5.961821 5.803188 4.322936 6.375262 6.415481 37 H 6.876171 4.697769 5.948899 5.370377 7.496874 38 H 3.671115 5.579674 5.075999 5.536534 3.129238 39 H 4.554442 7.206516 3.375028 7.309966 4.103376 40 H 4.637602 8.530748 2.164087 9.965447 5.932719 41 H 5.519996 9.390056 2.146722 9.746102 5.204128 42 H 1.080769 6.922525 4.803375 8.247813 3.149717 43 H 7.584391 1.081201 9.807969 2.945857 8.443398 44 H 3.135164 8.478627 5.778288 8.578905 1.081215 45 H 9.135373 2.738634 11.322594 2.164556 9.573042 46 H 7.325238 4.029001 8.748654 2.148144 7.001416 47 H 10.886314 5.076643 13.148503 3.409853 10.947130 48 H 9.441466 5.892846 11.027375 3.411069 8.806631 26 27 28 29 30 26 C 0.000000 27 C 2.417983 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717231 2.451728 2.451552 1.428556 32 H 6.810335 6.134389 8.076454 7.512750 8.386287 33 H 5.731814 4.911180 6.825736 6.150429 7.008276 34 H 7.024755 6.428139 8.244585 7.741009 8.563172 35 H 6.187786 4.660756 7.125645 5.841390 6.979730 36 H 7.661136 6.340297 8.715499 7.574327 8.680322 37 H 6.510394 5.573723 7.606904 6.817986 7.743737 38 H 6.874849 5.163877 7.721994 6.239891 7.448481 39 H 8.704050 6.881573 9.575413 7.946321 9.241480 40 H 11.149981 10.190645 12.375482 11.514715 12.545651 41 H 11.133054 9.363927 12.047883 10.426380 11.729311 42 H 9.279326 8.531203 10.408305 9.745017 10.622582 43 H 2.927578 4.311153 4.259461 5.312249 5.292641 44 H 9.750865 8.196883 10.477800 9.042879 10.155991 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876816 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878418 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785034 0.000000 33 H 8.323150 3.301012 0.000000 34 H 9.926123 2.578041 1.778474 0.000000 35 H 8.218984 3.061664 4.289504 4.727681 0.000000 36 H 9.955228 2.501201 4.743097 4.520056 1.775665 37 H 9.049595 2.483882 4.905985 4.855766 1.774300 38 H 8.613672 4.033236 2.566669 3.473944 3.486923 39 H 10.381230 4.310311 4.507690 4.621311 3.490950 40 H 13.895299 4.521081 6.125994 4.662539 6.452655 41 H 12.859424 5.808509 6.569962 6.159500 5.525919 42 H 11.905758 4.726881 3.641069 2.544243 6.711909 43 H 6.626668 5.172337 4.590739 5.263003 5.934258 44 H 11.147539 6.857700 4.779903 5.184216 7.047448 45 H 4.583085 6.842671 5.943458 7.047646 6.647644 46 H 4.597652 5.563009 4.413025 5.915905 3.817395 47 H 2.673696 8.957249 7.720636 9.090514 8.141773 48 H 2.673388 8.041572 6.637106 8.267184 6.066319 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983416 4.821882 0.000000 39 H 3.133842 4.672217 2.394668 0.000000 40 H 4.961174 6.180771 6.006828 4.954205 0.000000 41 H 4.505159 6.274348 4.731616 2.501100 4.303187 42 H 6.195770 7.016070 4.496709 5.224870 4.234221 43 H 6.849202 5.674917 6.556647 8.261216 9.376048 44 H 7.091667 8.242643 3.647986 4.460048 6.724188 45 H 7.970165 6.712388 7.409545 9.223215 11.207144 46 H 5.513604 4.974305 4.242961 5.854042 9.416280 47 H 9.700418 8.515548 8.757520 10.637806 13.290367 48 H 7.821808 7.237533 6.324829 7.910426 11.839966 41 42 43 44 45 41 H 0.000000 42 H 5.989770 0.000000 43 H 10.432948 7.587142 0.000000 44 H 5.409284 4.166865 9.274813 0.000000 45 H 11.589686 9.337794 2.281246 10.236674 0.000000 46 H 8.334643 7.935805 4.777585 7.401146 4.298872 47 H 13.105040 11.246573 4.716189 11.429272 2.459455 48 H 10.351866 10.136442 6.332092 8.996069 4.963540 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865709 0.0628038 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1761891675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1219302333 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2485. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2645 202. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2485. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 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 0.000001142 -0.000001870 -0.000001727 2 9 0.000000802 -0.000001192 0.000000977 3 9 -0.000000647 0.000000869 0.000002731 4 8 -0.000000711 0.000000757 0.000000345 5 7 0.000000463 -0.000000809 0.000002028 6 7 0.000000395 -0.000000102 -0.000001372 7 7 -0.000000059 0.000000165 0.000002530 8 7 0.000000273 -0.000000217 0.000003789 9 7 -0.000000769 0.000001251 -0.000003435 10 6 0.000000242 -0.000000131 0.000000829 11 6 0.000000138 0.000000119 -0.000000512 12 6 0.000000526 -0.000000631 0.000001107 13 6 -0.000000031 0.000000440 0.000000892 14 6 -0.000000319 0.000000341 -0.000001370 15 6 0.000000310 -0.000000623 -0.000000719 16 6 0.000000070 -0.000000499 0.000001816 17 6 -0.000000993 0.000001111 0.000001319 18 6 0.000000358 -0.000000817 -0.000001949 19 6 0.000000101 -0.000000167 0.000001857 20 6 -0.000001105 0.000001264 0.000002116 21 6 0.000000740 -0.000000784 0.000003246 22 6 0.000001302 -0.000001460 -0.000001859 23 6 -0.000000387 0.000000830 0.000001913 24 6 0.000000408 -0.000000320 -0.000002160 25 6 -0.000000502 0.000000026 0.000004218 26 6 0.000000598 -0.000000761 -0.000002887 27 6 -0.000000410 0.000000658 -0.000001967 28 6 0.000000210 -0.000000504 -0.000002879 29 6 -0.000000716 0.000000950 -0.000002159 30 6 -0.000000296 0.000000552 -0.000002971 31 6 -0.000000682 0.000000902 -0.000003070 32 1 0.000000533 -0.000000750 -0.000000566 33 1 0.000000526 -0.000000753 0.000000905 34 1 0.000000850 -0.000001438 0.000001089 35 1 -0.000000735 0.000001088 -0.000001292 36 1 -0.000000599 0.000000834 -0.000000907 37 1 -0.000000238 0.000000373 -0.000002067 38 1 -0.000000607 0.000000846 0.000001361 39 1 -0.000001079 0.000001618 0.000001383 40 1 0.000000453 -0.000000683 0.000002010 41 1 -0.000001453 0.000001991 0.000002304 42 1 0.000000922 -0.000001485 0.000003181 43 1 0.000001596 -0.000002061 -0.000002241 44 1 -0.000000531 0.000000637 0.000004238 45 1 0.000001035 -0.000001464 -0.000003023 46 1 -0.000000599 0.000000961 -0.000001424 47 1 0.000000612 -0.000000749 -0.000003594 48 1 -0.000001138 0.000001689 -0.000002032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004238 RMS 0.000001467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000082 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= 6.82D-12 DEPred=-4.57D-11 R=-1.49D-01 Trust test=-1.49D-01 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05683 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.21875893D-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: 0.43646 0.56354 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 -0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 -0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 -0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 -0.00000 0.00000 2.45205 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 -0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R32 2.59530 -0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 -0.00000 0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 -0.00000 0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 -0.00000 0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 -0.00000 0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 -0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 -0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 -0.00000 -0.00000 -0.00000 1.79065 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 -0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 -0.00000 0.00000 1.90962 A14 1.91537 -0.00000 -0.00000 0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 -0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 -0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 -0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 -0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 -0.00000 0.00000 1.90175 A23 1.88252 0.00000 -0.00000 0.00000 -0.00000 1.88252 A24 1.89988 0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 -0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 -0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 -0.00000 0.00000 1.98367 A37 2.12105 -0.00000 -0.00000 0.00000 -0.00000 2.12105 A38 2.17841 0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 -0.00000 0.00000 2.04592 A41 2.15534 -0.00000 -0.00000 0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 -0.00000 0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 -0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20619 -0.00000 -0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 -0.00000 0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 -0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 0.00000 0.00000 -0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 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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 0.000043 0.000004 NO Predicted change in Energy=-5.200987D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632897 2.627161 2 9 0 -3.562647 -1.018322 1.751362 3 9 0 -6.953608 -0.906263 -1.480910 4 8 0 -0.769908 0.275731 -1.203476 5 7 0 -2.138956 1.986191 0.764098 6 7 0 1.556368 -1.068363 0.257615 7 7 0 -1.855396 2.696727 -0.349227 8 7 0 -3.726579 3.486146 0.631573 9 7 0 8.613735 0.927719 -1.745977 10 6 0 -1.497856 -0.216101 -0.101694 11 6 0 -0.873056 -1.582469 0.305143 12 6 0 -1.381979 0.793746 1.068194 13 6 0 -2.971751 -0.418644 -0.466331 14 6 0 -0.802264 -2.536172 -0.888783 15 6 0 0.489351 -1.405863 0.914313 16 6 0 -3.934342 -0.803539 0.467691 17 6 0 -3.417776 -0.208097 -1.772176 18 6 0 2.655961 -0.964141 1.077936 19 6 0 -5.274486 -0.974063 0.158746 20 6 0 -4.752325 -0.368031 -2.134231 21 6 0 -3.261105 2.458875 1.325356 22 6 0 2.411911 -1.233565 2.402324 23 6 0 -5.660334 -0.748623 -1.156087 24 6 0 3.943106 -0.572113 0.491567 25 6 0 -2.836282 3.584670 -0.383285 26 6 0 5.139614 -0.644998 1.221767 27 6 0 3.982991 -0.109341 -0.832970 28 6 0 6.342533 -0.258796 0.652490 29 6 0 5.180525 0.278020 -1.414097 30 6 0 6.367945 0.206250 -0.671341 31 6 0 7.605683 0.603709 -1.263627 32 1 0 -1.531015 -2.008842 1.069240 33 1 0 -0.331490 1.063790 1.198755 34 1 0 -1.765604 0.383487 2.000925 35 1 0 -0.133805 -2.135176 -1.652088 36 1 0 -1.794014 -2.674802 -1.327287 37 1 0 -0.424442 -3.511190 -0.570303 38 1 0 -0.985482 1.225374 -1.277934 39 1 0 -2.686369 0.083346 -2.517769 40 1 0 -5.988713 -1.269680 0.918507 41 1 0 -5.088762 -0.202635 -3.151986 42 1 0 -3.687219 2.035996 2.224056 43 1 0 3.095208 -1.209205 3.239883 44 1 0 -2.900742 4.328111 -1.165696 45 1 0 5.137238 -1.017354 2.241171 46 1 0 3.057549 -0.056048 -1.396285 47 1 0 7.264155 -0.319511 1.222268 48 1 0 5.204193 0.637777 -2.437803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771110 4.686017 0.000000 4 O 4.545645 4.266736 6.301764 0.000000 5 N 4.998341 3.468240 6.048738 2.944710 0.000000 6 N 2.562172 5.332739 8.687258 3.058257 4.821021 7 N 5.869791 4.596604 6.344606 2.787337 1.350837 8 N 7.094566 4.644462 5.845473 4.734562 2.188144 9 N 9.345232 12.817283 15.677242 9.421897 11.092393 10 C 3.815781 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105432 6.373410 2.395721 3.814247 12 C 3.593735 2.916441 6.358539 2.409036 1.444788 13 C 4.998380 2.372116 4.137913 2.423563 2.826790 14 C 3.952744 4.110225 6.391107 2.829642 4.997052 15 C 1.749184 4.155662 7.834815 2.983039 4.293785 16 C 5.235003 1.353551 3.594936 3.737816 3.330746 17 C 6.233249 3.618393 3.615851 2.751130 3.589285 18 C 2.536737 6.255200 9.944589 4.298685 5.638632 19 C 6.554720 2.338541 2.347876 4.869175 4.354436 20 C 7.394372 4.115342 2.358426 4.140094 4.557672 21 C 5.883992 3.516149 5.730084 4.167394 1.340768 22 C 1.712529 6.013769 10.143943 5.040212 5.810421 23 C 7.505945 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623813 11.078841 5.079814 6.603838 25 C 7.016571 5.125609 6.190771 3.986439 2.087555 26 C 4.702765 8.726350 12.394303 6.453835 7.753076 27 C 4.966845 8.027557 10.984722 4.782844 6.664841 28 C 6.077140 9.994848 13.481765 7.370016 8.774284 29 C 6.285552 9.388487 12.191972 5.954159 7.825419 30 C 6.759512 10.294937 13.392418 7.157998 8.808861 31 C 8.184060 11.681299 14.638995 8.382225 10.048925 32 H 2.797433 2.360921 6.092902 3.311163 4.052529 33 H 3.241579 3.883419 7.410409 2.565923 2.075255 34 H 3.293318 2.292753 6.379813 3.357263 2.058590 35 H 4.400731 4.958608 6.931756 2.533446 5.181144 36 H 4.822407 3.917916 5.456440 3.125663 5.120326 37 H 3.893459 4.631722 7.088361 3.855000 5.911124 38 H 5.145154 4.566463 6.340631 0.976646 2.465612 39 H 6.426969 4.495221 4.501525 2.331781 3.832902 40 H 6.972903 2.577328 2.611570 5.841835 5.044321 41 H 8.347079 5.199730 2.601008 4.762145 5.369174 42 H 5.780777 3.093189 5.749171 4.832931 2.128633 43 H 2.449399 6.824894 11.106592 6.073516 6.613361 44 H 7.958259 6.126312 6.627500 4.578610 3.128740 45 H 4.435313 8.713662 12.651276 6.959312 8.009121 46 H 4.893348 7.393284 10.047551 3.846644 5.986790 47 H 6.780769 10.862225 14.484345 8.413365 9.692506 48 H 7.109454 9.856433 12.292756 6.111016 8.123560 6 7 8 9 10 6 N 0.000000 7 N 5.117059 0.000000 8 N 6.985193 2.255322 0.000000 9 N 7.602970 10.709015 12.825039 0.000000 10 C 3.191197 2.945110 4.383094 10.308068 0.000000 11 C 2.483680 4.438999 5.825805 10.025335 1.556552 12 C 3.571887 2.419615 3.596776 10.385172 1.549792 13 C 4.631425 3.311420 4.125838 11.733443 1.531780 14 C 3.005302 5.365020 6.865232 10.069477 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501106 4.152257 4.297839 12.858920 2.570165 17 C 5.440792 3.592189 4.418234 12.085033 2.544930 18 C 1.375824 5.982565 7.793658 6.859205 4.382383 19 C 6.832221 5.042114 4.744791 14.146640 3.860734 20 C 6.783141 4.579430 4.853504 13.434331 3.840033 21 C 6.065437 2.199277 1.324117 12.360799 3.507280 22 C 2.314956 6.420913 7.943065 7.768023 4.753064 23 C 7.360814 5.196058 4.986823 14.384267 4.326840 24 C 2.448983 6.709313 8.678314 5.391741 5.484777 25 C 6.430929 1.323533 1.353615 11.832971 4.039373 26 C 3.734766 7.909823 9.799186 4.832231 6.781704 27 C 2.828002 6.495751 8.631910 4.832480 5.530447 28 C 4.870184 8.771806 10.742999 3.509818 7.876694 29 C 4.212111 7.515868 9.685729 3.509869 6.824026 30 C 5.063484 8.598230 10.693676 2.592090 7.897703 31 C 6.457880 9.732875 11.845690 1.163535 9.213935 32 H 3.327938 4.925409 5.933544 10.929995 2.141520 33 H 2.999305 2.717539 4.209053 9.418440 2.165571 34 H 4.022748 3.298841 3.917529 11.048355 2.202771 35 H 2.764370 5.292316 7.051411 9.268743 2.819079 36 H 4.039508 5.460192 6.747534 11.021556 2.763150 37 H 3.252147 6.374538 7.830155 10.137789 3.497060 38 H 3.752352 1.945283 4.033723 9.615229 1.929746 39 H 5.199039 3.496120 4.751783 11.357860 2.709179 40 H 7.576645 5.867184 5.274226 15.005316 4.724260 41 H 7.518818 5.168793 5.456919 13.820744 4.711589 42 H 6.403057 3.227062 2.154179 12.973161 3.908243 43 H 3.358837 7.255790 8.682533 7.738177 5.766163 44 H 7.142380 2.102567 2.149672 12.020090 4.873403 45 H 4.093864 8.330755 10.071721 5.636195 7.082054 46 H 2.452287 5.728099 7.917306 5.653431 4.738491 47 H 5.836965 9.733113 11.645951 3.491050 8.862077 48 H 4.845908 7.644555 9.863720 3.491083 7.148705 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060892 0.000000 15 C 1.502808 2.892030 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827786 4.486795 17 C 3.560864 3.635362 1.395886 3.611262 4.890553 18 C 3.665174 4.404000 5.861183 4.277685 2.217225 19 C 4.445691 4.370796 2.449857 4.851625 5.829164 20 C 4.740688 4.792127 2.440265 4.674928 6.151900 21 C 4.803756 2.523866 3.402056 5.991561 5.401025 22 C 3.912916 4.503720 6.154437 4.781118 2.437232 23 C 5.074300 5.062672 2.795197 5.183398 6.522050 24 C 4.924530 5.527622 6.982577 5.318029 3.578027 25 C 5.570235 3.465695 4.006467 6.469734 6.135879 26 C 6.153963 6.680175 8.288254 6.583075 4.722117 27 C 5.200635 5.763062 6.971265 5.365752 4.115761 28 C 7.344215 7.806967 9.382601 7.655723 5.970264 29 C 6.562245 7.035211 8.236699 6.632451 5.501279 30 C 7.522310 7.964449 9.362823 7.679848 6.298498 31 C 8.895472 9.287172 10.656594 8.982925 7.708695 32 H 1.094783 2.806549 2.638642 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187979 2.617991 34 H 2.745415 1.088793 2.861042 4.219342 3.076902 35 H 2.163962 4.187656 3.522278 1.090995 2.739824 36 H 2.169374 4.235437 2.686737 1.093193 3.442199 37 H 2.165092 4.704681 4.007921 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786058 3.728872 39 H 3.745914 3.881395 2.131158 3.614598 4.907354 40 H 5.161782 5.049964 3.426966 5.636448 6.479497 41 H 5.623865 5.704641 3.426534 5.379735 7.006988 42 H 4.969409 2.862400 3.711514 6.238385 5.568264 43 H 4.949662 5.364071 7.153252 5.830697 3.498206 44 H 6.419489 4.448443 4.798525 7.183222 6.978369 45 H 6.339653 6.867033 8.569990 6.883394 4.849159 46 H 4.546919 5.148321 6.111362 4.615921 3.708976 47 H 8.285553 8.718871 10.374728 8.627702 6.868258 48 H 7.027532 7.462842 8.476367 6.967851 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620444 6.751668 0.000000 19 C 1.385825 2.786133 7.983545 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439794 4.090475 6.840316 4.147258 4.709976 22 C 6.648507 7.243154 1.373373 8.011347 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880883 7.709710 1.467739 9.232353 9.085537 25 C 4.602856 4.080715 7.279531 5.198143 4.728729 26 C 9.106615 9.076535 2.508201 10.473384 10.449396 27 C 8.053433 7.460778 2.478558 9.350515 8.835493 28 C 10.292961 10.057097 3.777477 11.649486 11.440000 29 C 9.369723 8.619473 3.758539 10.646540 9.979854 30 C 10.414134 9.856159 4.267155 11.731513 11.230772 31 C 11.753722 11.065003 5.695684 13.054166 12.426688 32 H 2.755103 3.856967 4.315350 3.989153 4.830251 33 H 4.123338 4.468701 3.612750 5.446804 5.718626 34 H 2.909169 4.161242 4.713624 4.189131 5.156044 35 H 4.550912 3.809530 4.075186 5.572603 4.968500 36 H 3.362228 2.986497 5.339825 4.149035 3.837180 37 H 4.552824 4.616814 4.323544 5.521907 5.572781 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524324 3.870426 2.149189 40 H 2.154289 3.869942 8.651540 1.083857 3.414797 41 H 3.846535 2.167049 8.857362 3.404489 1.084607 42 H 3.347962 4.591124 7.109876 3.980626 5.090036 43 H 7.567311 8.279005 2.219688 8.921910 9.548427 44 H 5.483623 4.605684 7.994921 5.958344 5.140055 45 H 9.245783 9.484203 2.740927 10.618020 10.833707 46 H 7.274592 6.488008 2.666022 8.525472 7.850861 47 H 11.234323 11.094267 4.655302 12.600676 12.476547 48 H 9.697016 8.688896 4.628180 10.915256 10.011796 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711889 8.835077 0.000000 24 C 7.860201 2.536350 9.745357 0.000000 25 C 2.089820 7.649740 5.229716 8.000270 0.000000 26 C 8.956385 3.029933 11.059105 1.403614 9.169579 27 C 7.983171 3.768195 9.669891 1.403619 7.768552 28 C 10.003416 4.411562 12.148238 2.425141 10.004783 29 C 9.139029 4.951281 10.892419 2.426003 8.733023 30 C 10.088594 5.212551 12.075854 2.799651 9.808898 31 C 11.323937 6.617404 13.335200 4.228207 10.894758 32 H 4.797843 4.233773 4.857108 5.688928 5.924604 33 H 3.247296 3.775270 6.101368 4.631249 3.889944 34 H 2.645779 4.497511 5.139778 5.981698 4.132600 35 H 6.304798 4.871532 5.719359 4.864116 6.452122 36 H 5.961838 5.803186 4.322951 6.375271 6.415486 37 H 6.876180 4.697764 5.948906 5.370402 7.496878 38 H 3.671118 5.579692 5.075997 5.536523 3.129239 39 H 4.554456 7.206526 3.375028 7.309971 4.103385 40 H 4.637617 8.530738 2.164087 9.965436 5.932723 41 H 5.520014 9.390062 2.146722 9.746109 5.204138 42 H 1.080769 6.922513 4.803400 8.247764 3.149717 43 H 7.584388 1.081201 9.807966 2.945854 8.443409 44 H 3.135163 8.478637 5.778293 8.578869 1.081215 45 H 9.135373 2.738636 11.322594 2.164555 9.573056 46 H 7.325131 4.028998 8.748647 2.148144 7.001302 47 H 10.886283 5.076643 13.148503 3.409853 10.947111 48 H 9.441347 5.892843 11.027368 3.411068 8.806501 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810333 6.134393 8.076454 7.512755 8.386289 33 H 5.731794 4.911098 6.825703 6.150345 7.008214 34 H 7.024735 6.428078 8.244555 7.740944 8.563121 35 H 6.187780 4.660791 7.125646 5.841426 6.979749 36 H 7.661134 6.340325 8.715503 7.574357 8.680340 37 H 6.510399 5.573781 7.606920 6.818046 7.743777 38 H 6.874852 5.163834 7.721988 6.239845 7.448454 39 H 8.704058 6.881572 9.575420 7.946321 9.241483 40 H 11.149971 10.190630 12.375471 11.514699 12.545636 41 H 11.133062 9.363933 12.047892 10.426387 11.729319 42 H 9.279293 8.531119 10.408257 9.744923 10.622505 43 H 2.927579 4.311147 4.259460 5.312242 5.292636 44 H 9.750852 8.196796 10.477769 9.042777 10.155919 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323083 3.301015 0.000000 34 H 9.926068 2.578043 1.778475 0.000000 35 H 8.219006 3.061664 4.289495 4.727678 0.000000 36 H 9.955249 2.501203 4.743093 4.520060 1.775665 37 H 9.049640 2.483880 4.905981 4.855764 1.774301 38 H 8.613640 4.033235 2.566672 3.473944 3.486924 39 H 10.381232 4.310305 4.507691 4.621308 3.490963 40 H 13.895283 4.521078 6.125993 4.662535 6.452673 41 H 12.859433 5.808502 6.569963 6.159498 5.525940 42 H 11.905671 4.726894 3.641063 2.544243 6.711924 43 H 6.626661 5.172336 4.590749 5.263002 5.934251 44 H 11.147454 6.857702 4.779904 5.184215 7.047454 45 H 4.583085 6.842665 5.943465 7.047645 6.647622 46 H 4.597652 5.563015 4.412919 5.915829 3.817453 47 H 2.673696 8.957247 7.720615 9.090493 8.141767 48 H 2.673387 8.041579 6.637005 8.267107 6.066370 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983407 4.821882 0.000000 39 H 3.133835 4.672218 2.394668 0.000000 40 H 4.961195 6.180780 6.006827 4.954205 0.000000 41 H 4.505164 6.274353 4.731615 2.501101 4.303187 42 H 6.195796 7.016084 4.496713 5.224887 4.234245 43 H 6.849198 5.674909 6.556667 8.261228 9.376037 44 H 7.091668 8.242645 3.647985 4.460055 6.724190 45 H 7.970149 6.712368 7.409563 9.223224 11.207135 46 H 5.513646 4.974385 4.242894 5.854037 9.416263 47 H 9.700415 8.515553 8.757522 10.637815 13.290357 48 H 7.821850 7.237611 6.324765 7.910421 11.839948 41 42 43 44 45 41 H 0.000000 42 H 5.989793 0.000000 43 H 10.432955 7.587131 0.000000 44 H 5.409292 4.166864 9.274827 0.000000 45 H 11.589693 9.337787 2.281254 10.236692 0.000000 46 H 8.334647 7.935705 4.777578 7.401031 4.298872 47 H 13.105049 11.246536 4.716190 11.429256 2.459456 48 H 10.351873 10.136329 6.332084 8.995933 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1767288227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1224699415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001255 -0.000001736 -0.000001386 2 9 0.000000862 -0.000001221 0.000001119 3 9 -0.000000616 0.000000888 0.000002703 4 8 -0.000000549 0.000000731 0.000000532 5 7 0.000000250 -0.000000581 0.000002451 6 7 0.000000197 -0.000000165 -0.000001434 7 7 -0.000000061 0.000000277 0.000002516 8 7 0.000000314 -0.000000581 0.000004136 9 7 -0.000000814 0.000001213 -0.000003401 10 6 0.000000020 0.000000024 0.000000598 11 6 0.000000146 -0.000000227 -0.000000656 12 6 0.000000540 -0.000000782 0.000001199 13 6 -0.000000146 0.000000292 0.000001143 14 6 -0.000000367 0.000000564 -0.000001276 15 6 0.000000465 -0.000000597 -0.000001081 16 6 0.000000123 -0.000000368 0.000001303 17 6 -0.000000861 0.000001119 0.000001425 18 6 0.000000481 -0.000000700 -0.000001894 19 6 0.000000073 -0.000000174 0.000001806 20 6 -0.000001004 0.000001324 0.000002047 21 6 0.000000507 -0.000000818 0.000003147 22 6 0.000001133 -0.000001565 -0.000001866 23 6 -0.000000524 0.000000681 0.000002206 24 6 0.000000299 -0.000000285 -0.000002182 25 6 -0.000000268 0.000000212 0.000003740 26 6 0.000000567 -0.000000754 -0.000002803 27 6 -0.000000388 0.000000570 -0.000001907 28 6 0.000000310 -0.000000365 -0.000003111 29 6 -0.000000619 0.000000963 -0.000002206 30 6 -0.000000292 0.000000513 -0.000002849 31 6 -0.000000637 0.000000891 -0.000003105 32 1 0.000000523 -0.000000741 -0.000000555 33 1 0.000000577 -0.000000798 0.000000880 34 1 0.000000932 -0.000001353 0.000001106 35 1 -0.000000748 0.000001068 -0.000001296 36 1 -0.000000584 0.000000838 -0.000000890 37 1 -0.000000222 0.000000358 -0.000002075 38 1 -0.000000617 0.000000835 0.000001318 39 1 -0.000001156 0.000001618 0.000001342 40 1 0.000000469 -0.000000682 0.000001989 41 1 -0.000001459 0.000002004 0.000002276 42 1 0.000001047 -0.000001505 0.000003052 43 1 0.000001540 -0.000002105 -0.000002223 44 1 -0.000000571 0.000000713 0.000004221 45 1 0.000001067 -0.000001427 -0.000003047 46 1 -0.000000646 0.000000932 -0.000001441 47 1 0.000000589 -0.000000737 -0.000003579 48 1 -0.000001139 0.000001637 -0.000001990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004221 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000024 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 1.27D-11 DEPred=-5.20D-11 R=-2.45D-01 Trust test=-2.45D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-6.27143789D-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= 1.87190244D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.388147D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632879 2.627163 2 9 0 -3.562650 -1.018332 1.751357 3 9 0 -6.953602 -0.906269 -1.480924 4 8 0 -0.769906 0.275745 -1.203467 5 7 0 -2.138968 1.986191 0.764111 6 7 0 1.556372 -1.068360 0.257615 7 7 0 -1.855406 2.696734 -0.349209 8 7 0 -3.726601 3.486134 0.631584 9 7 0 8.613745 0.927685 -1.745990 10 6 0 -1.497857 -0.216095 -0.101689 11 6 0 -0.873054 -1.582463 0.305143 12 6 0 -1.381986 0.793748 1.068203 13 6 0 -2.971750 -0.418641 -0.466332 14 6 0 -0.802259 -2.536161 -0.888787 15 6 0 0.489353 -1.405855 0.914313 16 6 0 -3.934342 -0.803544 0.467686 17 6 0 -3.417772 -0.208089 -1.772176 18 6 0 2.655963 -0.964134 1.077936 19 6 0 -5.274485 -0.974071 0.158737 20 6 0 -4.752319 -0.368025 -2.134236 21 6 0 -3.261124 2.458864 1.325365 22 6 0 2.411911 -1.233549 2.402325 23 6 0 -5.660330 -0.748626 -1.156096 24 6 0 3.943110 -0.572113 0.491566 25 6 0 -2.836298 3.584670 -0.383269 26 6 0 5.139615 -0.644980 1.221771 27 6 0 3.982999 -0.109364 -0.832980 28 6 0 6.342535 -0.258787 0.652492 29 6 0 5.180535 0.277988 -1.414110 30 6 0 6.367952 0.206234 -0.671348 31 6 0 7.605691 0.603683 -1.263637 32 1 0 -1.531012 -2.008840 1.069239 33 1 0 -0.331499 1.063795 1.198768 34 1 0 -1.765612 0.383483 2.000932 35 1 0 -0.133802 -2.135160 -1.652091 36 1 0 -1.794009 -2.674793 -1.327290 37 1 0 -0.424433 -3.511179 -0.570311 38 1 0 -0.985484 1.225387 -1.277922 39 1 0 -2.686364 0.083360 -2.517766 40 1 0 -5.988713 -1.269695 0.918494 41 1 0 -5.088754 -0.202625 -3.151991 42 1 0 -3.687240 2.035977 2.224060 43 1 0 3.095208 -1.209186 3.239885 44 1 0 -2.900760 4.328115 -1.165677 45 1 0 5.137236 -1.017316 2.241182 46 1 0 3.057559 -0.056084 -1.396300 47 1 0 7.264156 -0.319489 1.222274 48 1 0 5.204206 0.637726 -2.437823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454875 0.000000 3 F 8.771111 4.686017 0.000000 4 O 4.545637 4.266736 6.301765 0.000000 5 N 4.998331 3.468239 6.048737 2.944710 0.000000 6 N 2.562172 5.332743 8.687258 3.058259 4.821032 7 N 5.869780 4.596604 6.344605 2.787339 1.350837 8 N 7.094556 4.644458 5.845463 4.734560 2.188144 9 N 9.345233 12.817293 15.677243 9.421903 11.092424 10 C 3.815775 2.888033 5.669549 1.409160 2.451672 11 C 2.840281 3.105432 6.373409 2.395721 3.814247 12 C 3.593725 2.916441 6.358539 2.409036 1.444788 13 C 4.998377 2.372116 4.137913 2.423563 2.826789 14 C 3.952749 4.110222 6.391103 2.829644 4.997052 15 C 1.749184 4.155665 7.834816 2.983036 4.293787 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233247 3.618393 3.615851 2.751130 3.589284 18 C 2.536737 6.255205 9.944590 4.298683 5.638640 19 C 6.554721 2.338541 2.347876 4.869175 4.354434 20 C 7.394371 4.115342 2.358425 4.140095 4.557670 21 C 5.883984 3.516145 5.730076 4.167393 1.340768 22 C 1.712529 6.013773 10.143943 5.040205 5.810419 23 C 7.505945 3.595314 1.342728 4.996781 4.854525 24 C 3.975738 7.623820 11.078841 5.079815 6.603853 25 C 7.016560 5.125606 6.190765 3.986438 2.087555 26 C 4.702765 8.726355 12.394303 6.453833 7.753082 27 C 4.966846 8.027567 10.984723 4.782852 6.664872 28 C 6.077140 9.994854 13.481765 7.370016 8.774296 29 C 6.285553 9.388499 12.191973 5.954168 7.825453 30 C 6.759513 10.294946 13.392419 7.158003 8.808886 31 C 8.184061 11.681309 14.638996 8.382231 10.048953 32 H 2.797435 2.360921 6.092904 3.311163 4.052528 33 H 3.241567 3.883419 7.410409 2.565922 2.075255 34 H 3.293310 2.292754 6.379814 3.357263 2.058590 35 H 4.400736 4.958605 6.931750 2.533447 5.181144 36 H 4.822411 3.917911 5.456436 3.125667 5.120325 37 H 3.893468 4.631721 7.088359 3.855000 5.911124 38 H 5.145145 4.566463 6.340631 0.976646 2.465612 39 H 6.426965 4.495221 4.501525 2.331782 3.832900 40 H 6.972905 2.577328 2.611570 5.841836 5.044320 41 H 8.347077 5.199730 2.601008 4.762146 5.369173 42 H 5.780770 3.093182 5.749161 4.832928 2.128632 43 H 2.449399 6.824897 11.106592 6.073509 6.613357 44 H 7.958248 6.126310 6.627495 4.578610 3.128740 45 H 4.435313 8.713665 12.651276 6.959306 8.009116 46 H 4.893349 7.393296 10.047553 3.846659 5.986831 47 H 6.780769 10.862230 14.484345 8.413363 9.692513 48 H 7.109455 9.856446 12.292757 6.111030 8.123604 6 7 8 9 10 6 N 0.000000 7 N 5.117069 0.000000 8 N 6.985204 2.255322 0.000000 9 N 7.602969 10.709045 12.825079 0.000000 10 C 3.191201 2.945111 4.383091 10.308076 0.000000 11 C 2.483680 4.439000 5.825802 10.025334 1.556552 12 C 3.571897 2.419616 3.596776 10.385194 1.549792 13 C 4.631427 3.311420 4.125832 11.733448 1.531780 14 C 3.005298 5.365021 6.865227 10.069467 2.546780 15 C 1.297568 4.891383 6.464191 8.861623 2.529189 16 C 5.501109 4.152257 4.297832 12.858927 2.570165 17 C 5.440793 3.592188 4.418226 12.085035 2.544930 18 C 1.375824 5.982571 7.793667 6.859205 4.382385 19 C 6.832223 5.042115 4.744783 14.146646 3.860734 20 C 6.783141 4.579430 4.853494 13.434332 3.840033 21 C 6.065448 2.199277 1.324117 12.360834 3.507277 22 C 2.314955 6.420908 7.943064 7.768024 4.753061 23 C 7.360814 5.196058 4.986813 14.384269 4.326840 24 C 2.448983 6.709326 8.678332 5.391741 5.484781 25 C 6.430939 1.323533 1.353615 11.833007 4.039372 26 C 3.734767 7.909827 9.799195 4.832231 6.781705 27 C 2.828001 6.495783 8.631946 4.832480 5.530457 28 C 4.870185 8.771816 10.743015 3.509818 7.876697 29 C 4.212110 7.515904 9.685770 3.509869 6.824037 30 C 5.063484 8.598255 10.693707 2.592090 7.897710 31 C 6.457879 9.732903 11.845726 1.163535 9.213943 32 H 3.327938 4.925409 5.933540 10.929994 2.141520 33 H 2.999318 2.717538 4.209055 9.418467 2.165571 34 H 4.022758 3.298842 3.917529 11.048377 2.202772 35 H 2.764367 5.292318 7.051406 9.268733 2.819079 36 H 4.039505 5.460194 6.747528 11.021547 2.763151 37 H 3.252139 6.374539 7.830150 10.137770 3.497059 38 H 3.752357 1.945285 4.033721 9.615244 1.929745 39 H 5.199039 3.496120 4.751775 11.357860 2.709179 40 H 7.576648 5.867184 5.274218 15.005323 4.724260 41 H 7.518817 5.168792 5.456908 13.820742 4.711589 42 H 6.403067 3.227062 2.154179 12.973196 3.908239 43 H 3.358837 7.255784 8.682531 7.738179 5.766160 44 H 7.142389 2.102567 2.149672 12.020129 4.873402 45 H 4.093866 8.330747 10.071717 5.636194 7.082052 46 H 2.452284 5.728144 7.917351 5.653432 4.738505 47 H 5.836966 9.733117 11.645961 3.491050 8.862078 48 H 4.845906 7.644603 9.863772 3.491083 7.148718 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060890 0.000000 15 C 1.502808 2.892032 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827783 4.486796 17 C 3.560864 3.635362 1.395886 3.611261 4.890552 18 C 3.665174 4.404007 5.861185 4.277683 2.217226 19 C 4.445691 4.370796 2.449857 4.851621 5.829165 20 C 4.740688 4.792127 2.440265 4.674926 6.151900 21 C 4.803754 2.523866 3.402050 5.991557 5.401027 22 C 3.912916 4.503718 6.154436 4.781120 2.437232 23 C 5.074299 5.062672 2.795197 5.183395 6.522051 24 C 4.924530 5.527634 6.982580 5.318025 3.578027 25 C 5.570234 3.465695 4.006463 6.469732 6.135880 26 C 6.153964 6.680180 8.288255 6.583076 4.722118 27 C 5.200633 5.763087 6.971271 5.365739 4.115760 28 C 7.344215 7.806976 9.382603 7.655721 5.970264 29 C 6.562243 7.035238 8.236706 6.632437 5.501278 30 C 7.522309 7.964468 9.362827 7.679840 6.298498 31 C 8.895472 9.287193 10.656599 8.982915 7.708695 32 H 1.094783 2.806548 2.638643 2.154765 2.114112 33 H 2.845089 1.092472 3.455590 4.187981 2.617993 34 H 2.745416 1.088793 2.861043 4.219342 3.076905 35 H 2.163962 4.187657 3.522274 1.090995 2.739824 36 H 2.169373 4.235437 2.686735 1.093193 3.442199 37 H 2.165092 4.704682 4.007920 1.093087 2.733404 38 H 3.225330 2.418228 2.703102 3.786059 3.728870 39 H 3.745915 3.881395 2.131158 3.614598 4.907353 40 H 5.161782 5.049964 3.426966 5.636444 6.479498 41 H 5.623865 5.704641 3.426534 5.379733 7.006988 42 H 4.969406 2.862400 3.711507 6.238379 5.568265 43 H 4.949662 5.364067 7.153250 5.830699 3.498206 44 H 6.419488 4.448443 4.798522 7.183220 6.978369 45 H 6.339655 6.867030 8.569989 6.883401 4.849161 46 H 4.546917 5.148354 6.111371 4.615901 3.708974 47 H 8.285554 8.718876 10.374728 8.627703 6.868259 48 H 7.027530 7.462874 8.476376 6.967833 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620447 6.751667 0.000000 19 C 1.385825 2.786133 7.983548 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439788 4.090468 6.840325 4.147250 4.709968 22 C 6.648509 7.243152 1.373373 8.011348 8.523832 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880888 7.709710 1.467739 9.232356 9.085537 25 C 4.602852 4.080710 7.279538 5.198139 4.728724 26 C 9.106618 9.076534 2.508201 10.473386 10.449395 27 C 8.053441 7.460781 2.478558 9.350520 8.835494 28 C 10.292965 10.057097 3.777477 11.649489 11.439999 29 C 9.369730 8.619476 3.758539 10.646545 9.979855 30 C 10.414140 9.856160 4.267155 11.731517 11.230772 31 C 11.753729 11.065005 5.695684 13.054171 12.426688 32 H 2.755105 3.856969 4.315350 3.989154 4.830253 33 H 4.123338 4.468700 3.612759 5.446804 5.718625 34 H 2.909170 4.161242 4.713632 4.189132 5.156045 35 H 4.550908 3.809526 4.075186 5.572598 4.968494 36 H 3.362223 2.986497 5.339824 4.149029 3.837179 37 H 4.552822 4.616813 4.323540 5.521904 5.572780 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524322 3.870426 2.149189 40 H 2.154289 3.869942 8.651544 1.083857 3.414797 41 H 3.846535 2.167049 8.857360 3.404489 1.084607 42 H 3.347953 4.591116 7.109887 3.980616 5.090026 43 H 7.567312 8.279002 2.219688 8.921912 9.548425 44 H 5.483620 4.605680 7.994927 5.958340 5.140050 45 H 9.245784 9.484201 2.740928 10.618022 10.833705 46 H 7.274601 6.488012 2.666022 8.525479 7.850863 47 H 11.234326 11.094266 4.655302 12.600678 12.476545 48 H 9.697026 8.688901 4.628180 10.915263 10.011798 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711881 8.835077 0.000000 24 C 7.860218 2.536350 9.745358 0.000000 25 C 2.089820 7.649737 5.229711 8.000285 0.000000 26 C 8.956394 3.029932 11.059105 1.403614 9.169585 27 C 7.983205 3.768197 9.669894 1.403619 7.768587 28 C 10.003432 4.411563 12.148239 2.425142 10.004796 29 C 9.139066 4.951282 10.892422 2.426003 8.733063 30 C 10.088622 5.212552 12.075856 2.799652 9.808927 31 C 11.323970 6.617405 13.335202 4.228207 10.894791 32 H 4.797839 4.233774 4.857111 5.688928 5.924602 33 H 3.247298 3.775267 6.101368 4.631265 3.889945 34 H 2.645779 4.497512 5.139779 5.981711 4.132600 35 H 6.304795 4.871535 5.719353 4.864113 6.452120 36 H 5.961832 5.803187 4.322946 6.375268 6.415483 37 H 6.876177 4.697767 5.948904 5.370393 7.496876 38 H 3.671117 5.579685 5.075997 5.536528 3.129238 39 H 4.554450 7.206523 3.375028 7.309970 4.103380 40 H 4.637610 8.530741 2.164087 9.965440 5.932720 41 H 5.520006 9.390060 2.146722 9.746107 5.204132 42 H 1.080769 6.922515 4.803390 8.247782 3.149717 43 H 7.584387 1.081201 9.807967 2.945855 8.443404 44 H 3.135163 8.478633 5.778288 8.578884 1.081215 45 H 9.135370 2.738635 11.322594 2.164556 9.573049 46 H 7.325174 4.028999 8.748651 2.148144 7.001348 47 H 10.886293 5.076643 13.148503 3.409853 10.947118 48 H 9.441395 5.892844 11.027372 3.411068 8.806554 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810333 6.134391 8.076454 7.512753 8.386288 33 H 5.731800 4.911130 6.825715 6.150377 7.008237 34 H 7.024741 6.428101 8.244565 7.740969 8.563140 35 H 6.187782 4.660777 7.125645 5.841411 6.979741 36 H 7.661135 6.340314 8.715502 7.574345 8.680333 37 H 6.510398 5.573759 7.606915 6.818023 7.743763 38 H 6.874851 5.163852 7.721991 6.239864 7.448465 39 H 8.704055 6.881574 9.575418 7.946322 9.241483 40 H 11.149974 10.190636 12.375475 11.514706 12.545642 41 H 11.133059 9.363932 12.047889 10.426385 11.729317 42 H 9.279304 8.531151 10.408273 9.744959 10.622534 43 H 2.927578 4.311150 4.259460 5.312245 5.292638 44 H 9.750857 8.196831 10.477782 9.042819 10.155948 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323108 3.301014 0.000000 34 H 9.926088 2.578042 1.778475 0.000000 35 H 8.218997 3.061664 4.289498 4.727679 0.000000 36 H 9.955241 2.501202 4.743095 4.520058 1.775665 37 H 9.049623 2.483880 4.905982 4.855764 1.774301 38 H 8.613653 4.033235 2.566671 3.473943 3.486925 39 H 10.381232 4.310307 4.507690 4.621309 3.490960 40 H 13.895289 4.521079 6.125993 4.662537 6.452668 41 H 12.859431 5.808505 6.569962 6.159498 5.525934 42 H 11.905704 4.726889 3.641065 2.544243 6.711919 43 H 6.626664 5.172336 4.590744 5.263001 5.934254 44 H 11.147489 6.857700 4.779904 5.184215 7.047452 45 H 4.583085 6.842668 5.943460 7.047643 6.647631 46 H 4.597652 5.563013 4.412961 5.915859 3.817429 47 H 2.673696 8.957248 7.720622 9.090500 8.141770 48 H 2.673388 8.041576 6.637044 8.267137 6.066349 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983410 4.821882 0.000000 39 H 3.133838 4.672219 2.394667 0.000000 40 H 4.961189 6.180777 6.006827 4.954205 0.000000 41 H 4.505163 6.274352 4.731615 2.501101 4.303187 42 H 6.195786 7.016078 4.496711 5.224881 4.234235 43 H 6.849200 5.674913 6.556659 8.261223 9.376040 44 H 7.091667 8.242644 3.647986 4.460051 6.724187 45 H 7.970156 6.712377 7.409556 9.223221 11.207138 46 H 5.513629 4.974354 4.242921 5.854040 9.416270 47 H 9.700416 8.515553 8.757522 10.637812 13.290361 48 H 7.821833 7.237581 6.324791 7.910424 11.839955 41 42 43 44 45 41 H 0.000000 42 H 5.989784 0.000000 43 H 10.432952 7.587133 0.000000 44 H 5.409285 4.166864 9.274821 0.000000 45 H 11.589690 9.337787 2.281250 10.236684 0.000000 46 H 8.334647 7.935744 4.777580 7.401078 4.298872 47 H 13.105046 11.246548 4.716189 11.429262 2.459456 48 H 10.351872 10.136373 6.332087 8.995988 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628040 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1765782909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1223193852 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3150. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3092 1663. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001225 -0.000001759 -0.000001534 2 9 0.000000821 -0.000001192 0.000001001 3 9 -0.000000694 0.000000878 0.000002692 4 8 -0.000000617 0.000000771 0.000000483 5 7 0.000000395 -0.000000599 0.000002266 6 7 0.000000149 -0.000000156 -0.000001397 7 7 -0.000000223 0.000000170 0.000002653 8 7 0.000000239 -0.000000345 0.000003983 9 7 -0.000000757 0.000001255 -0.000003425 10 6 0.000000043 -0.000000032 0.000000699 11 6 0.000000180 -0.000000142 -0.000000569 12 6 0.000000515 -0.000000694 0.000001187 13 6 -0.000000165 0.000000291 0.000001055 14 6 -0.000000363 0.000000507 -0.000001279 15 6 0.000000403 -0.000000619 -0.000001011 16 6 0.000000225 -0.000000402 0.000001464 17 6 -0.000000864 0.000001112 0.000001458 18 6 0.000000485 -0.000000717 -0.000001859 19 6 0.000000085 -0.000000170 0.000001863 20 6 -0.000001007 0.000001317 0.000002038 21 6 0.000000692 -0.000000926 0.000003183 22 6 0.000001186 -0.000001564 -0.000001861 23 6 -0.000000477 0.000000728 0.000002105 24 6 0.000000284 -0.000000300 -0.000002197 25 6 -0.000000230 0.000000139 0.000003824 26 6 0.000000658 -0.000000769 -0.000002810 27 6 -0.000000375 0.000000623 -0.000001967 28 6 0.000000305 -0.000000364 -0.000003187 29 6 -0.000000541 0.000000969 -0.000002131 30 6 -0.000000209 0.000000543 -0.000002895 31 6 -0.000000867 0.000000811 -0.000003001 32 1 0.000000541 -0.000000731 -0.000000580 33 1 0.000000531 -0.000000787 0.000000890 34 1 0.000000919 -0.000001368 0.000001088 35 1 -0.000000738 0.000001074 -0.000001310 36 1 -0.000000586 0.000000837 -0.000000896 37 1 -0.000000225 0.000000356 -0.000002081 38 1 -0.000000583 0.000000834 0.000001295 39 1 -0.000001143 0.000001601 0.000001359 40 1 0.000000453 -0.000000681 0.000002010 41 1 -0.000001461 0.000001995 0.000002282 42 1 0.000000992 -0.000001508 0.000003129 43 1 0.000001569 -0.000002097 -0.000002219 44 1 -0.000000579 0.000000711 0.000004225 45 1 0.000001053 -0.000001459 -0.000003032 46 1 -0.000000648 0.000000951 -0.000001435 47 1 0.000000563 -0.000000753 -0.000003584 48 1 -0.000001162 0.000001660 -0.000001973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004225 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000039 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 8.64D-12 DEPred=-2.39D-12 R=-3.62D+00 Trust test=-3.62D+00 RLast= 4.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.61842106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190244D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00001 0.00001 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00001 -0.00001 3.13051 D88 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96782 0.00000 0.00000 0.00004 0.00004 -2.96777 D90 0.17581 0.00000 0.00000 0.00004 0.00004 0.17586 D91 0.18833 0.00000 0.00000 0.00005 0.00005 0.18838 D92 -2.95123 0.00000 0.00000 0.00005 0.00005 -2.95118 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02243 0.00000 0.00000 0.00001 0.00001 0.02244 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.449725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632936 2.627156 2 9 0 -3.562640 -1.018299 1.751374 3 9 0 -6.953621 -0.906247 -1.480877 4 8 0 -0.769911 0.275699 -1.203499 5 7 0 -2.138930 1.986191 0.764069 6 7 0 1.556361 -1.068371 0.257616 7 7 0 -1.855375 2.696711 -0.349267 8 7 0 -3.726534 3.486166 0.631549 9 7 0 8.613714 0.927789 -1.745948 10 6 0 -1.497854 -0.216116 -0.101705 11 6 0 -0.873062 -1.582484 0.305142 12 6 0 -1.381961 0.793743 1.068171 13 6 0 -2.971753 -0.418652 -0.466330 14 6 0 -0.802275 -2.536197 -0.888776 15 6 0 0.489346 -1.405881 0.914312 16 6 0 -3.934342 -0.803528 0.467703 17 6 0 -3.417785 -0.208116 -1.772174 18 6 0 2.655955 -0.964157 1.077936 19 6 0 -5.274489 -0.974043 0.158769 20 6 0 -4.752338 -0.368043 -2.134219 21 6 0 -3.261064 2.458897 1.325338 22 6 0 2.411908 -1.233597 2.402321 23 6 0 -5.660343 -0.748615 -1.156064 24 6 0 3.943098 -0.572114 0.491572 25 6 0 -2.836249 3.584667 -0.383322 26 6 0 5.139612 -0.645039 1.221757 27 6 0 3.982973 -0.109283 -0.832946 28 6 0 6.342528 -0.258819 0.652487 29 6 0 5.180505 0.278095 -1.414066 30 6 0 6.367931 0.206285 -0.671323 31 6 0 7.605665 0.603763 -1.263603 32 1 0 -1.531024 -2.008847 1.069243 33 1 0 -0.331470 1.063779 1.198724 34 1 0 -1.765585 0.383495 2.000908 35 1 0 -0.133809 -2.135213 -1.652082 36 1 0 -1.794024 -2.674822 -1.327282 37 1 0 -0.424462 -3.511216 -0.570286 38 1 0 -0.985479 1.225343 -1.277964 39 1 0 -2.686380 0.083312 -2.517775 40 1 0 -5.988714 -1.269645 0.918538 41 1 0 -5.088780 -0.202655 -3.151974 42 1 0 -3.687172 2.036035 2.224048 43 1 0 3.095208 -1.209243 3.239879 44 1 0 -2.900710 4.328100 -1.165741 45 1 0 5.137241 -1.017443 2.241144 46 1 0 3.057526 -0.055960 -1.396251 47 1 0 7.264155 -0.319566 1.222253 48 1 0 5.204166 0.637898 -2.437756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545664 4.266737 6.301763 0.000000 5 N 4.998362 3.468239 6.048738 2.944711 0.000000 6 N 2.562171 5.332729 8.687258 3.058255 4.820998 7 N 5.869816 4.596602 6.344601 2.787336 1.350837 8 N 7.094585 4.644468 5.845488 4.734567 2.188144 9 N 9.345230 12.817259 15.677241 9.421884 11.092329 10 C 3.815792 2.888035 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373411 2.395722 3.814246 12 C 3.593755 2.916440 6.358538 2.409037 1.444788 13 C 4.998385 2.372116 4.137913 2.423562 2.826791 14 C 3.952734 4.110234 6.391118 2.829640 4.997053 15 C 1.749183 4.155657 7.834815 2.983046 4.293782 16 C 5.235003 1.353550 3.594936 3.737816 3.330745 17 C 6.233255 3.618393 3.615851 2.751128 3.589287 18 C 2.536736 6.255188 9.944588 4.298691 5.638615 19 C 6.554717 2.338541 2.347876 4.869174 4.354435 20 C 7.394375 4.115342 2.358425 4.140093 4.557673 21 C 5.884009 3.516155 5.730097 4.167399 1.340768 22 C 1.712529 6.013761 10.143941 5.040227 5.810425 23 C 7.505944 3.595314 1.342728 4.996779 4.854526 24 C 3.975737 7.623798 11.078840 5.079813 6.603805 25 C 7.016594 5.125609 6.190775 3.986441 2.087555 26 C 4.702764 8.726340 12.394303 6.453842 7.753065 27 C 4.966844 8.027534 10.984720 4.782826 6.664770 28 C 6.077139 9.994834 13.481765 7.370019 8.774260 29 C 6.285550 9.388463 12.191971 5.954140 7.825343 30 C 6.759510 10.294917 13.392418 7.157989 8.808808 31 C 8.184058 11.681276 14.638994 8.382213 10.048865 32 H 2.797430 2.360922 6.092898 3.311163 4.052531 33 H 3.241606 3.883418 7.410409 2.565926 2.075255 34 H 3.293334 2.292750 6.379811 3.357263 2.058590 35 H 4.400721 4.958618 6.931775 2.533446 5.181145 36 H 4.822399 3.917932 5.456454 3.125653 5.120327 37 H 3.893441 4.631728 7.088368 3.854999 5.911124 38 H 5.145176 4.566463 6.340629 0.976647 2.465611 39 H 6.426977 4.495221 4.501526 2.331778 3.832904 40 H 6.972897 2.577328 2.611570 5.841835 5.044320 41 H 8.347082 5.199730 2.601008 4.762143 5.369177 42 H 5.780790 3.093200 5.749190 4.832937 2.128633 43 H 2.449401 6.824885 11.106589 6.073534 6.613368 44 H 7.958283 6.126312 6.627503 4.578611 3.128740 45 H 4.435312 8.713657 12.651275 6.959327 8.009134 46 H 4.893347 7.393256 10.047548 3.846612 5.986695 47 H 6.780768 10.862214 14.484346 8.413372 9.692495 48 H 7.109452 9.856404 12.292754 6.110988 8.123462 6 7 8 9 10 6 N 0.000000 7 N 5.117039 0.000000 8 N 6.985171 2.255322 0.000000 9 N 7.602970 10.708951 12.824957 0.000000 10 C 3.191188 2.945109 4.383100 10.308048 0.000000 11 C 2.483681 4.438997 5.825809 10.025336 1.556551 12 C 3.571863 2.419616 3.596777 10.385122 1.549792 13 C 4.631421 3.311418 4.125850 11.733430 1.531781 14 C 3.005311 5.365018 6.865241 10.069498 2.546780 15 C 1.297569 4.891381 6.464188 8.861623 2.529189 16 C 5.501100 4.152254 4.297849 12.858904 2.570166 17 C 5.440792 3.592187 4.418250 12.085030 2.544930 18 C 1.375824 5.982554 7.793638 6.859204 4.382379 19 C 6.832217 5.042110 4.744803 14.146629 3.860735 20 C 6.783142 4.579428 4.853521 13.434332 3.840034 21 C 6.065413 2.199277 1.324118 12.360722 3.507286 22 C 2.314956 6.420924 7.943064 7.768019 4.753068 23 C 7.360813 5.196054 4.986838 14.384263 4.326840 24 C 2.448983 6.709285 8.678277 5.391740 5.484767 25 C 6.430909 1.323533 1.353615 11.832895 4.039376 26 C 3.734763 7.909819 9.799170 4.832231 6.781701 27 C 2.828006 6.495680 8.631831 4.832479 5.530424 28 C 4.870183 8.771788 10.742968 3.509818 7.876688 29 C 4.212114 7.515790 9.685639 3.509868 6.824002 30 C 5.063484 8.598179 10.693611 2.592090 7.897687 31 C 6.457880 9.732816 11.845614 1.163535 9.213917 32 H 3.327939 4.925408 5.933550 10.929997 2.141519 33 H 2.999275 2.717541 4.209051 9.418381 2.165571 34 H 4.022724 3.298841 3.917529 11.048305 2.202770 35 H 2.764376 5.292315 7.051422 9.268763 2.819081 36 H 4.039514 5.460187 6.747547 11.021575 2.763149 37 H 3.252165 6.374536 7.830163 10.137829 3.497059 38 H 3.752343 1.945281 4.033726 9.615199 1.929745 39 H 5.199041 3.496119 4.751798 11.357860 2.709178 40 H 7.576641 5.867180 5.274235 15.005303 4.724261 41 H 7.518821 5.168791 5.456937 13.820751 4.711589 42 H 6.403033 3.227062 2.154178 12.973083 3.908251 43 H 3.358837 7.255806 8.682535 7.738171 5.766169 44 H 7.142361 2.102566 2.149672 12.020013 4.873404 45 H 4.093858 8.330777 10.071733 5.636195 7.082059 46 H 2.452294 5.727998 7.917203 5.653431 4.738458 47 H 5.836963 9.733110 11.645934 3.491050 8.862074 48 H 4.845912 7.644450 9.863603 3.491082 7.148674 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905659 3.060898 0.000000 15 C 1.502808 2.892025 3.854868 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827796 4.486792 17 C 3.560863 3.635363 1.395886 3.611267 4.890555 18 C 3.665174 4.403983 5.861180 4.277688 2.217225 19 C 4.445693 4.370795 2.449857 4.851636 5.829162 20 C 4.740689 4.792127 2.440265 4.674935 6.151902 21 C 4.803760 2.523866 3.402067 5.991570 5.401021 22 C 3.912916 4.503722 6.154439 4.781115 2.437232 23 C 5.074301 5.062672 2.795197 5.183409 6.522050 24 C 4.924530 5.527593 6.982571 5.318040 3.578027 25 C 5.570236 3.465695 4.006471 6.469738 6.135879 26 C 6.153960 6.680164 8.288253 6.583072 4.722115 27 C 5.200638 5.763004 6.971251 5.365783 4.115763 28 C 7.344213 7.806946 9.382597 7.655726 5.970263 29 C 6.562248 7.035151 8.236685 6.632483 5.501281 30 C 7.522310 7.964406 9.362813 7.679866 6.298498 31 C 8.895473 9.287124 10.656583 8.982945 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187975 2.617986 34 H 2.745413 1.088793 2.861040 4.219342 3.076894 35 H 2.163962 4.187653 3.522289 1.090995 2.739822 36 H 2.169374 4.235438 2.686743 1.093193 3.442199 37 H 2.165093 4.704680 4.007924 1.093087 2.733407 38 H 3.225330 2.418228 2.703101 3.786056 3.728877 39 H 3.745912 3.881396 2.131157 3.614598 4.907357 40 H 5.161784 5.049963 3.426966 5.636460 6.479494 41 H 5.623865 5.704642 3.426534 5.379741 7.006991 42 H 4.969416 2.862401 3.711529 6.238398 5.568258 43 H 4.949662 5.364076 7.153254 5.830692 3.498206 44 H 6.419490 4.448443 4.798528 7.183224 6.978369 45 H 6.339646 6.867041 8.569992 6.883376 4.849154 46 H 4.546926 5.148244 6.111343 4.615969 3.708980 47 H 8.285551 8.718860 10.374727 8.627699 6.868256 48 H 7.027538 7.462767 8.476348 6.967895 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620437 6.751670 0.000000 19 C 1.385825 2.786133 7.983540 0.000000 20 C 2.762021 1.392007 8.096671 2.428512 0.000000 21 C 3.439804 4.090489 6.840294 4.147269 4.709991 22 C 6.648503 7.243159 1.373373 8.011342 8.523837 23 C 2.370383 2.387634 8.613828 1.388700 1.387839 24 C 7.880874 7.709711 1.467739 9.232346 9.085539 25 C 4.602858 4.080723 7.279517 5.198145 4.728736 26 C 9.106610 9.076539 2.508201 10.473379 10.449400 27 C 8.053418 7.460774 2.478559 9.350503 8.835492 28 C 10.292954 10.057100 3.777476 11.649480 11.440004 29 C 9.369706 8.619468 3.758539 10.646528 9.979853 30 C 10.414121 9.856157 4.267154 11.731503 11.230774 31 C 11.753707 11.065001 5.695683 13.054155 12.426689 32 H 2.755101 3.856962 4.315350 3.989150 4.830245 33 H 4.123337 4.468702 3.612730 5.446803 5.718627 34 H 2.909166 4.161240 4.713604 4.189128 5.156043 35 H 4.550925 3.809544 4.075187 5.572619 4.968516 36 H 3.362242 2.986498 5.339828 4.149052 3.837186 37 H 4.552829 4.616816 4.323554 5.521914 5.572785 38 H 3.982394 2.866211 4.858416 5.029624 4.178669 39 H 3.355141 1.084345 6.524329 3.870426 2.149190 40 H 2.154289 3.869942 8.651533 1.083857 3.414797 41 H 3.846536 2.167049 8.857366 3.404489 1.084607 42 H 3.347978 4.591141 7.109851 3.980643 5.090055 43 H 7.567307 8.279011 2.219687 8.921905 9.548430 44 H 5.483624 4.605690 7.994910 5.958345 5.140061 45 H 9.245781 9.484208 2.740926 10.618017 10.833711 46 H 7.274572 6.487999 2.666023 8.525458 7.850858 47 H 11.234317 11.094271 4.655301 12.600672 12.476552 48 H 9.696996 8.688889 4.628180 10.915242 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853979 0.000000 23 C 4.711903 8.835076 0.000000 24 C 7.860162 2.536349 9.745355 0.000000 25 C 2.089819 7.649747 5.229720 8.000238 0.000000 26 C 8.956366 3.029933 11.059104 1.403614 9.169572 27 C 7.983095 3.768193 9.669887 1.403620 7.768476 28 C 10.003384 4.411562 12.148237 2.425141 10.004760 29 C 9.138945 4.951278 10.892414 2.426002 8.732937 30 C 10.088531 5.212549 12.075851 2.799651 9.808839 31 C 11.323866 6.617401 13.335196 4.228205 10.894689 32 H 4.797849 4.233772 4.857104 5.688929 5.924606 33 H 3.247293 3.775275 6.101368 4.631213 3.889944 34 H 2.645779 4.497507 5.139775 5.981668 4.132599 35 H 6.304807 4.871527 5.719377 4.864124 6.452128 36 H 5.961851 5.803184 4.322964 6.375279 6.415489 37 H 6.876187 4.697759 5.948912 5.370423 7.496881 38 H 3.671120 5.579707 5.075996 5.536513 3.129240 39 H 4.554468 7.206535 3.375028 7.309975 4.103394 40 H 4.637626 8.530730 2.164087 9.965427 5.932724 41 H 5.520029 9.390067 2.146722 9.746114 5.204147 42 H 1.080769 6.922504 4.803419 8.247723 3.149716 43 H 7.584386 1.081201 9.807965 2.945852 8.443420 44 H 3.135163 8.478647 5.778296 8.578839 1.081215 45 H 9.135380 2.738638 11.322594 2.164555 9.573076 46 H 7.325035 4.028995 8.748641 2.148145 7.001198 47 H 10.886263 5.076643 13.148503 3.409852 10.947103 48 H 9.441241 5.892839 11.027362 3.411068 8.806385 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451550 1.428555 32 H 6.810331 6.134397 8.076453 7.512759 8.386290 33 H 5.731781 4.911026 6.825678 6.150271 7.008162 34 H 7.024721 6.428023 8.244531 7.740887 8.563078 35 H 6.187773 4.660823 7.125646 5.841459 6.979765 36 H 7.661131 6.340351 8.715505 7.574385 8.680355 37 H 6.510400 5.573833 7.606931 6.818101 7.743812 38 H 6.874857 5.163795 7.721985 6.239804 7.448431 39 H 8.704065 6.881571 9.575426 7.946319 9.241485 40 H 11.149964 10.190617 12.375462 11.514685 12.545624 41 H 11.133069 9.363937 12.047899 10.426392 11.729326 42 H 9.279270 8.531045 10.408220 9.744841 10.622441 43 H 2.927581 4.311141 4.259459 5.312236 5.292631 44 H 9.750847 8.196720 10.477749 9.042689 10.155860 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323026 3.301018 0.000000 34 H 9.926020 2.578045 1.778475 0.000000 35 H 8.219025 3.061664 4.289488 4.727676 0.000000 36 H 9.955267 2.501205 4.743090 4.520062 1.775665 37 H 9.049678 2.483878 4.905978 4.855762 1.774301 38 H 8.613612 4.033235 2.566674 3.473943 3.486925 39 H 10.381233 4.310299 4.507692 4.621306 3.490974 40 H 13.895270 4.521076 6.125992 4.662533 6.452689 41 H 12.859439 5.808497 6.569964 6.159496 5.525956 42 H 11.905599 4.726904 3.641059 2.544244 6.711936 43 H 6.626656 5.172335 4.590758 5.263000 5.934244 44 H 11.147384 6.857703 4.779904 5.184215 7.047459 45 H 4.583086 6.842659 5.943477 7.047649 6.647600 46 H 4.597651 5.563022 4.412822 5.915760 3.817508 47 H 2.673696 8.957245 7.720603 9.090479 8.141759 48 H 2.673387 8.041585 6.636914 8.267037 6.066417 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983399 4.821882 0.000000 39 H 3.133828 4.672217 2.394668 0.000000 40 H 4.961214 6.180788 6.006825 4.954205 0.000000 41 H 4.505167 6.274356 4.731614 2.501102 4.303187 42 H 6.195815 7.016094 4.496717 5.224902 4.234261 43 H 6.849195 5.674903 6.556685 8.261237 9.376028 44 H 7.091669 8.242648 3.647986 4.460063 6.724190 45 H 7.970132 6.712346 7.409582 9.223233 11.207130 46 H 5.513686 4.974460 4.242831 5.854030 9.416248 47 H 9.700411 8.515554 8.757527 10.637823 13.290350 48 H 7.821888 7.237682 6.324706 7.910416 11.839932 41 42 43 44 45 41 H 0.000000 42 H 5.989812 0.000000 43 H 10.432961 7.587122 0.000000 44 H 5.409299 4.166864 9.274841 0.000000 45 H 11.589698 9.337789 2.281263 10.236716 0.000000 46 H 8.334650 7.935614 4.777571 7.400925 4.298872 47 H 13.105057 11.246511 4.716191 11.429252 2.459457 48 H 10.351878 10.136227 6.332076 8.995812 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1771954544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1229366111 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1275 578. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001318 -0.000001651 -0.000001162 2 9 0.000000895 -0.000001217 0.000001071 3 9 -0.000000638 0.000000901 0.000002676 4 8 -0.000000437 0.000000788 0.000000743 5 7 0.000000426 -0.000000426 0.000002420 6 7 0.000000066 -0.000000174 -0.000001392 7 7 -0.000000304 0.000000293 0.000002758 8 7 0.000000304 -0.000000554 0.000004173 9 7 -0.000000804 0.000001227 -0.000003385 10 6 -0.000000180 0.000000196 0.000000386 11 6 0.000000205 -0.000000436 -0.000000648 12 6 0.000000458 -0.000000834 0.000001238 13 6 -0.000000249 0.000000164 0.000001363 14 6 -0.000000406 0.000000716 -0.000001198 15 6 0.000000504 -0.000000633 -0.000001399 16 6 0.000000317 -0.000000289 0.000001114 17 6 -0.000000784 0.000001116 0.000001495 18 6 0.000000728 -0.000000613 -0.000001780 19 6 0.000000043 -0.000000184 0.000001820 20 6 -0.000000913 0.000001377 0.000001965 21 6 0.000000393 -0.000000950 0.000003144 22 6 0.000001064 -0.000001595 -0.000002064 23 6 -0.000000627 0.000000591 0.000002315 24 6 0.000000100 -0.000000288 -0.000002215 25 6 -0.000000029 0.000000235 0.000003407 26 6 0.000000439 -0.000000771 -0.000002779 27 6 -0.000000377 0.000000472 -0.000001737 28 6 0.000000395 -0.000000334 -0.000003137 29 6 -0.000000763 0.000000991 -0.000002319 30 6 -0.000000320 0.000000459 -0.000002702 31 6 -0.000000425 0.000000923 -0.000003227 32 1 0.000000499 -0.000000729 -0.000000572 33 1 0.000000597 -0.000000853 0.000000859 34 1 0.000000998 -0.000001303 0.000001150 35 1 -0.000000745 0.000001055 -0.000001326 36 1 -0.000000585 0.000000840 -0.000000886 37 1 -0.000000205 0.000000340 -0.000002082 38 1 -0.000000619 0.000000766 0.000001282 39 1 -0.000001223 0.000001612 0.000001304 40 1 0.000000456 -0.000000681 0.000001986 41 1 -0.000001455 0.000002005 0.000002284 42 1 0.000001082 -0.000001579 0.000003095 43 1 0.000001477 -0.000002141 -0.000002205 44 1 -0.000000612 0.000000751 0.000004249 45 1 0.000001107 -0.000001402 -0.000003079 46 1 -0.000000649 0.000000925 -0.000001446 47 1 0.000000594 -0.000000731 -0.000003579 48 1 -0.000001117 0.000001626 -0.000001976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004249 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000052 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -2.77D-11 DEPred=-2.45D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-4.77248462D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190240D-03 Quartic linear search produced a step of -0.21784. Iteration 1 RMS(Cart)= 0.00001421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 -0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 -0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 -0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 -0.00000 0.00000 0.00000 2.09164 A4 1.91267 0.00000 -0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 -0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 -0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 -0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94106 0.00000 -0.00000 0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 -0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 -0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 0.00000 -0.00000 0.00000 0.00000 1.90175 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 -0.00000 -0.00000 0.00000 0.00000 1.89988 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 -0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 -0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 -0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 -0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 0.00000 -0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 -0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 0.00000 0.00000 -0.00000 0.00000 2.17841 A39 2.08190 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0.00000 0.00000 1.92151 A58 2.10887 -0.00000 -0.00000 -0.00000 -0.00000 2.10887 A59 2.25274 0.00000 0.00000 -0.00000 0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 -0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 -0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08286 -0.00000 -0.00000 -0.00000 -0.00000 2.08286 A65 2.07581 -0.00000 -0.00000 0.00000 -0.00000 2.07581 A66 2.00349 -0.00000 -0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 -0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 0.00000 2.10808 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07533 -0.00000 -0.00000 -0.00000 -0.00000 2.07533 A72 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A73 2.07375 -0.00000 -0.00000 0.00000 -0.00000 2.07375 A74 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 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0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 -0.00000 -0.00000 0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.029230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632913 2.627160 2 9 0 -3.562642 -1.018311 1.751369 3 9 0 -6.953615 -0.906258 -1.480890 4 8 0 -0.769909 0.275712 -1.203490 5 7 0 -2.138942 1.986191 0.764080 6 7 0 1.556365 -1.068367 0.257617 7 7 0 -1.855384 2.696718 -0.349252 8 7 0 -3.726555 3.486157 0.631555 9 7 0 8.613725 0.927753 -1.745962 10 6 0 -1.497855 -0.216109 -0.101701 11 6 0 -0.873059 -1.582477 0.305144 12 6 0 -1.381969 0.793745 1.068180 13 6 0 -2.971752 -0.418650 -0.466331 14 6 0 -0.802269 -2.536187 -0.888777 15 6 0 0.489349 -1.405872 0.914313 16 6 0 -3.934341 -0.803534 0.467698 17 6 0 -3.417781 -0.208109 -1.772175 18 6 0 2.655957 -0.964146 1.077937 19 6 0 -5.274487 -0.974054 0.158760 20 6 0 -4.752332 -0.368039 -2.134224 21 6 0 -3.261083 2.458887 1.325342 22 6 0 2.411908 -1.233575 2.402324 23 6 0 -5.660339 -0.748621 -1.156073 24 6 0 3.943102 -0.572112 0.491571 25 6 0 -2.836264 3.584668 -0.383309 26 6 0 5.139614 -0.645033 1.221757 27 6 0 3.982979 -0.109294 -0.832951 28 6 0 6.342532 -0.258823 0.652484 29 6 0 5.180512 0.278075 -1.414075 30 6 0 6.367938 0.206269 -0.671331 31 6 0 7.605674 0.603736 -1.263614 32 1 0 -1.531020 -2.008844 1.069243 33 1 0 -0.331479 1.063785 1.198737 34 1 0 -1.765594 0.383493 2.000915 35 1 0 -0.133805 -2.135199 -1.652082 36 1 0 -1.794019 -2.674813 -1.327283 37 1 0 -0.424454 -3.511206 -0.570290 38 1 0 -0.985480 1.225356 -1.277952 39 1 0 -2.686376 0.083326 -2.517773 40 1 0 -5.988712 -1.269663 0.918526 41 1 0 -5.088773 -0.202648 -3.151979 42 1 0 -3.687195 2.036018 2.224048 43 1 0 3.095207 -1.209215 3.239883 44 1 0 -2.900724 4.328104 -1.165725 45 1 0 5.137243 -1.017427 2.241147 46 1 0 3.057533 -0.055974 -1.396257 47 1 0 7.264159 -0.319567 1.222252 48 1 0 5.204175 0.637867 -2.437769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454871 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545655 4.266737 6.301764 0.000000 5 N 4.998350 3.468241 6.048738 2.944710 0.000000 6 N 2.562172 5.332732 8.687258 3.058256 4.821008 7 N 5.869802 4.596605 6.344604 2.787337 1.350837 8 N 7.094574 4.644467 5.845481 4.734564 2.188144 9 N 9.345231 12.817269 15.677242 9.421890 11.092359 10 C 3.815786 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105432 6.373410 2.395722 3.814246 12 C 3.593744 2.916441 6.358538 2.409037 1.444788 13 C 4.998381 2.372116 4.137913 2.423562 2.826790 14 C 3.952740 4.110228 6.391113 2.829641 4.997052 15 C 1.749184 4.155658 7.834815 2.983043 4.293783 16 C 5.235001 1.353551 3.594936 3.737816 3.330746 17 C 6.233252 3.618393 3.615851 2.751130 3.589285 18 C 2.536736 6.255192 9.944588 4.298688 5.638622 19 C 6.554717 2.338541 2.347876 4.869175 4.354436 20 C 7.394373 4.115342 2.358425 4.140094 4.557672 21 C 5.883999 3.516154 5.730090 4.167397 1.340768 22 C 1.712529 6.013762 10.143941 5.040219 5.810420 23 C 7.505943 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623803 11.078840 5.079813 6.603819 25 C 7.016581 5.125611 6.190774 3.986440 2.087555 26 C 4.702765 8.726345 12.394303 6.453841 7.753077 27 C 4.966844 8.027541 10.984720 4.782831 6.664794 28 C 6.077139 9.994841 13.481765 7.370019 8.774277 29 C 6.285550 9.388471 12.191971 5.954147 7.825371 30 C 6.759511 10.294925 13.392419 7.157993 8.808832 31 C 8.184059 11.681286 14.638995 8.382219 10.048893 32 H 2.797432 2.360919 6.092899 3.311163 4.052530 33 H 3.241591 3.883418 7.410409 2.565925 2.075255 34 H 3.293325 2.292751 6.379811 3.357263 2.058590 35 H 4.400725 4.958613 6.931769 2.533448 5.181146 36 H 4.822404 3.917924 5.456448 3.125656 5.120326 37 H 3.893452 4.631722 7.088363 3.855000 5.911124 38 H 5.145165 4.566463 6.340631 0.976647 2.465611 39 H 6.426973 4.495221 4.501525 2.331780 3.832901 40 H 6.972898 2.577328 2.611570 5.841835 5.044321 41 H 8.347080 5.199730 2.601008 4.762145 5.369174 42 H 5.780781 3.093196 5.749179 4.832933 2.128633 43 H 2.449400 6.824886 11.106589 6.073524 6.613361 44 H 7.958270 6.126314 6.627503 4.578611 3.128740 45 H 4.435313 8.713661 12.651276 6.959323 8.009140 46 H 4.893347 7.393264 10.047548 3.846620 5.986722 47 H 6.780769 10.862220 14.484346 8.413372 9.692510 48 H 7.109452 9.856413 12.292754 6.110997 8.123496 6 7 8 9 10 6 N 0.000000 7 N 5.117048 0.000000 8 N 6.985181 2.255322 0.000000 9 N 7.602970 10.708981 12.824996 0.000000 10 C 3.191192 2.945110 4.383098 10.308058 0.000000 11 C 2.483680 4.438998 5.825807 10.025336 1.556551 12 C 3.571873 2.419616 3.596777 10.385146 1.549792 13 C 4.631423 3.311420 4.125845 11.733436 1.531781 14 C 3.005307 5.365019 6.865237 10.069488 2.546780 15 C 1.297568 4.891381 6.464189 8.861623 2.529189 16 C 5.501102 4.152257 4.297845 12.858911 2.570165 17 C 5.440793 3.592188 4.418242 12.085032 2.544930 18 C 1.375824 5.982558 7.793646 6.859204 4.382380 19 C 6.832218 5.042114 4.744799 14.146634 3.860735 20 C 6.783142 4.579429 4.853512 13.434333 3.840033 21 C 6.065424 2.199277 1.324117 12.360758 3.507283 22 C 2.314956 6.420916 7.943062 7.768021 4.753065 23 C 7.360813 5.196057 4.986831 14.384265 4.326840 24 C 2.448983 6.709297 8.678293 5.391741 5.484771 25 C 6.430918 1.323533 1.353615 11.832931 4.039375 26 C 3.734763 7.909828 9.799185 4.832231 6.781704 27 C 2.828005 6.495703 8.631857 4.832480 5.530432 28 C 4.870183 8.771803 10.742989 3.509818 7.876692 29 C 4.212114 7.515818 9.685671 3.509869 6.824011 30 C 5.063484 8.598203 10.693641 2.592090 7.897694 31 C 6.457880 9.732844 11.845650 1.163535 9.213925 32 H 3.327939 4.925409 5.933547 10.929996 2.141520 33 H 2.999289 2.717541 4.209052 9.418409 2.165571 34 H 4.022735 3.298841 3.917529 11.048329 2.202771 35 H 2.764372 5.292318 7.051418 9.268752 2.819081 36 H 4.039511 5.460189 6.747540 11.021565 2.763149 37 H 3.252158 6.374538 7.830159 10.137812 3.497060 38 H 3.752347 1.945283 4.033724 9.615214 1.929745 39 H 5.199041 3.496119 4.751789 11.357862 2.709179 40 H 7.576642 5.867183 5.274233 15.005309 4.724261 41 H 7.518820 5.168791 5.456927 13.820750 4.711589 42 H 6.403044 3.227062 2.154179 12.973120 3.908247 43 H 3.358837 7.255794 8.682530 7.738173 5.766165 44 H 7.142370 2.102567 2.149672 12.020050 4.873404 45 H 4.093859 8.330779 10.071741 5.636195 7.082060 46 H 2.452293 5.728026 7.917232 5.653431 4.738467 47 H 5.836963 9.733122 11.645954 3.491050 8.862078 48 H 4.845911 7.644485 9.863642 3.491083 7.148685 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060896 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827791 4.486792 17 C 3.560864 3.635362 1.395886 3.611266 4.890554 18 C 3.665174 4.403990 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851631 5.829162 20 C 4.740689 4.792127 2.440265 4.674933 6.151901 21 C 4.803758 2.523866 3.402062 5.991565 5.401023 22 C 3.912916 4.503718 6.154437 4.781117 2.437232 23 C 5.074300 5.062672 2.795197 5.183404 6.522050 24 C 4.924530 5.527606 6.982573 5.318035 3.578027 25 C 5.570236 3.465696 4.006470 6.469737 6.135879 26 C 6.153960 6.680174 8.288254 6.583069 4.722115 27 C 5.200638 5.763024 6.971255 5.365774 4.115762 28 C 7.344213 7.806960 9.382600 7.655721 5.970262 29 C 6.562247 7.035174 8.236690 6.632472 5.501280 30 C 7.522310 7.964426 9.362818 7.679858 6.298498 31 C 8.895473 9.287146 10.656588 8.982935 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617987 34 H 2.745414 1.088793 2.861040 4.219342 3.076897 35 H 2.163962 4.187655 3.522285 1.090995 2.739822 36 H 2.169374 4.235437 2.686740 1.093193 3.442199 37 H 2.165093 4.704681 4.007922 1.093087 2.733407 38 H 3.225330 2.418228 2.703102 3.786057 3.728875 39 H 3.745914 3.881395 2.131157 3.614600 4.907357 40 H 5.161782 5.049963 3.426966 5.636454 6.479494 41 H 5.623865 5.704641 3.426534 5.379739 7.006990 42 H 4.969412 2.862400 3.711521 6.238391 5.568260 43 H 4.949662 5.364070 7.153252 5.830695 3.498206 44 H 6.419490 4.448443 4.798528 7.183224 6.978369 45 H 6.339647 6.867047 8.569993 6.883376 4.849155 46 H 4.546925 5.148267 6.111348 4.615958 3.708979 47 H 8.285550 8.718872 10.374729 8.627694 6.868256 48 H 7.027537 7.462793 8.476354 6.967881 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620440 6.751669 0.000000 19 C 1.385825 2.786133 7.983541 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439800 4.090481 6.840303 4.147264 4.709982 22 C 6.648504 7.243156 1.373373 8.011343 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880878 7.709711 1.467739 9.232349 9.085539 25 C 4.602859 4.080719 7.279522 5.198146 4.728733 26 C 9.106613 9.076539 2.508201 10.473382 10.449399 27 C 8.053423 7.460775 2.478558 9.350507 8.835492 28 C 10.292958 10.057100 3.777476 11.649483 11.440004 29 C 9.369712 8.619470 3.758539 10.646532 9.979853 30 C 10.414127 9.856159 4.267155 11.731507 11.230774 31 C 11.753714 11.065003 5.695683 13.054160 12.426690 32 H 2.755101 3.856964 4.315350 3.989150 4.830248 33 H 4.123337 4.468701 3.612738 5.446803 5.718626 34 H 2.909166 4.161240 4.713612 4.189128 5.156042 35 H 4.550920 3.809541 4.075186 5.572613 4.968512 36 H 3.362235 2.986497 5.339827 4.149044 3.837184 37 H 4.552825 4.616815 4.323551 5.521908 5.572783 38 H 3.982395 2.866211 4.858415 5.029625 4.178670 39 H 3.355141 1.084345 6.524327 3.870426 2.149189 40 H 2.154289 3.869942 8.651535 1.083857 3.414797 41 H 3.846536 2.167049 8.857364 3.404489 1.084607 42 H 3.347970 4.591131 7.109861 3.980634 5.090043 43 H 7.567307 8.279007 2.219687 8.921905 9.548428 44 H 5.483626 4.605688 7.994914 5.958347 5.140059 45 H 9.245784 9.484208 2.740926 10.618020 10.833710 46 H 7.274577 6.488001 2.666023 8.525462 7.850858 47 H 11.234321 11.094272 4.655301 12.600675 12.476551 48 H 9.697002 8.688891 4.628180 10.915247 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853978 0.000000 23 C 4.711896 8.835075 0.000000 24 C 7.860179 2.536349 9.745356 0.000000 25 C 2.089819 7.649741 5.229719 8.000252 0.000000 26 C 8.956382 3.029934 11.059105 1.403614 9.169583 27 C 7.983121 3.768193 9.669888 1.403619 7.768501 28 C 10.003405 4.411563 12.148239 2.425141 10.004778 29 C 9.138976 4.951278 10.892416 2.426002 8.732968 30 C 10.088560 5.212550 12.075853 2.799651 9.808866 31 C 11.323899 6.617402 13.335199 4.228206 10.894721 32 H 4.797846 4.233772 4.857105 5.688929 5.924605 33 H 3.247294 3.775270 6.101368 4.631229 3.889945 34 H 2.645779 4.497507 5.139775 5.981681 4.132600 35 H 6.304804 4.871529 5.719371 4.864119 6.452128 36 H 5.961844 5.803185 4.322958 6.375275 6.415487 37 H 6.876184 4.697764 5.948908 5.370416 7.496880 38 H 3.671119 5.579698 5.075997 5.536517 3.129240 39 H 4.554461 7.206531 3.375028 7.309974 4.103388 40 H 4.637623 8.530732 2.164087 9.965430 5.932726 41 H 5.520020 9.390064 2.146722 9.746112 5.204142 42 H 1.080769 6.922505 4.803408 8.247741 3.149717 43 H 7.584383 1.081201 9.807964 2.945853 8.443411 44 H 3.135163 8.478639 5.778296 8.578852 1.081215 45 H 9.135390 2.738640 11.322594 2.164555 9.573080 46 H 7.325062 4.028995 8.748642 2.148144 7.001227 47 H 10.886283 5.076644 13.148504 3.409853 10.947119 48 H 9.441278 5.892839 11.027364 3.411068 8.806424 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810330 6.134396 8.076452 7.512758 8.386289 33 H 5.731793 4.911051 6.825695 6.150299 7.008186 34 H 7.024732 6.428042 8.244547 7.740908 8.563098 35 H 6.187770 4.660813 7.125641 5.841447 6.979756 36 H 7.661128 6.340343 8.715500 7.574375 8.680348 37 H 6.510395 5.573819 7.606923 6.818084 7.743798 38 H 6.874859 5.163807 7.721990 6.239818 7.448441 39 H 8.704063 6.881571 9.575426 7.946320 9.241486 40 H 11.149967 10.190621 12.375466 11.514690 12.545629 41 H 11.133067 9.363935 12.047897 10.426390 11.729324 42 H 9.279288 8.531071 10.408243 9.744872 10.622471 43 H 2.927582 4.311142 4.259460 5.312237 5.292632 44 H 9.750857 8.196744 10.477766 9.042721 10.155887 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323053 3.301017 0.000000 34 H 9.926042 2.578044 1.778475 0.000000 35 H 8.219015 3.061664 4.289492 4.727677 0.000000 36 H 9.955257 2.501204 4.743091 4.520061 1.775665 37 H 9.049662 2.483878 4.905980 4.855763 1.774301 38 H 8.613625 4.033235 2.566673 3.473943 3.486926 39 H 10.381234 4.310302 4.507691 4.621307 3.490973 40 H 13.895275 4.521076 6.125992 4.662533 6.452683 41 H 12.859438 5.808499 6.569964 6.159496 5.525952 42 H 11.905633 4.726898 3.641061 2.544243 6.711931 43 H 6.626658 5.172336 4.590750 5.262998 5.934247 44 H 11.147417 6.857703 4.779904 5.184215 7.047459 45 H 4.583086 6.842660 5.943483 7.047656 6.647601 46 H 4.597651 5.563021 4.412851 5.915781 3.817494 47 H 2.673696 8.957245 7.720617 9.090492 8.141755 48 H 2.673387 8.041583 6.636946 8.267062 6.066402 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983401 4.821882 0.000000 39 H 3.133831 4.672220 2.394668 0.000000 40 H 4.961205 6.180781 6.006826 4.954205 0.000000 41 H 4.505166 6.274355 4.731615 2.501101 4.303187 42 H 6.195805 7.016088 4.496714 5.224893 4.234253 43 H 6.849198 5.674909 6.556674 8.261232 9.376030 44 H 7.091668 8.242648 3.647986 4.460058 6.724193 45 H 7.970132 6.712346 7.409580 9.223231 11.207133 46 H 5.513676 4.974442 4.242847 5.854032 9.416252 47 H 9.700407 8.515546 8.757531 10.637822 13.290354 48 H 7.821876 7.237662 6.324725 7.910418 11.839937 41 42 43 44 45 41 H 0.000000 42 H 5.989800 0.000000 43 H 10.432957 7.587122 0.000000 44 H 5.409296 4.166864 9.274830 0.000000 45 H 11.589697 9.337801 2.281265 10.236719 0.000000 46 H 8.334648 7.935640 4.777571 7.400954 4.298872 47 H 13.105055 11.246533 4.716193 11.429266 2.459457 48 H 10.351876 10.136262 6.332077 8.995851 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1770757334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228168622 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 122. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001253 -0.000001677 -0.000001376 2 9 0.000000859 -0.000001194 0.000001055 3 9 -0.000000620 0.000000894 0.000002702 4 8 -0.000000552 0.000000785 0.000000627 5 7 0.000000547 -0.000000433 0.000002253 6 7 0.000000078 -0.000000191 -0.000001378 7 7 -0.000000284 0.000000208 0.000002680 8 7 0.000000229 -0.000000410 0.000004059 9 7 -0.000000824 0.000001233 -0.000003378 10 6 -0.000000005 0.000000065 0.000000557 11 6 0.000000200 -0.000000282 -0.000000551 12 6 0.000000414 -0.000000782 0.000001215 13 6 -0.000000149 0.000000252 0.000001176 14 6 -0.000000382 0.000000625 -0.000001261 15 6 0.000000434 -0.000000602 -0.000001219 16 6 0.000000218 -0.000000386 0.000001346 17 6 -0.000000875 0.000001121 0.000001420 18 6 0.000000603 -0.000000618 -0.000001820 19 6 0.000000052 -0.000000167 0.000001822 20 6 -0.000000976 0.000001330 0.000002037 21 6 0.000000467 -0.000000942 0.000003196 22 6 0.000001175 -0.000001646 -0.000001978 23 6 -0.000000561 0.000000681 0.000002157 24 6 0.000000210 -0.000000325 -0.000002205 25 6 -0.000000069 0.000000105 0.000003688 26 6 0.000000505 -0.000000732 -0.000002796 27 6 -0.000000371 0.000000499 -0.000001858 28 6 0.000000352 -0.000000412 -0.000003051 29 6 -0.000000757 0.000000995 -0.000002270 30 6 -0.000000361 0.000000470 -0.000002751 31 6 -0.000000436 0.000000942 -0.000003222 32 1 0.000000536 -0.000000754 -0.000000584 33 1 0.000000548 -0.000000809 0.000000848 34 1 0.000000969 -0.000001337 0.000001144 35 1 -0.000000747 0.000001068 -0.000001328 36 1 -0.000000595 0.000000830 -0.000000891 37 1 -0.000000211 0.000000358 -0.000002079 38 1 -0.000000596 0.000000806 0.000001277 39 1 -0.000001171 0.000001598 0.000001334 40 1 0.000000455 -0.000000676 0.000001998 41 1 -0.000001453 0.000001995 0.000002292 42 1 0.000001032 -0.000001536 0.000003145 43 1 0.000001535 -0.000002128 -0.000002199 44 1 -0.000000595 0.000000719 0.000004237 45 1 0.000001080 -0.000001422 -0.000003052 46 1 -0.000000637 0.000000953 -0.000001434 47 1 0.000000599 -0.000000737 -0.000003592 48 1 -0.000001120 0.000001662 -0.000001988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004237 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000029 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= -1.50D-11 DEPred=-1.03D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 3.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-9.22060687D-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= 1.87190242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 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A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 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2.10887 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07533 -0.00000 0.00000 -0.00000 -0.00000 2.07533 A72 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A73 2.07375 -0.00000 0.00000 -0.00000 -0.00000 2.07375 A74 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 -0.00000 0.00000 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D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.514836D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632929 2.627157 2 9 0 -3.562641 -1.018298 1.751373 3 9 0 -6.953619 -0.906249 -1.480882 4 8 0 -0.769910 0.275705 -1.203495 5 7 0 -2.138933 1.986191 0.764075 6 7 0 1.556363 -1.068370 0.257615 7 7 0 -1.855377 2.696715 -0.349258 8 7 0 -3.726544 3.486159 0.631552 9 7 0 8.613718 0.927778 -1.745953 10 6 0 -1.497854 -0.216113 -0.101703 11 6 0 -0.873061 -1.582482 0.305142 12 6 0 -1.381962 0.793743 1.068175 13 6 0 -2.971753 -0.418650 -0.466330 14 6 0 -0.802274 -2.536192 -0.888778 15 6 0 0.489347 -1.405879 0.914311 16 6 0 -3.934342 -0.803527 0.467702 17 6 0 -3.417783 -0.208114 -1.772174 18 6 0 2.655956 -0.964154 1.077936 19 6 0 -5.274488 -0.974044 0.158766 20 6 0 -4.752335 -0.368042 -2.134221 21 6 0 -3.261073 2.458890 1.325340 22 6 0 2.411908 -1.233592 2.402321 23 6 0 -5.660342 -0.748615 -1.156067 24 6 0 3.943099 -0.572114 0.491571 25 6 0 -2.836255 3.584666 -0.383315 26 6 0 5.139611 -0.645031 1.221759 27 6 0 3.982976 -0.109294 -0.832950 28 6 0 6.342528 -0.258814 0.652488 29 6 0 5.180508 0.278082 -1.414072 30 6 0 6.367933 0.206280 -0.671326 31 6 0 7.605668 0.603755 -1.263607 32 1 0 -1.531023 -2.008846 1.069242 33 1 0 -0.331471 1.063780 1.198728 34 1 0 -1.765585 0.383494 2.000912 35 1 0 -0.133809 -2.135206 -1.652084 36 1 0 -1.794023 -2.674817 -1.327284 37 1 0 -0.424460 -3.511212 -0.570292 38 1 0 -0.985478 1.225349 -1.277959 39 1 0 -2.686378 0.083315 -2.517775 40 1 0 -5.988714 -1.269646 0.918535 41 1 0 -5.088776 -0.202655 -3.151976 42 1 0 -3.687182 2.036022 2.224047 43 1 0 3.095207 -1.209237 3.239880 44 1 0 -2.900716 4.328101 -1.165732 45 1 0 5.137240 -1.017426 2.241149 46 1 0 3.057530 -0.055977 -1.396257 47 1 0 7.264154 -0.319555 1.222257 48 1 0 5.204171 0.637876 -2.437765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771106 4.686017 0.000000 4 O 4.545660 4.266737 6.301763 0.000000 5 N 4.998357 3.468236 6.048739 2.944711 0.000000 6 N 2.562172 5.332731 8.687257 3.058255 4.821001 7 N 5.869810 4.596599 6.344603 2.787337 1.350837 8 N 7.094580 4.644459 5.845480 4.734564 2.188144 9 N 9.345231 12.817263 15.677241 9.421885 11.092339 10 C 3.815789 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105435 6.373410 2.395722 3.814246 12 C 3.593750 2.916439 6.358539 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826791 14 C 3.952736 4.110235 6.391115 2.829639 4.997052 15 C 1.749183 4.155659 7.834815 2.983045 4.293782 16 C 5.235002 1.353551 3.594936 3.737816 3.330744 17 C 6.233253 3.618393 3.615851 2.751129 3.589289 18 C 2.536736 6.255190 9.944588 4.298689 5.638617 19 C 6.554717 2.338541 2.347876 4.869174 4.354434 20 C 7.394373 4.115342 2.358425 4.140093 4.557675 21 C 5.884005 3.516146 5.730090 4.167397 1.340768 22 C 1.712529 6.013762 10.143940 5.040224 5.810422 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623800 11.078839 5.079813 6.603809 25 C 7.016588 5.125604 6.190772 3.986440 2.087555 26 C 4.702764 8.726341 12.394302 6.453840 7.753065 27 C 4.966844 8.027537 10.984719 4.782829 6.664782 28 C 6.077139 9.994836 13.481764 7.370017 8.774262 29 C 6.285550 9.388466 12.191970 5.954143 7.825355 30 C 6.759511 10.294920 13.392417 7.157990 8.808815 31 C 8.184059 11.681280 14.638994 8.382215 10.048874 32 H 2.797431 2.360924 6.092897 3.311163 4.052531 33 H 3.241601 3.883417 7.410409 2.565924 2.075255 34 H 3.293328 2.292750 6.379814 3.357263 2.058590 35 H 4.400723 4.958618 6.931772 2.533446 5.181145 36 H 4.822401 3.917932 5.456450 3.125654 5.120326 37 H 3.893446 4.631730 7.088365 3.854999 5.911124 38 H 5.145172 4.566462 6.340630 0.976646 2.465612 39 H 6.426974 4.495221 4.501525 2.331779 3.832907 40 H 6.972897 2.577328 2.611570 5.841835 5.044318 41 H 8.347080 5.199730 2.601008 4.762144 5.369179 42 H 5.780785 3.093187 5.749180 4.832933 2.128633 43 H 2.449400 6.824885 11.106588 6.073530 6.613364 44 H 7.958278 6.126307 6.627500 4.578611 3.128740 45 H 4.435313 8.713657 12.651275 6.959323 8.009130 46 H 4.893347 7.393261 10.047548 3.846617 5.986711 47 H 6.780769 10.862215 14.484345 8.413370 9.692494 48 H 7.109452 9.856408 12.292754 6.110992 8.123478 6 7 8 9 10 6 N 0.000000 7 N 5.117043 0.000000 8 N 6.985175 2.255322 0.000000 9 N 7.602970 10.708961 12.824972 0.000000 10 C 3.191189 2.945109 4.383097 10.308051 0.000000 11 C 2.483680 4.438998 5.825806 10.025336 1.556551 12 C 3.571866 2.419616 3.596777 10.385129 1.549792 13 C 4.631421 3.311419 4.125843 11.733432 1.531781 14 C 3.005309 5.365018 6.865236 10.069495 2.546780 15 C 1.297568 4.891381 6.464188 8.861623 2.529189 16 C 5.501101 4.152253 4.297840 12.858907 2.570166 17 C 5.440792 3.592190 4.418244 12.085030 2.544930 18 C 1.375824 5.982555 7.793641 6.859204 4.382379 19 C 6.832217 5.042111 4.744793 14.146631 3.860735 20 C 6.783141 4.579431 4.853515 13.434332 3.840033 21 C 6.065417 2.199277 1.324117 12.360736 3.507282 22 C 2.314956 6.420921 7.943064 7.768021 4.753067 23 C 7.360813 5.196056 4.986829 14.384264 4.326840 24 C 2.448983 6.709289 8.678283 5.391741 5.484768 25 C 6.430912 1.323533 1.353615 11.832908 4.039374 26 C 3.734764 7.909818 9.799172 4.832231 6.781701 27 C 2.828005 6.495691 8.631845 4.832480 5.530427 28 C 4.870183 8.771789 10.742973 3.509818 7.876688 29 C 4.212114 7.515802 9.685655 3.509869 6.824006 30 C 5.063484 8.598187 10.693622 2.592090 7.897689 31 C 6.457880 9.732825 11.845628 1.163535 9.213919 32 H 3.327939 4.925409 5.933546 10.929998 2.141520 33 H 2.999279 2.717540 4.209053 9.418389 2.165571 34 H 4.022727 3.298841 3.917529 11.048311 2.202771 35 H 2.764375 5.292316 7.051417 9.268760 2.819081 36 H 4.039513 5.460188 6.747540 11.021572 2.763149 37 H 3.252163 6.374537 7.830158 10.137824 3.497059 38 H 3.752345 1.945283 4.033724 9.615203 1.929745 39 H 5.199040 3.496124 4.751794 11.357860 2.709178 40 H 7.576642 5.867179 5.274225 15.005305 4.724261 41 H 7.518820 5.168795 5.456932 13.820750 4.711589 42 H 6.403036 3.227062 2.154179 12.973097 3.908246 43 H 3.358837 7.255801 8.682534 7.738173 5.766167 44 H 7.142365 2.102566 2.149672 12.020027 4.873403 45 H 4.093860 8.330771 10.071730 5.636195 7.082057 46 H 2.452292 5.728016 7.917221 5.653431 4.738463 47 H 5.836964 9.733108 11.645936 3.491050 8.862074 48 H 4.845911 7.644468 9.863624 3.491083 7.148679 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060897 0.000000 15 C 1.502808 2.892025 3.854867 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827795 4.486793 17 C 3.560862 3.635364 1.395886 3.611264 4.890553 18 C 3.665174 4.403985 5.861180 4.277688 2.217225 19 C 4.445693 4.370796 2.449857 4.851635 5.829162 20 C 4.740687 4.792128 2.440265 4.674932 6.151900 21 C 4.803757 2.523866 3.402061 5.991565 5.401021 22 C 3.912916 4.503719 6.154437 4.781116 2.437232 23 C 5.074300 5.062673 2.795197 5.183406 6.522050 24 C 4.924530 5.527596 6.982571 5.318038 3.578027 25 C 5.570235 3.465695 4.006468 6.469736 6.135878 26 C 6.153961 6.680163 8.288252 6.583074 4.722115 27 C 5.200637 5.763013 6.971252 5.365777 4.115762 28 C 7.344214 7.806947 9.382597 7.655726 5.970263 29 C 6.562247 7.035160 8.236686 6.632477 5.501280 30 C 7.522310 7.964412 9.362814 7.679863 6.298498 31 C 8.895473 9.287131 10.656584 8.982942 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187976 2.617987 34 H 2.745414 1.088793 2.861042 4.219342 3.076894 35 H 2.163962 4.187654 3.522287 1.090995 2.739822 36 H 2.169374 4.235437 2.686741 1.093193 3.442199 37 H 2.165092 4.704681 4.007923 1.093087 2.733407 38 H 3.225331 2.418228 2.703102 3.786056 3.728876 39 H 3.745911 3.881397 2.131157 3.614594 4.907355 40 H 5.161784 5.049963 3.426966 5.636460 6.479494 41 H 5.623863 5.704643 3.426534 5.379736 7.006989 42 H 4.969411 2.862400 3.711521 6.238391 5.568257 43 H 4.949662 5.364073 7.153253 5.830694 3.498206 44 H 6.419489 4.448442 4.798526 7.183222 6.978369 45 H 6.339648 6.867037 8.569991 6.883380 4.849155 46 H 4.546924 5.148256 6.111345 4.615960 3.708979 47 H 8.285551 8.718859 10.374726 8.627700 6.868256 48 H 7.027537 7.462778 8.476351 6.967887 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620438 6.751668 0.000000 19 C 1.385825 2.786133 7.983540 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439796 4.090484 6.840297 4.147260 4.709985 22 C 6.648503 7.243157 1.373373 8.011342 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880875 7.709710 1.467739 9.232347 9.085538 25 C 4.602854 4.080721 7.279519 5.198141 4.728735 26 C 9.106610 9.076538 2.508201 10.473379 10.449398 27 C 8.053420 7.460774 2.478558 9.350505 8.835492 28 C 10.292954 10.057099 3.777476 11.649480 11.440003 29 C 9.369708 8.619468 3.758539 10.646529 9.979852 30 C 10.414123 9.856157 4.267155 11.731504 11.230773 31 C 11.753710 11.065001 5.695684 13.054157 12.426688 32 H 2.755102 3.856961 4.315350 3.989150 4.830245 33 H 4.123337 4.468702 3.612731 5.446803 5.718627 34 H 2.909168 4.161243 4.713604 4.189131 5.156046 35 H 4.550924 3.809540 4.075187 5.572618 4.968512 36 H 3.362241 2.986494 5.339828 4.149050 3.837182 37 H 4.552829 4.616813 4.323553 5.521913 5.572781 38 H 3.982394 2.866212 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524327 3.870426 2.149189 40 H 2.154289 3.869942 8.651534 1.083857 3.414797 41 H 3.846536 2.167049 8.857364 3.404489 1.084607 42 H 3.347966 4.591134 7.109854 3.980631 5.090047 43 H 7.567306 8.279008 2.219687 8.921905 9.548428 44 H 5.483620 4.605689 7.994912 5.958341 5.140060 45 H 9.245781 9.484207 2.740926 10.618017 10.833709 46 H 7.274575 6.488000 2.666022 8.525460 7.850857 47 H 11.234318 11.094270 4.655302 12.600672 12.476550 48 H 9.696999 8.688889 4.628180 10.915244 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853978 0.000000 23 C 4.711896 8.835075 0.000000 24 C 7.860168 2.536349 9.745355 0.000000 25 C 2.089819 7.649745 5.229717 8.000243 0.000000 26 C 8.956369 3.029933 11.059104 1.403614 9.169572 27 C 7.983109 3.768193 9.669887 1.403619 7.768489 28 C 10.003389 4.411562 12.148237 2.425141 10.004763 29 C 9.138959 4.951279 10.892414 2.426002 8.732952 30 C 10.088542 5.212549 12.075851 2.799651 9.808849 31 C 11.323878 6.617402 13.335197 4.228206 10.894701 32 H 4.797846 4.233772 4.857104 5.688929 5.924604 33 H 3.247295 3.775273 6.101369 4.631217 3.889944 34 H 2.645779 4.497504 5.139778 5.981670 4.132600 35 H 6.304804 4.871528 5.719374 4.864123 6.452126 36 H 5.961845 5.803184 4.322960 6.375278 6.415485 37 H 6.876183 4.697762 5.948910 5.370421 7.496879 38 H 3.671119 5.579703 5.075997 5.536514 3.129240 39 H 4.554466 7.206532 3.375028 7.309973 4.103394 40 H 4.637617 8.530731 2.164087 9.965428 5.932719 41 H 5.520025 9.390065 2.146722 9.746112 5.204146 42 H 1.080769 6.922504 4.803409 8.247730 3.149717 43 H 7.584386 1.081201 9.807964 2.945853 8.443417 44 H 3.135163 8.478645 5.778293 8.578844 1.081215 45 H 9.135378 2.738638 11.322593 2.164555 9.573071 46 H 7.325052 4.028995 8.748641 2.148144 7.001217 47 H 10.886266 5.076643 13.148502 3.409853 10.947103 48 H 9.441260 5.892840 11.027363 3.411068 8.806406 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810331 6.134396 8.076453 7.512758 8.386290 33 H 5.731781 4.911036 6.825679 6.150281 7.008168 34 H 7.024719 6.428030 8.244532 7.740894 8.563082 35 H 6.187774 4.660817 7.125646 5.841453 6.979763 36 H 7.661132 6.340346 8.715505 7.574380 8.680353 37 H 6.510402 5.573825 7.606932 6.818092 7.743807 38 H 6.874855 5.163801 7.721984 6.239810 7.448433 39 H 8.704063 6.881570 9.575425 7.946319 9.241484 40 H 11.149964 10.190619 12.375463 11.514687 12.545626 41 H 11.133066 9.363935 12.047897 10.426390 11.729324 42 H 9.279273 8.531057 10.408226 9.744855 10.622452 43 H 2.927581 4.311142 4.259459 5.312237 5.292632 44 H 9.750847 8.196734 10.477752 9.042705 10.155871 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323034 3.301019 0.000000 34 H 9.926025 2.578046 1.778475 0.000000 35 H 8.219022 3.061664 4.289489 4.727676 0.000000 36 H 9.955264 2.501204 4.743090 4.520063 1.775665 37 H 9.049673 2.483878 4.905979 4.855763 1.774301 38 H 8.613616 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310298 4.507692 4.621309 3.490969 40 H 13.895272 4.521077 6.125992 4.662535 6.452688 41 H 12.859438 5.808495 6.569965 6.159499 5.525951 42 H 11.905611 4.726898 3.641062 2.544244 6.711930 43 H 6.626657 5.172335 4.590755 5.262996 5.934246 44 H 11.147396 6.857701 4.779904 5.184215 7.047457 45 H 4.583086 6.842661 5.943473 7.047644 6.647605 46 H 4.597652 5.563020 4.412837 5.915769 3.817497 47 H 2.673696 8.957246 7.720602 9.090477 8.141761 48 H 2.673387 8.041583 6.636927 8.267046 6.066408 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983399 4.821881 0.000000 39 H 3.133824 4.672214 2.394670 0.000000 40 H 4.961213 6.180787 6.006825 4.954205 0.000000 41 H 4.505162 6.274351 4.731616 2.501101 4.303187 42 H 6.195806 7.016088 4.496715 5.224897 4.234248 43 H 6.849196 5.674906 6.556681 8.261235 9.376028 44 H 7.091666 8.242646 3.647986 4.460064 6.724185 45 H 7.970136 6.712353 7.409578 9.223231 11.207130 46 H 5.513678 4.974447 4.242842 5.854031 9.416251 47 H 9.700412 8.515556 8.757525 10.637820 13.290351 48 H 7.821881 7.237670 6.324716 7.910417 11.839934 41 42 43 44 45 41 H 0.000000 42 H 5.989806 0.000000 43 H 10.432958 7.587122 0.000000 44 H 5.409299 4.166864 9.274838 0.000000 45 H 11.589696 9.337787 2.281262 10.236711 0.000000 46 H 8.334649 7.935629 4.777572 7.400944 4.298872 47 H 13.105055 11.246515 4.716191 11.429251 2.459457 48 H 10.351876 10.136245 6.332077 8.995833 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1773572786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230984021 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 4.37D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001268 -0.000001722 -0.000001336 2 9 0.000000856 -0.000001220 0.000001010 3 9 -0.000000679 0.000000884 0.000002678 4 8 -0.000000470 0.000000791 0.000000644 5 7 0.000000421 -0.000000535 0.000002281 6 7 0.000000105 -0.000000157 -0.000001372 7 7 -0.000000247 0.000000231 0.000002745 8 7 0.000000271 -0.000000470 0.000004037 9 7 -0.000000811 0.000001229 -0.000003399 10 6 -0.000000120 0.000000098 0.000000538 11 6 0.000000195 -0.000000269 -0.000000633 12 6 0.000000517 -0.000000767 0.000001182 13 6 -0.000000215 0.000000253 0.000001190 14 6 -0.000000402 0.000000581 -0.000001237 15 6 0.000000482 -0.000000620 -0.000001195 16 6 0.000000264 -0.000000347 0.000001339 17 6 -0.000000812 0.000001116 0.000001470 18 6 0.000000588 -0.000000716 -0.000001833 19 6 0.000000066 -0.000000184 0.000001830 20 6 -0.000000992 0.000001347 0.000002007 21 6 0.000000548 -0.000000929 0.000003182 22 6 0.000001113 -0.000001535 -0.000001956 23 6 -0.000000505 0.000000660 0.000002215 24 6 0.000000198 -0.000000286 -0.000002201 25 6 -0.000000160 0.000000206 0.000003643 26 6 0.000000597 -0.000000748 -0.000002813 27 6 -0.000000349 0.000000562 -0.000001885 28 6 0.000000328 -0.000000342 -0.000003192 29 6 -0.000000616 0.000000970 -0.000002193 30 6 -0.000000280 0.000000493 -0.000002811 31 6 -0.000000677 0.000000858 -0.000003085 32 1 0.000000517 -0.000000735 -0.000000569 33 1 0.000000571 -0.000000821 0.000000877 34 1 0.000000938 -0.000001342 0.000001127 35 1 -0.000000738 0.000001072 -0.000001321 36 1 -0.000000579 0.000000834 -0.000000884 37 1 -0.000000212 0.000000355 -0.000002090 38 1 -0.000000633 0.000000791 0.000001296 39 1 -0.000001184 0.000001623 0.000001338 40 1 0.000000460 -0.000000688 0.000002001 41 1 -0.000001456 0.000002008 0.000002281 42 1 0.000001032 -0.000001538 0.000003108 43 1 0.000001519 -0.000002114 -0.000002210 44 1 -0.000000595 0.000000732 0.000004248 45 1 0.000001086 -0.000001431 -0.000003044 46 1 -0.000000645 0.000000937 -0.000001449 47 1 0.000000574 -0.000000751 -0.000003579 48 1 -0.000001141 0.000001635 -0.000001979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004248 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000024 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 2.86D-11 DEPred=-1.51D-12 R=-1.89D+01 Trust test=-1.89D+01 RLast= 2.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.26025614D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 -0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 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2.08190 A40 2.04592 0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08286 -0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07533 -0.00000 0.00000 -0.00000 -0.00000 2.07533 A72 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A85 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85312 -0.00000 0.00000 -0.00000 -0.00000 -2.85312 D6 -0.76855 -0.00000 0.00000 -0.00000 -0.00000 -0.76855 D7 1.34125 -0.00000 0.00000 -0.00000 -0.00000 1.34125 D8 3.00616 -0.00000 0.00000 -0.00000 -0.00000 3.00616 D9 0.01312 -0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01163 -0.00000 0.00000 -0.00000 -0.00000 -1.01163 D11 1.06832 -0.00000 0.00000 -0.00000 -0.00000 1.06832 D12 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D13 1.94720 -0.00000 0.00000 -0.00001 -0.00001 1.94719 D14 -2.25603 -0.00000 0.00000 -0.00001 -0.00001 -2.25604 D15 -0.18819 -0.00000 0.00000 -0.00001 -0.00001 -0.18820 D16 -0.02038 0.00000 0.00000 -0.00000 -0.00000 -0.02038 D17 3.12989 -0.00000 0.00000 0.00000 0.00000 3.12989 D18 -2.99385 0.00000 0.00000 0.00000 0.00000 -2.99384 D19 0.15642 -0.00000 0.00000 0.00000 0.00000 0.15642 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12690 0.00000 0.00000 0.00000 0.00000 3.12690 D22 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D23 -3.12778 -0.00000 0.00000 -0.00000 -0.00000 -3.12778 D24 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D25 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D26 0.01768 -0.00000 0.00000 0.00000 0.00000 0.01768 D27 -3.13304 0.00000 0.00000 -0.00000 -0.00000 -3.13304 D28 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.93661 -0.00000 0.00000 -0.00001 -0.00001 -0.93662 D31 1.22120 -0.00000 0.00000 -0.00001 -0.00001 1.22119 D32 -3.01189 -0.00000 0.00000 -0.00001 -0.00001 -3.01189 D33 -3.00727 -0.00000 0.00000 -0.00001 -0.00001 -3.00728 D34 -0.84946 -0.00000 0.00000 -0.00001 -0.00001 -0.84947 D35 1.20064 -0.00000 0.00000 -0.00001 -0.00001 1.20063 D36 1.16884 -0.00000 0.00000 -0.00001 -0.00001 1.16883 D37 -2.95653 -0.00000 0.00000 -0.00001 -0.00001 -2.95654 D38 -0.90643 -0.00000 0.00000 -0.00001 -0.00001 -0.90644 D39 1.23629 0.00000 0.00000 0.00000 0.00000 1.23629 D40 -0.84481 0.00000 0.00000 0.00000 0.00000 -0.84481 D41 -2.95508 0.00000 0.00000 0.00000 0.00000 -2.95508 D42 -2.98970 0.00000 0.00000 -0.00000 -0.00000 -2.98970 D43 1.21239 0.00000 0.00000 -0.00000 -0.00000 1.21239 D44 -0.89788 0.00000 0.00000 -0.00000 -0.00000 -0.89788 D45 -0.88608 -0.00000 0.00000 -0.00000 -0.00000 -0.88608 D46 -2.96718 -0.00000 0.00000 0.00000 0.00000 -2.96718 D47 1.20573 -0.00000 0.00000 -0.00000 -0.00000 1.20573 D48 -3.05714 -0.00000 0.00000 -0.00000 -0.00000 -3.05714 D49 0.07309 -0.00000 0.00000 -0.00000 -0.00000 0.07309 D50 1.15562 -0.00000 0.00000 -0.00000 -0.00000 1.15562 D51 -1.99733 -0.00000 0.00000 -0.00000 -0.00000 -1.99734 D52 -0.95589 -0.00000 0.00000 -0.00000 -0.00000 -0.95590 D53 2.17433 -0.00000 0.00000 -0.00000 -0.00000 2.17433 D54 1.11578 0.00000 0.00000 -0.00000 -0.00000 1.11577 D55 -0.98278 0.00000 0.00000 -0.00001 -0.00001 -0.98279 D56 -3.07506 0.00000 0.00000 -0.00001 -0.00001 -3.07506 D57 -1.05358 -0.00000 0.00000 -0.00000 -0.00000 -1.05358 D58 3.13104 -0.00000 0.00000 -0.00000 -0.00000 3.13104 D59 1.03877 -0.00000 0.00000 -0.00000 -0.00000 1.03877 D60 -3.12177 -0.00000 0.00000 -0.00000 -0.00000 -3.12177 D61 1.06285 -0.00000 0.00000 -0.00001 -0.00001 1.06285 D62 -1.02942 -0.00000 0.00000 -0.00000 -0.00000 -1.02943 D63 1.87915 -0.00000 0.00000 -0.00002 -0.00002 1.87913 D64 -1.25134 -0.00000 0.00000 -0.00002 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-0.00000 -3.14085 D83 3.13572 -0.00000 0.00000 -0.00000 -0.00000 3.13572 D84 -0.00595 0.00000 0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12643 -0.00000 0.00000 -0.00000 -0.00000 -3.12643 D87 3.13051 0.00000 0.00000 0.00000 0.00000 3.13052 D88 0.00113 0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96778 0.00000 0.00000 -0.00000 -0.00000 -2.96778 D90 0.17585 -0.00000 0.00000 -0.00000 -0.00000 0.17585 D91 0.18837 -0.00000 0.00000 -0.00000 -0.00000 0.18837 D92 -2.95119 -0.00000 0.00000 -0.00001 -0.00001 -2.95119 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00000 -0.00000 0.02244 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.200948D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761840 -1.632883 2.627166 2 9 0 -3.562648 -1.018324 1.751362 3 9 0 -6.953605 -0.906272 -1.480914 4 8 0 -0.769907 0.275733 -1.203473 5 7 0 -2.138961 1.986193 0.764097 6 7 0 1.556370 -1.068361 0.257618 7 7 0 -1.855400 2.696729 -0.349228 8 7 0 -3.726589 3.486142 0.631565 9 7 0 8.613738 0.927707 -1.745982 10 6 0 -1.497856 -0.216099 -0.101691 11 6 0 -0.873055 -1.582466 0.305147 12 6 0 -1.381983 0.793750 1.068195 13 6 0 -2.971751 -0.418645 -0.466331 14 6 0 -0.802262 -2.536170 -0.888778 15 6 0 0.489352 -1.405857 0.914316 16 6 0 -3.934342 -0.803542 0.467691 17 6 0 -3.417774 -0.208098 -1.772176 18 6 0 2.655962 -0.964136 1.077937 19 6 0 -5.274485 -0.974068 0.158744 20 6 0 -4.752322 -0.368035 -2.134232 21 6 0 -3.261114 2.458874 1.325350 22 6 0 2.411912 -1.233553 2.402327 23 6 0 -5.660332 -0.748629 -1.156089 24 6 0 3.943108 -0.572112 0.491568 25 6 0 -2.836288 3.584669 -0.383291 26 6 0 5.139619 -0.645021 1.221759 27 6 0 3.982989 -0.109319 -0.832962 28 6 0 6.342539 -0.258822 0.652481 29 6 0 5.180524 0.278039 -1.414091 30 6 0 6.367948 0.206245 -0.671343 31 6 0 7.605686 0.603700 -1.263630 32 1 0 -1.531013 -2.008838 1.069245 33 1 0 -0.331495 1.063795 1.198758 34 1 0 -1.765609 0.383492 2.000927 35 1 0 -0.133804 -2.135174 -1.652084 36 1 0 -1.794012 -2.674802 -1.327281 37 1 0 -0.424438 -3.511187 -0.570297 38 1 0 -0.985483 1.225376 -1.277932 39 1 0 -2.686367 0.083346 -2.517768 40 1 0 -5.988712 -1.269687 0.918505 41 1 0 -5.088758 -0.202639 -3.151988 42 1 0 -3.687230 2.035994 2.224049 43 1 0 3.095210 -1.209188 3.239886 44 1 0 -2.900749 4.328109 -1.165703 45 1 0 5.137246 -1.017395 2.241156 46 1 0 3.057544 -0.056009 -1.396272 47 1 0 7.264164 -0.319556 1.222252 48 1 0 5.204190 0.637812 -2.437791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454875 0.000000 3 F 8.771110 4.686017 0.000000 4 O 4.545642 4.266736 6.301765 0.000000 5 N 4.998338 3.468242 6.048738 2.944710 0.000000 6 N 2.562172 5.332740 8.687257 3.058257 4.821026 7 N 5.869787 4.596606 6.344606 2.787337 1.350837 8 N 7.094564 4.644463 5.845469 4.734560 2.188144 9 N 9.345232 12.817287 15.677242 9.421899 11.092404 10 C 3.815779 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105431 6.373409 2.395721 3.814247 12 C 3.593732 2.916441 6.358539 2.409036 1.444788 13 C 4.998379 2.372116 4.137913 2.423563 2.826789 14 C 3.952746 4.110222 6.391104 2.829643 4.997052 15 C 1.749184 4.155663 7.834815 2.983037 4.293787 16 C 5.235004 1.353551 3.594936 3.737817 3.330746 17 C 6.233249 3.618393 3.615851 2.751131 3.589284 18 C 2.536737 6.255202 9.944589 4.298684 5.638637 19 C 6.554720 2.338541 2.347876 4.869175 4.354436 20 C 7.394372 4.115342 2.358425 4.140095 4.557670 21 C 5.883991 3.516150 5.730080 4.167393 1.340768 22 C 1.712529 6.013771 10.143943 5.040209 5.810422 23 C 7.505945 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623816 11.078841 5.079814 6.603845 25 C 7.016568 5.125610 6.190769 3.986438 2.087555 26 C 4.702765 8.726356 12.394304 6.453839 7.753094 27 C 4.966844 8.027557 10.984720 4.782841 6.664837 28 C 6.077140 9.994854 13.481766 7.370020 8.774303 29 C 6.285551 9.388488 12.191971 5.954157 7.825417 30 C 6.759512 10.294941 13.392419 7.158000 8.808871 31 C 8.184060 11.681302 14.638995 8.382227 10.048936 32 H 2.797434 2.360920 6.092903 3.311163 4.052529 33 H 3.241574 3.883419 7.410409 2.565923 2.075255 34 H 3.293318 2.292753 6.379813 3.357263 2.058590 35 H 4.400733 4.958606 6.931752 2.533446 5.181144 36 H 4.822408 3.917912 5.456437 3.125665 5.120325 37 H 3.893462 4.631720 7.088359 3.855000 5.911124 38 H 5.145151 4.566463 6.340631 0.976646 2.465611 39 H 6.426968 4.495221 4.501525 2.331782 3.832900 40 H 6.972904 2.577328 2.611571 5.841836 5.044322 41 H 8.347078 5.199730 2.601007 4.762146 5.369173 42 H 5.780777 3.093188 5.749165 4.832929 2.128633 43 H 2.449400 6.824896 11.106592 6.073513 6.613361 44 H 7.958256 6.126313 6.627499 4.578609 3.128740 45 H 4.435314 8.713670 12.651278 6.959317 8.009146 46 H 4.893347 7.393281 10.047548 3.846636 5.986773 47 H 6.780769 10.862232 14.484347 8.413370 9.692531 48 H 7.109453 9.856431 12.292754 6.111012 8.123551 6 7 8 9 10 6 N 0.000000 7 N 5.117063 0.000000 8 N 6.985198 2.255322 0.000000 9 N 7.602970 10.709025 12.825054 0.000000 10 C 3.191199 2.945111 4.383093 10.308071 0.000000 11 C 2.483680 4.438999 5.825804 10.025335 1.556552 12 C 3.571891 2.419616 3.596777 10.385181 1.549792 13 C 4.631426 3.311420 4.125835 11.733445 1.531780 14 C 3.005300 5.365020 6.865229 10.069474 2.546779 15 C 1.297568 4.891382 6.464191 8.861623 2.529189 16 C 5.501107 4.152258 4.297837 12.858922 2.570165 17 C 5.440792 3.592188 4.418229 12.085034 2.544930 18 C 1.375824 5.982568 7.793663 6.859205 4.382384 19 C 6.832221 5.042116 4.744789 14.146642 3.860734 20 C 6.783140 4.579430 4.853498 13.434331 3.840033 21 C 6.065442 2.199277 1.324117 12.360812 3.507279 22 C 2.314956 6.420913 7.943067 7.768022 4.753063 23 C 7.360813 5.196059 4.986818 14.384268 4.326840 24 C 2.448983 6.709319 8.678323 5.391741 5.484779 25 C 6.430932 1.323533 1.353615 11.832983 4.039373 26 C 3.734764 7.909841 9.799208 4.832231 6.781709 27 C 2.828004 6.495744 8.631905 4.832480 5.530445 28 C 4.870183 8.771824 10.743022 3.509818 7.876699 29 C 4.212113 7.515865 9.685727 3.509869 6.824026 30 C 5.063484 8.598239 10.693688 2.592090 7.897705 31 C 6.457879 9.732885 11.845704 1.163535 9.213938 32 H 3.327938 4.925409 5.933543 10.929995 2.141520 33 H 2.999311 2.717539 4.209054 9.418451 2.165571 34 H 4.022753 3.298842 3.917529 11.048364 2.202772 35 H 2.764369 5.292316 7.051408 9.268740 2.819079 36 H 4.039507 5.460192 6.747530 11.021554 2.763151 37 H 3.252144 6.374539 7.830153 10.137783 3.497059 38 H 3.752354 1.945283 4.033721 9.615235 1.929745 39 H 5.199039 3.496119 4.751777 11.357860 2.709179 40 H 7.576646 5.867186 5.274225 15.005319 4.724260 41 H 7.518817 5.168792 5.456912 13.820744 4.711589 42 H 6.403062 3.227062 2.154179 12.973175 3.908241 43 H 3.358837 7.255788 8.682535 7.738176 5.766162 44 H 7.142383 2.102567 2.149672 12.020103 4.873402 45 H 4.093860 8.330780 10.071752 5.636195 7.082061 46 H 2.452291 5.728079 7.917286 5.653431 4.738485 47 H 5.836964 9.733138 11.645982 3.491050 8.862084 48 H 4.845910 7.644543 9.863708 3.491083 7.148702 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060891 0.000000 15 C 1.502808 2.892031 3.854868 2.489382 0.000000 16 C 3.163008 3.070258 1.395394 3.827784 4.486795 17 C 3.560864 3.635362 1.395886 3.611262 4.890553 18 C 3.665174 4.404005 5.861184 4.277683 2.217225 19 C 4.445691 4.370796 2.449857 4.851622 5.829164 20 C 4.740689 4.792126 2.440265 4.674927 6.151900 21 C 4.803755 2.523866 3.402053 5.991558 5.401027 22 C 3.912916 4.503721 6.154437 4.781119 2.437232 23 C 5.074299 5.062672 2.795197 5.183396 6.522050 24 C 4.924530 5.527628 6.982578 5.318027 3.578027 25 C 5.570234 3.465695 4.006465 6.469733 6.135880 26 C 6.153961 6.680190 8.288258 6.583067 4.722116 27 C 5.200636 5.763060 6.971263 5.365757 4.115761 28 C 7.344213 7.806981 9.382605 7.655715 5.970263 29 C 6.562246 7.035211 8.236698 6.632455 5.501280 30 C 7.522309 7.964457 9.362825 7.679846 6.298498 31 C 8.895472 9.287180 10.656596 8.982922 7.708695 32 H 1.094783 2.806548 2.638642 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187980 2.617992 34 H 2.745416 1.088793 2.861042 4.219342 3.076905 35 H 2.163962 4.187656 3.522275 1.090995 2.739824 36 H 2.169374 4.235437 2.686736 1.093193 3.442199 37 H 2.165092 4.704682 4.007921 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786058 3.728871 39 H 3.745915 3.881395 2.131158 3.614599 4.907354 40 H 5.161781 5.049964 3.426966 5.636445 6.479497 41 H 5.623865 5.704641 3.426534 5.379734 7.006988 42 H 4.969408 2.862400 3.711510 6.238382 5.568265 43 H 4.949662 5.364071 7.153252 5.830697 3.498206 44 H 6.419489 4.448443 4.798524 7.183220 6.978369 45 H 6.339649 6.867053 8.569994 6.883380 4.849156 46 H 4.546923 5.148309 6.111358 4.615935 3.708978 47 H 8.285551 8.718890 10.374733 8.627691 6.868256 48 H 7.027535 7.462836 8.476365 6.967860 6.135381 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620446 6.751668 0.000000 19 C 1.385825 2.786133 7.983546 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439792 4.090470 6.840322 4.147255 4.709971 22 C 6.648508 7.243153 1.373373 8.011348 8.523834 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880885 7.709710 1.467739 9.232354 9.085537 25 C 4.602856 4.080712 7.279535 5.198143 4.728726 26 C 9.106619 9.076537 2.508201 10.473387 10.449397 27 C 8.053433 7.460776 2.478558 9.350514 8.835491 28 C 10.292966 10.057099 3.777476 11.649489 11.440002 29 C 9.369722 8.619472 3.758539 10.646539 9.979852 30 C 10.414136 9.856159 4.267155 11.731514 11.230772 31 C 11.753724 11.065004 5.695684 13.054168 12.426688 32 H 2.755104 3.856968 4.315350 3.989153 4.830252 33 H 4.123338 4.468700 3.612756 5.446804 5.718626 34 H 2.909169 4.161241 4.713630 4.189131 5.156044 35 H 4.550909 3.809528 4.075186 5.572600 4.968497 36 H 3.362224 2.986497 5.339824 4.149031 3.837179 37 H 4.552822 4.616814 4.323541 5.521905 5.572780 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524324 3.870426 2.149189 40 H 2.154289 3.869942 8.651542 1.083857 3.414797 41 H 3.846535 2.167049 8.857361 3.404489 1.084607 42 H 3.347958 4.591119 7.109883 3.980621 5.090029 43 H 7.567312 8.279004 2.219687 8.921912 9.548426 44 H 5.483623 4.605681 7.994925 5.958344 5.140053 45 H 9.245789 9.484206 2.740927 10.618025 10.833708 46 H 7.274588 6.488003 2.666022 8.525469 7.850857 47 H 11.234329 11.094270 4.655302 12.600681 12.476549 48 H 9.697014 8.688894 4.628180 10.915255 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853985 0.000000 23 C 4.711885 8.835077 0.000000 24 C 7.860209 2.536349 9.745357 0.000000 25 C 2.089820 7.649741 5.229714 8.000277 0.000000 26 C 8.956406 3.029934 11.059106 1.403614 9.169600 27 C 7.983168 3.768193 9.669890 1.403619 7.768546 28 C 10.003438 4.411563 12.148240 2.425141 10.004805 29 C 9.139028 4.951279 10.892418 2.426003 8.733020 30 C 10.088605 5.212550 12.075855 2.799651 9.808909 31 C 11.323950 6.617403 13.335201 4.228206 10.894769 32 H 4.797842 4.233773 4.857109 5.688928 5.924603 33 H 3.247297 3.775271 6.101368 4.631257 3.889945 34 H 2.645779 4.497515 5.139777 5.981705 4.132600 35 H 6.304796 4.871533 5.719355 4.864115 6.452120 36 H 5.961834 5.803186 4.322948 6.375270 6.415484 37 H 6.876179 4.697764 5.948904 5.370398 7.496877 38 H 3.671116 5.579689 5.075997 5.536525 3.129237 39 H 4.554451 7.206525 3.375028 7.309971 4.103381 40 H 4.637615 8.530740 2.164087 9.965437 5.932724 41 H 5.520008 9.390061 2.146722 9.746108 5.204134 42 H 1.080769 6.922518 4.803394 8.247774 3.149717 43 H 7.584390 1.081201 9.807967 2.945854 8.443408 44 H 3.135163 8.478637 5.778292 8.578875 1.081215 45 H 9.135403 2.738639 11.322596 2.164555 9.573085 46 H 7.325115 4.028995 8.748644 2.148144 7.001280 47 H 10.886312 5.076644 13.148506 3.409853 10.947140 48 H 9.441338 5.892840 11.027366 3.411068 8.806488 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451727 2.451551 1.428555 32 H 6.810330 6.134394 8.076452 7.512756 8.386288 33 H 5.731812 4.911096 6.825720 6.150345 7.008224 34 H 7.024751 6.428077 8.244570 7.740945 8.563130 35 H 6.187772 4.660797 7.125639 5.841431 6.979747 36 H 7.661126 6.340331 8.715496 7.574362 8.680338 37 H 6.510384 5.573788 7.606907 6.818050 7.743772 38 H 6.874861 5.163829 7.721998 6.239842 7.448458 39 H 8.704059 6.881570 9.575422 7.946319 9.241483 40 H 11.149974 10.190629 12.375474 11.514699 12.545638 41 H 11.133062 9.363931 12.047892 10.426385 11.729318 42 H 9.279315 8.531117 10.408279 9.744923 10.622517 43 H 2.927582 4.311144 4.259461 5.312239 5.292634 44 H 9.750872 8.196789 10.477791 9.042773 10.155929 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323093 3.301015 0.000000 34 H 9.926077 2.578043 1.778475 0.000000 35 H 8.219004 3.061664 4.289497 4.727679 0.000000 36 H 9.955247 2.501202 4.743094 4.520059 1.775665 37 H 9.049635 2.483880 4.905982 4.855765 1.774301 38 H 8.613645 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310306 4.507690 4.621308 3.490962 40 H 13.895285 4.521078 6.125993 4.662535 6.452669 41 H 12.859432 5.808504 6.569962 6.159497 5.525937 42 H 11.905684 4.726892 3.641064 2.544243 6.711921 43 H 6.626660 5.172336 4.590747 5.263004 5.934252 44 H 11.147466 6.857701 4.779904 5.184216 7.047452 45 H 4.583085 6.842661 5.943489 7.047666 6.647609 46 H 4.597651 5.563019 4.412905 5.915820 3.817469 47 H 2.673696 8.957245 7.720638 9.090512 8.141756 48 H 2.673387 8.041581 6.636999 8.267103 6.066380 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983408 4.821882 0.000000 39 H 3.133838 4.672219 2.394667 0.000000 40 H 4.961191 6.180777 6.006827 4.954205 0.000000 41 H 4.505164 6.274353 4.731615 2.501101 4.303187 42 H 6.195791 7.016082 4.496711 5.224882 4.234241 43 H 6.849199 5.674911 6.556664 8.261226 9.376039 44 H 7.091667 8.242644 3.647985 4.460051 6.724192 45 H 7.970136 6.712346 7.409576 9.223226 11.207140 46 H 5.513659 4.974403 4.242879 5.854032 9.416261 47 H 9.700405 8.515535 8.757535 10.637817 13.290363 48 H 7.821859 7.237622 6.324758 7.910418 11.839946 41 42 43 44 45 41 H 0.000000 42 H 5.989786 0.000000 43 H 10.432954 7.587135 0.000000 44 H 5.409288 4.166865 9.274826 0.000000 45 H 11.589693 9.337818 2.281262 10.236721 0.000000 46 H 8.334644 7.935690 4.777573 7.401007 4.298872 47 H 13.105050 11.246566 4.716193 11.429286 2.459456 48 H 10.351870 10.136322 6.332079 8.995918 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1766901931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1224312904 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2251. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3020 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 397. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001238 -0.000001767 -0.000001458 2 9 0.000000815 -0.000001171 0.000000954 3 9 -0.000000669 0.000000881 0.000002700 4 8 -0.000000637 0.000000728 0.000000517 5 7 0.000000325 -0.000000610 0.000002361 6 7 0.000000249 -0.000000150 -0.000001401 7 7 -0.000000078 0.000000142 0.000002532 8 7 0.000000352 -0.000000516 0.000003993 9 7 -0.000000836 0.000001218 -0.000003382 10 6 0.000000056 -0.000000050 0.000000598 11 6 0.000000108 -0.000000088 -0.000000527 12 6 0.000000466 -0.000000713 0.000001177 13 6 -0.000000211 0.000000288 0.000001112 14 6 -0.000000352 0.000000498 -0.000001326 15 6 0.000000438 -0.000000614 -0.000001055 16 6 0.000000219 -0.000000414 0.000001468 17 6 -0.000000837 0.000001103 0.000001492 18 6 0.000000413 -0.000000695 -0.000001866 19 6 0.000000170 -0.000000161 0.000001898 20 6 -0.000000988 0.000001324 0.000002011 21 6 0.000000589 -0.000000788 0.000003173 22 6 0.000001234 -0.000001578 -0.000001927 23 6 -0.000000555 0.000000723 0.000002117 24 6 0.000000287 -0.000000314 -0.000002160 25 6 -0.000000380 0.000000224 0.000003944 26 6 0.000000556 -0.000000782 -0.000002824 27 6 -0.000000405 0.000000594 -0.000001908 28 6 0.000000287 -0.000000444 -0.000002921 29 6 -0.000000780 0.000000967 -0.000002277 30 6 -0.000000378 0.000000480 -0.000002809 31 6 -0.000000390 0.000000991 -0.000003234 32 1 0.000000534 -0.000000737 -0.000000587 33 1 0.000000573 -0.000000775 0.000000894 34 1 0.000000926 -0.000001354 0.000001090 35 1 -0.000000741 0.000001071 -0.000001304 36 1 -0.000000591 0.000000840 -0.000000894 37 1 -0.000000220 0.000000357 -0.000002069 38 1 -0.000000583 0.000000859 0.000001288 39 1 -0.000001135 0.000001604 0.000001339 40 1 0.000000438 -0.000000676 0.000001990 41 1 -0.000001468 0.000001996 0.000002268 42 1 0.000001035 -0.000001502 0.000003091 43 1 0.000001542 -0.000002105 -0.000002219 44 1 -0.000000545 0.000000673 0.000004222 45 1 0.000001060 -0.000001427 -0.000003043 46 1 -0.000000624 0.000000937 -0.000001432 47 1 0.000000610 -0.000000731 -0.000003591 48 1 -0.000001119 0.000001665 -0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004222 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000040 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= -1.96D-11 DEPred=-6.20D-12 R= 3.15D+00 Trust test= 3.15D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.88584358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94624 -0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.446123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761836 -1.632953 2.627152 2 9 0 -3.562637 -1.018288 1.751378 3 9 0 -6.953626 -0.906237 -1.480863 4 8 0 -0.769911 0.275689 -1.203507 5 7 0 -2.138918 1.986190 0.764063 6 7 0 1.556359 -1.068376 0.257614 7 7 0 -1.855365 2.696706 -0.349276 8 7 0 -3.726519 3.486168 0.631544 9 7 0 8.613707 0.927816 -1.745937 10 6 0 -1.497852 -0.216121 -0.101710 11 6 0 -0.873064 -1.582490 0.305139 12 6 0 -1.381952 0.793739 1.068164 13 6 0 -2.971754 -0.418652 -0.466330 14 6 0 -0.802280 -2.536205 -0.888778 15 6 0 0.489344 -1.405891 0.914308 16 6 0 -3.934341 -0.803520 0.467708 17 6 0 -3.417788 -0.208121 -1.772174 18 6 0 2.655952 -0.964163 1.077935 19 6 0 -5.274490 -0.974032 0.158778 20 6 0 -4.752342 -0.368044 -2.134214 21 6 0 -3.261050 2.458899 1.325334 22 6 0 2.411906 -1.233611 2.402319 23 6 0 -5.660347 -0.748608 -1.156055 24 6 0 3.943094 -0.572115 0.491573 25 6 0 -2.836237 3.584665 -0.383330 26 6 0 5.139607 -0.645039 1.221759 27 6 0 3.982969 -0.109279 -0.832942 28 6 0 6.342523 -0.258812 0.652492 29 6 0 5.180499 0.278107 -1.414061 30 6 0 6.367925 0.206298 -0.671317 31 6 0 7.605659 0.603784 -1.263594 32 1 0 -1.531028 -2.008851 1.069240 33 1 0 -0.331459 1.063772 1.198712 34 1 0 -1.765573 0.383495 2.000904 35 1 0 -0.133812 -2.135224 -1.652084 36 1 0 -1.794029 -2.674826 -1.327285 37 1 0 -0.424471 -3.511225 -0.570288 38 1 0 -0.985476 1.225334 -1.277974 39 1 0 -2.686384 0.083300 -2.517778 40 1 0 -5.988714 -1.269627 0.918551 41 1 0 -5.088787 -0.202661 -3.151969 42 1 0 -3.687156 2.036039 2.224046 43 1 0 3.095205 -1.209260 3.239877 44 1 0 -2.900698 4.328096 -1.165750 45 1 0 5.137238 -1.017446 2.241144 46 1 0 3.057522 -0.055957 -1.396248 47 1 0 7.264150 -0.319558 1.222258 48 1 0 5.204160 0.637914 -2.437749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454869 0.000000 3 F 8.771104 4.686017 0.000000 4 O 4.545670 4.266737 6.301763 0.000000 5 N 4.998366 3.468235 6.048739 2.944711 0.000000 6 N 2.562172 5.332725 8.687258 3.058254 4.820988 7 N 5.869822 4.596597 6.344601 2.787336 1.350837 8 N 7.094588 4.644460 5.845487 4.734566 2.188144 9 N 9.345230 12.817250 15.677242 9.421879 11.092304 10 C 3.815795 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105436 6.373410 2.395722 3.814246 12 C 3.593759 2.916438 6.358539 2.409037 1.444788 13 C 4.998384 2.372116 4.137913 2.423562 2.826791 14 C 3.952732 4.110240 6.391121 2.829638 4.997053 15 C 1.749183 4.155655 7.834814 2.983048 4.293779 16 C 5.235001 1.353550 3.594936 3.737816 3.330744 17 C 6.233255 3.618393 3.615851 2.751129 3.589290 18 C 2.536736 6.255182 9.944587 4.298692 5.638606 19 C 6.554714 2.338541 2.347876 4.869174 4.354434 20 C 7.394373 4.115342 2.358425 4.140093 4.557676 21 C 5.884011 3.516148 5.730097 4.167399 1.340768 22 C 1.712529 6.013755 10.143938 5.040231 5.810421 23 C 7.505941 3.595314 1.342728 4.996779 4.854528 24 C 3.975737 7.623790 11.078839 5.079812 6.603790 25 C 7.016599 5.125603 6.190774 3.986441 2.087555 26 C 4.702764 8.726332 12.394301 6.453841 7.753049 27 C 4.966843 8.027526 10.984719 4.782822 6.664751 28 C 6.077138 9.994826 13.481763 7.370016 8.774241 29 C 6.285550 9.388454 12.191970 5.954135 7.825320 30 C 6.759510 10.294908 13.392417 7.157985 8.808786 31 C 8.184058 11.681267 14.638994 8.382209 10.048841 32 H 2.797429 2.360924 6.092894 3.311163 4.052531 33 H 3.241613 3.883417 7.410409 2.565925 2.075255 34 H 3.293333 2.292749 6.379813 3.357263 2.058590 35 H 4.400718 4.958623 6.931782 2.533446 5.181145 36 H 4.822398 3.917941 5.456458 3.125649 5.120327 37 H 3.893437 4.631733 7.088369 3.854999 5.911124 38 H 5.145183 4.566461 6.340629 0.976647 2.465612 39 H 6.426978 4.495221 4.501526 2.331778 3.832908 40 H 6.972893 2.577329 2.611570 5.841835 5.044317 41 H 8.347081 5.199730 2.601008 4.762143 5.369180 42 H 5.780789 3.093192 5.749190 4.832936 2.128633 43 H 2.449400 6.824878 11.106585 6.073538 6.613365 44 H 7.958289 6.126305 6.627501 4.578611 3.128740 45 H 4.435312 8.713650 12.651273 6.959327 8.009122 46 H 4.893346 7.393249 10.047548 3.846606 5.986676 47 H 6.780768 10.862205 14.484344 8.413370 9.692476 48 H 7.109452 9.856395 12.292755 6.110981 8.123438 6 7 8 9 10 6 N 0.000000 7 N 5.117032 0.000000 8 N 6.985162 2.255322 0.000000 9 N 7.602971 10.708926 12.824927 0.000000 10 C 3.191185 2.945108 4.383099 10.308041 0.000000 11 C 2.483681 4.438997 5.825808 10.025337 1.556551 12 C 3.571853 2.419615 3.596777 10.385102 1.549792 13 C 4.631419 3.311418 4.125848 11.733426 1.531781 14 C 3.005315 5.365017 6.865241 10.069507 2.546780 15 C 1.297569 4.891381 6.464185 8.861623 2.529189 16 C 5.501097 4.152251 4.297844 12.858898 2.570166 17 C 5.440792 3.592190 4.418252 12.085029 2.544930 18 C 1.375824 5.982547 7.793629 6.859204 4.382376 19 C 6.832215 5.042108 4.744798 14.146625 3.860735 20 C 6.783142 4.579430 4.853523 13.434333 3.840033 21 C 6.065403 2.199277 1.324117 12.360695 3.507285 22 C 2.314956 6.420924 7.943061 7.768020 4.753068 23 C 7.360812 5.196054 4.986836 14.384262 4.326841 24 C 2.448983 6.709273 8.678261 5.391741 5.484762 25 C 6.430901 1.323533 1.353615 11.832868 4.039375 26 C 3.734764 7.909807 9.799154 4.832231 6.781697 27 C 2.828005 6.495662 8.631811 4.832480 5.530417 28 C 4.870183 8.771772 10.742947 3.509818 7.876682 29 C 4.212114 7.515768 9.685615 3.509869 6.823995 30 C 5.063485 8.598159 10.693586 2.592090 7.897680 31 C 6.457880 9.732793 11.845587 1.163535 9.213910 32 H 3.327940 4.925408 5.933548 10.929999 2.141519 33 H 2.999262 2.717541 4.209052 9.418356 2.165571 34 H 4.022713 3.298841 3.917529 11.048283 2.202771 35 H 2.764379 5.292315 7.051422 9.268771 2.819082 36 H 4.039516 5.460185 6.747546 11.021583 2.763148 37 H 3.252172 6.374536 7.830161 10.137845 3.497059 38 H 3.752341 1.945282 4.033726 9.615188 1.929745 39 H 5.199041 3.496124 4.751802 11.357861 2.709178 40 H 7.576639 5.867177 5.274229 15.005297 4.724261 41 H 7.518822 5.168794 5.456941 13.820754 4.711589 42 H 6.403022 3.227062 2.154179 12.973055 3.908250 43 H 3.358837 7.255807 8.682532 7.738171 5.766169 44 H 7.142354 2.102566 2.149672 12.019986 4.873403 45 H 4.093859 8.330768 10.071719 5.636195 7.082055 46 H 2.452293 5.727980 7.917184 5.653432 4.738451 47 H 5.836963 9.733093 11.645913 3.491050 8.862069 48 H 4.845912 7.644425 9.863577 3.491083 7.148666 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529713 3.905659 3.060900 0.000000 15 C 1.502808 2.892022 3.854867 2.489382 0.000000 16 C 3.163011 3.070257 1.395394 3.827800 4.486791 17 C 3.560862 3.635364 1.395886 3.611267 4.890554 18 C 3.665174 4.403974 5.861178 4.277691 2.217225 19 C 4.445693 4.370795 2.449857 4.851641 5.829160 20 C 4.740687 4.792129 2.440265 4.674936 6.151901 21 C 4.803759 2.523866 3.402066 5.991570 5.401018 22 C 3.912916 4.503718 6.154437 4.781115 2.437232 23 C 5.074300 5.062673 2.795197 5.183412 6.522049 24 C 4.924531 5.527579 6.982568 5.318044 3.578027 25 C 5.570235 3.465695 4.006470 6.469737 6.135878 26 C 6.153960 6.680150 8.288249 6.583077 4.722115 27 C 5.200638 5.762987 6.971247 5.365789 4.115762 28 C 7.344214 7.806930 9.382593 7.655732 5.970263 29 C 6.562248 7.035132 8.236680 6.632489 5.501281 30 C 7.522311 7.964388 9.362809 7.679873 6.298498 31 C 8.895474 9.287105 10.656578 8.982953 7.708695 32 H 1.094783 2.806552 2.638636 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187973 2.617983 34 H 2.745412 1.088793 2.861041 4.219342 3.076888 35 H 2.163962 4.187652 3.522293 1.090995 2.739821 36 H 2.169374 4.235438 2.686745 1.093193 3.442199 37 H 2.165093 4.704680 4.007925 1.093087 2.733407 38 H 3.225331 2.418228 2.703101 3.786054 3.728879 39 H 3.745910 3.881398 2.131157 3.614595 4.907357 40 H 5.161785 5.049963 3.426966 5.636466 6.479492 41 H 5.623863 5.704644 3.426534 5.379740 7.006990 42 H 4.969414 2.862401 3.711528 6.238398 5.568253 43 H 4.949662 5.364073 7.153253 5.830692 3.498206 44 H 6.419489 4.448442 4.798526 7.183223 6.978369 45 H 6.339647 6.867030 8.569989 6.883379 4.849154 46 H 4.546925 5.148226 6.111339 4.615975 3.708979 47 H 8.285551 8.718844 10.374723 8.627705 6.868256 48 H 7.027538 7.462746 8.476344 6.967902 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620434 6.751669 0.000000 19 C 1.385825 2.786133 7.983536 0.000000 20 C 2.762021 1.392007 8.096671 2.428512 0.000000 21 C 3.439800 4.090491 6.840283 4.147265 4.709993 22 C 6.648500 7.243159 1.373373 8.011338 8.523836 23 C 2.370384 2.387635 8.613826 1.388700 1.387839 24 C 7.880869 7.709710 1.467739 9.232342 9.085539 25 C 4.602854 4.080725 7.279510 5.198141 4.728738 26 C 9.106605 9.076538 2.508201 10.473375 10.449399 27 C 8.053413 7.460773 2.478558 9.350500 8.835492 28 C 10.292948 10.057099 3.777476 11.649475 11.440004 29 C 9.369700 8.619467 3.758539 10.646524 9.979853 30 C 10.414115 9.856156 4.267154 11.731499 11.230774 31 C 11.753702 11.065000 5.695683 13.054151 12.426690 32 H 2.755100 3.856958 4.315350 3.989148 4.830241 33 H 4.123337 4.468703 3.612718 5.446803 5.718628 34 H 2.909167 4.161243 4.713591 4.189130 5.156045 35 H 4.550931 3.809547 4.075189 5.572626 4.968521 36 H 3.362249 2.986495 5.339830 4.149059 3.837185 37 H 4.552832 4.616814 4.323559 5.521917 5.572783 38 H 3.982393 2.866212 4.858416 5.029623 4.178670 39 H 3.355141 1.084345 6.524330 3.870426 2.149190 40 H 2.154289 3.869942 8.651529 1.083857 3.414797 41 H 3.846536 2.167049 8.857367 3.404489 1.084607 42 H 3.347973 4.591142 7.109838 3.980640 5.090056 43 H 7.567302 8.279011 2.219687 8.921900 9.548429 44 H 5.483620 4.605691 7.994904 5.958340 5.140062 45 H 9.245776 9.484208 2.740926 10.618013 10.833710 46 H 7.274567 6.487998 2.666022 8.525455 7.850858 47 H 11.234312 11.094271 4.655301 12.600667 12.476551 48 H 9.696990 8.688887 4.628180 10.915239 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853974 0.000000 23 C 4.711902 8.835073 0.000000 24 C 7.860146 2.536349 9.745354 0.000000 25 C 2.089819 7.649746 5.229719 8.000225 0.000000 26 C 8.956349 3.029933 11.059102 1.403614 9.169558 27 C 7.983076 3.768192 9.669885 1.403619 7.768458 28 C 10.003363 4.411561 12.148235 2.425141 10.004742 29 C 9.138922 4.951278 10.892413 2.426002 8.732914 30 C 10.088507 5.212549 12.075850 2.799651 9.808817 31 C 11.323840 6.617401 13.335195 4.228206 10.894664 32 H 4.797848 4.233771 4.857101 5.688930 5.924605 33 H 3.247294 3.775273 6.101369 4.631196 3.889945 34 H 2.645779 4.497499 5.139778 5.981651 4.132599 35 H 6.304808 4.871526 5.719383 4.864128 6.452129 36 H 5.961851 5.803184 4.322967 6.375283 6.415487 37 H 6.876186 4.697760 5.948913 5.370432 7.496880 38 H 3.671121 5.579710 5.075996 5.536508 3.129240 39 H 4.554472 7.206537 3.375029 7.309976 4.103398 40 H 4.637622 8.530725 2.164087 9.965422 5.932719 41 H 5.520033 9.390067 2.146722 9.746116 5.204150 42 H 1.080769 6.922496 4.803419 8.247706 3.149716 43 H 7.584381 1.081201 9.807962 2.945852 8.443420 44 H 3.135163 8.478647 5.778294 8.578827 1.081215 45 H 9.135366 2.738638 11.322591 2.164555 9.573065 46 H 7.325015 4.028995 8.748640 2.148144 7.001180 47 H 10.886242 5.076643 13.148501 3.409853 10.947085 48 H 9.441216 5.892839 11.027362 3.411068 8.806360 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430889 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428556 32 H 6.810332 6.134397 8.076454 7.512759 8.386291 33 H 5.731765 4.911003 6.825658 6.150246 7.008139 34 H 7.024704 6.428004 8.244512 7.740866 8.563057 35 H 6.187776 4.660829 7.125651 5.841466 6.979772 36 H 7.661135 6.340356 8.715510 7.574391 8.680361 37 H 6.510409 5.573845 7.606943 6.818114 7.743825 38 H 6.874853 5.163786 7.721978 6.239793 7.448421 39 H 8.704065 6.881571 9.575427 7.946320 9.241486 40 H 11.149958 10.190613 12.375456 11.514681 12.545619 41 H 11.133070 9.363939 12.047900 10.426394 11.729328 42 H 9.279251 8.531024 10.408197 9.744817 10.622416 43 H 2.927580 4.311141 4.259458 5.312236 5.292631 44 H 9.750835 8.196702 10.477732 9.042667 10.155839 45 H 1.085283 3.406921 2.133554 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413148 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785040 0.000000 33 H 8.323002 3.301021 0.000000 34 H 9.925999 2.578047 1.778475 0.000000 35 H 8.219032 3.061664 4.289484 4.727675 0.000000 36 H 9.955274 2.501205 4.743089 4.520065 1.775665 37 H 9.049694 2.483877 4.905977 4.855762 1.774301 38 H 8.613601 4.033235 2.566673 3.473943 3.486924 39 H 10.381234 4.310295 4.507693 4.621309 3.490974 40 H 13.895265 4.521075 6.125992 4.662534 6.452697 41 H 12.859442 5.808492 6.569965 6.159499 5.525960 42 H 11.905572 4.726902 3.641060 2.544244 6.711935 43 H 6.626656 5.172334 4.590758 5.262992 5.934243 44 H 11.147359 6.857701 4.779904 5.184215 7.047459 45 H 4.583086 6.842661 5.943465 7.047634 6.647602 46 H 4.597652 5.563022 4.412799 5.915742 3.817514 47 H 2.673696 8.957247 7.720584 9.090460 8.141764 48 H 2.673387 8.041585 6.636888 8.267016 6.066425 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983396 4.821881 0.000000 39 H 3.133821 4.672213 2.394670 0.000000 40 H 4.961223 6.180792 6.006824 4.954205 0.000000 41 H 4.505163 6.274354 4.731615 2.501102 4.303187 42 H 6.195816 7.016093 4.496716 5.224905 4.234256 43 H 6.849195 5.674903 6.556690 8.261240 9.376022 44 H 7.091666 8.242647 3.647986 4.460067 6.724184 45 H 7.970136 6.712354 7.409580 9.223234 11.207125 46 H 5.513691 4.974471 4.242821 5.854031 9.416245 47 H 9.700416 8.515565 8.757521 10.637823 13.290344 48 H 7.821895 7.237697 6.324693 7.910417 11.839928 41 42 43 44 45 41 H 0.000000 42 H 5.989816 0.000000 43 H 10.432960 7.587114 0.000000 44 H 5.409302 4.166864 9.274843 0.000000 45 H 11.589699 9.337772 2.281262 10.236707 0.000000 46 H 8.334652 7.935594 4.777571 7.400908 4.298872 47 H 13.105059 11.246488 4.716191 11.429234 2.459457 48 H 10.351881 10.136202 6.332076 8.995786 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865692 0.0628046 0.0601882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1777375962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1234787354 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3158. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3399 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 2621 2160. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001303 -0.000001690 -0.000001255 2 9 0.000000872 -0.000001248 0.000001149 3 9 -0.000000691 0.000000891 0.000002661 4 8 -0.000000421 0.000000799 0.000000662 5 7 0.000000278 -0.000000389 0.000002392 6 7 0.000000010 -0.000000205 -0.000001399 7 7 -0.000000286 0.000000241 0.000002843 8 7 0.000000181 -0.000000500 0.000004225 9 7 -0.000000854 0.000001213 -0.000003379 10 6 -0.000000228 0.000000160 0.000000570 11 6 0.000000237 -0.000000442 -0.000000759 12 6 0.000000547 -0.000000769 0.000001249 13 6 -0.000000217 0.000000197 0.000001175 14 6 -0.000000428 0.000000668 -0.000001170 15 6 0.000000472 -0.000000583 -0.000001273 16 6 0.000000284 -0.000000276 0.000001081 17 6 -0.000000738 0.000001124 0.000001541 18 6 0.000000696 -0.000000666 -0.000001809 19 6 -0.000000018 -0.000000193 0.000001785 20 6 -0.000000965 0.000001363 0.000001993 21 6 0.000000627 -0.000001112 0.000003148 22 6 0.000001017 -0.000001571 -0.000001921 23 6 -0.000000479 0.000000610 0.000002347 24 6 0.000000178 -0.000000269 -0.000002240 25 6 0.000000020 0.000000248 0.000003342 26 6 0.000000585 -0.000000737 -0.000002778 27 6 -0.000000342 0.000000525 -0.000001868 28 6 0.000000354 -0.000000304 -0.000003282 29 6 -0.000000583 0.000000982 -0.000002182 30 6 -0.000000296 0.000000490 -0.000002774 31 6 -0.000000624 0.000000847 -0.000003108 32 1 0.000000536 -0.000000732 -0.000000555 33 1 0.000000549 -0.000000850 0.000000866 34 1 0.000000985 -0.000001318 0.000001108 35 1 -0.000000740 0.000001069 -0.000001324 36 1 -0.000000565 0.000000838 -0.000000878 37 1 -0.000000213 0.000000354 -0.000002100 38 1 -0.000000626 0.000000777 0.000001287 39 1 -0.000001234 0.000001611 0.000001334 40 1 0.000000475 -0.000000687 0.000002001 41 1 -0.000001462 0.000002010 0.000002271 42 1 0.000001049 -0.000001520 0.000003057 43 1 0.000001522 -0.000002131 -0.000002210 44 1 -0.000000638 0.000000798 0.000004225 45 1 0.000001099 -0.000001432 -0.000003055 46 1 -0.000000658 0.000000934 -0.000001460 47 1 0.000000577 -0.000000746 -0.000003563 48 1 -0.000001148 0.000001620 -0.000001969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004225 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000053 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= -1.55D-11 DEPred=-1.45D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-5.27729664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190241D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 -0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A59 2.25274 -0.00000 0.00000 0.00000 0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07533 -0.00000 0.00000 -0.00000 -0.00000 2.07533 A72 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A73 2.07375 -0.00000 0.00000 -0.00000 -0.00000 2.07375 A74 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 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D47 1.20573 -0.00000 0.00000 0.00000 0.00000 1.20574 D48 -3.05713 -0.00000 0.00000 -0.00000 -0.00000 -3.05714 D49 0.07309 -0.00000 0.00000 -0.00000 -0.00000 0.07309 D50 1.15562 -0.00000 0.00000 -0.00000 -0.00000 1.15562 D51 -1.99733 -0.00000 0.00000 -0.00000 -0.00000 -1.99734 D52 -0.95589 -0.00000 0.00000 -0.00001 -0.00001 -0.95590 D53 2.17434 -0.00000 0.00000 -0.00001 -0.00001 2.17433 D54 1.11578 0.00000 0.00000 -0.00001 -0.00001 1.11577 D55 -0.98278 0.00000 0.00000 -0.00001 -0.00001 -0.98279 D56 -3.07505 0.00000 0.00000 -0.00001 -0.00001 -3.07506 D57 -1.05358 -0.00000 0.00000 -0.00001 -0.00001 -1.05359 D58 3.13105 -0.00000 0.00000 -0.00001 -0.00001 3.13104 D59 1.03877 -0.00000 0.00000 -0.00001 -0.00001 1.03876 D60 -3.12177 -0.00000 0.00000 -0.00001 -0.00001 -3.12178 D61 1.06286 -0.00000 0.00000 -0.00001 -0.00001 1.06285 D62 -1.02942 -0.00000 0.00000 -0.00001 -0.00001 -1.02943 D63 1.87917 -0.00000 0.00000 -0.00004 -0.00004 1.87912 D64 -1.25133 -0.00000 0.00000 -0.00004 -0.00004 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-3.14085 D83 3.13572 -0.00000 0.00000 -0.00000 -0.00000 3.13572 D84 -0.00595 -0.00000 0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12643 -0.00000 0.00000 -0.00000 -0.00000 -3.12643 D87 3.13051 0.00000 0.00000 0.00001 0.00001 3.13052 D88 0.00113 0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96778 -0.00000 0.00000 -0.00002 -0.00002 -2.96779 D90 0.17585 -0.00000 0.00000 -0.00002 -0.00002 0.17583 D91 0.18838 -0.00000 0.00000 -0.00003 -0.00003 0.18835 D92 -2.95118 -0.00000 0.00000 -0.00003 -0.00003 -2.95121 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13173 -0.00000 0.00000 -0.00001 -0.00001 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00000 -0.00000 0.02244 D103 0.00784 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-2.914101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761841 -1.632861 2.627169 2 9 0 -3.562653 -1.018332 1.751356 3 9 0 -6.953598 -0.906282 -1.480932 4 8 0 -0.769905 0.275751 -1.203461 5 7 0 -2.138976 1.986194 0.764113 6 7 0 1.556374 -1.068356 0.257618 7 7 0 -1.855413 2.696739 -0.349206 8 7 0 -3.726617 3.486130 0.631577 9 7 0 8.613751 0.927667 -1.745998 10 6 0 -1.497857 -0.216090 -0.101685 11 6 0 -0.873052 -1.582457 0.305148 12 6 0 -1.381992 0.793754 1.068207 13 6 0 -2.971749 -0.418641 -0.466331 14 6 0 -0.802256 -2.536155 -0.888781 15 6 0 0.489355 -1.405846 0.914317 16 6 0 -3.934342 -0.803546 0.467684 17 6 0 -3.417769 -0.208090 -1.772177 18 6 0 2.655966 -0.964127 1.077938 19 6 0 -5.274484 -0.974078 0.158732 20 6 0 -4.752315 -0.368031 -2.134239 21 6 0 -3.261138 2.458861 1.325360 22 6 0 2.411914 -1.233535 2.402329 23 6 0 -5.660326 -0.748635 -1.156101 24 6 0 3.943113 -0.572112 0.491566 25 6 0 -2.836310 3.584670 -0.383271 26 6 0 5.139622 -0.645002 1.221763 27 6 0 3.982999 -0.109347 -0.832974 28 6 0 6.342543 -0.258814 0.652482 29 6 0 5.180535 0.278001 -1.414106 30 6 0 6.367957 0.206225 -0.671352 31 6 0 7.605696 0.603669 -1.263643 32 1 0 -1.531009 -2.008835 1.069244 33 1 0 -0.331506 1.063804 1.198774 34 1 0 -1.765619 0.383489 2.000936 35 1 0 -0.133801 -2.135152 -1.652087 36 1 0 -1.794006 -2.674791 -1.327283 37 1 0 -0.424426 -3.511171 -0.570306 38 1 0 -0.985486 1.225393 -1.277917 39 1 0 -2.686361 0.083361 -2.517765 40 1 0 -5.988712 -1.269704 0.918489 41 1 0 -5.088748 -0.202632 -3.151995 42 1 0 -3.687256 2.035972 2.224053 43 1 0 3.095211 -1.209168 3.239888 44 1 0 -2.900771 4.328115 -1.165679 45 1 0 5.137245 -1.017354 2.241168 46 1 0 3.057556 -0.056049 -1.396288 47 1 0 7.264166 -0.319534 1.222258 48 1 0 5.204205 0.637753 -2.437814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454878 0.000000 3 F 8.771112 4.686017 0.000000 4 O 4.545632 4.266736 6.301765 0.000000 5 N 4.998328 3.468239 6.048738 2.944710 0.000000 6 N 2.562172 5.332747 8.687257 3.058259 4.821040 7 N 5.869776 4.596605 6.344608 2.787339 1.350837 8 N 7.094555 4.644455 5.845458 4.734558 2.188144 9 N 9.345233 12.817300 15.677243 9.421907 11.092442 10 C 3.815773 2.888033 5.669549 1.409160 2.451672 11 C 2.840281 3.105432 6.373408 2.395720 3.814248 12 C 3.593723 2.916441 6.358539 2.409036 1.444788 13 C 4.998377 2.372116 4.137913 2.423563 2.826789 14 C 3.952752 4.110219 6.391098 2.829644 4.997051 15 C 1.749184 4.155667 7.834815 2.983034 4.293789 16 C 5.235005 1.353551 3.594936 3.737817 3.330745 17 C 6.233246 3.618393 3.615851 2.751131 3.589284 18 C 2.536737 6.255210 9.944590 4.298682 5.638648 19 C 6.554723 2.338541 2.347876 4.869176 4.354435 20 C 7.394370 4.115342 2.358425 4.140095 4.557670 21 C 5.883983 3.516142 5.730072 4.167391 1.340768 22 C 1.712529 6.013777 10.143945 5.040202 5.810423 23 C 7.505946 3.595314 1.342728 4.996782 4.854525 24 C 3.975737 7.623825 11.078842 5.079816 6.603865 25 C 7.016557 5.125606 6.190765 3.986437 2.087556 26 C 4.702765 8.726364 12.394305 6.453836 7.753104 27 C 4.966845 8.027570 10.984721 4.782851 6.664875 28 C 6.077140 9.994863 13.481766 7.370020 8.774320 29 C 6.285552 9.388502 12.191972 5.954168 7.825459 30 C 6.759513 10.294953 13.392419 7.158006 8.808902 31 C 8.184061 11.681315 14.638996 8.382234 10.048971 32 H 2.797435 2.360921 6.092905 3.311163 4.052528 33 H 3.241562 3.883419 7.410409 2.565921 2.075255 34 H 3.293309 2.292754 6.379815 3.357263 2.058590 35 H 4.400739 4.958602 6.931741 2.533446 5.181143 36 H 4.822412 3.917906 5.456429 3.125670 5.120324 37 H 3.893472 4.631720 7.088355 3.855000 5.911124 38 H 5.145140 4.566463 6.340632 0.976646 2.465612 39 H 6.426964 4.495221 4.501525 2.331783 3.832901 40 H 6.972907 2.577328 2.611571 5.841836 5.044320 41 H 8.347076 5.199730 2.601007 4.762147 5.369173 42 H 5.780770 3.093177 5.749153 4.832926 2.128632 43 H 2.449399 6.824902 11.106594 6.073505 6.613359 44 H 7.958245 6.126310 6.627495 4.578610 3.128741 45 H 4.435314 8.713675 12.651279 6.959311 8.009144 46 H 4.893348 7.393296 10.047550 3.846652 5.986822 47 H 6.780770 10.862240 14.484347 8.413369 9.692542 48 H 7.109454 9.856447 12.292755 6.111028 8.123603 6 7 8 9 10 6 N 0.000000 7 N 5.117075 0.000000 8 N 6.985211 2.255322 0.000000 9 N 7.602970 10.709063 12.825103 0.000000 10 C 3.191204 2.945112 4.383089 10.308082 0.000000 11 C 2.483680 4.439001 5.825801 10.025334 1.556552 12 C 3.571904 2.419616 3.596776 10.385209 1.549792 13 C 4.631428 3.311422 4.125828 11.733452 1.531780 14 C 3.005295 5.365022 6.865223 10.069462 2.546779 15 C 1.297568 4.891384 6.464193 8.861623 2.529189 16 C 5.501110 4.152259 4.297829 12.858932 2.570165 17 C 5.440792 3.592190 4.418221 12.085036 2.544930 18 C 1.375824 5.982577 7.793676 6.859205 4.382387 19 C 6.832224 5.042117 4.744779 14.146649 3.860734 20 C 6.783140 4.579432 4.853488 13.434332 3.840033 21 C 6.065455 2.199277 1.324117 12.360857 3.507275 22 C 2.314955 6.420909 7.943070 7.768023 4.753061 23 C 7.360814 5.196060 4.986808 14.384270 4.326840 24 C 2.448983 6.709336 8.678346 5.391742 5.484785 25 C 6.430945 1.323533 1.353615 11.833029 4.039371 26 C 3.734765 7.909848 9.799222 4.832231 6.781711 27 C 2.828003 6.495784 8.631949 4.832481 5.530458 28 C 4.870184 8.771839 10.743045 3.509818 7.876704 29 C 4.212111 7.515908 9.685776 3.509869 6.824039 30 C 5.063484 8.598270 10.693727 2.592091 7.897715 31 C 6.457879 9.732920 11.845749 1.163535 9.213948 32 H 3.327938 4.925410 5.933539 10.929994 2.141520 33 H 2.999328 2.717538 4.209056 9.418483 2.165571 34 H 4.022766 3.298842 3.917530 11.048391 2.202772 35 H 2.764366 5.292317 7.051401 9.268729 2.819077 36 H 4.039503 5.460196 6.747522 11.021543 2.763151 37 H 3.252134 6.374540 7.830147 10.137759 3.497059 38 H 3.752359 1.945285 4.033720 9.615253 1.929745 39 H 5.199038 3.496121 4.751770 11.357860 2.709180 40 H 7.576649 5.867186 5.274215 15.005327 4.724260 41 H 7.518815 5.168794 5.456902 13.820740 4.711589 42 H 6.403076 3.227062 2.154179 12.973219 3.908236 43 H 3.358837 7.255783 8.682537 7.738179 5.766159 44 H 7.142395 2.102567 2.149672 12.020151 4.873402 45 H 4.093863 8.330774 10.071752 5.636194 7.082060 46 H 2.452288 5.728132 7.917340 5.653431 4.738502 47 H 5.836965 9.733146 11.645999 3.491050 8.862087 48 H 4.845908 7.644600 9.863771 3.491083 7.148719 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060887 0.000000 15 C 1.502808 2.892034 3.854868 2.489382 0.000000 16 C 3.163008 3.070258 1.395393 3.827779 4.486797 17 C 3.560863 3.635362 1.395886 3.611258 4.890551 18 C 3.665174 4.404015 5.861186 4.277681 2.217226 19 C 4.445691 4.370797 2.449857 4.851617 5.829165 20 C 4.740688 4.792127 2.440265 4.674921 6.151899 21 C 4.803752 2.523866 3.402046 5.991553 5.401029 22 C 3.912916 4.503721 6.154437 4.781120 2.437232 23 C 5.074299 5.062672 2.795197 5.183390 6.522050 24 C 4.924530 5.527645 6.982582 5.318022 3.578027 25 C 5.570233 3.465695 4.006462 6.469730 6.135881 26 C 6.153962 6.680198 8.288259 6.583067 4.722117 27 C 5.200635 5.763090 6.971271 5.365741 4.115760 28 C 7.344214 7.806995 9.382608 7.655712 5.970264 29 C 6.562244 7.035243 8.236706 6.632438 5.501279 30 C 7.522309 7.964481 9.362830 7.679836 6.298498 31 C 8.895472 9.287207 10.656603 8.982911 7.708695 32 H 1.094783 2.806547 2.638644 2.154765 2.114112 33 H 2.845090 1.092472 3.455590 4.187982 2.617995 34 H 2.745417 1.088793 2.861043 4.219343 3.076909 35 H 2.163962 4.187657 3.522269 1.090995 2.739825 36 H 2.169373 4.235437 2.686732 1.093193 3.442198 37 H 2.165092 4.704683 4.007919 1.093087 2.733404 38 H 3.225330 2.418228 2.703102 3.786059 3.728869 39 H 3.745915 3.881396 2.131158 3.614596 4.907352 40 H 5.161781 5.049964 3.426966 5.636439 6.479499 41 H 5.623864 5.704641 3.426534 5.379728 7.006986 42 H 4.969404 2.862399 3.711501 6.238374 5.568268 43 H 4.949662 5.364069 7.153251 5.830699 3.498206 44 H 6.419488 4.448443 4.798522 7.183219 6.978370 45 H 6.339652 6.867052 8.569994 6.883387 4.849159 46 H 4.546920 5.148349 6.111368 4.615912 3.708976 47 H 8.285552 8.718899 10.374734 8.627691 6.868257 48 H 7.027532 7.462875 8.476375 6.967838 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620450 6.751667 0.000000 19 C 1.385825 2.786133 7.983550 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439784 4.090464 6.840335 4.147246 4.709963 22 C 6.648511 7.243151 1.373373 8.011351 8.523832 23 C 2.370383 2.387635 8.613831 1.388700 1.387839 24 C 7.880891 7.709710 1.467739 9.232359 9.085536 25 C 4.602852 4.080708 7.279545 5.198139 4.728722 26 C 9.106624 9.076536 2.508201 10.473391 10.449396 27 C 8.053442 7.460779 2.478558 9.350520 8.835492 28 C 10.292971 10.057098 3.777477 11.649493 11.440000 29 C 9.369732 8.619474 3.758539 10.646546 9.979853 30 C 10.414144 9.856160 4.267155 11.731520 11.230772 31 C 11.753733 11.065006 5.695684 13.054175 12.426688 32 H 2.755106 3.856970 4.315350 3.989155 4.830254 33 H 4.123338 4.468700 3.612769 5.446804 5.718625 34 H 2.909171 4.161243 4.713640 4.189133 5.156046 35 H 4.550903 3.809519 4.075185 5.572591 4.968486 36 H 3.362217 2.986495 5.339823 4.149023 3.837175 37 H 4.552820 4.616811 4.323535 5.521902 5.572777 38 H 3.982395 2.866211 4.858418 5.029626 4.178671 39 H 3.355141 1.084345 6.524321 3.870426 2.149189 40 H 2.154289 3.869942 8.651547 1.083857 3.414797 41 H 3.846535 2.167049 8.857359 3.404489 1.084607 42 H 3.347947 4.591110 7.109898 3.980608 5.090019 43 H 7.567315 8.279001 2.219687 8.921915 9.548425 44 H 5.483620 4.605679 7.994934 5.958341 5.140049 45 H 9.245791 9.484203 2.740928 10.618027 10.833707 46 H 7.274599 6.488008 2.666022 8.525477 7.850859 47 H 11.234333 11.094268 4.655302 12.600684 12.476547 48 H 9.697025 8.688898 4.628180 10.915263 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853989 0.000000 23 C 4.711877 8.835078 0.000000 24 C 7.860232 2.536350 9.745359 0.000000 25 C 2.089820 7.649740 5.229710 8.000297 0.000000 26 C 8.956420 3.029934 11.059107 1.403614 9.169610 27 C 7.983209 3.768195 9.669893 1.403619 7.768588 28 C 10.003460 4.411563 12.148241 2.425142 10.004823 29 C 9.139074 4.951281 10.892421 2.426003 8.733068 30 C 10.088642 5.212552 12.075857 2.799652 9.808945 31 C 11.323991 6.617405 13.335203 4.228207 10.894811 32 H 4.797838 4.233774 4.857111 5.688928 5.924602 33 H 3.247299 3.775270 6.101368 4.631278 3.889945 34 H 2.645780 4.497517 5.139780 5.981722 4.132600 35 H 6.304790 4.871536 5.719345 4.864111 6.452117 36 H 5.961826 5.803187 4.322940 6.375265 6.415482 37 H 6.876174 4.697766 5.948901 5.370386 7.496875 38 H 3.671115 5.579683 5.075998 5.536532 3.129237 39 H 4.554446 7.206521 3.375028 7.309969 4.103378 40 H 4.637607 8.530744 2.164087 9.965443 5.932720 41 H 5.520001 9.390059 2.146722 9.746105 5.204130 42 H 1.080769 6.922524 4.803383 8.247797 3.149717 43 H 7.584394 1.081201 9.807968 2.945855 8.443406 44 H 3.135163 8.478635 5.778288 8.578895 1.081215 45 H 9.135404 2.738638 11.322597 2.164556 9.573081 46 H 7.325165 4.028997 8.748648 2.148144 7.001335 47 H 10.886328 5.076644 13.148506 3.409853 10.947152 48 H 9.441395 5.892842 11.027370 3.411068 8.806551 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717231 2.451728 2.451552 1.428556 32 H 6.810331 6.134392 8.076452 7.512754 8.386287 33 H 5.731822 4.911134 6.825737 6.150384 7.008253 34 H 7.024760 6.428105 8.244584 7.740975 8.563153 35 H 6.187774 4.660781 7.125638 5.841414 6.979738 36 H 7.661127 6.340318 8.715494 7.574348 8.680330 37 H 6.510381 5.573760 7.606899 6.818022 7.743753 38 H 6.874861 5.163850 7.722002 6.239865 7.448472 39 H 8.704056 6.881571 9.575419 7.946320 9.241482 40 H 11.149979 10.190636 12.375480 11.514707 12.545645 41 H 11.133059 9.363928 12.047888 10.426382 11.729315 42 H 9.279331 8.531156 10.408302 9.744968 10.622554 43 H 2.927581 4.311146 4.259462 5.312242 5.292637 44 H 9.750881 8.196832 10.477809 9.042823 10.155966 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785035 0.000000 33 H 8.323125 3.301014 0.000000 34 H 9.926102 2.578042 1.778474 0.000000 35 H 8.218994 3.061664 4.289501 4.727680 0.000000 36 H 9.955237 2.501201 4.743096 4.520058 1.775665 37 H 9.049613 2.483881 4.905984 4.855766 1.774300 38 H 8.613661 4.033235 2.566670 3.473944 3.486923 39 H 10.381232 4.310309 4.507690 4.621310 3.490954 40 H 13.895293 4.521080 6.125993 4.662537 6.452661 41 H 12.859429 5.808506 6.569962 6.159499 5.525926 42 H 11.905726 4.726886 3.641067 2.544243 6.711914 43 H 6.626663 5.172337 4.590745 5.263005 5.934255 44 H 11.147509 6.857701 4.779904 5.184216 7.047449 45 H 4.583085 6.842664 5.943488 7.047666 6.647619 46 H 4.597652 5.563016 4.412954 5.915855 3.817442 47 H 2.673696 8.957245 7.720648 9.090522 8.141759 48 H 2.673388 8.041578 6.637046 8.267139 6.066356 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983413 4.821882 0.000000 39 H 3.133839 4.672217 2.394668 0.000000 40 H 4.961181 6.180774 6.006827 4.954205 0.000000 41 H 4.505160 6.274349 4.731615 2.501101 4.303187 42 H 6.195779 7.016075 4.496709 5.224876 4.234228 43 H 6.849200 5.674913 6.556656 8.261221 9.376044 44 H 7.091666 8.242643 3.647985 4.460049 6.724188 45 H 7.970143 6.712354 7.409569 9.223222 11.207144 46 H 5.513640 4.974366 4.242912 5.854035 9.416269 47 H 9.700406 8.515531 8.757536 10.637813 13.290368 48 H 7.821840 7.237585 6.324789 7.910421 11.839955 41 42 43 44 45 41 H 0.000000 42 H 5.989777 0.000000 43 H 10.432951 7.587141 0.000000 44 H 5.409285 4.166865 9.274822 0.000000 45 H 11.589690 9.337822 2.281258 10.236716 0.000000 46 H 8.334642 7.935737 4.777576 7.401064 4.298872 47 H 13.105046 11.246584 4.716193 11.429297 2.459456 48 H 10.351868 10.136375 6.332083 8.995984 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0628039 0.0601880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1763702380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1221113116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000003 -0.000003 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2520 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2241 2106. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001223 -0.000001784 -0.000001638 2 9 0.000000797 -0.000001155 0.000000874 3 9 -0.000000707 0.000000865 0.000002699 4 8 -0.000000711 0.000000779 0.000000449 5 7 0.000000343 -0.000000680 0.000002197 6 7 0.000000284 -0.000000105 -0.000001446 7 7 -0.000000067 0.000000039 0.000002586 8 7 0.000000242 -0.000000379 0.000003888 9 7 -0.000000761 0.000001247 -0.000003418 10 6 0.000000126 -0.000000132 0.000000675 11 6 0.000000060 0.000000088 -0.000000434 12 6 0.000000442 -0.000000616 0.000001116 13 6 -0.000000237 0.000000340 0.000001048 14 6 -0.000000322 0.000000394 -0.000001380 15 6 0.000000404 -0.000000670 -0.000000876 16 6 0.000000227 -0.000000452 0.000001587 17 6 -0.000000848 0.000001093 0.000001537 18 6 0.000000298 -0.000000770 -0.000001861 19 6 0.000000258 -0.000000166 0.000001986 20 6 -0.000001014 0.000001307 0.000002005 21 6 0.000000807 -0.000000830 0.000003198 22 6 0.000001280 -0.000001558 -0.000001841 23 6 -0.000000530 0.000000785 0.000001990 24 6 0.000000360 -0.000000324 -0.000002150 25 6 -0.000000423 0.000000181 0.000004102 26 6 0.000000682 -0.000000776 -0.000002818 27 6 -0.000000397 0.000000676 -0.000002040 28 6 0.000000272 -0.000000431 -0.000003013 29 6 -0.000000613 0.000000947 -0.000002178 30 6 -0.000000278 0.000000517 -0.000002910 31 6 -0.000000741 0.000000899 -0.000003069 32 1 0.000000543 -0.000000736 -0.000000600 33 1 0.000000552 -0.000000761 0.000000905 34 1 0.000000893 -0.000001393 0.000001089 35 1 -0.000000737 0.000001073 -0.000001302 36 1 -0.000000589 0.000000838 -0.000000901 37 1 -0.000000226 0.000000362 -0.000002062 38 1 -0.000000570 0.000000838 0.000001293 39 1 -0.000001105 0.000001618 0.000001353 40 1 0.000000423 -0.000000683 0.000001990 41 1 -0.000001474 0.000001995 0.000002273 42 1 0.000000980 -0.000001481 0.000003117 43 1 0.000001573 -0.000002076 -0.000002226 44 1 -0.000000526 0.000000647 0.000004230 45 1 0.000001021 -0.000001437 -0.000003012 46 1 -0.000000637 0.000000938 -0.000001416 47 1 0.000000568 -0.000000733 -0.000003600 48 1 -0.000001143 0.000001661 -0.000001996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004230 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000059 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 2.96D-11 DEPred=-2.91D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05683 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-6.14090585D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190247D-03 Quartic linear search produced a step of -0.76443. Iteration 1 RMS(Cart)= 0.00005048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 -0.00000 0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 -0.00000 0.00000 3.23621 R3 2.55784 -0.00000 -0.00000 0.00000 -0.00000 2.55784 R4 2.53739 0.00000 -0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 -0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 -0.00000 0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 -0.00000 0.00000 -0.00000 2.73025 R9 2.53368 0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 -0.00000 0.00000 2.45205 R11 2.59993 -0.00000 -0.00000 0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 0.00000 0.00000 -0.00000 0.00000 2.63691 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65245 -0.00000 -0.00000 0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 -0.00000 0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69958 -0.00000 -0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 -0.00000 0.00000 1.56207 A2 1.85976 0.00000 -0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 -0.00000 0.00000 0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 -0.00000 0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 -0.00000 0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 -0.00000 0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 -0.00000 0.00000 -0.00000 1.93595 A12 1.92269 -0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94624 -0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 -0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 -0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 -0.00000 0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 -0.00000 0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 0.00000 -0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 -0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 -0.00000 0.00000 2.14230 A28 2.10622 -0.00000 -0.00000 0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 -0.00000 0.00000 2.03462 A30 1.92332 -0.00000 -0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 -0.00000 0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 -0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 -0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 -0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 -0.00000 0.00000 1.98367 A37 2.12105 -0.00000 -0.00000 0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 -0.00000 0.00000 2.04592 A41 2.15533 -0.00000 -0.00000 0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 -0.00000 0.00000 2.13214 A43 2.05811 -0.00000 -0.00000 0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 -0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 -0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 -0.00000 0.00000 2.07478 A47 2.20618 -0.00000 -0.00000 0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 -0.00000 0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 0.00000 2.11126 A50 2.12337 -0.00000 -0.00000 0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 -0.00000 0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 -0.00000 0.00000 2.12226 A53 2.09466 0.00000 0.00000 -0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 -0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 -0.00000 0.00000 -0.00000 1.92151 A58 2.10887 0.00000 0.00000 -0.00000 0.00000 2.10887 A59 2.25274 -0.00000 -0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 -0.00000 0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 -0.00000 0.00000 2.08502 A62 2.12945 -0.00000 -0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 -0.00000 -0.00000 0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07580 0.00000 0.00000 -0.00000 0.00000 2.07580 A66 2.00349 0.00000 0.00000 -0.00000 0.00000 2.00349 A67 2.12246 -0.00000 -0.00000 0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 0.00000 2.15721 A69 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 -0.00000 0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 -0.00000 0.00000 2.07533 A72 2.10859 -0.00000 -0.00000 0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 0.00000 0.00000 -0.00000 0.00000 2.10084 A75 2.08933 -0.00000 -0.00000 0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 -0.00000 0.00000 2.10125 A77 2.09259 -0.00000 -0.00000 0.00000 -0.00000 2.09259 A78 2.08873 -0.00000 -0.00000 0.00000 -0.00000 2.08873 A79 2.10232 0.00000 0.00000 -0.00000 0.00000 2.10232 A80 2.09214 0.00000 -0.00000 0.00000 0.00000 2.09214 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 0.00000 -0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 -0.00000 -0.00000 0.00000 -0.00000 2.09413 A84 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 A85 3.14128 -0.00000 -0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12651 0.00000 0.00000 -0.00000 0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 -0.00000 0.00000 -0.00000 3.12622 D5 -2.85312 0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 -0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 0.00000 0.00001 0.00000 0.00001 3.00616 D9 0.01313 -0.00000 -0.00000 -0.00000 -0.00000 0.01312 D10 -1.01164 0.00000 0.00001 -0.00000 0.00001 -1.01163 D11 1.06832 0.00000 0.00001 -0.00000 0.00001 1.06832 D12 3.13615 0.00000 0.00001 -0.00000 0.00001 3.13616 D13 1.94718 0.00000 0.00002 0.00000 0.00002 1.94720 D14 -2.25605 0.00000 0.00002 0.00000 0.00002 -2.25603 D15 -0.18821 0.00000 0.00002 0.00000 0.00002 -0.18819 D16 -0.02038 0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12989 0.00000 0.00000 -0.00000 0.00000 3.12989 D18 -2.99384 0.00000 -0.00001 -0.00000 -0.00001 -2.99385 D19 0.15642 -0.00000 -0.00001 -0.00000 -0.00001 0.15641 D20 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D21 3.12690 -0.00000 -0.00000 0.00000 -0.00000 3.12690 D22 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D23 -3.12779 0.00000 0.00001 -0.00000 0.00000 -3.12778 D24 -0.00200 -0.00000 0.00000 0.00000 0.00000 -0.00200 D25 3.13251 0.00000 0.00000 -0.00000 0.00000 3.13252 D26 0.01768 -0.00000 -0.00000 -0.00000 -0.00000 0.01768 D27 -3.13304 -0.00000 0.00000 0.00000 0.00000 -3.13304 D28 -0.00969 0.00000 0.00000 -0.00000 0.00000 -0.00969 D29 3.13915 -0.00000 -0.00000 0.00000 -0.00000 3.13915 D30 -0.93662 0.00000 0.00001 0.00000 0.00001 -0.93661 D31 1.22118 0.00000 0.00001 0.00000 0.00002 1.22120 D32 -3.01190 0.00000 0.00001 0.00000 0.00001 -3.01188 D33 -3.00728 0.00000 0.00001 0.00000 0.00001 -3.00727 D34 -0.84947 0.00000 0.00001 0.00000 0.00001 -0.84946 D35 1.20063 0.00000 0.00001 0.00000 0.00001 1.20064 D36 1.16883 0.00000 0.00001 0.00000 0.00001 1.16884 D37 -2.95655 0.00000 0.00001 0.00000 0.00002 -2.95653 D38 -0.90645 0.00000 0.00001 0.00000 0.00001 -0.90643 D39 1.23629 -0.00000 -0.00000 -0.00000 -0.00000 1.23629 D40 -0.84481 -0.00000 -0.00000 -0.00000 -0.00000 -0.84481 D41 -2.95508 -0.00000 -0.00000 -0.00000 -0.00000 -2.95509 D42 -2.98970 -0.00000 -0.00000 -0.00000 -0.00000 -2.98970 D43 1.21239 -0.00000 -0.00000 -0.00000 -0.00000 1.21239 D44 -0.89788 -0.00000 -0.00000 -0.00000 -0.00000 -0.89788 D45 -0.88608 0.00000 -0.00000 -0.00000 -0.00000 -0.88608 D46 -2.96718 0.00000 -0.00000 -0.00000 -0.00000 -2.96718 D47 1.20574 0.00000 -0.00000 -0.00000 -0.00000 1.20573 D48 -3.05714 0.00000 0.00000 -0.00000 0.00000 -3.05714 D49 0.07309 0.00000 0.00000 -0.00000 0.00000 0.07309 D50 1.15562 0.00000 0.00000 -0.00000 0.00000 1.15562 D51 -1.99734 0.00000 0.00000 -0.00000 0.00000 -1.99734 D52 -0.95590 0.00000 0.00000 -0.00000 0.00000 -0.95590 D53 2.17433 0.00000 0.00000 -0.00000 0.00000 2.17433 D54 1.11577 -0.00000 0.00001 0.00000 0.00001 1.11578 D55 -0.98279 -0.00000 0.00001 0.00000 0.00001 -0.98278 D56 -3.07506 -0.00000 0.00001 0.00000 0.00001 -3.07505 D57 -1.05359 -0.00000 0.00001 0.00000 0.00001 -1.05358 D58 3.13104 -0.00000 0.00001 0.00000 0.00001 3.13105 D59 1.03876 -0.00000 0.00001 0.00000 0.00001 1.03877 D60 -3.12178 0.00000 0.00001 0.00000 0.00001 -3.12177 D61 1.06285 0.00000 0.00001 0.00000 0.00001 1.06286 D62 -1.02943 0.00000 0.00001 0.00000 0.00001 -1.02942 D63 1.87912 0.00000 0.00003 0.00000 0.00004 1.87916 D64 -1.25137 0.00000 0.00003 0.00000 0.00004 -1.25133 D65 -2.23769 0.00000 0.00003 0.00000 0.00004 -2.23765 D66 0.91500 0.00000 0.00004 0.00000 0.00004 0.91504 D67 -0.15533 0.00000 0.00003 0.00000 0.00004 -0.15530 D68 2.99736 0.00000 0.00003 0.00000 0.00004 2.99740 D69 -0.00735 0.00000 -0.00000 0.00000 -0.00000 -0.00735 D70 3.12620 -0.00000 -0.00000 0.00000 -0.00000 3.12620 D71 -3.13802 0.00000 -0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 -0.00000 0.00000 -0.00000 -0.00446 D73 -3.12841 0.00000 0.00000 -0.00000 0.00000 -3.12841 D74 0.01975 0.00000 0.00000 -0.00000 -0.00000 0.01975 D75 0.00249 0.00000 0.00000 -0.00000 0.00000 0.00249 D76 -3.13253 0.00000 0.00000 -0.00000 -0.00000 -3.13253 D77 3.13663 -0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00293 0.00000 0.00000 -0.00000 0.00000 0.00293 D80 -3.13630 0.00000 0.00000 -0.00000 0.00000 -3.13630 D81 0.00083 0.00000 0.00000 -0.00000 0.00000 0.00083 D82 -3.14085 0.00000 0.00000 -0.00000 0.00000 -3.14085 D83 3.13572 0.00000 0.00000 -0.00000 0.00000 3.13572 D84 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00595 D85 0.00295 -0.00000 -0.00000 0.00000 -0.00000 0.00295 D86 -3.12643 0.00000 0.00000 -0.00000 0.00000 -3.12643 D87 3.13052 -0.00000 -0.00001 0.00000 -0.00000 3.13051 D88 0.00114 -0.00000 -0.00000 0.00000 -0.00000 0.00113 D89 -2.96779 -0.00000 0.00001 0.00000 0.00002 -2.96778 D90 0.17583 0.00000 0.00002 0.00000 0.00002 0.17585 D91 0.18835 0.00000 0.00002 0.00000 0.00002 0.18837 D92 -2.95121 0.00000 0.00002 0.00000 0.00002 -2.95119 D93 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D94 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 0.00000 -0.00000 0.00000 3.13993 D97 3.13902 -0.00000 -0.00000 0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 -0.00000 0.00000 -0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 -0.00000 0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 0.00000 -0.00000 0.00000 -3.13173 D102 0.02244 0.00000 0.00000 -0.00000 0.00000 0.02244 D103 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 -0.00000 0.00000 -0.00000 3.13345 D106 -0.00451 -0.00000 -0.00000 0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 -0.00000 0.00000 -0.00000 -0.00616 D108 3.13905 0.00000 -0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 -0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 -0.00000 -0.00000 0.00000 -0.00000 -3.13961 D111 3.12493 0.00000 -0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 0.00000 -0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 -0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 0.00000 0.00000 -0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 -0.00000 0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 -0.00000 0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13429 0.00000 -0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 -0.00000 0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 -0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.981992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632933 2.627156 2 9 0 -3.562639 -1.018302 1.751373 3 9 0 -6.953620 -0.906252 -1.480879 4 8 0 -0.769910 0.275704 -1.203497 5 7 0 -2.138932 1.986191 0.764073 6 7 0 1.556362 -1.068367 0.257616 7 7 0 -1.855376 2.696715 -0.349261 8 7 0 -3.726541 3.486161 0.631551 9 7 0 8.613718 0.927776 -1.745953 10 6 0 -1.497854 -0.216113 -0.101705 11 6 0 -0.873061 -1.582481 0.305141 12 6 0 -1.381962 0.793744 1.068173 13 6 0 -2.971753 -0.418650 -0.466330 14 6 0 -0.802273 -2.536193 -0.888778 15 6 0 0.489347 -1.405879 0.914311 16 6 0 -3.934341 -0.803529 0.467702 17 6 0 -3.417785 -0.208113 -1.772174 18 6 0 2.655955 -0.964153 1.077937 19 6 0 -5.274488 -0.974046 0.158768 20 6 0 -4.752337 -0.368042 -2.134219 21 6 0 -3.261071 2.458892 1.325338 22 6 0 2.411908 -1.233593 2.402322 23 6 0 -5.660342 -0.748617 -1.156065 24 6 0 3.943099 -0.572112 0.491572 25 6 0 -2.836253 3.584668 -0.383317 26 6 0 5.139611 -0.645032 1.221760 27 6 0 3.982975 -0.109291 -0.832948 28 6 0 6.342528 -0.258815 0.652488 29 6 0 5.180507 0.278085 -1.414070 30 6 0 6.367933 0.206280 -0.671325 31 6 0 7.605668 0.603754 -1.263606 32 1 0 -1.531023 -2.008846 1.069241 33 1 0 -0.331470 1.063780 1.198726 34 1 0 -1.765585 0.383495 2.000910 35 1 0 -0.133806 -2.135209 -1.652083 36 1 0 -1.794022 -2.674816 -1.327287 37 1 0 -0.424462 -3.511213 -0.570290 38 1 0 -0.985479 1.225348 -1.277961 39 1 0 -2.686380 0.083317 -2.517775 40 1 0 -5.988712 -1.269651 0.918537 41 1 0 -5.088779 -0.202654 -3.151974 42 1 0 -3.687180 2.036025 2.224046 43 1 0 3.095206 -1.209240 3.239881 44 1 0 -2.900714 4.328102 -1.165734 45 1 0 5.137240 -1.017428 2.241149 46 1 0 3.057529 -0.055972 -1.396254 47 1 0 7.264154 -0.319558 1.222256 48 1 0 5.204170 0.637880 -2.437763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454869 0.000000 3 F 8.771105 4.686017 0.000000 4 O 4.545663 4.266737 6.301764 0.000000 5 N 4.998360 3.468239 6.048740 2.944710 0.000000 6 N 2.562172 5.332728 8.687257 3.058255 4.820998 7 N 5.869814 4.596603 6.344605 2.787337 1.350837 8 N 7.094583 4.644464 5.845484 4.734564 2.188144 9 N 9.345231 12.817261 15.677242 9.421886 11.092338 10 C 3.815791 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373409 2.395722 3.814246 12 C 3.593753 2.916440 6.358539 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826791 14 C 3.952735 4.110232 6.391115 2.829640 4.997052 15 C 1.749184 4.155656 7.834814 2.983045 4.293782 16 C 5.235001 1.353551 3.594936 3.737816 3.330745 17 C 6.233254 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255187 9.944587 4.298690 5.638615 19 C 6.554715 2.338541 2.347876 4.869175 4.354436 20 C 7.394373 4.115342 2.358425 4.140094 4.557674 21 C 5.884008 3.516151 5.730093 4.167397 1.340768 22 C 1.712529 6.013758 10.143939 5.040226 5.810423 23 C 7.505942 3.595314 1.342728 4.996780 4.854528 24 C 3.975737 7.623797 11.078839 5.079813 6.603807 25 C 7.016592 5.125608 6.190776 3.986440 2.087555 26 C 4.702765 8.726338 12.394302 6.453841 7.753064 27 C 4.966844 8.027534 10.984720 4.782828 6.664778 28 C 6.077139 9.994833 13.481764 7.370018 8.774262 29 C 6.285551 9.388464 12.191971 5.954142 7.825352 30 C 6.759511 10.294917 13.392418 7.157990 8.808814 31 C 8.184059 11.681277 14.638995 8.382215 10.048873 32 H 2.797431 2.360920 6.092895 3.311163 4.052530 33 H 3.241604 3.883418 7.410410 2.565925 2.075255 34 H 3.293331 2.292750 6.379812 3.357263 2.058590 35 H 4.400720 4.958617 6.931775 2.533448 5.181146 36 H 4.822401 3.917931 5.456451 3.125652 5.120326 37 H 3.893444 4.631725 7.088363 3.855000 5.911124 38 H 5.145175 4.566463 6.340631 0.976646 2.465611 39 H 6.426977 4.495221 4.501525 2.331780 3.832904 40 H 6.972895 2.577328 2.611570 5.841835 5.044321 41 H 8.347081 5.199730 2.601008 4.762144 5.369177 42 H 5.780787 3.093193 5.749181 4.832933 2.128633 43 H 2.449400 6.824882 11.106587 6.073532 6.613366 44 H 7.958281 6.126311 6.627505 4.578611 3.128740 45 H 4.435313 8.713655 12.651275 6.959325 8.009130 46 H 4.893347 7.393258 10.047549 3.846616 5.986706 47 H 6.780769 10.862213 14.484345 8.413371 9.692494 48 H 7.109453 9.856405 12.292755 6.110991 8.123475 6 7 8 9 10 6 N 0.000000 7 N 5.117040 0.000000 8 N 6.985171 2.255322 0.000000 9 N 7.602970 10.708960 12.824970 0.000000 10 C 3.191188 2.945110 4.383097 10.308051 0.000000 11 C 2.483680 4.438998 5.825807 10.025336 1.556551 12 C 3.571863 2.419616 3.596777 10.385128 1.549792 13 C 4.631420 3.311420 4.125845 11.733432 1.531781 14 C 3.005311 5.365019 6.865238 10.069495 2.546780 15 C 1.297568 4.891381 6.464187 8.861623 2.529189 16 C 5.501099 4.152256 4.297844 12.858906 2.570165 17 C 5.440792 3.592190 4.418244 12.085032 2.544930 18 C 1.375824 5.982554 7.793639 6.859204 4.382379 19 C 6.832216 5.042113 4.744799 14.146630 3.860735 20 C 6.783142 4.579431 4.853516 13.434333 3.840033 21 C 6.065413 2.199277 1.324117 12.360734 3.507283 22 C 2.314956 6.420922 7.943064 7.768021 4.753067 23 C 7.360812 5.196058 4.986833 14.384264 4.326840 24 C 2.448983 6.709287 8.678280 5.391741 5.484768 25 C 6.430909 1.323533 1.353615 11.832907 4.039375 26 C 3.734764 7.909818 9.799171 4.832231 6.781701 27 C 2.828005 6.495688 8.631840 4.832480 5.530426 28 C 4.870183 8.771789 10.742972 3.509818 7.876688 29 C 4.212113 7.515799 9.685651 3.509869 6.824005 30 C 5.063484 8.598185 10.693620 2.592090 7.897688 31 C 6.457880 9.732824 11.845626 1.163535 9.213919 32 H 3.327939 4.925409 5.933546 10.929997 2.141519 33 H 2.999275 2.717541 4.209052 9.418388 2.165571 34 H 4.022724 3.298841 3.917529 11.048310 2.202771 35 H 2.764375 5.292318 7.051420 9.268757 2.819083 36 H 4.039513 5.460187 6.747541 11.021570 2.763148 37 H 3.252167 6.374538 7.830159 10.137826 3.497060 38 H 3.752344 1.945282 4.033724 9.615204 1.929745 39 H 5.199042 3.496122 4.751792 11.357863 2.709178 40 H 7.576639 5.867183 5.274232 15.005304 4.724261 41 H 7.518821 5.168794 5.456932 13.820752 4.711589 42 H 6.403033 3.227062 2.154179 12.973095 3.908246 43 H 3.358837 7.255803 8.682535 7.738174 5.766168 44 H 7.142362 2.102567 2.149672 12.020026 4.873404 45 H 4.093860 8.330772 10.071730 5.636195 7.082058 46 H 2.452292 5.728011 7.917216 5.653431 4.738461 47 H 5.836963 9.733108 11.645936 3.491050 8.862074 48 H 4.845911 7.644464 9.863619 3.491083 7.148678 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060897 0.000000 15 C 1.502808 2.892025 3.854867 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827794 4.486791 17 C 3.560863 3.635363 1.395886 3.611266 4.890554 18 C 3.665174 4.403983 5.861180 4.277689 2.217225 19 C 4.445691 4.370796 2.449857 4.851634 5.829160 20 C 4.740688 4.792128 2.440265 4.674934 6.151901 21 C 4.803758 2.523866 3.402062 5.991566 5.401020 22 C 3.912916 4.503720 6.154437 4.781115 2.437232 23 C 5.074299 5.062673 2.795197 5.183407 6.522049 24 C 4.924530 5.527594 6.982571 5.318039 3.578027 25 C 5.570236 3.465695 4.006470 6.469737 6.135879 26 C 6.153961 6.680163 8.288252 6.583073 4.722115 27 C 5.200637 5.763010 6.971252 5.365778 4.115762 28 C 7.344213 7.806947 9.382597 7.655726 5.970263 29 C 6.562247 7.035157 8.236686 6.632477 5.501280 30 C 7.522310 7.964410 9.362814 7.679863 6.298498 31 C 8.895473 9.287130 10.656584 8.982941 7.708695 32 H 1.094783 2.806551 2.638637 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187975 2.617986 34 H 2.745413 1.088793 2.861041 4.219342 3.076893 35 H 2.163962 4.187654 3.522290 1.090995 2.739821 36 H 2.169374 4.235437 2.686741 1.093193 3.442199 37 H 2.165093 4.704680 4.007922 1.093087 2.733408 38 H 3.225331 2.418228 2.703102 3.786056 3.728877 39 H 3.745913 3.881396 2.131157 3.614598 4.907358 40 H 5.161782 5.049963 3.426966 5.636458 6.479492 41 H 5.623864 5.704643 3.426534 5.379739 7.006990 42 H 4.969411 2.862400 3.711521 6.238392 5.568257 43 H 4.949662 5.364074 7.153253 5.830693 3.498206 44 H 6.419490 4.448443 4.798528 7.183224 6.978369 45 H 6.339648 6.867038 8.569991 6.883379 4.849156 46 H 4.546924 5.148252 6.111345 4.615962 3.708979 47 H 8.285551 8.718859 10.374726 8.627699 6.868256 48 H 7.027536 7.462775 8.476350 6.967887 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620437 6.751670 0.000000 19 C 1.385825 2.786133 7.983539 0.000000 20 C 2.762021 1.392007 8.096671 2.428512 0.000000 21 C 3.439799 4.090483 6.840295 4.147264 4.709985 22 C 6.648502 7.243158 1.373373 8.011340 8.523836 23 C 2.370383 2.387635 8.613827 1.388700 1.387839 24 C 7.880874 7.709711 1.467739 9.232346 9.085539 25 C 4.602857 4.080721 7.279518 5.198146 4.728736 26 C 9.106609 9.076539 2.508201 10.473378 10.449399 27 C 8.053418 7.460775 2.478558 9.350504 8.835493 28 C 10.292953 10.057100 3.777476 11.649479 11.440004 29 C 9.369707 8.619469 3.758539 10.646528 9.979854 30 C 10.414122 9.856158 4.267155 11.731503 11.230774 31 C 11.753708 11.065002 5.695684 13.054157 12.426690 32 H 2.755099 3.856961 4.315350 3.989147 4.830244 33 H 4.123337 4.468702 3.612729 5.446804 5.718627 34 H 2.909167 4.161241 4.713603 4.189129 5.156044 35 H 4.550926 3.809546 4.075186 5.572619 4.968517 36 H 3.362241 2.986495 5.339828 4.149050 3.837183 37 H 4.552826 4.616814 4.323556 5.521909 5.572782 38 H 3.982395 2.866212 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524330 3.870426 2.149189 40 H 2.154289 3.869942 8.651532 1.083857 3.414797 41 H 3.846535 2.167049 8.857366 3.404489 1.084607 42 H 3.347969 4.591133 7.109852 3.980634 5.090046 43 H 7.567305 8.279010 2.219687 8.921903 9.548429 44 H 5.483624 4.605690 7.994911 5.958346 5.140062 45 H 9.245780 9.484208 2.740927 10.618016 10.833710 46 H 7.274573 6.488001 2.666022 8.525459 7.850859 47 H 11.234317 11.094271 4.655302 12.600671 12.476552 48 H 9.696997 8.688890 4.628180 10.915243 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853978 0.000000 23 C 4.711898 8.835074 0.000000 24 C 7.860165 2.536349 9.745355 0.000000 25 C 2.089820 7.649746 5.229721 8.000241 0.000000 26 C 8.956368 3.029934 11.059104 1.403614 9.169571 27 C 7.983104 3.768193 9.669887 1.403619 7.768486 28 C 10.003387 4.411563 12.148237 2.425141 10.004763 29 C 9.138956 4.951279 10.892415 2.426003 8.732948 30 C 10.088539 5.212550 12.075852 2.799651 9.808847 31 C 11.323876 6.617403 13.335198 4.228206 10.894699 32 H 4.797846 4.233772 4.857102 5.688929 5.924605 33 H 3.247295 3.775274 6.101369 4.631215 3.889945 34 H 2.645779 4.497505 5.139777 5.981668 4.132600 35 H 6.304806 4.871526 5.719377 4.864121 6.452129 36 H 5.961845 5.803184 4.322961 6.375277 6.415485 37 H 6.876183 4.697762 5.948908 5.370424 7.496880 38 H 3.671119 5.579705 5.075997 5.536514 3.129239 39 H 4.554464 7.206535 3.375028 7.309976 4.103392 40 H 4.637622 8.530728 2.164087 9.965426 5.932725 41 H 5.520024 9.390066 2.146722 9.746114 5.204146 42 H 1.080769 6.922503 4.803411 8.247727 3.149717 43 H 7.584386 1.081201 9.807963 2.945853 8.443419 44 H 3.135163 8.478646 5.778298 8.578842 1.081215 45 H 9.135378 2.738639 11.322593 2.164555 9.573072 46 H 7.325046 4.028995 8.748641 2.148144 7.001212 47 H 10.886265 5.076644 13.148503 3.409853 10.947104 48 H 9.441256 5.892840 11.027364 3.411068 8.806401 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134396 8.076453 7.512757 8.386290 33 H 5.731780 4.911032 6.825679 6.150278 7.008167 34 H 7.024719 6.428027 8.244531 7.740891 8.563081 35 H 6.187772 4.660816 7.125644 5.841452 6.979760 36 H 7.661131 6.340346 8.715504 7.574379 8.680352 37 H 6.510403 5.573829 7.606933 6.818095 7.743810 38 H 6.874857 5.163800 7.721986 6.239809 7.448434 39 H 8.704065 6.881573 9.575427 7.946321 9.241487 40 H 11.149962 10.190617 12.375461 11.514686 12.545624 41 H 11.133068 9.363938 12.047899 10.426393 11.729326 42 H 9.279272 8.531053 10.408224 9.744851 10.622449 43 H 2.927582 4.311143 4.259460 5.312238 5.292633 44 H 9.750847 8.196730 10.477751 9.042702 10.155869 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323032 3.301019 0.000000 34 H 9.926024 2.578046 1.778475 0.000000 35 H 8.219019 3.061664 4.289489 4.727677 0.000000 36 H 9.955262 2.501205 4.743089 4.520062 1.775665 37 H 9.049676 2.483877 4.905979 4.855762 1.774301 38 H 8.613616 4.033235 2.566673 3.473943 3.486927 39 H 10.381235 4.310299 4.507692 4.621308 3.490976 40 H 13.895271 4.521074 6.125992 4.662534 6.452689 41 H 12.859440 5.808495 6.569965 6.159497 5.525957 42 H 11.905609 4.726898 3.641061 2.544243 6.711932 43 H 6.626659 5.172335 4.590757 5.262998 5.934243 44 H 11.147395 6.857702 4.779904 5.184215 7.047461 45 H 4.583086 6.842662 5.943473 7.047645 6.647602 46 H 4.597652 5.563020 4.412832 5.915766 3.817498 47 H 2.673696 8.957246 7.720602 9.090477 8.141758 48 H 2.673387 8.041583 6.636924 8.267044 6.066407 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983397 4.821882 0.000000 39 H 3.133825 4.672217 2.394669 0.000000 40 H 4.961213 6.180783 6.006826 4.954205 0.000000 41 H 4.505163 6.274353 4.731616 2.501101 4.303187 42 H 6.195807 7.016088 4.496714 5.224895 4.234252 43 H 6.849196 5.674905 6.556684 8.261237 9.376026 44 H 7.091666 8.242647 3.647986 4.460062 6.724192 45 H 7.970136 6.712354 7.409580 9.223233 11.207128 46 H 5.513678 4.974452 4.242840 5.854033 9.416249 47 H 9.700411 8.515557 8.757527 10.637823 13.290349 48 H 7.821880 7.237674 6.324714 7.910419 11.839933 41 42 43 44 45 41 H 0.000000 42 H 5.989804 0.000000 43 H 10.432959 7.587122 0.000000 44 H 5.409300 4.166864 9.274840 0.000000 45 H 11.589698 9.337787 2.281263 10.236711 0.000000 46 H 8.334651 7.935624 4.777572 7.400939 4.298872 47 H 13.105057 11.246514 4.716192 11.429252 2.459457 48 H 10.351879 10.136241 6.332078 8.995829 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772946253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230357611 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-108094.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3073 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 3424 3124. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001268 -0.000001649 -0.000001356 2 9 0.000000845 -0.000001211 0.000001103 3 9 -0.000000681 0.000000881 0.000002671 4 8 -0.000000518 0.000000757 0.000000614 5 7 0.000000221 -0.000000466 0.000002606 6 7 0.000000068 -0.000000282 -0.000001441 7 7 -0.000000027 0.000000177 0.000002548 8 7 0.000000298 -0.000000680 0.000004186 9 7 -0.000000819 0.000001222 -0.000003393 10 6 -0.000000116 0.000000009 0.000000609 11 6 0.000000117 -0.000000254 -0.000000645 12 6 0.000000494 -0.000000811 0.000001181 13 6 -0.000000225 0.000000248 0.000001150 14 6 -0.000000396 0.000000622 -0.000001267 15 6 0.000000546 -0.000000572 -0.000001181 16 6 0.000000216 -0.000000345 0.000001140 17 6 -0.000000750 0.000001125 0.000001576 18 6 0.000000440 -0.000000646 -0.000001856 19 6 0.000000132 -0.000000180 0.000001887 20 6 -0.000000984 0.000001345 0.000001977 21 6 0.000000544 -0.000000871 0.000003046 22 6 0.000001122 -0.000001653 -0.000001832 23 6 -0.000000541 0.000000666 0.000002250 24 6 0.000000281 -0.000000301 -0.000002189 25 6 -0.000000277 0.000000338 0.000003697 26 6 0.000000685 -0.000000730 -0.000002730 27 6 -0.000000367 0.000000582 -0.000002048 28 6 0.000000334 -0.000000309 -0.000003290 29 6 -0.000000473 0.000000954 -0.000002137 30 6 -0.000000242 0.000000519 -0.000002849 31 6 -0.000000787 0.000000826 -0.000003038 32 1 0.000000577 -0.000000760 -0.000000574 33 1 0.000000563 -0.000000792 0.000000856 34 1 0.000000965 -0.000001320 0.000001116 35 1 -0.000000755 0.000001070 -0.000001318 36 1 -0.000000573 0.000000825 -0.000000879 37 1 -0.000000206 0.000000364 -0.000002086 38 1 -0.000000604 0.000000832 0.000001268 39 1 -0.000001184 0.000001614 0.000001325 40 1 0.000000461 -0.000000686 0.000001987 41 1 -0.000001473 0.000002010 0.000002260 42 1 0.000001074 -0.000001481 0.000003019 43 1 0.000001556 -0.000002105 -0.000002203 44 1 -0.000000575 0.000000716 0.000004227 45 1 0.000001047 -0.000001409 -0.000003023 46 1 -0.000000666 0.000000923 -0.000001432 47 1 0.000000549 -0.000000729 -0.000003561 48 1 -0.000001168 0.000001616 -0.000001970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004227 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000047 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -4.59D-11 DEPred=-2.98D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-4.90989669D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47130 0.52870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R4 2.53739 0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83990 0.00000 -0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 0.00000 2.06884 R22 2.06447 0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 -0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 0.00000 0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 0.00000 2.62264 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 -0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04982 0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 -0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 -0.00000 0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 -0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 -0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 -0.00000 0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90092 0.00000 -0.00000 0.00000 -0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 -0.00000 0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94106 0.00000 -0.00000 0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 -0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 0.00000 -0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 -0.00000 0.00000 1.88357 A21 1.91743 0.00000 -0.00000 0.00000 -0.00000 1.91743 A22 1.90175 -0.00000 -0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 -0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 0.00000 -0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 0.00000 -0.00000 0.00000 -0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 0.00000 2.10622 A29 2.03462 -0.00000 -0.00000 0.00000 0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 -0.00000 -0.00000 0.00000 0.00000 1.89845 A34 1.89644 -0.00000 -0.00000 0.00000 -0.00000 1.89644 A35 1.89371 -0.00000 -0.00000 0.00000 -0.00000 1.89371 A36 1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 -0.00000 0.00000 0.00000 2.04592 A41 2.15533 0.00000 0.00000 -0.00000 0.00000 2.15533 A42 2.13214 0.00000 -0.00000 0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 -0.00000 0.00000 2.05811 A44 2.09291 -0.00000 -0.00000 0.00000 -0.00000 2.09291 A45 2.00214 0.00000 -0.00000 0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 -0.00000 0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 -0.00000 0.00000 2.20618 A48 2.04855 -0.00000 -0.00000 0.00000 -0.00000 2.04855 A49 2.11126 0.00000 -0.00000 0.00000 0.00000 2.11126 A50 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 0.00000 2.06627 A52 2.12226 0.00000 -0.00000 0.00000 -0.00000 2.12226 A53 2.09466 0.00000 -0.00000 0.00000 -0.00000 2.09466 A54 1.92665 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.207208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632908 2.627159 2 9 0 -3.562645 -1.018313 1.751365 3 9 0 -6.953612 -0.906257 -1.480900 4 8 0 -0.769908 0.275722 -1.203483 5 7 0 -2.138947 1.986190 0.764092 6 7 0 1.556366 -1.068367 0.257615 7 7 0 -1.855389 2.696722 -0.349236 8 7 0 -3.726567 3.486148 0.631568 9 7 0 8.613729 0.927739 -1.745968 10 6 0 -1.497855 -0.216105 -0.101697 11 6 0 -0.873058 -1.582474 0.305141 12 6 0 -1.381972 0.793744 1.068188 13 6 0 -2.971752 -0.418646 -0.466331 14 6 0 -0.802268 -2.536179 -0.888783 15 6 0 0.489349 -1.405870 0.914311 16 6 0 -3.934342 -0.803534 0.467694 17 6 0 -3.417778 -0.208102 -1.772175 18 6 0 2.655959 -0.964146 1.077935 19 6 0 -5.274487 -0.974056 0.158753 20 6 0 -4.752328 -0.368033 -2.134227 21 6 0 -3.261093 2.458878 1.325353 22 6 0 2.411909 -1.233574 2.402323 23 6 0 -5.660337 -0.748619 -1.156080 24 6 0 3.943104 -0.572114 0.491568 25 6 0 -2.836273 3.584668 -0.383293 26 6 0 5.139612 -0.645004 1.221766 27 6 0 3.982986 -0.109329 -0.832964 28 6 0 6.342530 -0.258797 0.652491 29 6 0 5.180520 0.278036 -1.414090 30 6 0 6.367941 0.206260 -0.671336 31 6 0 7.605677 0.603724 -1.263620 32 1 0 -1.531018 -2.008844 1.069239 33 1 0 -0.331483 1.063786 1.198745 34 1 0 -1.765596 0.383488 2.000921 35 1 0 -0.133806 -2.135186 -1.652088 36 1 0 -1.794017 -2.674806 -1.327288 37 1 0 -0.424449 -3.511198 -0.570301 38 1 0 -0.985481 1.225365 -1.277943 39 1 0 -2.686372 0.083336 -2.517771 40 1 0 -5.988713 -1.269667 0.918517 41 1 0 -5.088767 -0.202640 -3.151983 42 1 0 -3.687205 2.036003 2.224055 43 1 0 3.095207 -1.209215 3.239882 44 1 0 -2.900735 4.328107 -1.165706 45 1 0 5.137237 -1.017369 2.241166 46 1 0 3.057543 -0.056032 -1.396278 47 1 0 7.264153 -0.319517 1.222267 48 1 0 5.204187 0.637803 -2.437793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545649 4.266736 6.301764 0.000000 5 N 4.998344 3.468237 6.048739 2.944710 0.000000 6 N 2.562172 5.332736 8.687257 3.058256 4.821014 7 N 5.869796 4.596601 6.344604 2.787337 1.350837 8 N 7.094568 4.644458 5.845474 4.734563 2.188144 9 N 9.345232 12.817275 15.677242 9.421892 11.092374 10 C 3.815783 2.888033 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373409 2.395721 3.814246 12 C 3.593738 2.916439 6.358539 2.409036 1.444788 13 C 4.998380 2.372116 4.137913 2.423562 2.826790 14 C 3.952742 4.110229 6.391109 2.829641 4.997052 15 C 1.749184 4.155661 7.834815 2.983041 4.293784 16 C 5.235002 1.353551 3.594936 3.737816 3.330744 17 C 6.233250 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255196 9.944588 4.298686 5.638626 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394371 4.115342 2.358425 4.140094 4.557673 21 C 5.883994 3.516146 5.730086 4.167395 1.340768 22 C 1.712529 6.013766 10.143941 5.040215 5.810419 23 C 7.505943 3.595314 1.342728 4.996781 4.854527 24 C 3.975737 7.623808 11.078840 5.079813 6.603827 25 C 7.016575 5.125604 6.190769 3.986439 2.087555 26 C 4.702765 8.726346 12.394302 6.453835 7.753069 27 C 4.966845 8.027550 10.984721 4.782839 6.664823 28 C 6.077139 9.994843 13.481764 7.370015 8.774274 29 C 6.285552 9.388480 12.191971 5.954154 7.825399 30 C 6.759512 10.294930 13.392418 7.157995 8.808845 31 C 8.184059 11.681291 14.638994 8.382221 10.048907 32 H 2.797433 2.360922 6.092900 3.311163 4.052530 33 H 3.241585 3.883418 7.410409 2.565923 2.075255 34 H 3.293319 2.292752 6.379815 3.357263 2.058590 35 H 4.400729 4.958612 6.931762 2.533447 5.181145 36 H 4.822406 3.917923 5.456444 3.125659 5.120326 37 H 3.893456 4.631725 7.088362 3.855000 5.911124 38 H 5.145160 4.566462 6.340630 0.976646 2.465612 39 H 6.426970 4.495221 4.501525 2.331781 3.832904 40 H 6.972900 2.577329 2.611570 5.841835 5.044319 41 H 8.347078 5.199730 2.601008 4.762145 5.369176 42 H 5.780776 3.093186 5.749174 4.832931 2.128632 43 H 2.449399 6.824889 11.106589 6.073520 6.613359 44 H 7.958264 6.126307 6.627497 4.578610 3.128740 45 H 4.435313 8.713659 12.651275 6.959314 8.009118 46 H 4.893348 7.393277 10.047551 3.846637 5.986767 47 H 6.780769 10.862220 14.484344 8.413365 9.692497 48 H 7.109454 9.856425 12.292755 6.111009 8.123536 6 7 8 9 10 6 N 0.000000 7 N 5.117054 0.000000 8 N 6.985187 2.255322 0.000000 9 N 7.602970 10.708997 12.825017 0.000000 10 C 3.191195 2.945110 4.383094 10.308062 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556552 12 C 3.571879 2.419616 3.596776 10.385156 1.549792 13 C 4.631424 3.311419 4.125839 11.733439 1.531781 14 C 3.005305 5.365019 6.865232 10.069483 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501104 4.152254 4.297837 12.858915 2.570165 17 C 5.440792 3.592189 4.418237 12.085032 2.544930 18 C 1.375824 5.982561 7.793651 6.859205 4.382381 19 C 6.832219 5.042112 4.744789 14.146636 3.860734 20 C 6.783141 4.579430 4.853507 13.434331 3.840033 21 C 6.065430 2.199277 1.324117 12.360777 3.507280 22 C 2.314956 6.420914 7.943062 7.768022 4.753064 23 C 7.360813 5.196056 4.986823 14.384266 4.326840 24 C 2.448983 6.709304 8.678303 5.391741 5.484773 25 C 6.430923 1.323533 1.353615 11.832950 4.039373 26 C 3.734765 7.909819 9.799178 4.832231 6.781702 27 C 2.828003 6.495733 8.631891 4.832480 5.530441 28 C 4.870184 8.771798 10.742987 3.509818 7.876691 29 C 4.212112 7.515849 9.685706 3.509869 6.824020 30 C 5.063484 8.598216 10.693658 2.592090 7.897697 31 C 6.457879 9.732858 11.845669 1.163535 9.213929 32 H 3.327939 4.925408 5.933543 10.929996 2.141520 33 H 2.999296 2.717540 4.209053 9.418421 2.165571 34 H 4.022740 3.298841 3.917529 11.048338 2.202772 35 H 2.764372 5.292317 7.051413 9.268748 2.819080 36 H 4.039509 5.460190 6.747535 11.021561 2.763150 37 H 3.252153 6.374538 7.830155 10.137801 3.497059 38 H 3.752350 1.945284 4.033724 9.615220 1.929745 39 H 5.199040 3.496121 4.751787 11.357860 2.709179 40 H 7.576644 5.867181 5.274223 15.005312 4.724260 41 H 7.518818 5.168793 5.456923 13.820746 4.711589 42 H 6.403049 3.227062 2.154179 12.973138 3.908244 43 H 3.358837 7.255792 8.682531 7.738176 5.766163 44 H 7.142375 2.102567 2.149672 12.020071 4.873402 45 H 4.093863 8.330755 10.071718 5.636194 7.082053 46 H 2.452288 5.728077 7.917282 5.653431 4.738483 47 H 5.836965 9.733108 11.645941 3.491049 8.862074 48 H 4.845909 7.644530 9.863692 3.491083 7.148697 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892028 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827790 4.486794 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403993 5.861182 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851629 5.829163 20 C 4.740688 4.792128 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402057 5.991562 5.401023 22 C 3.912916 4.503717 6.154436 4.781118 2.437232 23 C 5.074299 5.062673 2.795197 5.183401 6.522050 24 C 4.924530 5.527612 6.982575 5.318033 3.578027 25 C 5.570234 3.465695 4.006466 6.469734 6.135879 26 C 6.153962 6.680168 8.288252 6.583076 4.722117 27 C 5.200635 5.763046 6.971261 5.365759 4.115761 28 C 7.344215 7.806957 9.382599 7.655725 5.970264 29 C 6.562245 7.035195 8.236695 6.632458 5.501279 30 C 7.522310 7.964435 9.362820 7.679853 6.298498 31 C 8.895473 9.287157 10.656590 8.982930 7.708695 32 H 1.094783 2.806549 2.638640 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187978 2.617989 34 H 2.745414 1.088793 2.861043 4.219342 3.076898 35 H 2.163962 4.187655 3.522281 1.090995 2.739823 36 H 2.169374 4.235437 2.686739 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418229 2.703101 3.786057 3.728874 39 H 3.745913 3.881397 2.131158 3.614596 4.907354 40 H 5.161783 5.049964 3.426966 5.636452 6.479496 41 H 5.623864 5.704642 3.426534 5.379735 7.006988 42 H 4.969409 2.862400 3.711516 6.238387 5.568260 43 H 4.949662 5.364069 7.153251 5.830696 3.498206 44 H 6.419488 4.448442 4.798523 7.183221 6.978369 45 H 6.339652 6.867030 8.569989 6.883392 4.849158 46 H 4.546920 5.148302 6.111357 4.615932 3.708976 47 H 8.285553 8.718863 10.374726 8.627704 6.868258 48 H 7.027533 7.462822 8.476362 6.967861 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620442 6.751667 0.000000 19 C 1.385825 2.786133 7.983543 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439793 4.090478 6.840308 4.147257 4.709979 22 C 6.648505 7.243154 1.373373 8.011344 8.523834 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880880 7.709710 1.467739 9.232351 9.085537 25 C 4.602853 4.080716 7.279526 5.198140 4.728730 26 C 9.106613 9.076536 2.508201 10.473382 10.449396 27 C 8.053429 7.460777 2.478558 9.350511 8.835493 28 C 10.292958 10.057097 3.777477 11.649483 11.440001 29 C 9.369718 8.619472 3.758539 10.646536 9.979853 30 C 10.414130 9.856158 4.267155 11.731509 11.230772 31 C 11.753717 11.065002 5.695684 13.054163 12.426688 32 H 2.755103 3.856965 4.315350 3.989151 4.830248 33 H 4.123338 4.468701 3.612742 5.446804 5.718626 34 H 2.909169 4.161243 4.713615 4.189132 5.156046 35 H 4.550917 3.809534 4.075187 5.572609 4.968504 36 H 3.362233 2.986496 5.339826 4.149041 3.837180 37 H 4.552826 4.616813 4.323548 5.521909 5.572781 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651538 1.083857 3.414797 41 H 3.846535 2.167049 8.857362 3.404489 1.084607 42 H 3.347962 4.591128 7.109866 3.980627 5.090040 43 H 7.567308 8.279005 2.219688 8.921907 9.548426 44 H 5.483619 4.605684 7.994918 5.958340 5.140055 45 H 9.245781 9.484203 2.740927 10.618018 10.833707 46 H 7.274587 6.488006 2.666022 8.525469 7.850860 47 H 11.234320 11.094267 4.655302 12.600674 12.476547 48 H 9.697011 8.688895 4.628180 10.915253 10.011796 21 22 23 24 25 21 C 0.000000 22 C 6.853978 0.000000 23 C 4.711891 8.835075 0.000000 24 C 7.860188 2.536349 9.745356 0.000000 25 C 2.089819 7.649740 5.229714 8.000260 0.000000 26 C 8.956375 3.029933 11.059104 1.403614 9.169574 27 C 7.983152 3.768195 9.669890 1.403619 7.768534 28 C 10.003404 4.411562 12.148237 2.425141 10.004774 29 C 9.139007 4.951281 10.892418 2.426003 8.733002 30 C 10.088575 5.212551 12.075853 2.799651 9.808882 31 C 11.323916 6.617404 13.335199 4.228206 10.894739 32 H 4.797843 4.233773 4.857106 5.688929 5.924603 33 H 3.247296 3.775269 6.101368 4.631237 3.889945 34 H 2.645779 4.497506 5.139779 5.981686 4.132600 35 H 6.304800 4.871531 5.719365 4.864119 6.452124 36 H 5.961840 5.803186 4.322954 6.375274 6.415484 37 H 6.876181 4.697765 5.948907 5.370410 7.496878 38 H 3.671119 5.579695 5.075996 5.536520 3.129239 39 H 4.554460 7.206528 3.375028 7.309972 4.103388 40 H 4.637616 8.530735 2.164087 9.965433 5.932719 41 H 5.520018 9.390062 2.146722 9.746110 5.204140 42 H 1.080769 6.922506 4.803403 8.247750 3.149717 43 H 7.584384 1.081201 9.807965 2.945854 8.443410 44 H 3.135163 8.478638 5.778290 8.578861 1.081215 45 H 9.135369 2.738636 11.322593 2.164555 9.573056 46 H 7.325109 4.028997 8.748646 2.148144 7.001279 47 H 10.886272 5.076643 13.148502 3.409853 10.947105 48 H 9.441321 5.892842 11.027367 3.411068 8.806474 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810333 6.134394 8.076454 7.512756 8.386289 33 H 5.731786 4.911078 6.825692 6.150324 7.008197 34 H 7.024726 6.428062 8.244544 7.740927 8.563106 35 H 6.187779 4.660798 7.125647 5.841434 6.979753 36 H 7.661135 6.340331 8.715505 7.574364 8.680344 37 H 6.510403 5.573795 7.606927 6.818061 7.743788 38 H 6.874852 5.163825 7.721986 6.239835 7.448447 39 H 8.704059 6.881572 9.575421 7.946321 9.241483 40 H 11.149968 10.190626 12.375467 11.514695 12.545632 41 H 11.133063 9.363934 12.047893 10.426388 11.729320 42 H 9.279282 8.531099 10.408242 9.744901 10.622485 43 H 2.927580 4.311146 4.259460 5.312241 5.292635 44 H 9.750848 8.196779 10.477762 9.042757 10.155904 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323065 3.301017 0.000000 34 H 9.926051 2.578044 1.778475 0.000000 35 H 8.219011 3.061664 4.289493 4.727678 0.000000 36 H 9.955254 2.501203 4.743092 4.520061 1.775665 37 H 9.049652 2.483879 4.905980 4.855763 1.774301 38 H 8.613631 4.033235 2.566672 3.473944 3.486925 39 H 10.381232 4.310302 4.507691 4.621309 3.490966 40 H 13.895279 4.521078 6.125993 4.662536 6.452679 41 H 12.859434 5.808499 6.569963 6.159499 5.525944 42 H 11.905649 4.726894 3.641063 2.544243 6.711926 43 H 6.626660 5.172336 4.590748 5.262996 5.934250 44 H 11.147436 6.857701 4.779904 5.184215 7.047455 45 H 4.583085 6.842665 5.943462 7.047639 6.647619 46 H 4.597651 5.563017 4.412894 5.915811 3.817464 47 H 2.673696 8.957248 7.720606 9.090483 8.141767 48 H 2.673387 8.041580 6.636980 8.267087 6.066380 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983404 4.821882 0.000000 39 H 3.133831 4.672216 2.394668 0.000000 40 H 4.961202 6.180782 6.006826 4.954205 0.000000 41 H 4.505162 6.274352 4.731615 2.501101 4.303187 42 H 6.195799 7.016084 4.496714 5.224892 4.234245 43 H 6.849198 5.674910 6.556671 8.261229 9.376033 44 H 7.091666 8.242645 3.647986 4.460057 6.724185 45 H 7.970148 6.712368 7.409566 9.223226 11.207133 46 H 5.513654 4.974403 4.242880 5.854036 9.416260 47 H 9.700416 8.515558 8.757521 10.637816 13.290354 48 H 7.821858 7.237629 6.324751 7.910421 11.839944 41 42 43 44 45 41 H 0.000000 42 H 5.989798 0.000000 43 H 10.432955 7.587124 0.000000 44 H 5.409292 4.166864 9.274829 0.000000 45 H 11.589693 9.337780 2.281255 10.236693 0.000000 46 H 8.334648 7.935682 4.777576 7.401008 4.298872 47 H 13.105051 11.246524 4.716190 11.429251 2.459456 48 H 10.351875 10.136303 6.332082 8.995905 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1771113241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228524338 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1527. 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 3.33D-15 for 1527. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1518 836. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001208 -0.000001775 -0.000001440 2 9 0.000000813 -0.000001212 0.000000986 3 9 -0.000000679 0.000000883 0.000002692 4 8 -0.000000546 0.000000759 0.000000503 5 7 0.000000472 -0.000000596 0.000002206 6 7 0.000000185 -0.000000160 -0.000001346 7 7 -0.000000258 0.000000272 0.000002702 8 7 0.000000298 -0.000000311 0.000003941 9 7 -0.000000787 0.000001241 -0.000003417 10 6 0.000000014 0.000000061 0.000000651 11 6 0.000000246 -0.000000242 -0.000000626 12 6 0.000000537 -0.000000707 0.000001206 13 6 -0.000000130 0.000000282 0.000001074 14 6 -0.000000393 0.000000531 -0.000001251 15 6 0.000000414 -0.000000578 -0.000001063 16 6 0.000000223 -0.000000393 0.000001572 17 6 -0.000000886 0.000001124 0.000001362 18 6 0.000000575 -0.000000716 -0.000001860 19 6 0.000000025 -0.000000177 0.000001812 20 6 -0.000001020 0.000001325 0.000002041 21 6 0.000000572 -0.000000956 0.000003214 22 6 0.000001161 -0.000001518 -0.000001956 23 6 -0.000000446 0.000000705 0.000002136 24 6 0.000000220 -0.000000294 -0.000002197 25 6 -0.000000226 0.000000106 0.000003765 26 6 0.000000587 -0.000000758 -0.000002823 27 6 -0.000000384 0.000000571 -0.000001892 28 6 0.000000285 -0.000000393 -0.000003080 29 6 -0.000000685 0.000000974 -0.000002184 30 6 -0.000000250 0.000000527 -0.000002862 31 6 -0.000000658 0.000000866 -0.000003088 32 1 0.000000523 -0.000000737 -0.000000567 33 1 0.000000549 -0.000000808 0.000000884 34 1 0.000000921 -0.000001371 0.000001105 35 1 -0.000000733 0.000001088 -0.000001315 36 1 -0.000000593 0.000000835 -0.000000894 37 1 -0.000000222 0.000000361 -0.000002087 38 1 -0.000000619 0.000000806 0.000001337 39 1 -0.000001153 0.000001607 0.000001354 40 1 0.000000461 -0.000000683 0.000002015 41 1 -0.000001453 0.000001999 0.000002293 42 1 0.000000981 -0.000001535 0.000003157 43 1 0.000001549 -0.000002113 -0.000002228 44 1 -0.000000590 0.000000716 0.000004241 45 1 0.000001076 -0.000001455 -0.000003053 46 1 -0.000000627 0.000000947 -0.000001444 47 1 0.000000594 -0.000000756 -0.000003573 48 1 -0.000001148 0.000001657 -0.000002001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004241 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000031 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= 3.87D-11 DEPred=-2.21D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.29217217D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 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1.85976 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.066441D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632923 2.627159 2 9 0 -3.562642 -1.018304 1.751372 3 9 0 -6.953617 -0.906255 -1.480885 4 8 0 -0.769910 0.275708 -1.203493 5 7 0 -2.138938 1.986192 0.764075 6 7 0 1.556364 -1.068368 0.257617 7 7 0 -1.855381 2.696716 -0.349259 8 7 0 -3.726548 3.486160 0.631550 9 7 0 8.613720 0.927770 -1.745956 10 6 0 -1.497854 -0.216111 -0.101702 11 6 0 -0.873060 -1.582479 0.305144 12 6 0 -1.381966 0.793746 1.068177 13 6 0 -2.971753 -0.418650 -0.466330 14 6 0 -0.802272 -2.536190 -0.888776 15 6 0 0.489348 -1.405875 0.914313 16 6 0 -3.934341 -0.803530 0.467701 17 6 0 -3.417783 -0.208113 -1.772174 18 6 0 2.655957 -0.964152 1.077936 19 6 0 -5.274488 -0.974049 0.158764 20 6 0 -4.752334 -0.368043 -2.134222 21 6 0 -3.261078 2.458891 1.325339 22 6 0 2.411910 -1.233587 2.402323 23 6 0 -5.660340 -0.748620 -1.156069 24 6 0 3.943101 -0.572114 0.491571 25 6 0 -2.836259 3.584667 -0.383317 26 6 0 5.139614 -0.645040 1.221756 27 6 0 3.982976 -0.109288 -0.832948 28 6 0 6.342531 -0.258825 0.652484 29 6 0 5.180509 0.278086 -1.414070 30 6 0 6.367935 0.206276 -0.671328 31 6 0 7.605670 0.603748 -1.263609 32 1 0 -1.531021 -2.008844 1.069244 33 1 0 -0.331476 1.063784 1.198732 34 1 0 -1.765591 0.383496 2.000913 35 1 0 -0.133808 -2.135203 -1.652082 36 1 0 -1.794021 -2.674817 -1.327281 37 1 0 -0.424456 -3.511208 -0.570289 38 1 0 -0.985480 1.225351 -1.277957 39 1 0 -2.686377 0.083318 -2.517774 40 1 0 -5.988713 -1.269655 0.918531 41 1 0 -5.088775 -0.202655 -3.151977 42 1 0 -3.687188 2.036025 2.224046 43 1 0 3.095209 -1.209230 3.239881 44 1 0 -2.900720 4.328101 -1.165734 45 1 0 5.137244 -1.017441 2.241144 46 1 0 3.057530 -0.055964 -1.396253 47 1 0 7.264159 -0.319573 1.222250 48 1 0 5.204171 0.637886 -2.437762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545659 4.266737 6.301764 0.000000 5 N 4.998358 3.468239 6.048739 2.944710 0.000000 6 N 2.562172 5.332732 8.687258 3.058256 4.821005 7 N 5.869810 4.596603 6.344604 2.787336 1.350837 8 N 7.094581 4.644465 5.845483 4.734564 2.188144 9 N 9.345231 12.817266 15.677242 9.421887 11.092347 10 C 3.815790 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395722 3.814246 12 C 3.593751 2.916440 6.358539 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826790 14 C 3.952737 4.110231 6.391114 2.829640 4.997052 15 C 1.749183 4.155659 7.834815 2.983044 4.293783 16 C 5.235003 1.353551 3.594936 3.737817 3.330745 17 C 6.233254 3.618393 3.615851 2.751129 3.589287 18 C 2.536736 6.255191 9.944588 4.298690 5.638621 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394374 4.115342 2.358425 4.140093 4.557673 21 C 5.884007 3.516153 5.730092 4.167397 1.340768 22 C 1.712529 6.013763 10.143941 5.040223 5.810425 23 C 7.505944 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623802 11.078840 5.079814 6.603815 25 C 7.016589 5.125609 6.190774 3.986440 2.087555 26 C 4.702764 8.726344 12.394303 6.453842 7.753075 27 C 4.966843 8.027538 10.984720 4.782829 6.664784 28 C 6.077139 9.994839 13.481765 7.370020 8.774273 29 C 6.285550 9.388468 12.191970 5.954144 7.825359 30 C 6.759511 10.294922 13.392418 7.157992 8.808823 31 C 8.184058 11.681282 14.638995 8.382217 10.048882 32 H 2.797431 2.360922 6.092898 3.311163 4.052531 33 H 3.241600 3.883418 7.410409 2.565925 2.075255 34 H 3.293331 2.292751 6.379812 3.357263 2.058590 35 H 4.400724 4.958615 6.931769 2.533446 5.181144 36 H 4.822401 3.917927 5.456449 3.125656 5.120326 37 H 3.893446 4.631727 7.088365 3.854999 5.911124 38 H 5.145171 4.566463 6.340630 0.976647 2.465611 39 H 6.426975 4.495221 4.501526 2.331780 3.832904 40 H 6.972899 2.577328 2.611570 5.841835 5.044320 41 H 8.347081 5.199730 2.601008 4.762144 5.369176 42 H 5.780788 3.093195 5.749182 4.832934 2.128633 43 H 2.449400 6.824888 11.106590 6.073529 6.613367 44 H 7.958278 6.126312 6.627502 4.578610 3.128740 45 H 4.435313 8.713661 12.651276 6.959326 8.009142 46 H 4.893346 7.393261 10.047548 3.846616 5.986709 47 H 6.780769 10.862219 14.484346 8.413373 9.692507 48 H 7.109452 9.856409 12.292754 6.110992 8.123480 6 7 8 9 10 6 N 0.000000 7 N 5.117045 0.000000 8 N 6.985178 2.255322 0.000000 9 N 7.602970 10.708969 12.824981 0.000000 10 C 3.191191 2.945109 4.383098 10.308054 0.000000 11 C 2.483680 4.438998 5.825808 10.025336 1.556551 12 C 3.571870 2.419616 3.596777 10.385136 1.549792 13 C 4.631422 3.311419 4.125845 11.733434 1.531781 14 C 3.005308 5.365018 6.865237 10.069493 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501101 4.152255 4.297844 12.858909 2.570165 17 C 5.440792 3.592189 4.418244 12.085031 2.544930 18 C 1.375824 5.982558 7.793645 6.859204 4.382381 19 C 6.832218 5.042112 4.744798 14.146632 3.860735 20 C 6.783142 4.579430 4.853515 13.434332 3.840033 21 C 6.065420 2.199277 1.324118 12.360745 3.507283 22 C 2.314956 6.420923 7.943067 7.768020 4.753068 23 C 7.360813 5.196056 4.986832 14.384264 4.326840 24 C 2.448983 6.709294 8.678289 5.391740 5.484770 25 C 6.430915 1.323533 1.353615 11.832917 4.039375 26 C 3.734763 7.909827 9.799183 4.832231 6.781704 27 C 2.828006 6.495693 8.631846 4.832480 5.530428 28 C 4.870183 8.771800 10.742985 3.509818 7.876691 29 C 4.212114 7.515806 9.685658 3.509869 6.824007 30 C 5.063484 8.598194 10.693630 2.592090 7.897691 31 C 6.457880 9.732833 11.845636 1.163535 9.213922 32 H 3.327939 4.925409 5.933547 10.929997 2.141520 33 H 2.999284 2.717541 4.209052 9.418398 2.165571 34 H 4.022731 3.298842 3.917529 11.048319 2.202771 35 H 2.764375 5.292315 7.051417 9.268758 2.819080 36 H 4.039512 5.460188 6.747541 11.021570 2.763149 37 H 3.252160 6.374537 7.830159 10.137818 3.497059 38 H 3.752346 1.945282 4.033724 9.615208 1.929745 39 H 5.199040 3.496121 4.751792 11.357861 2.709178 40 H 7.576642 5.867182 5.274231 15.005306 4.724261 41 H 7.518820 5.168793 5.456930 13.820750 4.711589 42 H 6.403040 3.227062 2.154179 12.973106 3.908248 43 H 3.358837 7.255803 8.682537 7.738172 5.766168 44 H 7.142367 2.102566 2.149672 12.020035 4.873404 45 H 4.093858 8.330783 10.071744 5.636195 7.082061 46 H 2.452294 5.728013 7.917218 5.653431 4.738463 47 H 5.836963 9.733120 11.645951 3.491050 8.862078 48 H 4.845912 7.644468 9.863624 3.491082 7.148680 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060896 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163009 3.070257 1.395394 3.827793 4.486793 17 C 3.560863 3.635363 1.395886 3.611265 4.890554 18 C 3.665174 4.403989 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851633 5.829162 20 C 4.740688 4.792127 2.440265 4.674932 6.151901 21 C 4.803758 2.523866 3.402062 5.991566 5.401023 22 C 3.912916 4.503722 6.154438 4.781116 2.437232 23 C 5.074300 5.062672 2.795197 5.183405 6.522050 24 C 4.924530 5.527602 6.982573 5.318037 3.578027 25 C 5.570236 3.465695 4.006470 6.469736 6.135879 26 C 6.153960 6.680172 8.288254 6.583069 4.722115 27 C 5.200638 5.763016 6.971253 5.365778 4.115762 28 C 7.344213 7.806956 9.382600 7.655722 5.970262 29 C 6.562248 7.035164 8.236687 6.632477 5.501280 30 C 7.522310 7.964419 9.362816 7.679861 6.298498 31 C 8.895473 9.287138 10.656586 8.982939 7.708695 32 H 1.094783 2.806551 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187976 2.617987 34 H 2.745414 1.088793 2.861041 4.219342 3.076897 35 H 2.163962 4.187654 3.522285 1.090995 2.739822 36 H 2.169374 4.235438 2.686741 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728876 39 H 3.745913 3.881396 2.131157 3.614597 4.907356 40 H 5.161783 5.049963 3.426966 5.636456 6.479494 41 H 5.623864 5.704642 3.426534 5.379738 7.006990 42 H 4.969413 2.862401 3.711523 6.238393 5.568260 43 H 4.949662 5.364076 7.153254 5.830693 3.498206 44 H 6.419489 4.448443 4.798527 7.183223 6.978369 45 H 6.339646 6.867048 8.569994 6.883374 4.849154 46 H 4.546926 5.148256 6.111345 4.615964 3.708980 47 H 8.285550 8.718870 10.374729 8.627695 6.868256 48 H 7.027537 7.462781 8.476351 6.967888 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620439 6.751669 0.000000 19 C 1.385825 2.786133 7.983541 0.000000 20 C 2.762021 1.392007 8.096671 2.428512 0.000000 21 C 3.439800 4.090483 6.840302 4.147264 4.709985 22 C 6.648505 7.243158 1.373373 8.011343 8.523836 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880877 7.709711 1.467739 9.232348 9.085539 25 C 4.602857 4.080720 7.279523 5.198145 4.728734 26 C 9.106612 9.076539 2.508201 10.473382 10.449400 27 C 8.053421 7.460774 2.478558 9.350505 8.835492 28 C 10.292957 10.057100 3.777476 11.649482 11.440004 29 C 9.369709 8.619469 3.758539 10.646530 9.979853 30 C 10.414125 9.856158 4.267154 11.731506 11.230774 31 C 11.753711 11.065002 5.695683 13.054159 12.426689 32 H 2.755102 3.856963 4.315350 3.989150 4.830246 33 H 4.123337 4.468702 3.612737 5.446803 5.718627 34 H 2.909167 4.161241 4.713610 4.189129 5.156043 35 H 4.550921 3.809539 4.075187 5.572614 4.968510 36 H 3.362238 2.986496 5.339827 4.149046 3.837183 37 H 4.552828 4.616814 4.323550 5.521911 5.572782 38 H 3.982394 2.866211 4.858417 5.029624 4.178670 39 H 3.355141 1.084345 6.524328 3.870426 2.149190 40 H 2.154289 3.869942 8.651535 1.083857 3.414797 41 H 3.846536 2.167049 8.857365 3.404489 1.084607 42 H 3.347971 4.591134 7.109860 3.980635 5.090047 43 H 7.567308 8.279009 2.219687 8.921907 9.548429 44 H 5.483624 4.605688 7.994915 5.958345 5.140060 45 H 9.245784 9.484209 2.740926 10.618020 10.833711 46 H 7.274575 6.487999 2.666023 8.525460 7.850857 47 H 11.234321 11.094272 4.655301 12.600674 12.476552 48 H 9.696999 8.688889 4.628180 10.915244 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711897 8.835076 0.000000 24 C 7.860175 2.536349 9.745356 0.000000 25 C 2.089819 7.649747 5.229719 8.000249 0.000000 26 C 8.956380 3.029934 11.059105 1.403614 9.169582 27 C 7.983111 3.768193 9.669887 1.403619 7.768491 28 C 10.003400 4.411562 12.148238 2.425141 10.004774 29 C 9.138963 4.951278 10.892415 2.426002 8.732955 30 C 10.088550 5.212549 12.075852 2.799651 9.808857 31 C 11.323887 6.617402 13.335198 4.228206 10.894709 32 H 4.797847 4.233772 4.857105 5.688929 5.924605 33 H 3.247294 3.775276 6.101368 4.631224 3.889945 34 H 2.645779 4.497510 5.139776 5.981677 4.132600 35 H 6.304803 4.871528 5.719371 4.864122 6.452125 36 H 5.961846 5.803184 4.322959 6.375277 6.415487 37 H 6.876184 4.697760 5.948909 5.370416 7.496880 38 H 3.671118 5.579704 5.075996 5.536517 3.129239 39 H 4.554464 7.206533 3.375028 7.309974 4.103391 40 H 4.637622 8.530732 2.164087 9.965429 5.932724 41 H 5.520024 9.390066 2.146722 9.746113 5.204144 42 H 1.080769 6.922509 4.803411 8.247737 3.149716 43 H 7.584389 1.081201 9.807966 2.945853 8.443419 44 H 3.135163 8.478646 5.778295 8.578849 1.081215 45 H 9.135392 2.738639 11.322595 2.164555 9.573084 46 H 7.325049 4.028994 8.748641 2.148144 7.001213 47 H 10.886280 5.076644 13.148504 3.409853 10.947117 48 H 9.441261 5.892839 11.027363 3.411068 8.806405 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810330 6.134396 8.076452 7.512758 8.386290 33 H 5.731791 4.911040 6.825690 6.150287 7.008177 34 H 7.024730 6.428034 8.244542 7.740899 8.563090 35 H 6.187771 4.660819 7.125643 5.841454 6.979761 36 H 7.661128 6.340348 8.715502 7.574381 8.680351 37 H 6.510393 5.573824 7.606923 6.818090 7.743802 38 H 6.874861 5.163802 7.721990 6.239812 7.448438 39 H 8.704064 6.881571 9.575426 7.946319 9.241485 40 H 11.149966 10.190619 12.375465 11.514688 12.545627 41 H 11.133067 9.363935 12.047898 10.426390 11.729324 42 H 9.279285 8.531061 10.408237 9.744859 10.622460 43 H 2.927582 4.311141 4.259459 5.312236 5.292631 44 H 9.750857 8.196734 10.477762 9.042707 10.155878 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323043 3.301018 0.000000 34 H 9.926034 2.578046 1.778475 0.000000 35 H 8.219020 3.061664 4.289490 4.727677 0.000000 36 H 9.955262 2.501204 4.743091 4.520062 1.775665 37 H 9.049667 2.483879 4.905979 4.855764 1.774301 38 H 8.613621 4.033235 2.566673 3.473943 3.486924 39 H 10.381234 4.310300 4.507692 4.621307 3.490969 40 H 13.895273 4.521076 6.125992 4.662533 6.452684 41 H 12.859438 5.808497 6.569964 6.159497 5.525950 42 H 11.905620 4.726900 3.641061 2.544244 6.711931 43 H 6.626657 5.172335 4.590757 5.263002 5.934246 44 H 11.147404 6.857702 4.779904 5.184215 7.047456 45 H 4.583086 6.842659 5.943485 7.047656 6.647600 46 H 4.597651 5.563022 4.412837 5.915771 3.817502 47 H 2.673696 8.957245 7.720614 9.090489 8.141757 48 H 2.673387 8.041584 6.636931 8.267050 6.066410 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983401 4.821881 0.000000 39 H 3.133829 4.672216 2.394668 0.000000 40 H 4.961208 6.180785 6.006825 4.954205 0.000000 41 H 4.505164 6.274354 4.731615 2.501102 4.303187 42 H 6.195808 7.016090 4.496714 5.224896 4.234253 43 H 6.849196 5.674904 6.556681 8.261235 9.376031 44 H 7.091667 8.242646 3.647985 4.460060 6.724190 45 H 7.970131 6.712342 7.409584 9.223232 11.207133 46 H 5.513683 4.974450 4.242840 5.854030 9.416250 47 H 9.700408 8.515546 8.757532 10.637822 13.290354 48 H 7.821883 7.237670 6.324717 7.910417 11.839935 41 42 43 44 45 41 H 0.000000 42 H 5.989805 0.000000 43 H 10.432959 7.587128 0.000000 44 H 5.409297 4.166864 9.274840 0.000000 45 H 11.589697 9.337801 2.281264 10.236723 0.000000 46 H 8.334648 7.935628 4.777570 7.400939 4.298872 47 H 13.105056 11.246529 4.716192 11.429265 2.459457 48 H 10.351876 10.136247 6.332076 8.995832 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1770656194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228067573 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1466 488. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001308 -0.000001665 -0.000001299 2 9 0.000000886 -0.000001200 0.000001080 3 9 -0.000000634 0.000000893 0.000002689 4 8 -0.000000536 0.000000775 0.000000677 5 7 0.000000292 -0.000000451 0.000002455 6 7 0.000000066 -0.000000164 -0.000001455 7 7 -0.000000180 0.000000186 0.000002660 8 7 0.000000255 -0.000000619 0.000004198 9 7 -0.000000819 0.000001218 -0.000003380 10 6 -0.000000091 0.000000060 0.000000470 11 6 0.000000135 -0.000000281 -0.000000583 12 6 0.000000459 -0.000000803 0.000001213 13 6 -0.000000261 0.000000219 0.000001257 14 6 -0.000000374 0.000000639 -0.000001264 15 6 0.000000494 -0.000000650 -0.000001266 16 6 0.000000254 -0.000000328 0.000001103 17 6 -0.000000775 0.000001107 0.000001568 18 6 0.000000559 -0.000000656 -0.000001832 19 6 0.000000116 -0.000000173 0.000001850 20 6 -0.000000928 0.000001355 0.000001994 21 6 0.000000519 -0.000000901 0.000003155 22 6 0.000001104 -0.000001617 -0.000001903 23 6 -0.000000628 0.000000638 0.000002264 24 6 0.000000225 -0.000000288 -0.000002197 25 6 -0.000000108 0.000000268 0.000003570 26 6 0.000000549 -0.000000768 -0.000002775 27 6 -0.000000370 0.000000546 -0.000001864 28 6 0.000000367 -0.000000333 -0.000003174 29 6 -0.000000633 0.000000976 -0.000002255 30 6 -0.000000319 0.000000473 -0.000002763 31 6 -0.000000554 0.000000910 -0.000003165 32 1 0.000000523 -0.000000732 -0.000000582 33 1 0.000000582 -0.000000819 0.000000873 34 1 0.000000978 -0.000001314 0.000001122 35 1 -0.000000753 0.000001049 -0.000001311 36 1 -0.000000577 0.000000841 -0.000000884 37 1 -0.000000209 0.000000346 -0.000002077 38 1 -0.000000587 0.000000818 0.000001251 39 1 -0.000001194 0.000001614 0.000001323 40 1 0.000000450 -0.000000680 0.000001976 41 1 -0.000001466 0.000002004 0.000002267 42 1 0.000001089 -0.000001525 0.000003038 43 1 0.000001512 -0.000002123 -0.000002200 44 1 -0.000000587 0.000000742 0.000004219 45 1 0.000001076 -0.000001411 -0.000003051 46 1 -0.000000665 0.000000924 -0.000001438 47 1 0.000000577 -0.000000729 -0.000003586 48 1 -0.000001128 0.000001627 -0.000001968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004219 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000033 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -3.41D-11 DEPred=-6.07D-12 R= 5.62D+00 Trust test= 5.62D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.82342314D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07533 -0.00000 0.00000 -0.00000 -0.00000 2.07533 A72 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A73 2.07375 -0.00000 0.00000 -0.00000 -0.00000 2.07375 A74 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 0.00000 0.00000 0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85312 0.00000 0.00000 -0.00000 -0.00000 -2.85312 D6 -0.76855 -0.00000 0.00000 -0.00000 -0.00000 -0.76855 D7 1.34125 0.00000 0.00000 -0.00000 -0.00000 1.34125 D8 3.00616 -0.00000 0.00000 -0.00001 -0.00001 3.00616 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01163 -0.00000 0.00000 -0.00000 -0.00000 -1.01163 D11 1.06833 -0.00000 0.00000 -0.00000 -0.00000 1.06832 D12 3.13616 -0.00000 0.00000 -0.00001 -0.00001 3.13616 D13 1.94720 -0.00000 0.00000 -0.00001 -0.00001 1.94719 D14 -2.25603 -0.00000 0.00000 -0.00001 -0.00001 -2.25604 D15 -0.18819 -0.00000 0.00000 -0.00001 -0.00001 -0.18821 D16 -0.02037 -0.00000 0.00000 -0.00000 -0.00000 -0.02038 D17 3.12989 -0.00000 0.00000 -0.00000 -0.00000 3.12989 D18 -2.99385 0.00000 0.00000 0.00001 0.00001 -2.99384 D19 0.15641 0.00000 0.00000 0.00001 0.00001 0.15642 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12690 -0.00000 0.00000 -0.00000 -0.00000 3.12690 D22 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D23 -3.12778 -0.00000 0.00000 -0.00000 -0.00000 -3.12778 D24 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D25 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D26 0.01768 -0.00000 0.00000 0.00000 0.00000 0.01768 D27 -3.13304 -0.00000 0.00000 0.00000 0.00000 -3.13304 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.93661 -0.00000 0.00000 -0.00001 -0.00001 -0.93662 D31 1.22120 -0.00000 0.00000 -0.00001 -0.00001 1.22119 D32 -3.01189 -0.00000 0.00000 -0.00001 -0.00001 -3.01189 D33 -3.00727 -0.00000 0.00000 -0.00001 -0.00001 -3.00728 D34 -0.84946 -0.00000 0.00000 -0.00001 -0.00001 -0.84947 D35 1.20064 -0.00000 0.00000 -0.00001 -0.00001 1.20063 D36 1.16884 0.00000 0.00000 -0.00001 -0.00001 1.16884 D37 -2.95653 0.00000 0.00000 -0.00001 -0.00001 -2.95654 D38 -0.90643 -0.00000 0.00000 -0.00001 -0.00001 -0.90644 D39 1.23629 0.00000 0.00000 0.00000 0.00000 1.23629 D40 -0.84481 0.00000 0.00000 0.00000 0.00000 -0.84481 D41 -2.95509 0.00000 0.00000 0.00000 0.00000 -2.95508 D42 -2.98970 0.00000 0.00000 0.00000 0.00000 -2.98970 D43 1.21239 -0.00000 0.00000 0.00000 0.00000 1.21239 D44 -0.89788 0.00000 0.00000 0.00000 0.00000 -0.89788 D45 -0.88608 -0.00000 0.00000 0.00000 0.00000 -0.88608 D46 -2.96718 -0.00000 0.00000 0.00000 0.00000 -2.96718 D47 1.20573 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-0.00000 0.00000 -0.00000 -0.00000 3.13572 D84 -0.00595 0.00000 0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 -0.00000 0.00000 -0.00000 -0.00000 -3.12643 D87 3.13051 0.00000 0.00000 0.00000 0.00000 3.13052 D88 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96777 -0.00000 0.00000 -0.00003 -0.00003 -2.96780 D90 0.17586 -0.00000 0.00000 -0.00003 -0.00003 0.17583 D91 0.18838 -0.00000 0.00000 -0.00003 -0.00003 0.18835 D92 -2.95118 -0.00000 0.00000 -0.00004 -0.00004 -2.95121 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00000 -0.00000 0.02244 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.041612D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632892 2.627162 2 9 0 -3.562648 -1.018319 1.751362 3 9 0 -6.953607 -0.906264 -1.480912 4 8 0 -0.769906 0.275733 -1.203474 5 7 0 -2.138957 1.986191 0.764101 6 7 0 1.556369 -1.068363 0.257615 7 7 0 -1.855397 2.696729 -0.349223 8 7 0 -3.726586 3.486140 0.631573 9 7 0 8.613737 0.927712 -1.745979 10 6 0 -1.497856 -0.216100 -0.101693 11 6 0 -0.873056 -1.582468 0.305143 12 6 0 -1.381979 0.793747 1.068195 13 6 0 -2.971750 -0.418643 -0.466331 14 6 0 -0.802264 -2.536170 -0.888784 15 6 0 0.489351 -1.405862 0.914313 16 6 0 -3.934342 -0.803538 0.467691 17 6 0 -3.417775 -0.208097 -1.772176 18 6 0 2.655961 -0.964139 1.077936 19 6 0 -5.274486 -0.974062 0.158745 20 6 0 -4.752323 -0.368031 -2.134232 21 6 0 -3.261110 2.458870 1.325356 22 6 0 2.411910 -1.233560 2.402325 23 6 0 -5.660333 -0.748623 -1.156088 24 6 0 3.943107 -0.572113 0.491567 25 6 0 -2.836286 3.584668 -0.383283 26 6 0 5.139615 -0.644998 1.221766 27 6 0 3.982992 -0.109341 -0.832970 28 6 0 6.342534 -0.258798 0.652489 29 6 0 5.180526 0.278018 -1.414098 30 6 0 6.367946 0.206247 -0.671342 31 6 0 7.605684 0.603704 -1.263629 32 1 0 -1.531015 -2.008842 1.069240 33 1 0 -0.331490 1.063791 1.198756 34 1 0 -1.765603 0.383487 2.000927 35 1 0 -0.133805 -2.135173 -1.652089 36 1 0 -1.794014 -2.674800 -1.327288 37 1 0 -0.424441 -3.511188 -0.570305 38 1 0 -0.985482 1.225376 -1.277933 39 1 0 -2.686367 0.083346 -2.517769 40 1 0 -5.988713 -1.269679 0.918506 41 1 0 -5.088759 -0.202636 -3.151988 42 1 0 -3.687224 2.035988 2.224055 43 1 0 3.095207 -1.209199 3.239884 44 1 0 -2.900748 4.328110 -1.165694 45 1 0 5.137239 -1.017354 2.241170 46 1 0 3.057549 -0.056048 -1.396285 47 1 0 7.264156 -0.319514 1.222267 48 1 0 5.204194 0.637775 -2.437804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545643 4.266736 6.301764 0.000000 5 N 4.998337 3.468236 6.048738 2.944710 0.000000 6 N 2.562172 5.332740 8.687257 3.058257 4.821023 7 N 5.869787 4.596601 6.344605 2.787338 1.350837 8 N 7.094562 4.644454 5.845465 4.734560 2.188144 9 N 9.345232 12.817284 15.677242 9.421897 11.092398 10 C 3.815779 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105434 6.373409 2.395721 3.814247 12 C 3.593731 2.916439 6.358539 2.409036 1.444788 13 C 4.998378 2.372116 4.137913 2.423563 2.826789 14 C 3.952746 4.110226 6.391105 2.829642 4.997052 15 C 1.749184 4.155663 7.834815 2.983038 4.293786 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233248 3.618393 3.615851 2.751130 3.589286 18 C 2.536737 6.255201 9.944589 4.298684 5.638633 19 C 6.554719 2.338541 2.347876 4.869175 4.354434 20 C 7.394371 4.115342 2.358425 4.140094 4.557672 21 C 5.883989 3.516141 5.730079 4.167393 1.340768 22 C 1.712529 6.013770 10.143942 5.040209 5.810419 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623814 11.078840 5.079813 6.603840 25 C 7.016567 5.125603 6.190766 3.986438 2.087555 26 C 4.702765 8.726351 12.394302 6.453834 7.753078 27 C 4.966845 8.027558 10.984721 4.782844 6.664844 28 C 6.077140 9.994849 13.481764 7.370016 8.774287 29 C 6.285552 9.388489 12.191971 5.954159 7.825423 30 C 6.759512 10.294938 13.392418 7.157998 8.808865 31 C 8.184060 11.681300 14.638994 8.382225 10.048930 32 H 2.797434 2.360923 6.092902 3.311163 4.052529 33 H 3.241576 3.883418 7.410409 2.565922 2.075255 34 H 3.293313 2.292753 6.379816 3.357263 2.058590 35 H 4.400733 4.958609 6.931754 2.533446 5.181144 36 H 4.822408 3.917917 5.456438 3.125663 5.120325 37 H 3.893462 4.631725 7.088360 3.855000 5.911124 38 H 5.145152 4.566462 6.340631 0.976646 2.465613 39 H 6.426967 4.495221 4.501525 2.331782 3.832904 40 H 6.972903 2.577329 2.611570 5.841835 5.044319 41 H 8.347077 5.199730 2.601008 4.762145 5.369176 42 H 5.780773 3.093179 5.749164 4.832929 2.128632 43 H 2.449399 6.824893 11.106591 6.073513 6.613358 44 H 7.958256 6.126306 6.627495 4.578610 3.128740 45 H 4.435313 8.713664 12.651276 6.959311 8.009122 46 H 4.893348 7.393285 10.047550 3.846644 5.986793 47 H 6.780769 10.862226 14.484344 8.413364 9.692509 48 H 7.109454 9.856434 12.292755 6.111017 8.123564 6 7 8 9 10 6 N 0.000000 7 N 5.117062 0.000000 8 N 6.985195 2.255322 0.000000 9 N 7.602970 10.709020 12.825048 0.000000 10 C 3.191198 2.945110 4.383092 10.308069 0.000000 11 C 2.483680 4.438999 5.825802 10.025335 1.556552 12 C 3.571888 2.419616 3.596776 10.385175 1.549792 13 C 4.631425 3.311420 4.125833 11.733443 1.531780 14 C 3.005301 5.365020 6.865228 10.069475 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529188 16 C 5.501106 4.152255 4.297831 12.858921 2.570165 17 C 5.440792 3.592190 4.418230 12.085032 2.544930 18 C 1.375824 5.982566 7.793659 6.859205 4.382383 19 C 6.832221 5.042113 4.744782 14.146641 3.860734 20 C 6.783140 4.579431 4.853498 13.434331 3.840033 21 C 6.065439 2.199277 1.324117 12.360806 3.507278 22 C 2.314956 6.420911 7.943064 7.768023 4.753062 23 C 7.360813 5.196057 4.986815 14.384267 4.326840 24 C 2.448983 6.709315 8.678318 5.391741 5.484777 25 C 6.430931 1.323533 1.353615 11.832979 4.039372 26 C 3.734766 7.909825 9.799191 4.832231 6.781704 27 C 2.828002 6.495754 8.631915 4.832480 5.530447 28 C 4.870184 8.771809 10.743005 3.509818 7.876695 29 C 4.212111 7.515872 9.685735 3.509869 6.824027 30 C 5.063484 8.598235 10.693683 2.592090 7.897703 31 C 6.457879 9.732880 11.845698 1.163535 9.213935 32 H 3.327938 4.925409 5.933540 10.929995 2.141520 33 H 2.999307 2.717539 4.209055 9.418443 2.165571 34 H 4.022748 3.298842 3.917529 11.048356 2.202772 35 H 2.764370 5.292317 7.051407 9.268741 2.819079 36 H 4.039507 5.460192 6.747529 11.021555 2.763150 37 H 3.252146 6.374539 7.830151 10.137786 3.497059 38 H 3.752353 1.945285 4.033722 9.615231 1.929745 39 H 5.199038 3.496123 4.751780 11.357859 2.709179 40 H 7.576646 5.867182 5.274216 15.005317 4.724260 41 H 7.518817 5.168794 5.456914 13.820743 4.711589 42 H 6.403058 3.227062 2.154179 12.973168 3.908240 43 H 3.358837 7.255787 8.682532 7.738178 5.766161 44 H 7.142382 2.102567 2.149672 12.020100 4.873402 45 H 4.093864 8.330756 10.071725 5.636194 7.082054 46 H 2.452287 5.728103 7.917309 5.653432 4.738491 47 H 5.836965 9.733116 11.645957 3.491049 8.862077 48 H 4.845908 7.644560 9.863726 3.491083 7.148706 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060892 0.000000 15 C 1.502808 2.892030 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395393 3.827786 4.486795 17 C 3.560863 3.635363 1.395886 3.611260 4.890552 18 C 3.665174 4.404000 5.861183 4.277685 2.217225 19 C 4.445692 4.370796 2.449857 4.851625 5.829164 20 C 4.740687 4.792128 2.440265 4.674926 6.151899 21 C 4.803754 2.523866 3.402052 5.991557 5.401025 22 C 3.912916 4.503717 6.154436 4.781119 2.437232 23 C 5.074299 5.062673 2.795197 5.183397 6.522050 24 C 4.924530 5.527623 6.982577 5.318029 3.578027 25 C 5.570234 3.465695 4.006463 6.469732 6.135879 26 C 6.153963 6.680176 8.288254 6.583075 4.722117 27 C 5.200635 5.763064 6.971265 5.365751 4.115760 28 C 7.344215 7.806968 9.382601 7.655722 5.970264 29 C 6.562245 7.035213 8.236699 6.632450 5.501279 30 C 7.522309 7.964451 9.362823 7.679847 6.298498 31 C 8.895472 9.287174 10.656594 8.982923 7.708695 32 H 1.094783 2.806549 2.638641 2.154765 2.114112 33 H 2.845088 1.092472 3.455590 4.187979 2.617991 34 H 2.745415 1.088793 2.861043 4.219342 3.076901 35 H 2.163962 4.187656 3.522277 1.090995 2.739824 36 H 2.169374 4.235437 2.686737 1.093193 3.442199 37 H 2.165092 4.704681 4.007921 1.093087 2.733405 38 H 3.225330 2.418229 2.703101 3.786058 3.728872 39 H 3.745913 3.881397 2.131158 3.614595 4.907353 40 H 5.161782 5.049964 3.426966 5.636448 6.479497 41 H 5.623864 5.704642 3.426534 5.379732 7.006987 42 H 4.969406 2.862399 3.711509 6.238380 5.568262 43 H 4.949662 5.364068 7.153250 5.830698 3.498206 44 H 6.419488 4.448443 4.798522 7.183220 6.978369 45 H 6.339653 6.867034 8.569990 6.883393 4.849159 46 H 4.546919 5.148322 6.111362 4.615921 3.708976 47 H 8.285553 8.718872 10.374728 8.627701 6.868258 48 H 7.027532 7.462844 8.476367 6.967850 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620445 6.751667 0.000000 19 C 1.385825 2.786133 7.983545 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439787 4.090472 6.840317 4.147251 4.709972 22 C 6.648507 7.243152 1.373373 8.011346 8.523832 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880884 7.709709 1.467739 9.232353 9.085536 25 C 4.602851 4.080713 7.279532 5.198137 4.728726 26 C 9.106616 9.076535 2.508201 10.473384 10.449395 27 C 8.053434 7.460777 2.478558 9.350515 8.835492 28 C 10.292962 10.057097 3.777477 11.649486 11.440000 29 C 9.369723 8.619472 3.758539 10.646540 9.979853 30 C 10.414135 9.856158 4.267155 11.731513 11.230772 31 C 11.753723 11.065002 5.695684 13.054167 12.426687 32 H 2.755104 3.856966 4.315350 3.989153 4.830250 33 H 4.123338 4.468701 3.612751 5.446804 5.718626 34 H 2.909170 4.161244 4.713623 4.189133 5.156047 35 H 4.550912 3.809528 4.075187 5.572603 4.968497 36 H 3.362228 2.986495 5.339825 4.149035 3.837178 37 H 4.552824 4.616812 4.323544 5.521907 5.572779 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524323 3.870426 2.149189 40 H 2.154289 3.869942 8.651541 1.083857 3.414797 41 H 3.846535 2.167049 8.857360 3.404489 1.084607 42 H 3.347953 4.591120 7.109877 3.980617 5.090031 43 H 7.567310 8.279003 2.219688 8.921909 9.548425 44 H 5.483618 4.605682 7.994923 5.958338 5.140052 45 H 9.245784 9.484202 2.740928 10.618021 10.833706 46 H 7.274592 6.488007 2.666022 8.525472 7.850860 47 H 11.234323 11.094266 4.655302 12.600676 12.476546 48 H 9.697017 8.688896 4.628180 10.915256 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711884 8.835076 0.000000 24 C 7.860204 2.536350 9.745357 0.000000 25 C 2.089820 7.649739 5.229711 8.000273 0.000000 26 C 8.956389 3.029933 11.059104 1.403614 9.169583 27 C 7.983175 3.768195 9.669891 1.403619 7.768557 28 C 10.003421 4.411563 12.148238 2.425141 10.004789 29 C 9.139034 4.951281 10.892418 2.426003 8.733029 30 C 10.088599 5.212551 12.075854 2.799651 9.808904 31 C 11.323943 6.617404 13.335200 4.228206 10.894765 32 H 4.797840 4.233773 4.857108 5.688928 5.924602 33 H 3.247298 3.775268 6.101368 4.631250 3.889945 34 H 2.645780 4.497508 5.139780 5.981698 4.132600 35 H 6.304796 4.871533 5.719357 4.864116 6.452121 36 H 5.961833 5.803187 4.322949 6.375271 6.415483 37 H 6.876177 4.697766 5.948905 5.370401 7.496876 38 H 3.671117 5.579690 5.075997 5.536523 3.129239 39 H 4.554455 7.206525 3.375028 7.309970 4.103385 40 H 4.637609 8.530738 2.164087 9.965436 5.932717 41 H 5.520011 9.390060 2.146722 9.746108 5.204136 42 H 1.080769 6.922511 4.803393 8.247767 3.149717 43 H 7.584386 1.081201 9.807965 2.945855 8.443407 44 H 3.135163 8.478636 5.778288 8.578872 1.081215 45 H 9.135376 2.738637 11.322593 2.164555 9.573059 46 H 7.325134 4.028998 8.748647 2.148144 7.001306 47 H 10.886288 5.076643 13.148502 3.409853 10.947117 48 H 9.441353 5.892842 11.027368 3.411068 8.806507 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810333 6.134393 8.076454 7.512755 8.386289 33 H 5.731795 4.911100 6.825705 6.150347 7.008216 34 H 7.024735 6.428078 8.244555 7.740945 8.563122 35 H 6.187780 4.660790 7.125646 5.841425 6.979748 36 H 7.661134 6.340325 8.715503 7.574357 8.680339 37 H 6.510398 5.573780 7.606919 6.818044 7.743776 38 H 6.874853 5.163835 7.721989 6.239847 7.448455 39 H 8.704057 6.881571 9.575419 7.946320 9.241482 40 H 11.149972 10.190630 12.375471 11.514700 12.545637 41 H 11.133061 9.363931 12.047890 10.426385 11.729318 42 H 9.279297 8.531122 10.408261 9.744927 10.622510 43 H 2.927580 4.311147 4.259460 5.312243 5.292636 44 H 9.750856 8.196801 10.477775 9.042784 10.155926 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323086 3.301016 0.000000 34 H 9.926069 2.578044 1.778475 0.000000 35 H 8.219005 3.061664 4.289495 4.727678 0.000000 36 H 9.955248 2.501203 4.743094 4.520060 1.775665 37 H 9.049638 2.483880 4.905981 4.855764 1.774301 38 H 8.613641 4.033235 2.566671 3.473944 3.486924 39 H 10.381231 4.310304 4.507691 4.621310 3.490960 40 H 13.895284 4.521079 6.125993 4.662537 6.452673 41 H 12.859431 5.808501 6.569963 6.159500 5.525936 42 H 11.905677 4.726889 3.641065 2.544243 6.711920 43 H 6.626662 5.172336 4.590746 5.262997 5.934252 44 H 11.147462 6.857700 4.779904 5.184215 7.047452 45 H 4.583085 6.842666 5.943466 7.047644 6.647622 46 H 4.597652 5.563016 4.412920 5.915830 3.817452 47 H 2.673696 8.957247 7.720617 9.090493 8.141767 48 H 2.673387 8.041579 6.637007 8.267108 6.066368 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983407 4.821882 0.000000 39 H 3.133833 4.672216 2.394669 0.000000 40 H 4.961195 6.180780 6.006826 4.954205 0.000000 41 H 4.505161 6.274350 4.731615 2.501101 4.303187 42 H 6.195790 7.016079 4.496712 5.224885 4.234235 43 H 6.849199 5.674912 6.556665 8.261226 9.376037 44 H 7.091665 8.242644 3.647986 4.460055 6.724184 45 H 7.970149 6.712368 7.409563 9.223223 11.207136 46 H 5.513646 4.974384 4.242895 5.854036 9.416264 47 H 9.700414 8.515552 8.757523 10.637814 13.290358 48 H 7.821849 7.237609 6.324767 7.910420 11.839948 41 42 43 44 45 41 H 0.000000 42 H 5.989789 0.000000 43 H 10.432953 7.587129 0.000000 44 H 5.409289 4.166865 9.274826 0.000000 45 H 11.589691 9.337790 2.281255 10.236695 0.000000 46 H 8.334646 7.935707 4.777577 7.401035 4.298872 47 H 13.105048 11.246541 4.716191 11.429262 2.459456 48 H 10.351871 10.136333 6.332084 8.995940 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769808470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1227219331 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3421 3130. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001207 -0.000001804 -0.000001530 2 9 0.000000797 -0.000001201 0.000000957 3 9 -0.000000712 0.000000873 0.000002686 4 8 -0.000000593 0.000000767 0.000000460 5 7 0.000000398 -0.000000655 0.000002224 6 7 0.000000230 -0.000000176 -0.000001363 7 7 -0.000000155 0.000000181 0.000002663 8 7 0.000000293 -0.000000334 0.000003908 9 7 -0.000000808 0.000001236 -0.000003408 10 6 0.000000036 -0.000000016 0.000000710 11 6 0.000000185 -0.000000128 -0.000000595 12 6 0.000000528 -0.000000655 0.000001161 13 6 -0.000000157 0.000000312 0.000001026 14 6 -0.000000375 0.000000462 -0.000001279 15 6 0.000000407 -0.000000573 -0.000000964 16 6 0.000000213 -0.000000412 0.000001583 17 6 -0.000000864 0.000001118 0.000001427 18 6 0.000000447 -0.000000737 -0.000001869 19 6 0.000000100 -0.000000175 0.000001872 20 6 -0.000001044 0.000001315 0.000002032 21 6 0.000000704 -0.000000906 0.000003176 22 6 0.000001208 -0.000001517 -0.000001902 23 6 -0.000000426 0.000000739 0.000002087 24 6 0.000000274 -0.000000308 -0.000002186 25 6 -0.000000363 0.000000159 0.000003906 26 6 0.000000662 -0.000000756 -0.000002825 27 6 -0.000000383 0.000000626 -0.000001980 28 6 0.000000268 -0.000000414 -0.000003068 29 6 -0.000000647 0.000000960 -0.000002154 30 6 -0.000000282 0.000000517 -0.000002879 31 6 -0.000000669 0.000000881 -0.000003085 32 1 0.000000540 -0.000000734 -0.000000577 33 1 0.000000537 -0.000000784 0.000000893 34 1 0.000000903 -0.000001387 0.000001089 35 1 -0.000000727 0.000001090 -0.000001315 36 1 -0.000000588 0.000000836 -0.000000896 37 1 -0.000000228 0.000000367 -0.000002084 38 1 -0.000000611 0.000000820 0.000001333 39 1 -0.000001138 0.000001610 0.000001361 40 1 0.000000454 -0.000000686 0.000002012 41 1 -0.000001462 0.000001999 0.000002284 42 1 0.000000973 -0.000001504 0.000003138 43 1 0.000001571 -0.000002095 -0.000002226 44 1 -0.000000567 0.000000688 0.000004241 45 1 0.000001054 -0.000001452 -0.000003028 46 1 -0.000000625 0.000000946 -0.000001437 47 1 0.000000584 -0.000000746 -0.000003580 48 1 -0.000001151 0.000001658 -0.000002004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004241 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000034 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= 9.09D-13 DEPred=-1.04D-11 R=-8.73D-02 Trust test=-8.73D-02 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.90180007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 -0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.096999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632927 2.627158 2 9 0 -3.562641 -1.018303 1.751372 3 9 0 -6.953619 -0.906253 -1.480883 4 8 0 -0.769910 0.275705 -1.203495 5 7 0 -2.138935 1.986192 0.764073 6 7 0 1.556363 -1.068369 0.257616 7 7 0 -1.855378 2.696714 -0.349261 8 7 0 -3.726543 3.486162 0.631550 9 7 0 8.613718 0.927776 -1.745953 10 6 0 -1.497854 -0.216112 -0.101703 11 6 0 -0.873061 -1.582480 0.305143 12 6 0 -1.381964 0.793744 1.068175 13 6 0 -2.971753 -0.418650 -0.466330 14 6 0 -0.802273 -2.536192 -0.888776 15 6 0 0.489347 -1.405877 0.914313 16 6 0 -3.934341 -0.803530 0.467701 17 6 0 -3.417783 -0.208113 -1.772174 18 6 0 2.655956 -0.964153 1.077936 19 6 0 -5.274488 -0.974047 0.158765 20 6 0 -4.752335 -0.368042 -2.134221 21 6 0 -3.261073 2.458893 1.325339 22 6 0 2.411909 -1.233590 2.402322 23 6 0 -5.660341 -0.748618 -1.156068 24 6 0 3.943100 -0.572114 0.491571 25 6 0 -2.836256 3.584667 -0.383318 26 6 0 5.139613 -0.645038 1.221757 27 6 0 3.982975 -0.109288 -0.832947 28 6 0 6.342530 -0.258822 0.652486 29 6 0 5.180508 0.278088 -1.414070 30 6 0 6.367934 0.206279 -0.671326 31 6 0 7.605668 0.603753 -1.263607 32 1 0 -1.531022 -2.008845 1.069244 33 1 0 -0.331473 1.063782 1.198729 34 1 0 -1.765589 0.383495 2.000912 35 1 0 -0.133809 -2.135206 -1.652082 36 1 0 -1.794023 -2.674819 -1.327281 37 1 0 -0.424458 -3.511211 -0.570288 38 1 0 -0.985480 1.225349 -1.277959 39 1 0 -2.686378 0.083317 -2.517774 40 1 0 -5.988713 -1.269652 0.918533 41 1 0 -5.088776 -0.202654 -3.151976 42 1 0 -3.687182 2.036028 2.224047 43 1 0 3.095208 -1.209234 3.239881 44 1 0 -2.900716 4.328101 -1.165736 45 1 0 5.137243 -1.017439 2.241144 46 1 0 3.057529 -0.055965 -1.396253 47 1 0 7.264157 -0.319569 1.222252 48 1 0 5.204169 0.637887 -2.437761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545660 4.266737 6.301764 0.000000 5 N 4.998359 3.468240 6.048739 2.944710 0.000000 6 N 2.562172 5.332731 8.687258 3.058255 4.821002 7 N 5.869811 4.596603 6.344603 2.787336 1.350837 8 N 7.094582 4.644466 5.845485 4.734565 2.188144 9 N 9.345230 12.817263 15.677241 9.421886 11.092341 10 C 3.815790 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395722 3.814246 12 C 3.593752 2.916440 6.358539 2.409037 1.444788 13 C 4.998384 2.372116 4.137913 2.423562 2.826791 14 C 3.952736 4.110231 6.391115 2.829640 4.997052 15 C 1.749183 4.155658 7.834815 2.983044 4.293783 16 C 5.235003 1.353550 3.594936 3.737816 3.330746 17 C 6.233254 3.618393 3.615851 2.751129 3.589287 18 C 2.536736 6.255190 9.944588 4.298690 5.638619 19 C 6.554717 2.338541 2.347876 4.869175 4.354436 20 C 7.394374 4.115342 2.358425 4.140093 4.557674 21 C 5.884007 3.516154 5.730094 4.167397 1.340768 22 C 1.712529 6.013762 10.143941 5.040224 5.810424 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623800 11.078840 5.079813 6.603812 25 C 7.016590 5.125609 6.190774 3.986440 2.087555 26 C 4.702764 8.726342 12.394303 6.453842 7.753071 27 C 4.966843 8.027537 10.984720 4.782828 6.664780 28 C 6.077139 9.994837 13.481765 7.370019 8.774268 29 C 6.285550 9.388466 12.191970 5.954142 7.825354 30 C 6.759511 10.294920 13.392418 7.157991 8.808818 31 C 8.184058 11.681280 14.638994 8.382215 10.048876 32 H 2.797431 2.360921 6.092898 3.311163 4.052531 33 H 3.241601 3.883418 7.410409 2.565925 2.075255 34 H 3.293331 2.292751 6.379811 3.357263 2.058590 35 H 4.400723 4.958615 6.931770 2.533446 5.181144 36 H 4.822401 3.917928 5.456450 3.125655 5.120327 37 H 3.893445 4.631727 7.088366 3.854999 5.911124 38 H 5.145172 4.566463 6.340630 0.976647 2.465611 39 H 6.426975 4.495221 4.501526 2.331779 3.832904 40 H 6.972898 2.577328 2.611570 5.841835 5.044320 41 H 8.347081 5.199730 2.601008 4.762144 5.369177 42 H 5.780788 3.093197 5.749185 4.832935 2.128633 43 H 2.449400 6.824886 11.106589 6.073530 6.613367 44 H 7.958279 6.126312 6.627503 4.578610 3.128740 45 H 4.435313 8.713659 12.651276 6.959325 8.009138 46 H 4.893346 7.393259 10.047548 3.846615 5.986706 47 H 6.780769 10.862217 14.484346 8.413372 9.692502 48 H 7.109452 9.856407 12.292754 6.110991 8.123475 6 7 8 9 10 6 N 0.000000 7 N 5.117043 0.000000 8 N 6.985176 2.255322 0.000000 9 N 7.602970 10.708962 12.824972 0.000000 10 C 3.191190 2.945109 4.383098 10.308052 0.000000 11 C 2.483680 4.438997 5.825808 10.025336 1.556551 12 C 3.571868 2.419616 3.596777 10.385132 1.549792 13 C 4.631422 3.311419 4.125846 11.733433 1.531781 14 C 3.005309 5.365018 6.865238 10.069495 2.546780 15 C 1.297568 4.891381 6.464189 8.861623 2.529189 16 C 5.501101 4.152255 4.297846 12.858907 2.570165 17 C 5.440792 3.592188 4.418245 12.085031 2.544930 18 C 1.375824 5.982556 7.793643 6.859204 4.382380 19 C 6.832217 5.042112 4.744800 14.146631 3.860735 20 C 6.783142 4.579429 4.853517 13.434332 3.840034 21 C 6.065418 2.199277 1.324118 12.360737 3.507284 22 C 2.314956 6.420922 7.943066 7.768020 4.753068 23 C 7.360813 5.196056 4.986834 14.384264 4.326840 24 C 2.448983 6.709291 8.678285 5.391740 5.484769 25 C 6.430913 1.323533 1.353615 11.832909 4.039375 26 C 3.734763 7.909824 9.799178 4.832231 6.781703 27 C 2.828006 6.495689 8.631842 4.832480 5.530427 28 C 4.870183 8.771795 10.742978 3.509818 7.876690 29 C 4.212114 7.515801 9.685652 3.509869 6.824006 30 C 5.063484 8.598189 10.693624 2.592090 7.897690 31 C 6.457880 9.732827 11.845629 1.163535 9.213920 32 H 3.327939 4.925409 5.933548 10.929997 2.141520 33 H 2.999281 2.717541 4.209052 9.418392 2.165571 34 H 4.022729 3.298841 3.917529 11.048315 2.202771 35 H 2.764375 5.292315 7.051418 9.268760 2.819081 36 H 4.039513 5.460188 6.747543 11.021572 2.763149 37 H 3.252161 6.374537 7.830160 10.137821 3.497059 38 H 3.752345 1.945281 4.033724 9.615205 1.929745 39 H 5.199041 3.496120 4.751793 11.357861 2.709178 40 H 7.576641 5.867181 5.274233 15.005305 4.724261 41 H 7.518820 5.168792 5.456933 13.820750 4.711589 42 H 6.403038 3.227062 2.154179 12.973098 3.908249 43 H 3.358837 7.255803 8.682536 7.738172 5.766168 44 H 7.142365 2.102566 2.149672 12.020027 4.873404 45 H 4.093858 8.330779 10.071739 5.636195 7.082060 46 H 2.452294 5.728009 7.917214 5.653431 4.738462 47 H 5.836963 9.733116 11.645944 3.491050 8.862076 48 H 4.845912 7.644463 9.863618 3.491082 7.148678 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905660 3.060897 0.000000 15 C 1.502808 2.892026 3.854868 2.489382 0.000000 16 C 3.163009 3.070257 1.395394 3.827793 4.486792 17 C 3.560863 3.635363 1.395886 3.611266 4.890554 18 C 3.665174 4.403987 5.861181 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851633 5.829162 20 C 4.740688 4.792127 2.440265 4.674933 6.151901 21 C 4.803759 2.523866 3.402064 5.991567 5.401022 22 C 3.912916 4.503722 6.154438 4.781116 2.437232 23 C 5.074300 5.062672 2.795197 5.183406 6.522050 24 C 4.924530 5.527599 6.982572 5.318038 3.578027 25 C 5.570236 3.465695 4.006470 6.469737 6.135879 26 C 6.153960 6.680169 8.288254 6.583071 4.722115 27 C 5.200638 5.763013 6.971252 5.365779 4.115762 28 C 7.344213 7.806952 9.382599 7.655724 5.970263 29 C 6.562248 7.035160 8.236687 6.632478 5.501280 30 C 7.522310 7.964415 9.362815 7.679863 6.298498 31 C 8.895473 9.287133 10.656585 8.982941 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187976 2.617987 34 H 2.745414 1.088793 2.861040 4.219342 3.076896 35 H 2.163962 4.187654 3.522286 1.090995 2.739822 36 H 2.169374 4.235438 2.686742 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728876 39 H 3.745913 3.881396 2.131157 3.614598 4.907357 40 H 5.161783 5.049963 3.426966 5.636457 6.479494 41 H 5.623865 5.704642 3.426534 5.379739 7.006990 42 H 4.969414 2.862401 3.711525 6.238395 5.568260 43 H 4.949662 5.364075 7.153254 5.830693 3.498206 44 H 6.419489 4.448443 4.798527 7.183223 6.978369 45 H 6.339647 6.867045 8.569993 6.883376 4.849154 46 H 4.546926 5.148253 6.111345 4.615965 3.708980 47 H 8.285550 8.718866 10.374728 8.627697 6.868256 48 H 7.027537 7.462777 8.476350 6.967890 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620439 6.751669 0.000000 19 C 1.385825 2.786133 7.983540 0.000000 20 C 2.762021 1.392007 8.096671 2.428512 0.000000 21 C 3.439801 4.090485 6.840299 4.147266 4.709987 22 C 6.648504 7.243158 1.373373 8.011343 8.523837 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880876 7.709711 1.467739 9.232347 9.085539 25 C 4.602858 4.080720 7.279520 5.198145 4.728735 26 C 9.106611 9.076539 2.508201 10.473381 10.449399 27 C 8.053420 7.460774 2.478558 9.350505 8.835492 28 C 10.292955 10.057100 3.777476 11.649481 11.440004 29 C 9.369708 8.619469 3.758539 10.646529 9.979853 30 C 10.414123 9.856158 4.267154 11.731505 11.230774 31 C 11.753710 11.065001 5.695683 13.054157 12.426689 32 H 2.755101 3.856962 4.315350 3.989150 4.830246 33 H 4.123337 4.468702 3.612734 5.446803 5.718627 34 H 2.909167 4.161241 4.713608 4.189129 5.156043 35 H 4.550922 3.809540 4.075187 5.572615 4.968512 36 H 3.362239 2.986497 5.339827 4.149048 3.837184 37 H 4.552828 4.616815 4.323551 5.521912 5.572783 38 H 3.982394 2.866211 4.858417 5.029624 4.178670 39 H 3.355141 1.084345 6.524328 3.870426 2.149190 40 H 2.154289 3.869942 8.651534 1.083857 3.414797 41 H 3.846536 2.167049 8.857365 3.404489 1.084607 42 H 3.347973 4.591136 7.109857 3.980638 5.090049 43 H 7.567307 8.279009 2.219687 8.921906 9.548429 44 H 5.483624 4.605688 7.994913 5.958345 5.140060 45 H 9.245783 9.484208 2.740926 10.618019 10.833711 46 H 7.274574 6.487999 2.666023 8.525460 7.850857 47 H 11.234319 11.094271 4.655301 12.600673 12.476551 48 H 9.696998 8.688889 4.628180 10.915244 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853980 0.000000 23 C 4.711899 8.835076 0.000000 24 C 7.860170 2.536349 9.745355 0.000000 25 C 2.089819 7.649747 5.229719 8.000245 0.000000 26 C 8.956375 3.029934 11.059105 1.403614 9.169578 27 C 7.983106 3.768193 9.669887 1.403619 7.768486 28 C 10.003394 4.411562 12.148238 2.425141 10.004769 29 C 9.138958 4.951278 10.892415 2.426002 8.732949 30 C 10.088543 5.212549 12.075852 2.799651 9.808851 31 C 11.323879 6.617402 13.335197 4.228206 10.894702 32 H 4.797848 4.233772 4.857104 5.688929 5.924605 33 H 3.247294 3.775275 6.101368 4.631221 3.889945 34 H 2.645779 4.497509 5.139776 5.981674 4.132600 35 H 6.304805 4.871528 5.719372 4.864123 6.452126 36 H 5.961847 5.803184 4.322960 6.375278 6.415487 37 H 6.876185 4.697760 5.948910 5.370419 7.496880 38 H 3.671119 5.579704 5.075996 5.536515 3.129239 39 H 4.554465 7.206533 3.375028 7.309974 4.103391 40 H 4.637624 8.530732 2.164087 9.965428 5.932724 41 H 5.520025 9.390066 2.146722 9.746113 5.204144 42 H 1.080769 6.922507 4.803414 8.247732 3.149716 43 H 7.584388 1.081201 9.807965 2.945853 8.443419 44 H 3.135163 8.478646 5.778295 8.578845 1.081215 45 H 9.135387 2.738639 11.322594 2.164555 9.573080 46 H 7.325046 4.028995 8.748641 2.148144 7.001209 47 H 10.886273 5.076644 13.148503 3.409852 10.947111 48 H 9.441255 5.892839 11.027363 3.411068 8.806400 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134396 8.076453 7.512758 8.386290 33 H 5.731787 4.911036 6.825685 6.150282 7.008172 34 H 7.024726 6.428031 8.244538 7.740895 8.563086 35 H 6.187772 4.660820 7.125645 5.841455 6.979763 36 H 7.661130 6.340349 8.715503 7.574382 8.680353 37 H 6.510396 5.573826 7.606926 6.818093 7.743805 38 H 6.874859 5.163801 7.721988 6.239810 7.448435 39 H 8.704064 6.881571 9.575426 7.946319 9.241485 40 H 11.149965 10.190618 12.375464 11.514687 12.545626 41 H 11.133068 9.363936 12.047898 10.426391 11.729324 42 H 9.279279 8.531056 10.408231 9.744854 10.622454 43 H 2.927581 4.311141 4.259459 5.312236 5.292631 44 H 9.750853 8.196730 10.477757 9.042702 10.155872 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323037 3.301018 0.000000 34 H 9.926029 2.578046 1.778475 0.000000 35 H 8.219022 3.061664 4.289490 4.727677 0.000000 36 H 9.955264 2.501204 4.743091 4.520062 1.775665 37 H 9.049671 2.483878 4.905979 4.855763 1.774301 38 H 8.613618 4.033235 2.566673 3.473943 3.486924 39 H 10.381233 4.310300 4.507692 4.621307 3.490971 40 H 13.895272 4.521076 6.125992 4.662533 6.452685 41 H 12.859438 5.808497 6.569964 6.159497 5.525952 42 H 11.905613 4.726901 3.641060 2.544244 6.711932 43 H 6.626656 5.172335 4.590756 5.263001 5.934246 44 H 11.147397 6.857702 4.779904 5.184215 7.047457 45 H 4.583086 6.842660 5.943481 7.047653 6.647601 46 H 4.597651 5.563022 4.412834 5.915768 3.817503 47 H 2.673696 8.957245 7.720610 9.090485 8.141759 48 H 2.673387 8.041584 6.636926 8.267046 6.066412 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983401 4.821881 0.000000 39 H 3.133829 4.672217 2.394668 0.000000 40 H 4.961210 6.180786 6.006825 4.954205 0.000000 41 H 4.505165 6.274355 4.731615 2.501102 4.303187 42 H 6.195810 7.016091 4.496715 5.224898 4.234257 43 H 6.849196 5.674904 6.556682 8.261236 9.376029 44 H 7.091668 8.242646 3.647985 4.460060 6.724190 45 H 7.970132 6.712344 7.409582 9.223232 11.207132 46 H 5.513683 4.974452 4.242838 5.854031 9.416250 47 H 9.700409 8.515549 8.757530 10.637822 13.290352 48 H 7.821885 7.237673 6.324714 7.910417 11.839934 41 42 43 44 45 41 H 0.000000 42 H 5.989807 0.000000 43 H 10.432959 7.587125 0.000000 44 H 5.409297 4.166864 9.274839 0.000000 45 H 11.589698 9.337796 2.281264 10.236719 0.000000 46 H 8.334649 7.935624 4.777571 7.400936 4.298872 47 H 13.105056 11.246522 4.716191 11.429259 2.459457 48 H 10.351876 10.136241 6.332076 8.995826 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1771472729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228884153 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2814 2617. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3046. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1466 488. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001303 -0.000001661 -0.000001269 2 9 0.000000878 -0.000001213 0.000001103 3 9 -0.000000638 0.000000894 0.000002684 4 8 -0.000000519 0.000000757 0.000000666 5 7 0.000000265 -0.000000412 0.000002463 6 7 0.000000060 -0.000000160 -0.000001443 7 7 -0.000000195 0.000000223 0.000002666 8 7 0.000000243 -0.000000620 0.000004231 9 7 -0.000000829 0.000001213 -0.000003380 10 6 -0.000000107 0.000000095 0.000000471 11 6 0.000000161 -0.000000338 -0.000000630 12 6 0.000000490 -0.000000806 0.000001238 13 6 -0.000000245 0.000000207 0.000001248 14 6 -0.000000388 0.000000662 -0.000001243 15 6 0.000000494 -0.000000642 -0.000001274 16 6 0.000000257 -0.000000310 0.000001099 17 6 -0.000000764 0.000001111 0.000001551 18 6 0.000000615 -0.000000652 -0.000001834 19 6 0.000000084 -0.000000178 0.000001836 20 6 -0.000000927 0.000001361 0.000001987 21 6 0.000000498 -0.000000950 0.000003164 22 6 0.000001078 -0.000001614 -0.000001916 23 6 -0.000000612 0.000000625 0.000002295 24 6 0.000000222 -0.000000278 -0.000002199 25 6 -0.000000048 0.000000261 0.000003504 26 6 0.000000508 -0.000000767 -0.000002776 27 6 -0.000000379 0.000000521 -0.000001833 28 6 0.000000359 -0.000000337 -0.000003143 29 6 -0.000000669 0.000000980 -0.000002273 30 6 -0.000000322 0.000000479 -0.000002764 31 6 -0.000000502 0.000000917 -0.000003183 32 1 0.000000528 -0.000000734 -0.000000574 33 1 0.000000581 -0.000000829 0.000000873 34 1 0.000000981 -0.000001308 0.000001118 35 1 -0.000000753 0.000001053 -0.000001310 36 1 -0.000000575 0.000000840 -0.000000884 37 1 -0.000000211 0.000000347 -0.000002081 38 1 -0.000000595 0.000000811 0.000001263 39 1 -0.000001201 0.000001613 0.000001321 40 1 0.000000456 -0.000000681 0.000001982 41 1 -0.000001465 0.000002007 0.000002266 42 1 0.000001083 -0.000001525 0.000003038 43 1 0.000001508 -0.000002127 -0.000002208 44 1 -0.000000600 0.000000757 0.000004214 45 1 0.000001087 -0.000001412 -0.000003064 46 1 -0.000000659 0.000000926 -0.000001445 47 1 0.000000592 -0.000000733 -0.000003578 48 1 -0.000001127 0.000001628 -0.000001977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004231 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000037 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -2.27D-12 DEPred=-1.10D-11 R= 2.07D-01 Trust test= 2.07D-01 RLast= 9.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.48797755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 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0.00000 3.13916 D101 -3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00001 -0.00001 0.02243 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.548227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632881 2.627164 2 9 0 -3.562650 -1.018325 1.751359 3 9 0 -6.953603 -0.906269 -1.480921 4 8 0 -0.769906 0.275741 -1.203469 5 7 0 -2.138964 1.986192 0.764107 6 7 0 1.556371 -1.068361 0.257616 7 7 0 -1.855403 2.696733 -0.349214 8 7 0 -3.726598 3.486134 0.631577 9 7 0 8.613742 0.927694 -1.745987 10 6 0 -1.497856 -0.216096 -0.101690 11 6 0 -0.873054 -1.582464 0.305144 12 6 0 -1.381984 0.793749 1.068201 13 6 0 -2.971750 -0.418642 -0.466331 14 6 0 -0.802261 -2.536164 -0.888784 15 6 0 0.489353 -1.405857 0.914314 16 6 0 -3.934342 -0.803541 0.467688 17 6 0 -3.417772 -0.208093 -1.772176 18 6 0 2.655963 -0.964135 1.077936 19 6 0 -5.274485 -0.974068 0.158740 20 6 0 -4.752320 -0.368030 -2.134235 21 6 0 -3.261121 2.458865 1.325360 22 6 0 2.411911 -1.233551 2.402326 23 6 0 -5.660330 -0.748626 -1.156094 24 6 0 3.943109 -0.572113 0.491566 25 6 0 -2.836295 3.584669 -0.383276 26 6 0 5.139616 -0.644993 1.221767 27 6 0 3.982996 -0.109350 -0.832974 28 6 0 6.342536 -0.258797 0.652489 29 6 0 5.180531 0.278004 -1.414104 30 6 0 6.367950 0.206238 -0.671346 31 6 0 7.605689 0.603690 -1.263635 32 1 0 -1.531013 -2.008840 1.069241 33 1 0 -0.331496 1.063795 1.198763 34 1 0 -1.765608 0.383486 2.000931 35 1 0 -0.133803 -2.135164 -1.652089 36 1 0 -1.794011 -2.674796 -1.327287 37 1 0 -0.424435 -3.511181 -0.570307 38 1 0 -0.985483 1.225383 -1.277926 39 1 0 -2.686364 0.083353 -2.517767 40 1 0 -5.988713 -1.269688 0.918499 41 1 0 -5.088755 -0.202632 -3.151991 42 1 0 -3.687237 2.035980 2.224056 43 1 0 3.095208 -1.209188 3.239886 44 1 0 -2.900757 4.328112 -1.165684 45 1 0 5.137239 -1.017341 2.241174 46 1 0 3.057554 -0.056060 -1.396291 47 1 0 7.264158 -0.319510 1.222267 48 1 0 5.204200 0.637754 -2.437812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454875 0.000000 3 F 8.771110 4.686017 0.000000 4 O 4.545638 4.266736 6.301765 0.000000 5 N 4.998333 3.468237 6.048738 2.944710 0.000000 6 N 2.562172 5.332743 8.687257 3.058258 4.821030 7 N 5.869782 4.596602 6.344606 2.787339 1.350837 8 N 7.094558 4.644453 5.845461 4.734559 2.188144 9 N 9.345233 12.817291 15.677242 9.421901 11.092416 10 C 3.815776 2.888033 5.669549 1.409160 2.451672 11 C 2.840281 3.105433 6.373409 2.395721 3.814247 12 C 3.593727 2.916440 6.358539 2.409036 1.444788 13 C 4.998377 2.372116 4.137913 2.423563 2.826789 14 C 3.952748 4.110224 6.391103 2.829643 4.997052 15 C 1.749184 4.155665 7.834815 2.983036 4.293787 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233247 3.618393 3.615851 2.751131 3.589285 18 C 2.536737 6.255204 9.944589 4.298683 5.638638 19 C 6.554720 2.338541 2.347876 4.869175 4.354434 20 C 7.394370 4.115342 2.358425 4.140095 4.557672 21 C 5.883985 3.516140 5.730075 4.167392 1.340768 22 C 1.712529 6.013772 10.143943 5.040206 5.810419 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623818 11.078841 5.079814 6.603849 25 C 7.016562 5.125603 6.190765 3.986438 2.087555 26 C 4.702765 8.726355 12.394303 6.453834 7.753084 27 C 4.966845 8.027564 10.984721 4.782848 6.664860 28 C 6.077140 9.994854 13.481765 7.370016 8.774297 29 C 6.285552 9.388495 12.191972 5.954164 7.825440 30 C 6.759513 10.294944 13.392418 7.158001 8.808879 31 C 8.184060 11.681306 14.638995 8.382229 10.048946 32 H 2.797434 2.360922 6.092903 3.311163 4.052528 33 H 3.241570 3.883419 7.410409 2.565922 2.075255 34 H 3.293311 2.292753 6.379816 3.357263 2.058590 35 H 4.400735 4.958607 6.931750 2.533446 5.181144 36 H 4.822410 3.917913 5.456435 3.125666 5.120325 37 H 3.893467 4.631723 7.088358 3.855000 5.911124 38 H 5.145147 4.566462 6.340631 0.976646 2.465613 39 H 6.426966 4.495221 4.501525 2.331782 3.832903 40 H 6.972904 2.577328 2.611570 5.841836 5.044319 41 H 8.347076 5.199730 2.601008 4.762146 5.369175 42 H 5.780770 3.093176 5.749159 4.832927 2.128632 43 H 2.449399 6.824896 11.106592 6.073510 6.613357 44 H 7.958251 6.126307 6.627494 4.578610 3.128740 45 H 4.435313 8.713667 12.651276 6.959309 8.009124 46 H 4.893348 7.393291 10.047551 3.846651 5.986812 47 H 6.780769 10.862230 14.484345 8.413364 9.692517 48 H 7.109454 9.856440 12.292755 6.111023 8.123585 6 7 8 9 10 6 N 0.000000 7 N 5.117067 0.000000 8 N 6.985201 2.255322 0.000000 9 N 7.602969 10.709037 12.825070 0.000000 10 C 3.191200 2.945111 4.383090 10.308074 0.000000 11 C 2.483680 4.439000 5.825801 10.025335 1.556552 12 C 3.571894 2.419616 3.596776 10.385188 1.549792 13 C 4.631426 3.311420 4.125830 11.733446 1.531780 14 C 3.005299 5.365021 6.865226 10.069470 2.546779 15 C 1.297568 4.891383 6.464191 8.861623 2.529188 16 C 5.501108 4.152256 4.297829 12.858925 2.570165 17 C 5.440792 3.592190 4.418226 12.085034 2.544930 18 C 1.375824 5.982569 7.793665 6.859205 4.382384 19 C 6.832222 5.042114 4.744779 14.146644 3.860734 20 C 6.783140 4.579431 4.853494 13.434331 3.840033 21 C 6.065445 2.199277 1.324117 12.360826 3.507276 22 C 2.314956 6.420910 7.943065 7.768023 4.753061 23 C 7.360814 5.196058 4.986811 14.384268 4.326840 24 C 2.448983 6.709323 8.678329 5.391741 5.484780 25 C 6.430936 1.323533 1.353615 11.832999 4.039371 26 C 3.734766 7.909830 9.799199 4.832231 6.781706 27 C 2.828002 6.495770 8.631932 4.832480 5.530453 28 C 4.870184 8.771817 10.743017 3.509818 7.876697 29 C 4.212111 7.515890 9.685755 3.509869 6.824032 30 C 5.063484 8.598249 10.693701 2.592090 7.897708 31 C 6.457879 9.732896 11.845718 1.163535 9.213940 32 H 3.327938 4.925409 5.933539 10.929995 2.141520 33 H 2.999315 2.717538 4.209055 9.418459 2.165571 34 H 4.022755 3.298842 3.917529 11.048370 2.202772 35 H 2.764368 5.292317 7.051405 9.268736 2.819078 36 H 4.039506 5.460194 6.747526 11.021550 2.763151 37 H 3.252141 6.374539 7.830149 10.137775 3.497059 38 H 3.752355 1.945285 4.033721 9.615240 1.929745 39 H 5.199038 3.496123 4.751776 11.357859 2.709179 40 H 7.576647 5.867183 5.274214 15.005321 4.724260 41 H 7.518816 5.168794 5.456909 13.820742 4.711589 42 H 6.403064 3.227062 2.154179 12.973188 3.908238 43 H 3.358837 7.255785 8.682533 7.738179 5.766160 44 H 7.142387 2.102567 2.149672 12.020120 4.873401 45 H 4.093864 8.330757 10.071728 5.636194 7.082054 46 H 2.452286 5.728123 7.917330 5.653432 4.738498 47 H 5.836965 9.733122 11.645968 3.491050 8.862079 48 H 4.845907 7.644582 9.863751 3.491083 7.148712 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905661 3.060890 0.000000 15 C 1.502808 2.892031 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395393 3.827784 4.486796 17 C 3.560863 3.635363 1.395886 3.611259 4.890551 18 C 3.665174 4.404005 5.861184 4.277683 2.217226 19 C 4.445691 4.370796 2.449857 4.851622 5.829165 20 C 4.740687 4.792128 2.440265 4.674924 6.151899 21 C 4.803753 2.523866 3.402049 5.991555 5.401026 22 C 3.912916 4.503718 6.154436 4.781120 2.437232 23 C 5.074299 5.062673 2.795197 5.183395 6.522050 24 C 4.924530 5.527631 6.982578 5.318026 3.578027 25 C 5.570233 3.465695 4.006463 6.469732 6.135880 26 C 6.153963 6.680181 8.288255 6.583074 4.722117 27 C 5.200634 5.763077 6.971268 5.365745 4.115760 28 C 7.344215 7.806976 9.382603 7.655720 5.970264 29 C 6.562244 7.035227 8.236703 6.632443 5.501278 30 C 7.522309 7.964463 9.362826 7.679842 6.298498 31 C 8.895472 9.287187 10.656597 8.982918 7.708695 32 H 1.094783 2.806548 2.638642 2.154765 2.114112 33 H 2.845089 1.092472 3.455590 4.187980 2.617993 34 H 2.745416 1.088793 2.861044 4.219342 3.076904 35 H 2.163962 4.187656 3.522274 1.090995 2.739824 36 H 2.169373 4.235437 2.686735 1.093193 3.442198 37 H 2.165092 4.704682 4.007920 1.093087 2.733405 38 H 3.225330 2.418229 2.703102 3.786058 3.728871 39 H 3.745914 3.881397 2.131158 3.614595 4.907352 40 H 5.161782 5.049964 3.426966 5.636445 6.479498 41 H 5.623864 5.704642 3.426534 5.379730 7.006987 42 H 4.969404 2.862399 3.711505 6.238377 5.568264 43 H 4.949662 5.364067 7.153250 5.830698 3.498206 44 H 6.419488 4.448443 4.798521 7.183220 6.978369 45 H 6.339653 6.867036 8.569990 6.883395 4.849160 46 H 4.546918 5.148338 6.111366 4.615912 3.708975 47 H 8.285553 8.718879 10.374729 8.627700 6.868258 48 H 7.027531 7.462860 8.476371 6.967842 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620447 6.751666 0.000000 19 C 1.385825 2.786133 7.983547 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439785 4.090468 6.840324 4.147248 4.709968 22 C 6.648508 7.243151 1.373373 8.011348 8.523832 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880886 7.709709 1.467739 9.232355 9.085536 25 C 4.602850 4.080711 7.279537 5.198137 4.728724 26 C 9.106618 9.076534 2.508201 10.473386 10.449395 27 C 8.053438 7.460778 2.478558 9.350517 8.835492 28 C 10.292965 10.057097 3.777477 11.649488 11.439999 29 C 9.369727 8.619473 3.758539 10.646543 9.979853 30 C 10.414139 9.856159 4.267155 11.731516 11.230772 31 C 11.753727 11.065003 5.695684 13.054170 12.426687 32 H 2.755105 3.856968 4.315350 3.989154 4.830251 33 H 4.123338 4.468700 3.612757 5.446804 5.718626 34 H 2.909171 4.161244 4.713629 4.189133 5.156047 35 H 4.550909 3.809525 4.075186 5.572599 4.968493 36 H 3.362224 2.986495 5.339824 4.149030 3.837177 37 H 4.552823 4.616812 4.323541 5.521905 5.572778 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524322 3.870426 2.149189 40 H 2.154289 3.869942 8.651543 1.083857 3.414797 41 H 3.846535 2.167049 8.857359 3.404489 1.084607 42 H 3.347949 4.591116 7.109884 3.980612 5.090025 43 H 7.567312 8.279002 2.219688 8.921911 9.548424 44 H 5.483618 4.605681 7.994927 5.958338 5.140051 45 H 9.245786 9.484202 2.740928 10.618023 10.833706 46 H 7.274596 6.488008 2.666022 8.525475 7.850860 47 H 11.234326 11.094266 4.655302 12.600679 12.476546 48 H 9.697021 8.688897 4.628180 10.915260 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711880 8.835077 0.000000 24 C 7.860214 2.536350 9.745357 0.000000 25 C 2.089820 7.649738 5.229710 8.000282 0.000000 26 C 8.956397 3.029933 11.059105 1.403614 9.169589 27 C 7.983192 3.768196 9.669892 1.403619 7.768574 28 C 10.003433 4.411563 12.148239 2.425142 10.004798 29 C 9.139053 4.951282 10.892420 2.426003 8.733049 30 C 10.088616 5.212552 12.075855 2.799652 9.808920 31 C 11.323962 6.617405 13.335201 4.228207 10.894783 32 H 4.797838 4.233773 4.857109 5.688928 5.924602 33 H 3.247298 3.775268 6.101368 4.631261 3.889945 34 H 2.645780 4.497510 5.139780 5.981706 4.132600 35 H 6.304794 4.871535 5.719353 4.864114 6.452119 36 H 5.961830 5.803187 4.322946 6.375269 6.415482 37 H 6.876176 4.697766 5.948903 5.370395 7.496876 38 H 3.671117 5.579686 5.075997 5.536526 3.129238 39 H 4.554451 7.206523 3.375028 7.309969 4.103383 40 H 4.637607 8.530740 2.164087 9.965439 5.932717 41 H 5.520007 9.390059 2.146722 9.746106 5.204134 42 H 1.080769 6.922515 4.803388 8.247778 3.149717 43 H 7.584388 1.081201 9.807966 2.945855 8.443406 44 H 3.135163 8.478635 5.778288 8.578881 1.081215 45 H 9.135380 2.738636 11.322594 2.164556 9.573060 46 H 7.325154 4.028998 8.748648 2.148144 7.001326 47 H 10.886298 5.076643 13.148503 3.409853 10.947125 48 H 9.441376 5.892843 11.027369 3.411068 8.806532 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451727 2.451551 1.428555 32 H 6.810333 6.134392 8.076454 7.512754 8.386288 33 H 5.731802 4.911117 6.825714 6.150364 7.008231 34 H 7.024742 6.428091 8.244564 7.740959 8.563134 35 H 6.187780 4.660784 7.125644 5.841418 6.979744 36 H 7.661133 6.340320 8.715501 7.574351 8.680335 37 H 6.510395 5.573769 7.606914 6.818032 7.743766 38 H 6.874854 5.163843 7.721992 6.239856 7.448462 39 H 8.704055 6.881572 9.575418 7.946320 9.241482 40 H 11.149974 10.190633 12.375474 11.514703 12.545640 41 H 11.133059 9.363930 12.047889 10.426384 11.729316 42 H 9.279306 8.531139 10.408274 9.744946 10.622527 43 H 2.927580 4.311148 4.259461 5.312243 5.292637 44 H 9.750862 8.196818 10.477784 9.042804 10.155942 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323101 3.301015 0.000000 34 H 9.926081 2.578043 1.778475 0.000000 35 H 8.219000 3.061664 4.289497 4.727679 0.000000 36 H 9.955243 2.501202 4.743094 4.520059 1.775665 37 H 9.049628 2.483880 4.905982 4.855765 1.774300 38 H 8.613649 4.033235 2.566671 3.473944 3.486924 39 H 10.381231 4.310306 4.507691 4.621310 3.490958 40 H 13.895287 4.521079 6.125993 4.662537 6.452669 41 H 12.859430 5.808503 6.569963 6.159500 5.525932 42 H 11.905696 4.726887 3.641066 2.544243 6.711917 43 H 6.626663 5.172336 4.590745 5.262999 5.934254 44 H 11.147481 6.857700 4.779904 5.184215 7.047451 45 H 4.583085 6.842666 5.943468 7.047648 6.647625 46 H 4.597652 5.563015 4.412940 5.915844 3.817442 47 H 2.673696 8.957247 7.720625 9.090501 8.141766 48 H 2.673388 8.041578 6.637027 8.267123 6.066359 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983409 4.821882 0.000000 39 H 3.133835 4.672216 2.394668 0.000000 40 H 4.961190 6.180778 6.006826 4.954205 0.000000 41 H 4.505161 6.274350 4.731615 2.501101 4.303187 42 H 6.195785 7.016077 4.496711 5.224881 4.234231 43 H 6.849200 5.674913 6.556661 8.261224 9.376039 44 H 7.091666 8.242643 3.647986 4.460053 6.724184 45 H 7.970150 6.712368 7.409562 9.223222 11.207139 46 H 5.513639 4.974370 4.242907 5.854037 9.416267 47 H 9.700413 8.515548 8.757525 10.637813 13.290361 48 H 7.821842 7.237595 6.324779 7.910421 11.839952 41 42 43 44 45 41 H 0.000000 42 H 5.989784 0.000000 43 H 10.432952 7.587133 0.000000 44 H 5.409287 4.166865 9.274823 0.000000 45 H 11.589690 9.337796 2.281254 10.236696 0.000000 46 H 8.334645 7.935725 4.777578 7.401055 4.298872 47 H 13.105046 11.246553 4.716191 11.429270 2.459456 48 H 10.351870 10.136355 6.332085 8.995965 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628040 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1767943585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1225354371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3494. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 814 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3494. Iteration 1 A^-1*A deviation from orthogonality is 4.15D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001206 -0.000001813 -0.000001575 2 9 0.000000798 -0.000001189 0.000000932 3 9 -0.000000716 0.000000870 0.000002690 4 8 -0.000000618 0.000000782 0.000000450 5 7 0.000000413 -0.000000706 0.000002212 6 7 0.000000248 -0.000000167 -0.000001377 7 7 -0.000000140 0.000000147 0.000002659 8 7 0.000000297 -0.000000309 0.000003871 9 7 -0.000000797 0.000001242 -0.000003410 10 6 0.000000061 -0.000000056 0.000000727 11 6 0.000000158 -0.000000059 -0.000000553 12 6 0.000000507 -0.000000640 0.000001140 13 6 -0.000000173 0.000000327 0.000001018 14 6 -0.000000359 0.000000432 -0.000001305 15 6 0.000000405 -0.000000583 -0.000000929 16 6 0.000000214 -0.000000432 0.000001606 17 6 -0.000000872 0.000001114 0.000001447 18 6 0.000000382 -0.000000753 -0.000001871 19 6 0.000000132 -0.000000172 0.000001894 20 6 -0.000001047 0.000001307 0.000002035 21 6 0.000000749 -0.000000875 0.000003165 22 6 0.000001234 -0.000001517 -0.000001881 23 6 -0.000000431 0.000000759 0.000002049 24 6 0.000000292 -0.000000315 -0.000002182 25 6 -0.000000428 0.000000159 0.000003973 26 6 0.000000701 -0.000000756 -0.000002825 27 6 -0.000000378 0.000000651 -0.000002015 28 6 0.000000270 -0.000000411 -0.000003088 29 6 -0.000000607 0.000000956 -0.000002134 30 6 -0.000000281 0.000000517 -0.000002886 31 6 -0.000000727 0.000000869 -0.000003062 32 1 0.000000539 -0.000000735 -0.000000580 33 1 0.000000536 -0.000000775 0.000000896 34 1 0.000000897 -0.000001398 0.000001089 35 1 -0.000000728 0.000001087 -0.000001313 36 1 -0.000000590 0.000000837 -0.000000898 37 1 -0.000000228 0.000000365 -0.000002079 38 1 -0.000000598 0.000000827 0.000001325 39 1 -0.000001128 0.000001610 0.000001363 40 1 0.000000447 -0.000000685 0.000002008 41 1 -0.000001463 0.000001997 0.000002285 42 1 0.000000969 -0.000001500 0.000003141 43 1 0.000001577 -0.000002088 -0.000002224 44 1 -0.000000554 0.000000673 0.000004244 45 1 0.000001043 -0.000001454 -0.000003017 46 1 -0.000000629 0.000000945 -0.000001430 47 1 0.000000572 -0.000000744 -0.000003588 48 1 -0.000001152 0.000001659 -0.000001997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004244 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000043 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= 3.46D-11 DEPred=-1.55D-11 R=-2.23D+00 Trust test=-2.23D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.26113888D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 -0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00000 -0.00000 3.12621 D5 -2.85312 0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 -0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 0.00000 0.00000 0.00001 0.00001 3.00617 D9 0.01313 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01164 0.00000 0.00000 0.00001 0.00001 -1.01163 D11 1.06832 0.00000 0.00000 0.00001 0.00001 1.06833 D12 3.13616 0.00000 0.00000 0.00001 0.00001 3.13616 D13 1.94719 0.00000 0.00000 0.00002 0.00002 1.94721 D14 -2.25605 0.00000 0.00000 0.00002 0.00002 -2.25602 D15 -0.18821 0.00000 0.00000 0.00002 0.00002 -0.18819 D16 -0.02038 0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12989 0.00000 0.00000 0.00000 0.00000 3.12989 D18 -2.99384 -0.00000 0.00000 -0.00001 -0.00001 -2.99385 D19 0.15642 -0.00000 0.00000 -0.00001 -0.00001 0.15641 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.12690 0.00000 0.00000 0.00000 0.00000 3.12690 D22 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D23 -3.12778 0.00000 0.00000 0.00001 0.00001 -3.12778 D24 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D25 3.13252 0.00000 0.00000 0.00000 0.00000 3.13252 D26 0.01768 -0.00000 0.00000 -0.00000 -0.00000 0.01768 D27 -3.13304 -0.00000 0.00000 0.00000 0.00000 -3.13304 D28 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D30 -0.93662 0.00000 0.00000 0.00001 0.00001 -0.93661 D31 1.22119 0.00000 0.00000 0.00001 0.00001 1.22120 D32 -3.01190 0.00000 0.00000 0.00001 0.00001 -3.01188 D33 -3.00728 0.00000 0.00000 0.00001 0.00001 -3.00727 D34 -0.84947 0.00000 0.00000 0.00001 0.00001 -0.84946 D35 1.20063 0.00000 0.00000 0.00001 0.00001 1.20064 D36 1.16883 0.00000 0.00000 0.00001 0.00001 1.16884 D37 -2.95654 -0.00000 0.00000 0.00001 0.00001 -2.95653 D38 -0.90644 0.00000 0.00000 0.00001 0.00001 -0.90643 D39 1.23629 -0.00000 0.00000 -0.00000 -0.00000 1.23629 D40 -0.84481 -0.00000 0.00000 -0.00001 -0.00001 -0.84481 D41 -2.95508 -0.00000 0.00000 -0.00000 -0.00000 -2.95509 D42 -2.98969 -0.00000 0.00000 -0.00000 -0.00000 -2.98970 D43 1.21239 -0.00000 0.00000 -0.00000 -0.00000 1.21239 D44 -0.89788 -0.00000 0.00000 -0.00000 -0.00000 -0.89788 D45 -0.88608 0.00000 0.00000 -0.00000 -0.00000 -0.88608 D46 -2.96718 0.00000 0.00000 -0.00000 -0.00000 -2.96718 D47 1.20574 0.00000 0.00000 -0.00000 -0.00000 1.20573 D48 -3.05714 0.00000 0.00000 0.00000 0.00000 -3.05714 D49 0.07309 0.00000 0.00000 0.00000 0.00000 0.07309 D50 1.15562 0.00000 0.00000 -0.00000 -0.00000 1.15562 D51 -1.99733 0.00000 0.00000 -0.00000 -0.00000 -1.99734 D52 -0.95590 -0.00000 0.00000 0.00000 0.00000 -0.95590 D53 2.17433 -0.00000 0.00000 0.00000 0.00000 2.17433 D54 1.11577 0.00000 0.00000 0.00001 0.00001 1.11578 D55 -0.98279 0.00000 0.00000 0.00001 0.00001 -0.98278 D56 -3.07506 0.00000 0.00000 0.00001 0.00001 -3.07506 D57 -1.05358 -0.00000 0.00000 0.00000 0.00000 -1.05358 D58 3.13104 -0.00000 0.00000 0.00000 0.00000 3.13104 D59 1.03876 -0.00000 0.00000 0.00000 0.00000 1.03877 D60 -3.12178 0.00000 0.00000 0.00001 0.00001 -3.12177 D61 1.06285 0.00000 0.00000 0.00001 0.00001 1.06285 D62 -1.02943 0.00000 0.00000 0.00001 0.00001 -1.02942 D63 1.87913 0.00000 0.00000 0.00003 0.00003 1.87916 D64 -1.25136 0.00000 0.00000 0.00003 0.00003 -1.25133 D65 -2.23768 0.00000 0.00000 0.00003 0.00003 -2.23765 D66 0.91501 0.00000 0.00000 0.00003 0.00003 0.91504 D67 -0.15533 0.00000 0.00000 0.00003 0.00003 -0.15530 D68 2.99737 0.00000 0.00000 0.00003 0.00003 2.99740 D69 -0.00735 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D70 3.12620 -0.00000 0.00000 -0.00000 -0.00000 3.12620 D71 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D73 -3.12841 0.00000 0.00000 0.00000 0.00000 -3.12841 D74 0.01975 0.00000 0.00000 0.00000 0.00000 0.01975 D75 0.00249 0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13253 0.00000 0.00000 0.00000 0.00000 -3.13253 D77 3.13663 -0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D80 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13572 0.00000 0.00000 0.00000 0.00000 3.13572 D84 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00595 D85 0.00295 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0.00000 0.00784 D104 -3.12118 -0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13430 0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.968880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632936 2.627156 2 9 0 -3.562640 -1.018299 1.751374 3 9 0 -6.953621 -0.906248 -1.480876 4 8 0 -0.769910 0.275699 -1.203499 5 7 0 -2.138929 1.986191 0.764069 6 7 0 1.556361 -1.068371 0.257616 7 7 0 -1.855373 2.696710 -0.349268 8 7 0 -3.726533 3.486166 0.631547 9 7 0 8.613714 0.927792 -1.745947 10 6 0 -1.497854 -0.216116 -0.101705 11 6 0 -0.873062 -1.582484 0.305142 12 6 0 -1.381961 0.793743 1.068171 13 6 0 -2.971753 -0.418652 -0.466330 14 6 0 -0.802275 -2.536198 -0.888776 15 6 0 0.489346 -1.405882 0.914312 16 6 0 -3.934341 -0.803527 0.467704 17 6 0 -3.417785 -0.208116 -1.772174 18 6 0 2.655955 -0.964157 1.077936 19 6 0 -5.274489 -0.974043 0.158770 20 6 0 -4.752338 -0.368043 -2.134218 21 6 0 -3.261063 2.458897 1.325336 22 6 0 2.411908 -1.233597 2.402321 23 6 0 -5.660344 -0.748615 -1.156063 24 6 0 3.943098 -0.572114 0.491572 25 6 0 -2.836248 3.584667 -0.383324 26 6 0 5.139611 -0.645041 1.221756 27 6 0 3.982972 -0.109282 -0.832945 28 6 0 6.342527 -0.258821 0.652487 29 6 0 5.180504 0.278098 -1.414065 30 6 0 6.367930 0.206286 -0.671323 31 6 0 7.605664 0.603765 -1.263602 32 1 0 -1.531024 -2.008847 1.069243 33 1 0 -0.331469 1.063778 1.198724 34 1 0 -1.765585 0.383496 2.000908 35 1 0 -0.133810 -2.135214 -1.652082 36 1 0 -1.794025 -2.674822 -1.327281 37 1 0 -0.424463 -3.511216 -0.570286 38 1 0 -0.985478 1.225343 -1.277964 39 1 0 -2.686381 0.083311 -2.517775 40 1 0 -5.988713 -1.269645 0.918539 41 1 0 -5.088780 -0.202656 -3.151973 42 1 0 -3.687172 2.036035 2.224047 43 1 0 3.095208 -1.209243 3.239879 44 1 0 -2.900708 4.328099 -1.165743 45 1 0 5.137242 -1.017447 2.241142 46 1 0 3.057525 -0.055957 -1.396249 47 1 0 7.264155 -0.319569 1.222252 48 1 0 5.204165 0.637902 -2.437755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454871 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545664 4.266737 6.301763 0.000000 5 N 4.998362 3.468240 6.048739 2.944710 0.000000 6 N 2.562171 5.332728 8.687258 3.058255 4.820997 7 N 5.869816 4.596602 6.344602 2.787335 1.350837 8 N 7.094585 4.644468 5.845488 4.734566 2.188144 9 N 9.345230 12.817258 15.677241 9.421883 11.092327 10 C 3.815792 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395722 3.814246 12 C 3.593755 2.916440 6.358539 2.409037 1.444788 13 C 4.998384 2.372116 4.137913 2.423562 2.826791 14 C 3.952734 4.110233 6.391117 2.829640 4.997053 15 C 1.749183 4.155657 7.834815 2.983046 4.293781 16 C 5.235002 1.353550 3.594936 3.737816 3.330746 17 C 6.233255 3.618393 3.615851 2.751129 3.589287 18 C 2.536736 6.255187 9.944588 4.298690 5.638614 19 C 6.554716 2.338541 2.347876 4.869174 4.354436 20 C 7.394374 4.115342 2.358425 4.140093 4.557674 21 C 5.884010 3.516156 5.730097 4.167398 1.340768 22 C 1.712529 6.013760 10.143940 5.040227 5.810424 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623797 11.078840 5.079813 6.603804 25 C 7.016594 5.125610 6.190775 3.986440 2.087555 26 C 4.702764 8.726339 12.394302 6.453842 7.753064 27 C 4.966843 8.027532 10.984719 4.782825 6.664768 28 C 6.077139 9.994833 13.481765 7.370018 8.774259 29 C 6.285550 9.388462 12.191970 5.954139 7.825340 30 C 6.759510 10.294916 13.392418 7.157988 8.808806 31 C 8.184058 11.681275 14.638994 8.382212 10.048863 32 H 2.797430 2.360921 6.092897 3.311163 4.052531 33 H 3.241606 3.883418 7.410409 2.565925 2.075255 34 H 3.293334 2.292750 6.379811 3.357263 2.058590 35 H 4.400721 4.958617 6.931775 2.533446 5.181145 36 H 4.822399 3.917931 5.456453 3.125653 5.120327 37 H 3.893441 4.631727 7.088367 3.854999 5.911124 38 H 5.145176 4.566463 6.340630 0.976647 2.465611 39 H 6.426977 4.495221 4.501526 2.331779 3.832904 40 H 6.972897 2.577328 2.611570 5.841835 5.044320 41 H 8.347082 5.199730 2.601008 4.762144 5.369177 42 H 5.780790 3.093200 5.749189 4.832936 2.128633 43 H 2.449400 6.824884 11.106588 6.073533 6.613367 44 H 7.958283 6.126312 6.627503 4.578610 3.128740 45 H 4.435312 8.713656 12.651275 6.959326 8.009135 46 H 4.893346 7.393255 10.047548 3.846610 5.986692 47 H 6.780768 10.862213 14.484345 8.413371 9.692494 48 H 7.109452 9.856402 12.292754 6.110986 8.123459 6 7 8 9 10 6 N 0.000000 7 N 5.117038 0.000000 8 N 6.985171 2.255322 0.000000 9 N 7.602970 10.708948 12.824954 0.000000 10 C 3.191188 2.945108 4.383100 10.308048 0.000000 11 C 2.483681 4.438997 5.825809 10.025336 1.556551 12 C 3.571863 2.419616 3.596777 10.385121 1.549792 13 C 4.631421 3.311418 4.125849 11.733430 1.531781 14 C 3.005311 5.365017 6.865241 10.069499 2.546780 15 C 1.297569 4.891381 6.464188 8.861623 2.529189 16 C 5.501099 4.152254 4.297849 12.858903 2.570166 17 C 5.440792 3.592187 4.418249 12.085030 2.544930 18 C 1.375824 5.982553 7.793638 6.859204 4.382379 19 C 6.832216 5.042111 4.744803 14.146628 3.860735 20 C 6.783142 4.579428 4.853521 13.434332 3.840034 21 C 6.065413 2.199277 1.324118 12.360720 3.507285 22 C 2.314956 6.420923 7.943064 7.768019 4.753068 23 C 7.360813 5.196055 4.986838 14.384263 4.326840 24 C 2.448983 6.709284 8.678276 5.391740 5.484767 25 C 6.430908 1.323533 1.353615 11.832892 4.039375 26 C 3.734763 7.909819 9.799170 4.832231 6.781701 27 C 2.828006 6.495677 8.631828 4.832480 5.530423 28 C 4.870183 8.771788 10.742967 3.509818 7.876688 29 C 4.212114 7.515787 9.685636 3.509868 6.824002 30 C 5.063484 8.598178 10.693609 2.592090 7.897686 31 C 6.457880 9.732814 11.845612 1.163535 9.213916 32 H 3.327939 4.925408 5.933549 10.929998 2.141519 33 H 2.999274 2.717541 4.209051 9.418379 2.165571 34 H 4.022724 3.298841 3.917529 11.048304 2.202771 35 H 2.764376 5.292315 7.051421 9.268764 2.819081 36 H 4.039514 5.460187 6.747546 11.021576 2.763149 37 H 3.252165 6.374536 7.830162 10.137830 3.497059 38 H 3.752343 1.945281 4.033725 9.615198 1.929745 39 H 5.199041 3.496119 4.751796 11.357860 2.709178 40 H 7.576640 5.867180 5.274236 15.005302 4.724261 41 H 7.518821 5.168791 5.456937 13.820751 4.711589 42 H 6.403033 3.227062 2.154179 12.973081 3.908250 43 H 3.358837 7.255805 8.682535 7.738171 5.766169 44 H 7.142360 2.102566 2.149672 12.020010 4.873404 45 H 4.093858 8.330778 10.071734 5.636195 7.082059 46 H 2.452294 5.727995 7.917199 5.653431 4.738457 47 H 5.836963 9.733109 11.645934 3.491050 8.862074 48 H 4.845912 7.644446 9.863599 3.491082 7.148673 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905659 3.060898 0.000000 15 C 1.502808 2.892025 3.854868 2.489382 0.000000 16 C 3.163009 3.070257 1.395394 3.827795 4.486792 17 C 3.560863 3.635363 1.395886 3.611267 4.890555 18 C 3.665174 4.403983 5.861180 4.277689 2.217225 19 C 4.445692 4.370795 2.449857 4.851636 5.829161 20 C 4.740688 4.792127 2.440265 4.674935 6.151902 21 C 4.803760 2.523866 3.402067 5.991569 5.401021 22 C 3.912916 4.503721 6.154438 4.781115 2.437232 23 C 5.074300 5.062672 2.795197 5.183408 6.522050 24 C 4.924530 5.527592 6.982571 5.318040 3.578027 25 C 5.570236 3.465695 4.006471 6.469737 6.135878 26 C 6.153960 6.680164 8.288253 6.583072 4.722115 27 C 5.200638 5.763003 6.971250 5.365784 4.115763 28 C 7.344213 7.806946 9.382597 7.655726 5.970262 29 C 6.562248 7.035149 8.236684 6.632483 5.501281 30 C 7.522310 7.964405 9.362813 7.679867 6.298498 31 C 8.895473 9.287123 10.656582 8.982945 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187975 2.617985 34 H 2.745413 1.088793 2.861040 4.219342 3.076894 35 H 2.163962 4.187653 3.522288 1.090995 2.739822 36 H 2.169374 4.235438 2.686743 1.093193 3.442199 37 H 2.165093 4.704680 4.007924 1.093087 2.733407 38 H 3.225330 2.418228 2.703101 3.786056 3.728877 39 H 3.745913 3.881396 2.131157 3.614598 4.907357 40 H 5.161783 5.049963 3.426966 5.636460 6.479493 41 H 5.623865 5.704642 3.426534 5.379740 7.006991 42 H 4.969415 2.862401 3.711528 6.238398 5.568258 43 H 4.949662 5.364075 7.153254 5.830693 3.498206 44 H 6.419489 4.448443 4.798527 7.183223 6.978369 45 H 6.339646 6.867042 8.569992 6.883375 4.849154 46 H 4.546926 5.148241 6.111342 4.615971 3.708980 47 H 8.285550 8.718860 10.374726 8.627698 6.868256 48 H 7.027538 7.462764 8.476347 6.967896 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620437 6.751670 0.000000 19 C 1.385825 2.786133 7.983539 0.000000 20 C 2.762021 1.392007 8.096671 2.428512 0.000000 21 C 3.439804 4.090488 6.840293 4.147269 4.709990 22 C 6.648503 7.243159 1.373373 8.011341 8.523837 23 C 2.370384 2.387635 8.613828 1.388700 1.387839 24 C 7.880874 7.709711 1.467739 9.232346 9.085539 25 C 4.602858 4.080722 7.279517 5.198146 4.728736 26 C 9.106609 9.076539 2.508201 10.473379 10.449400 27 C 8.053417 7.460773 2.478558 9.350503 8.835492 28 C 10.292953 10.057100 3.777476 11.649479 11.440004 29 C 9.369705 8.619468 3.758539 10.646527 9.979853 30 C 10.414120 9.856157 4.267154 11.731502 11.230774 31 C 11.753707 11.065001 5.695683 13.054155 12.426689 32 H 2.755100 3.856961 4.315350 3.989149 4.830245 33 H 4.123337 4.468702 3.612729 5.446803 5.718627 34 H 2.909166 4.161241 4.713603 4.189128 5.156043 35 H 4.550925 3.809544 4.075188 5.572619 4.968516 36 H 3.362242 2.986498 5.339828 4.149051 3.837186 37 H 4.552829 4.616816 4.323554 5.521913 5.572784 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524329 3.870426 2.149190 40 H 2.154289 3.869942 8.651532 1.083857 3.414797 41 H 3.846536 2.167049 8.857366 3.404489 1.084607 42 H 3.347977 4.591140 7.109851 3.980643 5.090054 43 H 7.567306 8.279010 2.219687 8.921904 9.548430 44 H 5.483624 4.605689 7.994909 5.958345 5.140061 45 H 9.245781 9.484209 2.740926 10.618017 10.833711 46 H 7.274571 6.487998 2.666023 8.525457 7.850857 47 H 11.234317 11.094272 4.655301 12.600671 12.476552 48 H 9.696995 8.688888 4.628180 10.915241 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853978 0.000000 23 C 4.711903 8.835075 0.000000 24 C 7.860161 2.536349 9.745355 0.000000 25 C 2.089819 7.649747 5.229720 8.000237 0.000000 26 C 8.956367 3.029934 11.059104 1.403614 9.169571 27 C 7.983093 3.768192 9.669886 1.403619 7.768473 28 C 10.003383 4.411562 12.148237 2.425141 10.004760 29 C 9.138942 4.951278 10.892414 2.426002 8.732934 30 C 10.088529 5.212549 12.075851 2.799651 9.808837 31 C 11.323864 6.617401 13.335196 4.228205 10.894686 32 H 4.797849 4.233772 4.857103 5.688929 5.924606 33 H 3.247293 3.775275 6.101368 4.631212 3.889945 34 H 2.645779 4.497507 5.139776 5.981667 4.132600 35 H 6.304807 4.871527 5.719376 4.864124 6.452127 36 H 5.961850 5.803184 4.322963 6.375279 6.415488 37 H 6.876187 4.697759 5.948912 5.370423 7.496881 38 H 3.671119 5.579707 5.075996 5.536513 3.129239 39 H 4.554468 7.206535 3.375028 7.309975 4.103393 40 H 4.637627 8.530730 2.164087 9.965426 5.932725 41 H 5.520029 9.390067 2.146722 9.746114 5.204146 42 H 1.080769 6.922504 4.803419 8.247723 3.149716 43 H 7.584386 1.081201 9.807965 2.945852 8.443419 44 H 3.135163 8.478646 5.778296 8.578838 1.081215 45 H 9.135382 2.738639 11.322593 2.164555 9.573077 46 H 7.325031 4.028994 8.748640 2.148144 7.001194 47 H 10.886263 5.076643 13.148503 3.409852 10.947103 48 H 9.441238 5.892839 11.027362 3.411068 8.806381 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134397 8.076453 7.512759 8.386290 33 H 5.731781 4.911023 6.825677 6.150269 7.008161 34 H 7.024720 6.428021 8.244531 7.740885 8.563077 35 H 6.187773 4.660824 7.125646 5.841460 6.979766 36 H 7.661130 6.340352 8.715505 7.574386 8.680356 37 H 6.510399 5.573835 7.606931 6.818102 7.743813 38 H 6.874858 5.163794 7.721985 6.239803 7.448430 39 H 8.704065 6.881571 9.575427 7.946319 9.241485 40 H 11.149963 10.190616 12.375461 11.514685 12.545623 41 H 11.133069 9.363937 12.047899 10.426392 11.729326 42 H 9.279270 8.531043 10.408219 9.744839 10.622440 43 H 2.927581 4.311141 4.259459 5.312235 5.292631 44 H 9.750847 8.196717 10.477748 9.042686 10.155858 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323025 3.301018 0.000000 34 H 9.926019 2.578046 1.778475 0.000000 35 H 8.219025 3.061664 4.289488 4.727676 0.000000 36 H 9.955267 2.501204 4.743090 4.520063 1.775665 37 H 9.049679 2.483878 4.905978 4.855763 1.774301 38 H 8.613611 4.033235 2.566674 3.473943 3.486925 39 H 10.381233 4.310299 4.507692 4.621307 3.490973 40 H 13.895269 4.521075 6.125992 4.662533 6.452689 41 H 12.859439 5.808496 6.569964 6.159496 5.525956 42 H 11.905597 4.726903 3.641059 2.544244 6.711935 43 H 6.626656 5.172335 4.590757 5.263000 5.934245 44 H 11.147381 6.857702 4.779904 5.184215 7.047458 45 H 4.583086 6.842660 5.943478 7.047649 6.647600 46 H 4.597651 5.563022 4.412819 5.915758 3.817510 47 H 2.673696 8.957245 7.720603 9.090479 8.141759 48 H 2.673387 8.041585 6.636911 8.267035 6.066418 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983399 4.821881 0.000000 39 H 3.133828 4.672217 2.394668 0.000000 40 H 4.961214 6.180787 6.006825 4.954205 0.000000 41 H 4.505166 6.274356 4.731615 2.501102 4.303187 42 H 6.195815 7.016094 4.496716 5.224901 4.234261 43 H 6.849195 5.674903 6.556685 8.261238 9.376027 44 H 7.091668 8.242647 3.647985 4.460061 6.724191 45 H 7.970132 6.712345 7.409583 9.223233 11.207130 46 H 5.513688 4.974462 4.242829 5.854030 9.416247 47 H 9.700410 8.515553 8.757527 10.637823 13.290350 48 H 7.821890 7.237684 6.324704 7.910416 11.839931 41 42 43 44 45 41 H 0.000000 42 H 5.989812 0.000000 43 H 10.432960 7.587122 0.000000 44 H 5.409298 4.166864 9.274841 0.000000 45 H 11.589698 9.337790 2.281264 10.236717 0.000000 46 H 8.334650 7.935610 4.777570 7.400921 4.298872 47 H 13.105057 11.246511 4.716191 11.429251 2.459457 48 H 10.351878 10.136224 6.332075 8.995807 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772856637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230268148 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2509 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2726 1977. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001307 -0.000001646 -0.000001215 2 9 0.000000882 -0.000001226 0.000001136 3 9 -0.000000631 0.000000898 0.000002680 4 8 -0.000000490 0.000000744 0.000000687 5 7 0.000000247 -0.000000353 0.000002491 6 7 0.000000035 -0.000000174 -0.000001431 7 7 -0.000000218 0.000000254 0.000002676 8 7 0.000000239 -0.000000649 0.000004281 9 7 -0.000000840 0.000001207 -0.000003377 10 6 -0.000000140 0.000000140 0.000000447 11 6 0.000000189 -0.000000418 -0.000000676 12 6 0.000000506 -0.000000823 0.000001258 13 6 -0.000000232 0.000000186 0.000001266 14 6 -0.000000404 0.000000701 -0.000001213 15 6 0.000000501 -0.000000633 -0.000001325 16 6 0.000000259 -0.000000286 0.000001053 17 6 -0.000000752 0.000001115 0.000001536 18 6 0.000000683 -0.000000626 -0.000001829 19 6 0.000000048 -0.000000182 0.000001812 20 6 -0.000000921 0.000001370 0.000001982 21 6 0.000000454 -0.000000987 0.000003167 22 6 0.000001047 -0.000001622 -0.000001939 23 6 -0.000000611 0.000000600 0.000002342 24 6 0.000000200 -0.000000269 -0.000002207 25 6 0.000000024 0.000000268 0.000003415 26 6 0.000000470 -0.000000767 -0.000002772 27 6 -0.000000382 0.000000493 -0.000001795 28 6 0.000000363 -0.000000334 -0.000003135 29 6 -0.000000704 0.000000986 -0.000002293 30 6 -0.000000323 0.000000478 -0.000002751 31 6 -0.000000446 0.000000924 -0.000003205 32 1 0.000000529 -0.000000732 -0.000000571 33 1 0.000000582 -0.000000840 0.000000869 34 1 0.000000991 -0.000001295 0.000001121 35 1 -0.000000753 0.000001054 -0.000001312 36 1 -0.000000573 0.000000840 -0.000000881 37 1 -0.000000210 0.000000347 -0.000002085 38 1 -0.000000607 0.000000801 0.000001269 39 1 -0.000001215 0.000001612 0.000001317 40 1 0.000000463 -0.000000681 0.000001984 41 1 -0.000001463 0.000002009 0.000002266 42 1 0.000001091 -0.000001529 0.000003032 43 1 0.000001501 -0.000002135 -0.000002208 44 1 -0.000000614 0.000000775 0.000004212 45 1 0.000001099 -0.000001409 -0.000003076 46 1 -0.000000657 0.000000926 -0.000001451 47 1 0.000000601 -0.000000735 -0.000003570 48 1 -0.000001126 0.000001625 -0.000001981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004281 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000049 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 1.82D-12 DEPred=-1.97D-11 R=-9.24D-02 Trust test=-9.24D-02 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-4.41427155D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190241D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07533 -0.00000 0.00000 -0.00000 -0.00000 2.07533 A72 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A73 2.07375 -0.00000 0.00000 -0.00000 -0.00000 2.07375 A74 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09259 -0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 0.00000 0.00000 0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12621 0.00000 0.00000 0.00001 0.00001 3.12622 D5 -2.85312 -0.00000 0.00000 -0.00000 -0.00000 -2.85312 D6 -0.76855 -0.00000 0.00000 -0.00000 -0.00000 -0.76855 D7 1.34125 0.00000 0.00000 -0.00000 -0.00000 1.34125 D8 3.00617 -0.00000 0.00000 -0.00001 -0.00001 3.00616 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01313 D10 -1.01163 -0.00000 0.00000 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3.13916 D101 -3.13173 -0.00000 0.00000 -0.00001 -0.00001 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00001 -0.00001 0.02243 D103 0.00784 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000329 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.731779D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761840 -1.632868 2.627166 2 9 0 -3.562652 -1.018331 1.751356 3 9 0 -6.953599 -0.906275 -1.480930 4 8 0 -0.769905 0.275750 -1.203463 5 7 0 -2.138972 1.986192 0.764115 6 7 0 1.556373 -1.068358 0.257616 7 7 0 -1.855410 2.696738 -0.349204 8 7 0 -3.726612 3.486129 0.631582 9 7 0 8.613748 0.927672 -1.745996 10 6 0 -1.497857 -0.216091 -0.101687 11 6 0 -0.873052 -1.582459 0.305145 12 6 0 -1.381989 0.793751 1.068207 13 6 0 -2.971749 -0.418640 -0.466332 14 6 0 -0.802258 -2.536156 -0.888785 15 6 0 0.489355 -1.405850 0.914314 16 6 0 -3.934342 -0.803544 0.467685 17 6 0 -3.417770 -0.208088 -1.772177 18 6 0 2.655965 -0.964130 1.077936 19 6 0 -5.274484 -0.974074 0.158733 20 6 0 -4.752316 -0.368028 -2.134238 21 6 0 -3.261134 2.458859 1.325364 22 6 0 2.411912 -1.233541 2.402327 23 6 0 -5.660327 -0.748630 -1.156100 24 6 0 3.943112 -0.572112 0.491565 25 6 0 -2.836306 3.584670 -0.383267 26 6 0 5.139618 -0.644986 1.221768 27 6 0 3.983000 -0.109361 -0.832979 28 6 0 6.342539 -0.258796 0.652488 29 6 0 5.180536 0.277988 -1.414111 30 6 0 6.367955 0.206228 -0.671351 31 6 0 7.605694 0.603673 -1.263642 32 1 0 -1.531010 -2.008837 1.069241 33 1 0 -0.331503 1.063800 1.198772 34 1 0 -1.765615 0.383485 2.000936 35 1 0 -0.133802 -2.135154 -1.652090 36 1 0 -1.794007 -2.674790 -1.327288 37 1 0 -0.424429 -3.511174 -0.570311 38 1 0 -0.985485 1.225392 -1.277917 39 1 0 -2.686361 0.083362 -2.517766 40 1 0 -5.988713 -1.269698 0.918490 41 1 0 -5.088749 -0.202628 -3.151994 42 1 0 -3.687251 2.035969 2.224057 43 1 0 3.095209 -1.209176 3.239887 44 1 0 -2.900768 4.328115 -1.165673 45 1 0 5.137240 -1.017325 2.241178 46 1 0 3.057559 -0.056076 -1.396297 47 1 0 7.264160 -0.319503 1.222268 48 1 0 5.204207 0.637728 -2.437822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454877 0.000000 3 F 8.771111 4.686017 0.000000 4 O 4.545633 4.266736 6.301765 0.000000 5 N 4.998327 3.468237 6.048737 2.944710 0.000000 6 N 2.562172 5.332746 8.687257 3.058259 4.821037 7 N 5.869776 4.596603 6.344607 2.787340 1.350837 8 N 7.094553 4.644452 5.845456 4.734558 2.188144 9 N 9.345233 12.817298 15.677242 9.421905 11.092436 10 C 3.815773 2.888033 5.669549 1.409160 2.451672 11 C 2.840281 3.105433 6.373409 2.395720 3.814247 12 C 3.593722 2.916440 6.358539 2.409036 1.444788 13 C 4.998376 2.372116 4.137913 2.423563 2.826789 14 C 3.952751 4.110221 6.391100 2.829644 4.997051 15 C 1.749184 4.155667 7.834815 2.983034 4.293788 16 C 5.235004 1.353551 3.594936 3.737816 3.330744 17 C 6.233245 3.618393 3.615851 2.751131 3.589285 18 C 2.536737 6.255208 9.944590 4.298682 5.638644 19 C 6.554721 2.338541 2.347876 4.869175 4.354434 20 C 7.394370 4.115342 2.358425 4.140095 4.557671 21 C 5.883981 3.516138 5.730071 4.167391 1.340768 22 C 1.712529 6.013776 10.143944 5.040202 5.810420 23 C 7.505945 3.595314 1.342728 4.996781 4.854525 24 C 3.975738 7.623823 11.078841 5.079815 6.603859 25 C 7.016556 5.125603 6.190764 3.986438 2.087555 26 C 4.702765 8.726360 12.394303 6.453833 7.753091 27 C 4.966845 8.027570 10.984722 4.782853 6.664878 28 C 6.077140 9.994859 13.481765 7.370017 8.774307 29 C 6.285553 9.388502 12.191972 5.954169 7.825461 30 C 6.759513 10.294950 13.392419 7.158004 8.808896 31 C 8.184061 11.681313 14.638995 8.382233 10.048964 32 H 2.797435 2.360922 6.092905 3.311163 4.052528 33 H 3.241563 3.883419 7.410409 2.565921 2.075255 34 H 3.293307 2.292754 6.379816 3.357263 2.058590 35 H 4.400738 4.958604 6.931744 2.533446 5.181144 36 H 4.822412 3.917909 5.456431 3.125669 5.120325 37 H 3.893472 4.631722 7.088356 3.855000 5.911124 38 H 5.145141 4.566462 6.340631 0.976646 2.465613 39 H 6.426963 4.495221 4.501525 2.331782 3.832902 40 H 6.972906 2.577328 2.611571 5.841836 5.044319 41 H 8.347076 5.199730 2.601007 4.762146 5.369174 42 H 5.780768 3.093173 5.749153 4.832926 2.128632 43 H 2.449399 6.824900 11.106593 6.073505 6.613356 44 H 7.958244 6.126307 6.627493 4.578610 3.128740 45 H 4.435314 8.713670 12.651277 6.959307 8.009126 46 H 4.893349 7.393298 10.047552 3.846658 5.986834 47 H 6.780769 10.862235 14.484345 8.413364 9.692525 48 H 7.109455 9.856448 12.292756 6.111030 8.123610 6 7 8 9 10 6 N 0.000000 7 N 5.117073 0.000000 8 N 6.985208 2.255322 0.000000 9 N 7.602969 10.709057 12.825096 0.000000 10 C 3.191203 2.945112 4.383089 10.308080 0.000000 11 C 2.483680 4.439001 5.825800 10.025334 1.556552 12 C 3.571901 2.419616 3.596776 10.385203 1.549792 13 C 4.631428 3.311421 4.125827 11.733450 1.531780 14 C 3.005296 5.365022 6.865223 10.069463 2.546779 15 C 1.297568 4.891383 6.464192 8.861623 2.529188 16 C 5.501110 4.152257 4.297826 12.858930 2.570165 17 C 5.440792 3.592191 4.418221 12.085035 2.544930 18 C 1.375824 5.982574 7.793672 6.859205 4.382386 19 C 6.832223 5.042115 4.744776 14.146647 3.860734 20 C 6.783140 4.579432 4.853489 13.434331 3.840033 21 C 6.065452 2.199277 1.324117 12.360850 3.507275 22 C 2.314955 6.420908 7.943066 7.768024 4.753060 23 C 7.360814 5.196059 4.986806 14.384269 4.326840 24 C 2.448983 6.709332 8.678341 5.391741 5.484783 25 C 6.430943 1.323533 1.353615 11.833022 4.039371 26 C 3.734766 7.909835 9.799208 4.832231 6.781707 27 C 2.828001 6.495788 8.631953 4.832480 5.530459 28 C 4.870185 8.771826 10.743030 3.509818 7.876700 29 C 4.212111 7.515911 9.685779 3.509869 6.824039 30 C 5.063484 8.598264 10.693721 2.592090 7.897713 31 C 6.457879 9.732914 11.845742 1.163535 9.213946 32 H 3.327938 4.925410 5.933537 10.929994 2.141520 33 H 2.999324 2.717537 4.209056 9.418477 2.165571 34 H 4.022762 3.298842 3.917529 11.048385 2.202772 35 H 2.764366 5.292318 7.051402 9.268730 2.819078 36 H 4.039504 5.460195 6.747522 11.021544 2.763151 37 H 3.252136 6.374540 7.830147 10.137763 3.497059 38 H 3.752358 1.945286 4.033720 9.615249 1.929745 39 H 5.199038 3.496123 4.751772 11.357859 2.709179 40 H 7.576649 5.867184 5.274211 15.005325 4.724260 41 H 7.518815 5.168795 5.456903 13.820740 4.711589 42 H 6.403072 3.227062 2.154179 12.973212 3.908236 43 H 3.358837 7.255781 8.682533 7.738180 5.766158 44 H 7.142393 2.102567 2.149672 12.020144 4.873401 45 H 4.093865 8.330756 10.071731 5.636194 7.082055 46 H 2.452285 5.728146 7.917354 5.653432 4.738506 47 H 5.836966 9.733129 11.645979 3.491050 8.862081 48 H 4.845907 7.644609 9.863781 3.491084 7.148720 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905661 3.060888 0.000000 15 C 1.502808 2.892033 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395393 3.827781 4.486797 17 C 3.560863 3.635363 1.395886 3.611258 4.890551 18 C 3.665174 4.404011 5.861185 4.277682 2.217226 19 C 4.445691 4.370797 2.449857 4.851619 5.829165 20 C 4.740687 4.792127 2.440265 4.674922 6.151899 21 C 4.803752 2.523866 3.402046 5.991553 5.401028 22 C 3.912916 4.503718 6.154436 4.781121 2.437232 23 C 5.074299 5.062673 2.795197 5.183392 6.522050 24 C 4.924530 5.527640 6.982580 5.318023 3.578027 25 C 5.570233 3.465695 4.006462 6.469731 6.135880 26 C 6.153963 6.680188 8.288256 6.583073 4.722117 27 C 5.200634 5.763092 6.971271 5.365738 4.115760 28 C 7.344215 7.806985 9.382605 7.655717 5.970264 29 C 6.562243 7.035244 8.236707 6.632435 5.501278 30 C 7.522309 7.964476 9.362829 7.679837 6.298498 31 C 8.895471 9.287201 10.656601 8.982912 7.708695 32 H 1.094783 2.806547 2.638644 2.154765 2.114112 33 H 2.845089 1.092472 3.455590 4.187982 2.617995 34 H 2.745417 1.088793 2.861044 4.219342 3.076906 35 H 2.163962 4.187657 3.522271 1.090995 2.739825 36 H 2.169373 4.235437 2.686733 1.093193 3.442198 37 H 2.165092 4.704682 4.007920 1.093087 2.733404 38 H 3.225330 2.418228 2.703102 3.786059 3.728870 39 H 3.745914 3.881396 2.131158 3.614595 4.907351 40 H 5.161782 5.049964 3.426966 5.636442 6.479499 41 H 5.623864 5.704642 3.426534 5.379729 7.006986 42 H 4.969403 2.862399 3.711501 6.238374 5.568266 43 H 4.949662 5.364067 7.153250 5.830700 3.498206 44 H 6.419488 4.448443 4.798521 7.183219 6.978370 45 H 6.339654 6.867037 8.569990 6.883397 4.849160 46 H 4.546917 5.148357 6.111371 4.615902 3.708975 47 H 8.285553 8.718885 10.374730 8.627699 6.868258 48 H 7.027530 7.462879 8.476376 6.967831 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620449 6.751666 0.000000 19 C 1.385825 2.786133 7.983549 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439782 4.090464 6.840331 4.147244 4.709964 22 C 6.648510 7.243150 1.373373 8.011350 8.523831 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880890 7.709710 1.467739 9.232358 9.085536 25 C 4.602850 4.080709 7.279542 5.198136 4.728722 26 C 9.106621 9.076534 2.508201 10.473388 10.449394 27 C 8.053442 7.460780 2.478558 9.350521 8.835493 28 C 10.292968 10.057096 3.777477 11.649491 11.439999 29 C 9.369732 8.619475 3.758539 10.646546 9.979853 30 C 10.414143 9.856159 4.267155 11.731519 11.230771 31 C 11.753731 11.065004 5.695684 13.054173 12.426687 32 H 2.755106 3.856969 4.315350 3.989155 4.830253 33 H 4.123338 4.468700 3.612764 5.446804 5.718625 34 H 2.909171 4.161244 4.713635 4.189134 5.156047 35 H 4.550905 3.809521 4.075186 5.572594 4.968488 36 H 3.362220 2.986494 5.339823 4.149026 3.837175 37 H 4.552822 4.616811 4.323537 5.521903 5.572777 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524321 3.870426 2.149189 40 H 2.154289 3.869942 8.651546 1.083857 3.414797 41 H 3.846535 2.167049 8.857358 3.404489 1.084607 42 H 3.347945 4.591111 7.109893 3.980607 5.090020 43 H 7.567313 8.279000 2.219688 8.921913 9.548424 44 H 5.483618 4.605679 7.994931 5.958338 5.140049 45 H 9.245787 9.484201 2.740928 10.618024 10.833705 46 H 7.274601 6.488010 2.666022 8.525479 7.850861 47 H 11.234329 11.094266 4.655302 12.600681 12.476545 48 H 9.697027 8.688899 4.628180 10.915263 10.011796 21 22 23 24 25 21 C 0.000000 22 C 6.853985 0.000000 23 C 4.711876 8.835077 0.000000 24 C 7.860227 2.536350 9.745358 0.000000 25 C 2.089820 7.649737 5.229709 8.000292 0.000000 26 C 8.956406 3.029933 11.059106 1.403614 9.169596 27 C 7.983212 3.768196 9.669893 1.403619 7.768593 28 C 10.003446 4.411563 12.148239 2.425142 10.004809 29 C 9.139076 4.951282 10.892421 2.426003 8.733072 30 C 10.088635 5.212552 12.075856 2.799652 9.808939 31 C 11.323984 6.617405 13.335202 4.228207 10.894805 32 H 4.797837 4.233774 4.857111 5.688928 5.924601 33 H 3.247299 3.775268 6.101368 4.631272 3.889945 34 H 2.645780 4.497513 5.139781 5.981716 4.132600 35 H 6.304791 4.871536 5.719348 4.864112 6.452118 36 H 5.961826 5.803187 4.322942 6.375266 6.415482 37 H 6.876174 4.697767 5.948902 5.370389 7.496875 38 H 3.671116 5.579683 5.075998 5.536530 3.129238 39 H 4.554448 7.206520 3.375028 7.309968 4.103380 40 H 4.637604 8.530743 2.164087 9.965442 5.932717 41 H 5.520002 9.390058 2.146722 9.746105 5.204131 42 H 1.080769 6.922519 4.803382 8.247791 3.149717 43 H 7.584390 1.081201 9.807967 2.945855 8.443404 44 H 3.135163 8.478633 5.778287 8.578891 1.081215 45 H 9.135384 2.738636 11.322595 2.164556 9.573061 46 H 7.325177 4.028999 8.748650 2.148144 7.001351 47 H 10.886309 5.076643 13.148504 3.409853 10.947133 48 H 9.441403 5.892843 11.027371 3.411068 8.806561 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451727 2.451551 1.428555 32 H 6.810333 6.134391 8.076453 7.512753 8.386287 33 H 5.731809 4.911136 6.825725 6.150385 7.008247 34 H 7.024749 6.428106 8.244573 7.740974 8.563147 35 H 6.187780 4.660776 7.125643 5.841410 6.979739 36 H 7.661133 6.340314 8.715499 7.574344 8.680331 37 H 6.510391 5.573756 7.606908 6.818018 7.743756 38 H 6.874855 5.163853 7.721995 6.239867 7.448469 39 H 8.704054 6.881572 9.575417 7.946321 9.241482 40 H 11.149977 10.190637 12.375477 11.514707 12.545644 41 H 11.133058 9.363929 12.047887 10.426383 11.729315 42 H 9.279317 8.531159 10.408288 9.744969 10.622547 43 H 2.927580 4.311149 4.259461 5.312245 5.292638 44 H 9.750868 8.196838 10.477795 9.042827 10.155960 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785035 0.000000 33 H 8.323118 3.301015 0.000000 34 H 9.926096 2.578042 1.778474 0.000000 35 H 8.218994 3.061664 4.289500 4.727680 0.000000 36 H 9.955238 2.501202 4.743095 4.520058 1.775665 37 H 9.049616 2.483881 4.905983 4.855765 1.774300 38 H 8.613658 4.033235 2.566670 3.473944 3.486924 39 H 10.381231 4.310307 4.507690 4.621310 3.490955 40 H 13.895291 4.521080 6.125993 4.662538 6.452664 41 H 12.859428 5.808505 6.569962 6.159500 5.525927 42 H 11.905718 4.726884 3.641067 2.544243 6.711914 43 H 6.626664 5.172336 4.590743 5.263001 5.934255 44 H 11.147503 6.857700 4.779904 5.184216 7.047450 45 H 4.583085 6.842667 5.943470 7.047651 6.647628 46 H 4.597652 5.563014 4.412964 5.915861 3.817431 47 H 2.673696 8.957247 7.720633 9.090508 8.141766 48 H 2.673388 8.041576 6.637051 8.267141 6.066349 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983411 4.821882 0.000000 39 H 3.133837 4.672216 2.394668 0.000000 40 H 4.961185 6.180776 6.006827 4.954205 0.000000 41 H 4.505160 6.274349 4.731615 2.501101 4.303187 42 H 6.195779 7.016074 4.496710 5.224877 4.234225 43 H 6.849200 5.674914 6.556656 8.261221 9.376043 44 H 7.091666 8.242643 3.647986 4.460051 6.724184 45 H 7.970152 6.712370 7.409559 9.223220 11.207141 46 H 5.513631 4.974353 4.242921 5.854038 9.416271 47 H 9.700412 8.515544 8.757526 10.637811 13.290364 48 H 7.821833 7.237577 6.324794 7.910422 11.839956 41 42 43 44 45 41 H 0.000000 42 H 5.989778 0.000000 43 H 10.432951 7.587137 0.000000 44 H 5.409285 4.166865 9.274820 0.000000 45 H 11.589689 9.337801 2.281253 10.236696 0.000000 46 H 8.334644 7.935747 4.777579 7.401080 4.298872 47 H 13.105045 11.246565 4.716191 11.429277 2.459455 48 H 10.351869 10.136381 6.332086 8.995996 4.963540 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0628039 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1765967820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1223378511 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2304 1838. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001201 -0.000001831 -0.000001634 2 9 0.000000793 -0.000001175 0.000000893 3 9 -0.000000724 0.000000865 0.000002694 4 8 -0.000000648 0.000000798 0.000000427 5 7 0.000000436 -0.000000769 0.000002174 6 7 0.000000274 -0.000000148 -0.000001387 7 7 -0.000000119 0.000000116 0.000002648 8 7 0.000000301 -0.000000272 0.000003815 9 7 -0.000000780 0.000001250 -0.000003417 10 6 0.000000096 -0.000000100 0.000000752 11 6 0.000000131 0.000000023 -0.000000505 12 6 0.000000489 -0.000000621 0.000001119 13 6 -0.000000184 0.000000349 0.000001000 14 6 -0.000000343 0.000000391 -0.000001335 15 6 0.000000395 -0.000000593 -0.000000874 16 6 0.000000212 -0.000000457 0.000001664 17 6 -0.000000886 0.000001109 0.000001459 18 6 0.000000316 -0.000000784 -0.000001874 19 6 0.000000168 -0.000000168 0.000001920 20 6 -0.000001055 0.000001297 0.000002039 21 6 0.000000796 -0.000000838 0.000003166 22 6 0.000001267 -0.000001506 -0.000001859 23 6 -0.000000431 0.000000786 0.000001997 24 6 0.000000315 -0.000000325 -0.000002175 25 6 -0.000000500 0.000000146 0.000004068 26 6 0.000000741 -0.000000756 -0.000002830 27 6 -0.000000374 0.000000680 -0.000002055 28 6 0.000000267 -0.000000413 -0.000003103 29 6 -0.000000566 0.000000951 -0.000002109 30 6 -0.000000272 0.000000522 -0.000002905 31 6 -0.000000805 0.000000855 -0.000003029 32 1 0.000000538 -0.000000737 -0.000000583 33 1 0.000000535 -0.000000763 0.000000900 34 1 0.000000886 -0.000001412 0.000001087 35 1 -0.000000727 0.000001086 -0.000001311 36 1 -0.000000592 0.000000837 -0.000000901 37 1 -0.000000230 0.000000365 -0.000002074 38 1 -0.000000587 0.000000834 0.000001319 39 1 -0.000001113 0.000001611 0.000001367 40 1 0.000000440 -0.000000685 0.000002007 41 1 -0.000001465 0.000001994 0.000002286 42 1 0.000000958 -0.000001496 0.000003151 43 1 0.000001584 -0.000002078 -0.000002224 44 1 -0.000000540 0.000000654 0.000004248 45 1 0.000001030 -0.000001458 -0.000003004 46 1 -0.000000631 0.000000946 -0.000001424 47 1 0.000000560 -0.000000743 -0.000003595 48 1 -0.000001155 0.000001663 -0.000001993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004248 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000058 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= -4.09D-12 DEPred=-2.73D-11 R= 1.50D-01 Trust test= 1.50D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-6.04866612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46461 0.53539 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 -0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 -0.00000 0.00000 3.23621 R3 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 -0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 -0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 -0.00000 0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 -0.00000 0.00000 2.50222 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 -0.00000 0.00000 2.63691 R25 2.63784 0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65245 0.00000 -0.00000 0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 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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 0.000032 0.000004 NO Predicted change in Energy=-2.605659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632906 2.627160 2 9 0 -3.562645 -1.018313 1.751366 3 9 0 -6.953611 -0.906259 -1.480900 4 8 0 -0.769908 0.275722 -1.203483 5 7 0 -2.138948 1.986191 0.764090 6 7 0 1.556367 -1.068365 0.257616 7 7 0 -1.855390 2.696723 -0.349239 8 7 0 -3.726568 3.486149 0.631564 9 7 0 8.613729 0.927738 -1.745969 10 6 0 -1.497855 -0.216105 -0.101697 11 6 0 -0.873058 -1.582473 0.305143 12 6 0 -1.381973 0.793746 1.068187 13 6 0 -2.971752 -0.418646 -0.466331 14 6 0 -0.802267 -2.536179 -0.888780 15 6 0 0.489350 -1.405868 0.914313 16 6 0 -3.934342 -0.803535 0.467695 17 6 0 -3.417778 -0.208103 -1.772175 18 6 0 2.655959 -0.964145 1.077936 19 6 0 -5.274487 -0.974057 0.158753 20 6 0 -4.752328 -0.368036 -2.134227 21 6 0 -3.261095 2.458880 1.325349 22 6 0 2.411910 -1.233572 2.402324 23 6 0 -5.660336 -0.748621 -1.156080 24 6 0 3.943104 -0.572113 0.491569 25 6 0 -2.836274 3.584668 -0.383297 26 6 0 5.139614 -0.645014 1.221762 27 6 0 3.982985 -0.109319 -0.832961 28 6 0 6.342532 -0.258808 0.652488 29 6 0 5.180519 0.278046 -1.414087 30 6 0 6.367941 0.206260 -0.671336 31 6 0 7.605678 0.603724 -1.263620 32 1 0 -1.531018 -2.008843 1.069242 33 1 0 -0.331484 1.063788 1.198745 34 1 0 -1.765598 0.383490 2.000921 35 1 0 -0.133806 -2.135187 -1.652086 36 1 0 -1.794017 -2.674808 -1.327285 37 1 0 -0.424448 -3.511197 -0.570298 38 1 0 -0.985481 1.225365 -1.277943 39 1 0 -2.686372 0.083334 -2.517771 40 1 0 -5.988713 -1.269669 0.918517 41 1 0 -5.088766 -0.202643 -3.151983 42 1 0 -3.687207 2.036005 2.224052 43 1 0 3.095208 -1.209213 3.239883 44 1 0 -2.900735 4.328106 -1.165711 45 1 0 5.137240 -1.017388 2.241160 46 1 0 3.057541 -0.056014 -1.396272 47 1 0 7.264157 -0.319536 1.222261 48 1 0 5.204184 0.637820 -2.437786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545650 4.266736 6.301764 0.000000 5 N 4.998346 3.468238 6.048738 2.944710 0.000000 6 N 2.562172 5.332736 8.687257 3.058256 4.821015 7 N 5.869797 4.596602 6.344604 2.787337 1.350837 8 N 7.094570 4.644460 5.845474 4.734562 2.188144 9 N 9.345231 12.817276 15.677242 9.421893 11.092375 10 C 3.815783 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395721 3.814246 12 C 3.593740 2.916440 6.358539 2.409037 1.444788 13 C 4.998381 2.372116 4.137913 2.423563 2.826790 14 C 3.952742 4.110228 6.391109 2.829642 4.997052 15 C 1.749184 4.155661 7.834815 2.983041 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233251 3.618393 3.615851 2.751130 3.589286 18 C 2.536736 6.255196 9.944589 4.298687 5.638628 19 C 6.554719 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557673 21 C 5.883996 3.516148 5.730085 4.167395 1.340768 22 C 1.712529 6.013767 10.143942 5.040216 5.810422 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623808 11.078840 5.079814 6.603829 25 C 7.016577 5.125606 6.190770 3.986439 2.087555 26 C 4.702765 8.726348 12.394303 6.453838 7.753075 27 C 4.966844 8.027550 10.984721 4.782838 6.664818 28 C 6.077139 9.994845 13.481765 7.370017 8.774280 29 C 6.285551 9.388480 12.191971 5.954153 7.825395 30 C 6.759512 10.294931 13.392418 7.157995 8.808846 31 C 8.184059 11.681292 14.638994 8.382221 10.048908 32 H 2.797432 2.360922 6.092901 3.311163 4.052530 33 H 3.241586 3.883418 7.410409 2.565923 2.075255 34 H 3.293321 2.292752 6.379813 3.357263 2.058590 35 H 4.400729 4.958611 6.931761 2.533446 5.181144 36 H 4.822405 3.917921 5.456444 3.125660 5.120326 37 H 3.893455 4.631725 7.088362 3.855000 5.911124 38 H 5.145160 4.566463 6.340630 0.976646 2.465612 39 H 6.426971 4.495221 4.501525 2.331781 3.832903 40 H 6.972901 2.577328 2.611570 5.841835 5.044320 41 H 8.347079 5.199730 2.601008 4.762145 5.369176 42 H 5.780779 3.093187 5.749173 4.832931 2.128633 43 H 2.449400 6.824891 11.106590 6.073520 6.613362 44 H 7.958265 6.126309 6.627498 4.578610 3.128740 45 H 4.435313 8.713662 12.651276 6.959317 8.009129 46 H 4.893347 7.393275 10.047550 3.846633 5.986758 47 H 6.780769 10.862222 14.484345 8.413368 9.692506 48 H 7.109453 9.856423 12.292755 6.111006 8.123528 6 7 8 9 10 6 N 0.000000 7 N 5.117054 0.000000 8 N 6.985187 2.255322 0.000000 9 N 7.602970 10.708997 12.825018 0.000000 10 C 3.191195 2.945110 4.383095 10.308062 0.000000 11 C 2.483680 4.438999 5.825805 10.025335 1.556552 12 C 3.571880 2.419616 3.596777 10.385158 1.549792 13 C 4.631424 3.311419 4.125839 11.733439 1.531781 14 C 3.005304 5.365019 6.865233 10.069483 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501104 4.152255 4.297838 12.858915 2.570165 17 C 5.440792 3.592189 4.418236 12.085032 2.544930 18 C 1.375824 5.982562 7.793653 6.859204 4.382382 19 C 6.832219 5.042113 4.744790 14.146637 3.860735 20 C 6.783141 4.579430 4.853506 13.434331 3.840033 21 C 6.065430 2.199277 1.324117 12.360778 3.507281 22 C 2.314956 6.420916 7.943065 7.768021 4.753064 23 C 7.360813 5.196057 4.986823 14.384266 4.326840 24 C 2.448983 6.709305 8.678305 5.391741 5.484774 25 C 6.430924 1.323533 1.353615 11.832951 4.039373 26 C 3.734765 7.909825 9.799186 4.832231 6.781704 27 C 2.828004 6.495728 8.631885 4.832480 5.530439 28 C 4.870184 8.771804 10.742994 3.509818 7.876693 29 C 4.212113 7.515844 9.685701 3.509869 6.824018 30 C 5.063484 8.598216 10.693659 2.592090 7.897698 31 C 6.457879 9.732859 11.845670 1.163535 9.213929 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999297 2.717540 4.209053 9.418423 2.165571 34 H 4.022741 3.298841 3.917529 11.048340 2.202771 35 H 2.764372 5.292316 7.051412 9.268748 2.819080 36 H 4.039509 5.460191 6.747535 11.021561 2.763150 37 H 3.252152 6.374538 7.830155 10.137800 3.497059 38 H 3.752350 1.945283 4.033723 9.615221 1.929745 39 H 5.199040 3.496121 4.751785 11.357860 2.709179 40 H 7.576644 5.867182 5.274224 15.005312 4.724261 41 H 7.518818 5.168793 5.456922 13.820746 4.711589 42 H 6.403050 3.227062 2.154179 12.973140 3.908244 43 H 3.358837 7.255794 8.682534 7.738175 5.766164 44 H 7.142375 2.102567 2.149672 12.020070 4.873403 45 H 4.093862 8.330766 10.071730 5.636194 7.082056 46 H 2.452290 5.728065 7.917271 5.653431 4.738479 47 H 5.836964 9.733116 11.645952 3.491050 8.862077 48 H 4.845909 7.644521 9.863683 3.491083 7.148695 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892028 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827789 4.486794 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403995 5.861182 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851628 5.829163 20 C 4.740688 4.792127 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402057 5.991562 5.401024 22 C 3.912916 4.503719 6.154437 4.781118 2.437232 23 C 5.074300 5.062672 2.795197 5.183401 6.522050 24 C 4.924530 5.527613 6.982575 5.318032 3.578027 25 C 5.570235 3.465695 4.006466 6.469734 6.135879 26 C 6.153962 6.680174 8.288254 6.583073 4.722116 27 C 5.200636 5.763043 6.971260 5.365762 4.115761 28 C 7.344214 7.806962 9.382600 7.655723 5.970263 29 C 6.562246 7.035192 8.236694 6.632461 5.501279 30 C 7.522310 7.964437 9.362820 7.679853 6.298498 31 C 8.895472 9.287158 10.656590 8.982930 7.708695 32 H 1.094783 2.806549 2.638640 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187978 2.617989 34 H 2.745415 1.088793 2.861042 4.219342 3.076899 35 H 2.163962 4.187655 3.522281 1.090995 2.739823 36 H 2.169374 4.235438 2.686739 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733405 38 H 3.225330 2.418228 2.703101 3.786057 3.728874 39 H 3.745913 3.881396 2.131158 3.614597 4.907355 40 H 5.161783 5.049963 3.426966 5.636452 6.479496 41 H 5.623864 5.704642 3.426534 5.379735 7.006989 42 H 4.969409 2.862400 3.711516 6.238387 5.568261 43 H 4.949662 5.364071 7.153252 5.830696 3.498206 44 H 6.419489 4.448443 4.798524 7.183221 6.978369 45 H 6.339650 6.867038 8.569991 6.883386 4.849157 46 H 4.546922 5.148295 6.111355 4.615938 3.708977 47 H 8.285552 8.718870 10.374728 8.627699 6.868257 48 H 7.027534 7.462817 8.476361 6.967866 6.135381 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620442 6.751668 0.000000 19 C 1.385825 2.786133 7.983543 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439794 4.090477 6.840310 4.147257 4.709978 22 C 6.648506 7.243155 1.373373 8.011345 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880881 7.709710 1.467739 9.232351 9.085537 25 C 4.602854 4.080716 7.279528 5.198141 4.728730 26 C 9.106614 9.076537 2.508201 10.473383 10.449397 27 C 8.053428 7.460776 2.478558 9.350511 8.835492 28 C 10.292959 10.057098 3.777476 11.649484 11.440001 29 C 9.369717 8.619471 3.758539 10.646536 9.979853 30 C 10.414130 9.856158 4.267155 11.731510 11.230773 31 C 11.753718 11.065002 5.695683 13.054163 12.426688 32 H 2.755103 3.856965 4.315350 3.989152 4.830249 33 H 4.123338 4.468701 3.612744 5.446804 5.718626 34 H 2.909168 4.161242 4.713617 4.189131 5.156045 35 H 4.550916 3.809533 4.075187 5.572608 4.968503 36 H 3.362232 2.986496 5.339826 4.149040 3.837181 37 H 4.552826 4.616814 4.323547 5.521909 5.572781 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651538 1.083857 3.414797 41 H 3.846535 2.167049 8.857363 3.404489 1.084607 42 H 3.347962 4.591127 7.109869 3.980626 5.090038 43 H 7.567309 8.279006 2.219687 8.921908 9.548427 44 H 5.483621 4.605685 7.994919 5.958342 5.140055 45 H 9.245783 9.484205 2.740927 10.618020 10.833708 46 H 7.274585 6.488004 2.666022 8.525467 7.850859 47 H 11.234322 11.094269 4.655302 12.600675 12.476548 48 H 9.697009 8.688893 4.628180 10.915251 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711890 8.835076 0.000000 24 C 7.860190 2.536349 9.745356 0.000000 25 C 2.089819 7.649742 5.229715 8.000262 0.000000 26 C 8.956383 3.029933 11.059105 1.403614 9.169581 27 C 7.983147 3.768194 9.669889 1.403619 7.768528 28 C 10.003410 4.411562 12.148238 2.425141 10.004781 29 C 9.139003 4.951280 10.892417 2.426003 8.732997 30 C 10.088577 5.212550 12.075853 2.799651 9.808883 31 C 11.323918 6.617403 13.335199 4.228206 10.894739 32 H 4.797843 4.233773 4.857107 5.688929 5.924604 33 H 3.247296 3.775271 6.101368 4.631239 3.889945 34 H 2.645779 4.497509 5.139778 5.981689 4.132600 35 H 6.304800 4.871531 5.719364 4.864119 6.452123 36 H 5.961840 5.803185 4.322954 6.375273 6.415485 37 H 6.876181 4.697763 5.948907 5.370408 7.496878 38 H 3.671118 5.579696 5.075997 5.536520 3.129239 39 H 4.554459 7.206528 3.375028 7.309972 4.103387 40 H 4.637616 8.530736 2.164087 9.965433 5.932721 41 H 5.520017 9.390063 2.146722 9.746110 5.204139 42 H 1.080769 6.922510 4.803402 8.247753 3.149717 43 H 7.584387 1.081201 9.807965 2.945854 8.443412 44 H 3.135163 8.478640 5.778292 8.578862 1.081215 45 H 9.135381 2.738637 11.322594 2.164555 9.573068 46 H 7.325099 4.028996 8.748645 2.148144 7.001267 47 H 10.886282 5.076643 13.148503 3.409853 10.947115 48 H 9.441313 5.892841 11.027366 3.411068 8.806464 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810332 6.134394 8.076453 7.512756 8.386289 33 H 5.731793 4.911075 6.825697 6.150321 7.008199 34 H 7.024732 6.428060 8.244549 7.740925 8.563108 35 H 6.187776 4.660802 7.125645 5.841437 6.979754 36 H 7.661132 6.340335 8.715503 7.574367 8.680345 37 H 6.510397 5.573798 7.606922 6.818064 7.743787 38 H 6.874856 5.163821 7.721989 6.239832 7.448447 39 H 8.704060 6.881571 9.575422 7.946320 9.241484 40 H 11.149969 10.190625 12.375468 11.514695 12.545633 41 H 11.133064 9.363933 12.047894 10.426388 11.729321 42 H 9.279290 8.531096 10.408249 9.744898 10.622488 43 H 2.927580 4.311145 4.259460 5.312240 5.292634 44 H 9.750855 8.196772 10.477768 9.042751 10.155904 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323066 3.301017 0.000000 34 H 9.926053 2.578044 1.778475 0.000000 35 H 8.219011 3.061664 4.289493 4.727678 0.000000 36 H 9.955254 2.501203 4.743093 4.520061 1.775665 37 H 9.049651 2.483879 4.905980 4.855764 1.774301 38 H 8.613632 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310303 4.507691 4.621309 3.490965 40 H 13.895279 4.521078 6.125993 4.662535 6.452678 41 H 12.859434 5.808500 6.569963 6.159498 5.525943 42 H 11.905651 4.726895 3.641063 2.544243 6.711925 43 H 6.626659 5.172336 4.590751 5.262999 5.934250 44 H 11.147436 6.857701 4.779904 5.184215 7.047454 45 H 4.583085 6.842663 5.943472 7.047648 6.647613 46 H 4.597651 5.563018 4.412886 5.915805 3.817473 47 H 2.673696 8.957246 7.720615 9.090491 8.141763 48 H 2.673387 8.041581 6.636975 8.267083 6.066386 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983405 4.821882 0.000000 39 H 3.133832 4.672217 2.394668 0.000000 40 H 4.961201 6.180782 6.006826 4.954205 0.000000 41 H 4.505163 6.274353 4.731615 2.501101 4.303187 42 H 6.195798 7.016085 4.496713 5.224890 4.234245 43 H 6.849198 5.674908 6.556672 8.261230 9.376034 44 H 7.091667 8.242645 3.647985 4.460057 6.724187 45 H 7.970142 6.712358 7.409571 9.223227 11.207134 46 H 5.513661 4.974411 4.242872 5.854034 9.416258 47 H 9.700412 8.515550 8.757526 10.637817 13.290356 48 H 7.821863 7.237635 6.324746 7.910419 11.839942 41 42 43 44 45 41 H 0.000000 42 H 5.989797 0.000000 43 H 10.432956 7.587128 0.000000 44 H 5.409292 4.166864 9.274831 0.000000 45 H 11.589694 9.337793 2.281258 10.236705 0.000000 46 H 8.334647 7.935674 4.777575 7.400995 4.298872 47 H 13.105051 11.246534 4.716191 11.429261 2.459456 48 H 10.351874 10.136296 6.332080 8.995894 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1770043380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1227454509 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3242 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2812 2471. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001265 -0.000001728 -0.000001395 2 9 0.000000847 -0.000001213 0.000001069 3 9 -0.000000667 0.000000883 0.000002685 4 8 -0.000000552 0.000000761 0.000000564 5 7 0.000000249 -0.000000518 0.000002408 6 7 0.000000146 -0.000000178 -0.000001425 7 7 -0.000000121 0.000000205 0.000002640 8 7 0.000000249 -0.000000540 0.000004140 9 7 -0.000000844 0.000001209 -0.000003383 10 6 -0.000000045 0.000000028 0.000000594 11 6 0.000000154 -0.000000237 -0.000000634 12 6 0.000000519 -0.000000741 0.000001199 13 6 -0.000000210 0.000000261 0.000001139 14 6 -0.000000379 0.000000567 -0.000001262 15 6 0.000000457 -0.000000601 -0.000001109 16 6 0.000000214 -0.000000349 0.000001259 17 6 -0.000000797 0.000001114 0.000001516 18 6 0.000000523 -0.000000687 -0.000001868 19 6 0.000000099 -0.000000178 0.000001852 20 6 -0.000000982 0.000001339 0.000002010 21 6 0.000000616 -0.000000920 0.000003149 22 6 0.000001127 -0.000001573 -0.000001875 23 6 -0.000000529 0.000000674 0.000002218 24 6 0.000000278 -0.000000287 -0.000002191 25 6 -0.000000199 0.000000231 0.000003671 26 6 0.000000564 -0.000000759 -0.000002797 27 6 -0.000000393 0.000000566 -0.000001899 28 6 0.000000305 -0.000000387 -0.000003063 29 6 -0.000000684 0.000000965 -0.000002236 30 6 -0.000000330 0.000000491 -0.000002818 31 6 -0.000000497 0.000000932 -0.000003174 32 1 0.000000538 -0.000000734 -0.000000572 33 1 0.000000560 -0.000000803 0.000000882 34 1 0.000000946 -0.000001344 0.000001097 35 1 -0.000000744 0.000001067 -0.000001307 36 1 -0.000000576 0.000000838 -0.000000887 37 1 -0.000000220 0.000000357 -0.000002082 38 1 -0.000000602 0.000000818 0.000001297 39 1 -0.000001174 0.000001614 0.000001341 40 1 0.000000459 -0.000000684 0.000001992 41 1 -0.000001467 0.000002005 0.000002267 42 1 0.000001042 -0.000001500 0.000003053 43 1 0.000001542 -0.000002109 -0.000002218 44 1 -0.000000583 0.000000733 0.000004218 45 1 0.000001071 -0.000001423 -0.000003048 46 1 -0.000000641 0.000000931 -0.000001443 47 1 0.000000598 -0.000000732 -0.000003577 48 1 -0.000001133 0.000001639 -0.000001997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004218 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000017 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= -1.18D-11 DEPred=-2.61D-11 R= 4.54D-01 Trust test= 4.54D-01 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-5.56494244D-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= 1.87190243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 -0.00000 0.00000 0.00000 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-3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00000 -0.00000 0.02243 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.435717D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632884 2.627163 2 9 0 -3.562649 -1.018326 1.751359 3 9 0 -6.953604 -0.906268 -1.480919 4 8 0 -0.769906 0.275740 -1.203470 5 7 0 -2.138963 1.986192 0.764106 6 7 0 1.556371 -1.068361 0.257615 7 7 0 -1.855403 2.696732 -0.349216 8 7 0 -3.726595 3.486137 0.631577 9 7 0 8.613741 0.927696 -1.745986 10 6 0 -1.497856 -0.216096 -0.101691 11 6 0 -0.873054 -1.582465 0.305144 12 6 0 -1.381983 0.793748 1.068199 13 6 0 -2.971750 -0.418642 -0.466331 14 6 0 -0.802261 -2.536165 -0.888784 15 6 0 0.489353 -1.405857 0.914313 16 6 0 -3.934342 -0.803541 0.467688 17 6 0 -3.417773 -0.208093 -1.772176 18 6 0 2.655963 -0.964136 1.077936 19 6 0 -5.274485 -0.974068 0.158741 20 6 0 -4.752321 -0.368029 -2.134234 21 6 0 -3.261118 2.458867 1.325360 22 6 0 2.411911 -1.233553 2.402325 23 6 0 -5.660331 -0.748626 -1.156092 24 6 0 3.943109 -0.572113 0.491566 25 6 0 -2.836294 3.584669 -0.383277 26 6 0 5.139616 -0.644993 1.221767 27 6 0 3.982995 -0.109349 -0.832974 28 6 0 6.342536 -0.258797 0.652489 29 6 0 5.180530 0.278006 -1.414103 30 6 0 6.367950 0.206240 -0.671345 31 6 0 7.605688 0.603692 -1.263634 32 1 0 -1.531013 -2.008840 1.069240 33 1 0 -0.331496 1.063795 1.198762 34 1 0 -1.765609 0.383486 2.000930 35 1 0 -0.133803 -2.135166 -1.652089 36 1 0 -1.794011 -2.674797 -1.327288 37 1 0 -0.424436 -3.511183 -0.570307 38 1 0 -0.985484 1.225382 -1.277927 39 1 0 -2.686366 0.083353 -2.517768 40 1 0 -5.988713 -1.269688 0.918500 41 1 0 -5.088756 -0.202631 -3.151990 42 1 0 -3.687233 2.035983 2.224057 43 1 0 3.095208 -1.209191 3.239885 44 1 0 -2.900755 4.328112 -1.165686 45 1 0 5.137239 -1.017342 2.241174 46 1 0 3.057553 -0.056059 -1.396290 47 1 0 7.264157 -0.319509 1.222268 48 1 0 5.204200 0.637756 -2.437811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454875 0.000000 3 F 8.771110 4.686017 0.000000 4 O 4.545640 4.266736 6.301765 0.000000 5 N 4.998334 3.468238 6.048737 2.944710 0.000000 6 N 2.562172 5.332742 8.687258 3.058258 4.821029 7 N 5.869784 4.596603 6.344605 2.787338 1.350837 8 N 7.094560 4.644457 5.845464 4.734560 2.188144 9 N 9.345233 12.817290 15.677243 9.421901 11.092413 10 C 3.815777 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373409 2.395721 3.814247 12 C 3.593729 2.916440 6.358539 2.409036 1.444788 13 C 4.998378 2.372116 4.137913 2.423563 2.826789 14 C 3.952748 4.110223 6.391104 2.829643 4.997052 15 C 1.749184 4.155664 7.834815 2.983037 4.293787 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233248 3.618393 3.615851 2.751131 3.589285 18 C 2.536737 6.255203 9.944589 4.298684 5.638638 19 C 6.554720 2.338541 2.347876 4.869175 4.354435 20 C 7.394371 4.115342 2.358425 4.140095 4.557671 21 C 5.883987 3.516144 5.730077 4.167393 1.340768 22 C 1.712529 6.013772 10.143943 5.040207 5.810420 23 C 7.505945 3.595314 1.342728 4.996781 4.854525 24 C 3.975737 7.623817 11.078841 5.079815 6.603848 25 C 7.016564 5.125605 6.190766 3.986438 2.087555 26 C 4.702765 8.726355 12.394303 6.453834 7.753084 27 C 4.966845 8.027563 10.984722 4.782848 6.664858 28 C 6.077140 9.994853 13.481765 7.370017 8.774295 29 C 6.285552 9.388494 12.191972 5.954164 7.825438 30 C 6.759513 10.294943 13.392419 7.158001 8.808877 31 C 8.184060 11.681305 14.638995 8.382229 10.048944 32 H 2.797434 2.360921 6.092903 3.311163 4.052529 33 H 3.241571 3.883419 7.410409 2.565922 2.075255 34 H 3.293313 2.292753 6.379815 3.357263 2.058590 35 H 4.400735 4.958607 6.931751 2.533447 5.181144 36 H 4.822410 3.917913 5.456436 3.125665 5.120325 37 H 3.893465 4.631722 7.088359 3.855000 5.911124 38 H 5.145148 4.566463 6.340631 0.976646 2.465612 39 H 6.426966 4.495221 4.501525 2.331782 3.832902 40 H 6.972904 2.577328 2.611570 5.841836 5.044320 41 H 8.347077 5.199730 2.601008 4.762146 5.369174 42 H 5.780772 3.093181 5.749162 4.832928 2.128632 43 H 2.449399 6.824896 11.106592 6.073511 6.613358 44 H 7.958252 6.126309 6.627495 4.578610 3.128740 45 H 4.435313 8.713666 12.651276 6.959310 8.009124 46 H 4.893348 7.393290 10.047552 3.846650 5.986810 47 H 6.780769 10.862229 14.484345 8.413365 9.692515 48 H 7.109454 9.856439 12.292756 6.111023 8.123583 6 7 8 9 10 6 N 0.000000 7 N 5.117066 0.000000 8 N 6.985200 2.255322 0.000000 9 N 7.602969 10.709035 12.825066 0.000000 10 C 3.191200 2.945111 4.383091 10.308073 0.000000 11 C 2.483680 4.439000 5.825802 10.025335 1.556552 12 C 3.571893 2.419616 3.596776 10.385186 1.549792 13 C 4.631427 3.311420 4.125833 11.733446 1.531780 14 C 3.005299 5.365021 6.865227 10.069470 2.546780 15 C 1.297568 4.891383 6.464191 8.861623 2.529188 16 C 5.501108 4.152257 4.297832 12.858924 2.570165 17 C 5.440792 3.592189 4.418228 12.085034 2.544930 18 C 1.375824 5.982569 7.793664 6.859205 4.382384 19 C 6.832222 5.042114 4.744783 14.146644 3.860734 20 C 6.783140 4.579430 4.853496 13.434331 3.840033 21 C 6.065444 2.199277 1.324117 12.360823 3.507277 22 C 2.314956 6.420911 7.943065 7.768023 4.753062 23 C 7.360814 5.196058 4.986814 14.384268 4.326840 24 C 2.448983 6.709322 8.678327 5.391741 5.484779 25 C 6.430935 1.323533 1.353615 11.832996 4.039372 26 C 3.734766 7.909829 9.799197 4.832231 6.781706 27 C 2.828002 6.495768 8.631930 4.832480 5.530452 28 C 4.870184 8.771816 10.743015 3.509818 7.876697 29 C 4.212111 7.515888 9.685752 3.509869 6.824032 30 C 5.063484 8.598247 10.693698 2.592090 7.897707 31 C 6.457879 9.732894 11.845715 1.163535 9.213940 32 H 3.327938 4.925409 5.933540 10.929995 2.141520 33 H 2.999314 2.717538 4.209055 9.418457 2.165571 34 H 4.022754 3.298842 3.917529 11.048369 2.202772 35 H 2.764368 5.292317 7.051406 9.268737 2.819079 36 H 4.039506 5.460193 6.747528 11.021550 2.763151 37 H 3.252142 6.374539 7.830151 10.137777 3.497059 38 H 3.752355 1.945285 4.033721 9.615239 1.929745 39 H 5.199039 3.496121 4.751777 11.357860 2.709179 40 H 7.576647 5.867184 5.274218 15.005321 4.724260 41 H 7.518817 5.168793 5.456911 13.820743 4.711589 42 H 6.403064 3.227062 2.154179 12.973185 3.908239 43 H 3.358837 7.255786 8.682533 7.738178 5.766161 44 H 7.142386 2.102567 2.149672 12.020117 4.873402 45 H 4.093864 8.330756 10.071726 5.636194 7.082054 46 H 2.452286 5.728120 7.917327 5.653431 4.738497 47 H 5.836965 9.733121 11.645965 3.491050 8.862079 48 H 4.845907 7.644580 9.863748 3.491083 7.148712 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060891 0.000000 15 C 1.502808 2.892031 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827784 4.486796 17 C 3.560863 3.635362 1.395886 3.611261 4.890552 18 C 3.665174 4.404005 5.861184 4.277683 2.217225 19 C 4.445691 4.370796 2.449857 4.851623 5.829164 20 C 4.740688 4.792127 2.440265 4.674925 6.151900 21 C 4.803754 2.523866 3.402051 5.991557 5.401026 22 C 3.912916 4.503718 6.154436 4.781120 2.437232 23 C 5.074299 5.062672 2.795197 5.183396 6.522050 24 C 4.924530 5.527630 6.982579 5.318027 3.578027 25 C 5.570234 3.465695 4.006464 6.469732 6.135880 26 C 6.153963 6.680181 8.288255 6.583074 4.722117 27 C 5.200634 5.763076 6.971268 5.365746 4.115760 28 C 7.344215 7.806975 9.382603 7.655720 5.970264 29 C 6.562244 7.035226 8.236703 6.632444 5.501279 30 C 7.522309 7.964462 9.362826 7.679843 6.298498 31 C 8.895472 9.287185 10.656597 8.982918 7.708695 32 H 1.094783 2.806548 2.638642 2.154765 2.114112 33 H 2.845089 1.092472 3.455590 4.187980 2.617992 34 H 2.745416 1.088793 2.861043 4.219342 3.076904 35 H 2.163962 4.187656 3.522275 1.090995 2.739824 36 H 2.169373 4.235437 2.686736 1.093193 3.442199 37 H 2.165092 4.704682 4.007921 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786058 3.728871 39 H 3.745914 3.881396 2.131158 3.614597 4.907353 40 H 5.161782 5.049964 3.426966 5.636445 6.479498 41 H 5.623864 5.704642 3.426534 5.379732 7.006987 42 H 4.969406 2.862400 3.711508 6.238380 5.568264 43 H 4.949662 5.364068 7.153251 5.830698 3.498206 44 H 6.419488 4.448443 4.798522 7.183220 6.978369 45 H 6.339653 6.867035 8.569990 6.883394 4.849159 46 H 4.546919 5.148337 6.111366 4.615913 3.708975 47 H 8.285553 8.718878 10.374729 8.627700 6.868258 48 H 7.027532 7.462858 8.476371 6.967843 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620446 6.751667 0.000000 19 C 1.385825 2.786133 7.983547 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439788 4.090470 6.840322 4.147251 4.709970 22 C 6.648508 7.243152 1.373373 8.011348 8.523833 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880886 7.709710 1.467739 9.232355 9.085537 25 C 4.602852 4.080711 7.279536 5.198139 4.728725 26 C 9.106618 9.076535 2.508201 10.473386 10.449395 27 C 8.053437 7.460779 2.478558 9.350517 8.835493 28 C 10.292964 10.057097 3.777477 11.649488 11.440000 29 C 9.369727 8.619474 3.758539 10.646543 9.979854 30 C 10.414138 9.856159 4.267155 11.731516 11.230772 31 C 11.753726 11.065004 5.695684 13.054169 12.426688 32 H 2.755104 3.856968 4.315350 3.989154 4.830252 33 H 4.123338 4.468700 3.612756 5.446804 5.718626 34 H 2.909170 4.161243 4.713629 4.189132 5.156046 35 H 4.550909 3.809526 4.075186 5.572599 4.968495 36 H 3.362224 2.986496 5.339824 4.149031 3.837178 37 H 4.552823 4.616813 4.323541 5.521905 5.572779 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524323 3.870426 2.149189 40 H 2.154289 3.869942 8.651543 1.083857 3.414797 41 H 3.846535 2.167049 8.857360 3.404489 1.084607 42 H 3.347954 4.591118 7.109883 3.980616 5.090028 43 H 7.567312 8.279003 2.219688 8.921911 9.548425 44 H 5.483620 4.605681 7.994926 5.958340 5.140051 45 H 9.245785 9.484202 2.740928 10.618022 10.833706 46 H 7.274596 6.488009 2.666022 8.525475 7.850861 47 H 11.234326 11.094267 4.655302 12.600678 12.476546 48 H 9.697021 8.688898 4.628180 10.915260 10.011796 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711883 8.835077 0.000000 24 C 7.860213 2.536350 9.745358 0.000000 25 C 2.089820 7.649739 5.229711 8.000281 0.000000 26 C 8.956395 3.029933 11.059105 1.403614 9.169588 27 C 7.983190 3.768196 9.669892 1.403619 7.768571 28 C 10.003430 4.411563 12.148239 2.425141 10.004796 29 C 9.139050 4.951281 10.892420 2.426003 8.733046 30 C 10.088613 5.212552 12.075855 2.799651 9.808918 31 C 11.323959 6.617405 13.335201 4.228206 10.894780 32 H 4.797840 4.233773 4.857109 5.688928 5.924602 33 H 3.247298 3.775269 6.101368 4.631260 3.889945 34 H 2.645779 4.497511 5.139779 5.981706 4.132600 35 H 6.304795 4.871534 5.719355 4.864114 6.452120 36 H 5.961832 5.803187 4.322947 6.375269 6.415483 37 H 6.876177 4.697766 5.948904 5.370396 7.496876 38 H 3.671117 5.579687 5.075997 5.536526 3.129238 39 H 4.554452 7.206524 3.375028 7.309970 4.103382 40 H 4.637610 8.530740 2.164087 9.965439 5.932719 41 H 5.520008 9.390060 2.146722 9.746107 5.204134 42 H 1.080769 6.922515 4.803391 8.247776 3.149717 43 H 7.584388 1.081201 9.807967 2.945855 8.443407 44 H 3.135163 8.478635 5.778289 8.578879 1.081215 45 H 9.135379 2.738636 11.322594 2.164555 9.573059 46 H 7.325152 4.028998 8.748649 2.148144 7.001324 47 H 10.886296 5.076643 13.148503 3.409853 10.947123 48 H 9.441372 5.892843 11.027370 3.411068 8.806529 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810333 6.134392 8.076453 7.512754 8.386288 33 H 5.731801 4.911115 6.825713 6.150363 7.008229 34 H 7.024741 6.428090 8.244563 7.740957 8.563133 35 H 6.187779 4.660784 7.125644 5.841419 6.979744 36 H 7.661133 6.340321 8.715501 7.574352 8.680336 37 H 6.510395 5.573770 7.606914 6.818034 7.743768 38 H 6.874854 5.163843 7.721992 6.239855 7.448461 39 H 8.704056 6.881572 9.575419 7.946321 9.241483 40 H 11.149974 10.190633 12.375474 11.514703 12.545640 41 H 11.133060 9.363931 12.047890 10.426385 11.729317 42 H 9.279304 8.531137 10.408271 9.744944 10.622524 43 H 2.927579 4.311148 4.259460 5.312243 5.292637 44 H 9.750860 8.196815 10.477783 9.042801 10.155939 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323099 3.301015 0.000000 34 H 9.926080 2.578043 1.778475 0.000000 35 H 8.219000 3.061664 4.289497 4.727679 0.000000 36 H 9.955244 2.501202 4.743094 4.520059 1.775665 37 H 9.049629 2.483880 4.905982 4.855764 1.774301 38 H 8.613648 4.033235 2.566671 3.473944 3.486924 39 H 10.381232 4.310306 4.507690 4.621309 3.490960 40 H 13.895287 4.521079 6.125993 4.662537 6.452670 41 H 12.859431 5.808503 6.569963 6.159499 5.525935 42 H 11.905693 4.726889 3.641065 2.544243 6.711919 43 H 6.626662 5.172336 4.590746 5.263000 5.934253 44 H 11.147478 6.857700 4.779904 5.184215 7.047452 45 H 4.583085 6.842666 5.943468 7.047648 6.647624 46 H 4.597652 5.563015 4.412939 5.915843 3.817443 47 H 2.673696 8.957247 7.720624 9.090500 8.141766 48 H 2.673387 8.041578 6.637025 8.267122 6.066361 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983409 4.821882 0.000000 39 H 3.133836 4.672218 2.394668 0.000000 40 H 4.961191 6.180778 6.006827 4.954205 0.000000 41 H 4.505162 6.274351 4.731615 2.501101 4.303187 42 H 6.195788 7.016079 4.496711 5.224883 4.234235 43 H 6.849199 5.674912 6.556662 8.261225 9.376039 44 H 7.091666 8.242644 3.647985 4.460052 6.724186 45 H 7.970150 6.712368 7.409562 9.223223 11.207138 46 H 5.513640 4.974372 4.242906 5.854037 9.416267 47 H 9.700414 8.515549 8.757525 10.637813 13.290360 48 H 7.821842 7.237597 6.324778 7.910422 11.839952 41 42 43 44 45 41 H 0.000000 42 H 5.989786 0.000000 43 H 10.432953 7.587132 0.000000 44 H 5.409287 4.166865 9.274824 0.000000 45 H 11.589691 9.337794 2.281254 10.236695 0.000000 46 H 8.334646 7.935723 4.777578 7.401053 4.298872 47 H 13.105047 11.246550 4.716190 11.429268 2.459456 48 H 10.351872 10.136352 6.332085 8.995962 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1767063640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1224474559 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3359 1629. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2770 1529. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001210 -0.000001774 -0.000001512 2 9 0.000000816 -0.000001192 0.000000982 3 9 -0.000000677 0.000000879 0.000002699 4 8 -0.000000616 0.000000757 0.000000479 5 7 0.000000445 -0.000000635 0.000002211 6 7 0.000000200 -0.000000151 -0.000001367 7 7 -0.000000215 0.000000183 0.000002647 8 7 0.000000264 -0.000000329 0.000003925 9 7 -0.000000854 0.000001222 -0.000003380 10 6 0.000000066 -0.000000023 0.000000691 11 6 0.000000177 -0.000000116 -0.000000562 12 6 0.000000505 -0.000000687 0.000001180 13 6 -0.000000146 0.000000308 0.000001050 14 6 -0.000000360 0.000000492 -0.000001296 15 6 0.000000435 -0.000000608 -0.000001016 16 6 0.000000212 -0.000000416 0.000001548 17 6 -0.000000889 0.000001114 0.000001419 18 6 0.000000443 -0.000000730 -0.000001882 19 6 0.000000088 -0.000000171 0.000001864 20 6 -0.000001015 0.000001314 0.000002042 21 6 0.000000659 -0.000000895 0.000003199 22 6 0.000001217 -0.000001542 -0.000001901 23 6 -0.000000482 0.000000737 0.000002073 24 6 0.000000277 -0.000000307 -0.000002179 25 6 -0.000000275 0.000000129 0.000003887 26 6 0.000000599 -0.000000769 -0.000002827 27 6 -0.000000403 0.000000602 -0.000001922 28 6 0.000000282 -0.000000445 -0.000002966 29 6 -0.000000745 0.000000971 -0.000002234 30 6 -0.000000382 0.000000488 -0.000002813 31 6 -0.000000416 0.000000960 -0.000003213 32 1 0.000000531 -0.000000737 -0.000000575 33 1 0.000000541 -0.000000789 0.000000891 34 1 0.000000912 -0.000001377 0.000001094 35 1 -0.000000737 0.000001077 -0.000001307 36 1 -0.000000593 0.000000837 -0.000000898 37 1 -0.000000225 0.000000358 -0.000002077 38 1 -0.000000595 0.000000835 0.000001309 39 1 -0.000001134 0.000001607 0.000001356 40 1 0.000000450 -0.000000682 0.000002009 41 1 -0.000001459 0.000001995 0.000002287 42 1 0.000000982 -0.000001515 0.000003149 43 1 0.000001560 -0.000002098 -0.000002223 44 1 -0.000000571 0.000000691 0.000004236 45 1 0.000001063 -0.000001452 -0.000003042 46 1 -0.000000625 0.000000952 -0.000001434 47 1 0.000000608 -0.000000744 -0.000003594 48 1 -0.000001128 0.000001675 -0.000002008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004236 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000039 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= 2.55D-11 DEPred=-3.44D-12 R=-7.41D+00 Trust test=-7.41D+00 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-3.31619980D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 -0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 -0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 -0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00001 -0.00001 3.12621 D5 -2.85312 -0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 -0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 0.00000 0.00000 0.00001 0.00001 3.00617 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01164 0.00000 0.00000 0.00001 0.00001 -1.01163 D11 1.06832 0.00000 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0.00784 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.211131D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632940 2.627156 2 9 0 -3.562639 -1.018296 1.751376 3 9 0 -6.953623 -0.906246 -1.480873 4 8 0 -0.769911 0.275695 -1.203502 5 7 0 -2.138927 1.986191 0.764065 6 7 0 1.556361 -1.068372 0.257616 7 7 0 -1.855372 2.696709 -0.349272 8 7 0 -3.726529 3.486168 0.631544 9 7 0 8.613712 0.927798 -1.745945 10 6 0 -1.497853 -0.216117 -0.101706 11 6 0 -0.873063 -1.582485 0.305143 12 6 0 -1.381959 0.793743 1.068168 13 6 0 -2.971754 -0.418652 -0.466330 14 6 0 -0.802276 -2.536200 -0.888774 15 6 0 0.489346 -1.405883 0.914312 16 6 0 -3.934341 -0.803526 0.467705 17 6 0 -3.417786 -0.208119 -1.772174 18 6 0 2.655954 -0.964158 1.077936 19 6 0 -5.274489 -0.974040 0.158772 20 6 0 -4.752339 -0.368045 -2.134217 21 6 0 -3.261060 2.458899 1.325334 22 6 0 2.411908 -1.233600 2.402321 23 6 0 -5.660344 -0.748614 -1.156061 24 6 0 3.943097 -0.572114 0.491572 25 6 0 -2.836245 3.584666 -0.383328 26 6 0 5.139612 -0.645048 1.221755 27 6 0 3.982970 -0.109273 -0.832941 28 6 0 6.342527 -0.258826 0.652486 29 6 0 5.180501 0.278108 -1.414061 30 6 0 6.367929 0.206290 -0.671321 31 6 0 7.605663 0.603770 -1.263600 32 1 0 -1.531025 -2.008847 1.069244 33 1 0 -0.331467 1.063778 1.198720 34 1 0 -1.765582 0.383497 2.000907 35 1 0 -0.133810 -2.135218 -1.652080 36 1 0 -1.794026 -2.674825 -1.327280 37 1 0 -0.424464 -3.511219 -0.570284 38 1 0 -0.985478 1.225340 -1.277968 39 1 0 -2.686381 0.083307 -2.517776 40 1 0 -5.988713 -1.269640 0.918542 41 1 0 -5.088782 -0.202659 -3.151973 42 1 0 -3.687168 2.036038 2.224045 43 1 0 3.095208 -1.209246 3.239879 44 1 0 -2.900706 4.328097 -1.165748 45 1 0 5.137243 -1.017461 2.241138 46 1 0 3.057522 -0.055943 -1.396244 47 1 0 7.264156 -0.319580 1.222249 48 1 0 5.204162 0.637919 -2.437749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454871 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545666 4.266737 6.301763 0.000000 5 N 4.998365 3.468239 6.048739 2.944710 0.000000 6 N 2.562171 5.332728 8.687258 3.058254 4.820995 7 N 5.869818 4.596601 6.344601 2.787336 1.350837 8 N 7.094587 4.644467 5.845488 4.734566 2.188144 9 N 9.345230 12.817257 15.677241 9.421882 11.092321 10 C 3.815794 2.888035 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373411 2.395722 3.814246 12 C 3.593757 2.916440 6.358539 2.409037 1.444788 13 C 4.998385 2.372116 4.137913 2.423562 2.826791 14 C 3.952733 4.110235 6.391118 2.829639 4.997053 15 C 1.749183 4.155657 7.834815 2.983047 4.293781 16 C 5.235003 1.353550 3.594936 3.737816 3.330745 17 C 6.233255 3.618393 3.615851 2.751129 3.589288 18 C 2.536736 6.255186 9.944588 4.298691 5.638613 19 C 6.554716 2.338541 2.347876 4.869174 4.354435 20 C 7.394375 4.115342 2.358425 4.140093 4.557674 21 C 5.884012 3.516155 5.730097 4.167399 1.340768 22 C 1.712529 6.013760 10.143940 5.040229 5.810425 23 C 7.505943 3.595314 1.342728 4.996779 4.854527 24 C 3.975737 7.623796 11.078839 5.079813 6.603801 25 C 7.016596 5.125608 6.190775 3.986441 2.087555 26 C 4.702764 8.726339 12.394303 6.453843 7.753065 27 C 4.966843 8.027530 10.984719 4.782823 6.664760 28 C 6.077139 9.994833 13.481765 7.370019 8.774259 29 C 6.285550 9.388459 12.191970 5.954137 7.825331 30 C 6.759510 10.294914 13.392417 7.157988 8.808801 31 C 8.184058 11.681274 14.638994 8.382212 10.048858 32 H 2.797430 2.360922 6.092897 3.311163 4.052531 33 H 3.241609 3.883418 7.410409 2.565926 2.075255 34 H 3.293335 2.292750 6.379811 3.357263 2.058590 35 H 4.400720 4.958619 6.931776 2.533446 5.181145 36 H 4.822399 3.917934 5.456455 3.125652 5.120327 37 H 3.893439 4.631729 7.088368 3.854999 5.911124 38 H 5.145179 4.566463 6.340629 0.976647 2.465611 39 H 6.426977 4.495221 4.501526 2.331778 3.832904 40 H 6.972897 2.577328 2.611570 5.841835 5.044319 41 H 8.347082 5.199730 2.601008 4.762143 5.369177 42 H 5.780791 3.093199 5.749190 4.832937 2.128633 43 H 2.449401 6.824884 11.106588 6.073535 6.613368 44 H 7.958286 6.126311 6.627502 4.578611 3.128740 45 H 4.435312 8.713657 12.651275 6.959329 8.009139 46 H 4.893346 7.393252 10.047547 3.846606 5.986679 47 H 6.780769 10.862213 14.484346 8.413373 9.692495 48 H 7.109452 9.856399 12.292753 6.110983 8.123447 6 7 8 9 10 6 N 0.000000 7 N 5.117037 0.000000 8 N 6.985168 2.255322 0.000000 9 N 7.602971 10.708943 12.824947 0.000000 10 C 3.191187 2.945109 4.383100 10.308046 0.000000 11 C 2.483681 4.438997 5.825809 10.025337 1.556551 12 C 3.571860 2.419616 3.596777 10.385116 1.549792 13 C 4.631420 3.311418 4.125849 11.733429 1.531781 14 C 3.005312 5.365017 6.865241 10.069502 2.546780 15 C 1.297569 4.891381 6.464188 8.861623 2.529189 16 C 5.501099 4.152253 4.297848 12.858902 2.570166 17 C 5.440792 3.592187 4.418250 12.085030 2.544930 18 C 1.375824 5.982552 7.793636 6.859204 4.382378 19 C 6.832216 5.042110 4.744802 14.146627 3.860735 20 C 6.783142 4.579428 4.853522 13.434332 3.840034 21 C 6.065410 2.199277 1.324118 12.360714 3.507286 22 C 2.314956 6.420925 7.943065 7.768019 4.753069 23 C 7.360812 5.196054 4.986838 14.384263 4.326840 24 C 2.448983 6.709282 8.678272 5.391740 5.484766 25 C 6.430906 1.323533 1.353615 11.832886 4.039376 26 C 3.734763 7.909820 9.799171 4.832231 6.781701 27 C 2.828006 6.495668 8.631819 4.832480 5.530420 28 C 4.870183 8.771787 10.742966 3.509818 7.876687 29 C 4.212115 7.515778 9.685626 3.509869 6.823999 30 C 5.063485 8.598173 10.693603 2.592090 7.897684 31 C 6.457880 9.732808 11.845605 1.163535 9.213915 32 H 3.327940 4.925408 5.933549 10.929998 2.141519 33 H 2.999271 2.717542 4.209051 9.418374 2.165571 34 H 4.022722 3.298841 3.917529 11.048299 2.202770 35 H 2.764377 5.292315 7.051421 9.268766 2.819081 36 H 4.039515 5.460186 6.747547 11.021578 2.763149 37 H 3.252167 6.374536 7.830162 10.137834 3.497059 38 H 3.752342 1.945281 4.033725 9.615195 1.929745 39 H 5.199041 3.496120 4.751798 11.357860 2.709178 40 H 7.576640 5.867179 5.274235 15.005301 4.724261 41 H 7.518821 5.168791 5.456938 13.820752 4.711589 42 H 6.403030 3.227062 2.154179 12.973075 3.908251 43 H 3.358837 7.255807 8.682536 7.738171 5.766170 44 H 7.142359 2.102566 2.149672 12.020004 4.873404 45 H 4.093857 8.330783 10.071739 5.636196 7.082060 46 H 2.452295 5.727981 7.917186 5.653431 4.738452 47 H 5.836963 9.733111 11.645935 3.491050 8.862075 48 H 4.845913 7.644433 9.863585 3.491082 7.148670 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905659 3.060898 0.000000 15 C 1.502808 2.892024 3.854868 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827797 4.486792 17 C 3.560863 3.635363 1.395886 3.611267 4.890555 18 C 3.665173 4.403981 5.861180 4.277689 2.217225 19 C 4.445693 4.370795 2.449857 4.851637 5.829161 20 C 4.740688 4.792128 2.440265 4.674935 6.151902 21 C 4.803760 2.523867 3.402067 5.991570 5.401021 22 C 3.912916 4.503722 6.154439 4.781115 2.437232 23 C 5.074300 5.062672 2.795197 5.183409 6.522050 24 C 4.924530 5.527590 6.982570 5.318041 3.578027 25 C 5.570236 3.465695 4.006471 6.469738 6.135878 26 C 6.153960 6.680164 8.288253 6.583071 4.722115 27 C 5.200639 5.762996 6.971248 5.365788 4.115763 28 C 7.344213 7.806944 9.382597 7.655726 5.970262 29 C 6.562249 7.035142 8.236682 6.632487 5.501281 30 C 7.522311 7.964401 9.362812 7.679869 6.298498 31 C 8.895474 9.287119 10.656581 8.982948 7.708695 32 H 1.094783 2.806551 2.638637 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187975 2.617985 34 H 2.745413 1.088793 2.861040 4.219342 3.076893 35 H 2.163962 4.187653 3.522289 1.090995 2.739822 36 H 2.169374 4.235438 2.686744 1.093193 3.442199 37 H 2.165093 4.704680 4.007924 1.093087 2.733407 38 H 3.225330 2.418228 2.703101 3.786056 3.728878 39 H 3.745912 3.881396 2.131157 3.614597 4.907357 40 H 5.161784 5.049963 3.426966 5.636461 6.479493 41 H 5.623865 5.704642 3.426534 5.379741 7.006991 42 H 4.969415 2.862401 3.711529 6.238398 5.568258 43 H 4.949662 5.364076 7.153254 5.830692 3.498206 44 H 6.419489 4.448443 4.798528 7.183224 6.978369 45 H 6.339645 6.867045 8.569993 6.883372 4.849153 46 H 4.546927 5.148231 6.111339 4.615977 3.708981 47 H 8.285550 8.718860 10.374727 8.627697 6.868256 48 H 7.027539 7.462755 8.476345 6.967902 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620437 6.751670 0.000000 19 C 1.385825 2.786133 7.983539 0.000000 20 C 2.762021 1.392007 8.096671 2.428512 0.000000 21 C 3.439804 4.090489 6.840291 4.147268 4.709991 22 C 6.648503 7.243159 1.373373 8.011341 8.523837 23 C 2.370384 2.387634 8.613827 1.388700 1.387839 24 C 7.880873 7.709711 1.467739 9.232345 9.085539 25 C 4.602858 4.080723 7.279516 5.198145 4.728737 26 C 9.106609 9.076540 2.508201 10.473379 10.449400 27 C 8.053415 7.460772 2.478558 9.350501 8.835491 28 C 10.292953 10.057100 3.777476 11.649479 11.440004 29 C 9.369703 8.619467 3.758539 10.646526 9.979852 30 C 10.414119 9.856157 4.267154 11.731502 11.230774 31 C 11.753706 11.065000 5.695683 13.054154 12.426689 32 H 2.755101 3.856961 4.315350 3.989149 4.830244 33 H 4.123337 4.468702 3.612727 5.446803 5.718627 34 H 2.909166 4.161241 4.713601 4.189128 5.156043 35 H 4.550926 3.809545 4.075188 5.572621 4.968517 36 H 3.362244 2.986497 5.339828 4.149053 3.837186 37 H 4.552830 4.616816 4.323555 5.521914 5.572785 38 H 3.982394 2.866211 4.858416 5.029623 4.178669 39 H 3.355141 1.084345 6.524329 3.870426 2.149190 40 H 2.154289 3.869942 8.651532 1.083857 3.414797 41 H 3.846536 2.167049 8.857366 3.404489 1.084607 42 H 3.347977 4.591141 7.109849 3.980643 5.090055 43 H 7.567306 8.279011 2.219687 8.921904 9.548430 44 H 5.483623 4.605690 7.994908 5.958344 5.140061 45 H 9.245781 9.484209 2.740926 10.618017 10.833711 46 H 7.274568 6.487997 2.666023 8.525456 7.850856 47 H 11.234317 11.094272 4.655301 12.600671 12.476552 48 H 9.696992 8.688887 4.628180 10.915240 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853979 0.000000 23 C 4.711903 8.835076 0.000000 24 C 7.860158 2.536349 9.745355 0.000000 25 C 2.089819 7.649748 5.229720 8.000234 0.000000 26 C 8.956367 3.029934 11.059104 1.403614 9.169573 27 C 7.983084 3.768192 9.669885 1.403619 7.768464 28 C 10.003382 4.411562 12.148237 2.425141 10.004759 29 C 9.138933 4.951277 10.892413 2.426002 8.732924 30 C 10.088524 5.212548 12.075851 2.799651 9.808832 31 C 11.323858 6.617401 13.335196 4.228206 10.894680 32 H 4.797849 4.233772 4.857103 5.688929 5.924606 33 H 3.247293 3.775276 6.101368 4.631209 3.889945 34 H 2.645779 4.497507 5.139775 5.981664 4.132599 35 H 6.304807 4.871526 5.719378 4.864125 6.452128 36 H 5.961851 5.803183 4.322964 6.375280 6.415488 37 H 6.876187 4.697759 5.948912 5.370425 7.496881 38 H 3.671120 5.579708 5.075996 5.536512 3.129240 39 H 4.554469 7.206536 3.375028 7.309975 4.103394 40 H 4.637626 8.530729 2.164087 9.965425 5.932724 41 H 5.520030 9.390068 2.146722 9.746115 5.204147 42 H 1.080769 6.922503 4.803419 8.247719 3.149716 43 H 7.584386 1.081201 9.807965 2.945852 8.443421 44 H 3.135163 8.478648 5.778295 8.578836 1.081215 45 H 9.135385 2.738639 11.322594 2.164555 9.573082 46 H 7.325019 4.028994 8.748639 2.148145 7.001181 47 H 10.886264 5.076644 13.148503 3.409853 10.947105 48 H 9.441225 5.892838 11.027361 3.411068 8.806367 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430889 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810330 6.134397 8.076452 7.512759 8.386290 33 H 5.731781 4.911014 6.825676 6.150260 7.008155 34 H 7.024720 6.428015 8.244529 7.740878 8.563072 35 H 6.187771 4.660829 7.125645 5.841464 6.979768 36 H 7.661129 6.340356 8.715505 7.574389 8.680358 37 H 6.510398 5.573841 7.606931 6.818109 7.743816 38 H 6.874859 5.163789 7.721985 6.239797 7.448428 39 H 8.704065 6.881570 9.575427 7.946318 9.241485 40 H 11.149963 10.190614 12.375461 11.514683 12.545623 41 H 11.133069 9.363937 12.047900 10.426392 11.729326 42 H 9.279270 8.531034 10.408218 9.744829 10.622434 43 H 2.927581 4.311140 4.259459 5.312234 5.292630 44 H 9.750849 8.196708 10.477748 9.042676 10.155853 45 H 1.085283 3.406921 2.133554 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413148 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323020 3.301019 0.000000 34 H 9.926014 2.578046 1.778475 0.000000 35 H 8.219028 3.061664 4.289488 4.727676 0.000000 36 H 9.955269 2.501205 4.743090 4.520063 1.775665 37 H 9.049683 2.483878 4.905978 4.855762 1.774301 38 H 8.613609 4.033235 2.566674 3.473943 3.486925 39 H 10.381233 4.310298 4.507692 4.621307 3.490974 40 H 13.895268 4.521076 6.125992 4.662532 6.452691 41 H 12.859440 5.808495 6.569965 6.159496 5.525957 42 H 11.905591 4.726904 3.641059 2.544244 6.711936 43 H 6.626655 5.172335 4.590759 5.263000 5.934244 44 H 11.147375 6.857702 4.779904 5.184215 7.047459 45 H 4.583086 6.842658 5.943481 7.047651 6.647596 46 H 4.597651 5.563023 4.412806 5.915748 3.817517 47 H 2.673696 8.957245 7.720603 9.090478 8.141758 48 H 2.673387 8.041586 6.636900 8.267026 6.066424 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983399 4.821881 0.000000 39 H 3.133826 4.672217 2.394668 0.000000 40 H 4.961216 6.180789 6.006825 4.954205 0.000000 41 H 4.505166 6.274356 4.731615 2.501102 4.303187 42 H 6.195816 7.016094 4.496716 5.224902 4.234260 43 H 6.849195 5.674902 6.556687 8.261238 9.376027 44 H 7.091668 8.242647 3.647985 4.460063 6.724189 45 H 7.970129 6.712340 7.409586 9.223234 11.207130 46 H 5.513694 4.974472 4.242820 5.854029 9.416245 47 H 9.700409 8.515552 8.757529 10.637824 13.290350 48 H 7.821895 7.237693 6.324697 7.910415 11.839929 41 42 43 44 45 41 H 0.000000 42 H 5.989813 0.000000 43 H 10.432961 7.587122 0.000000 44 H 5.409299 4.166864 9.274843 0.000000 45 H 11.589699 9.337793 2.281265 10.236722 0.000000 46 H 8.334649 7.935599 4.777569 7.400907 4.298872 47 H 13.105058 11.246512 4.716192 11.429254 2.459457 48 H 10.351878 10.136212 6.332074 8.995792 4.963541 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484801 4.307664 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865692 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1773224762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230636267 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3032. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 814 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1302. Iteration 1 A^-1*A deviation from orthogonality is 3.97D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001327 -0.000001654 -0.000001177 2 9 0.000000887 -0.000001216 0.000001076 3 9 -0.000000662 0.000000897 0.000002668 4 8 -0.000000448 0.000000788 0.000000736 5 7 0.000000296 -0.000000391 0.000002505 6 7 0.000000061 -0.000000178 -0.000001418 7 7 -0.000000243 0.000000245 0.000002756 8 7 0.000000289 -0.000000617 0.000004252 9 7 -0.000000809 0.000001224 -0.000003383 10 6 -0.000000205 0.000000166 0.000000396 11 6 0.000000178 -0.000000430 -0.000000661 12 6 0.000000465 -0.000000813 0.000001237 13 6 -0.000000297 0.000000157 0.000001340 14 6 -0.000000409 0.000000707 -0.000001203 15 6 0.000000489 -0.000000629 -0.000001370 16 6 0.000000318 -0.000000276 0.000001028 17 6 -0.000000725 0.000001111 0.000001578 18 6 0.000000698 -0.000000620 -0.000001791 19 6 0.000000085 -0.000000182 0.000001841 20 6 -0.000000911 0.000001381 0.000001950 21 6 0.000000471 -0.000000987 0.000003122 22 6 0.000001052 -0.000001604 -0.000002006 23 6 -0.000000620 0.000000587 0.000002355 24 6 0.000000154 -0.000000277 -0.000002217 25 6 -0.000000049 0.000000293 0.000003367 26 6 0.000000474 -0.000000762 -0.000002790 27 6 -0.000000353 0.000000488 -0.000001767 28 6 0.000000397 -0.000000306 -0.000003213 29 6 -0.000000666 0.000000990 -0.000002279 30 6 -0.000000329 0.000000459 -0.000002714 31 6 -0.000000540 0.000000889 -0.000003171 32 1 0.000000518 -0.000000729 -0.000000576 33 1 0.000000595 -0.000000847 0.000000864 34 1 0.000001004 -0.000001297 0.000001135 35 1 -0.000000746 0.000001054 -0.000001324 36 1 -0.000000574 0.000000841 -0.000000881 37 1 -0.000000205 0.000000341 -0.000002084 38 1 -0.000000608 0.000000772 0.000001269 39 1 -0.000001229 0.000001612 0.000001305 40 1 0.000000453 -0.000000681 0.000001979 41 1 -0.000001464 0.000002008 0.000002267 42 1 0.000001100 -0.000001547 0.000003042 43 1 0.000001484 -0.000002140 -0.000002205 44 1 -0.000000610 0.000000766 0.000004232 45 1 0.000001103 -0.000001403 -0.000003071 46 1 -0.000000659 0.000000923 -0.000001451 47 1 0.000000584 -0.000000729 -0.000003581 48 1 -0.000001120 0.000001617 -0.000001964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004252 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000053 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= -4.55D-13 DEPred=-2.21D-11 R= 2.06D-02 Trust test= 2.06D-02 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-5.26828550D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190241D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-3.238534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632868 2.627166 2 9 0 -3.562651 -1.018331 1.751356 3 9 0 -6.953599 -0.906275 -1.480929 4 8 0 -0.769905 0.275750 -1.203463 5 7 0 -2.138972 1.986192 0.764115 6 7 0 1.556373 -1.068358 0.257616 7 7 0 -1.855410 2.696738 -0.349204 8 7 0 -3.726612 3.486128 0.631582 9 7 0 8.613749 0.927672 -1.745995 10 6 0 -1.497857 -0.216091 -0.101687 11 6 0 -0.873052 -1.582459 0.305144 12 6 0 -1.381989 0.793751 1.068207 13 6 0 -2.971749 -0.418640 -0.466332 14 6 0 -0.802257 -2.536156 -0.888786 15 6 0 0.489355 -1.405850 0.914314 16 6 0 -3.934342 -0.803544 0.467685 17 6 0 -3.417770 -0.208088 -1.772177 18 6 0 2.655965 -0.964130 1.077936 19 6 0 -5.274484 -0.974074 0.158734 20 6 0 -4.752316 -0.368028 -2.134238 21 6 0 -3.261133 2.458859 1.325364 22 6 0 2.411912 -1.233541 2.402327 23 6 0 -5.660328 -0.748630 -1.156099 24 6 0 3.943112 -0.572112 0.491565 25 6 0 -2.836306 3.584670 -0.383267 26 6 0 5.139618 -0.644986 1.221769 27 6 0 3.983000 -0.109362 -0.832979 28 6 0 6.342539 -0.258796 0.652488 29 6 0 5.180537 0.277987 -1.414111 30 6 0 6.367955 0.206228 -0.671350 31 6 0 7.605695 0.603673 -1.263641 32 1 0 -1.531010 -2.008838 1.069240 33 1 0 -0.331502 1.063800 1.198772 34 1 0 -1.765614 0.383485 2.000935 35 1 0 -0.133802 -2.135154 -1.652091 36 1 0 -1.794007 -2.674790 -1.327288 37 1 0 -0.424429 -3.511174 -0.570311 38 1 0 -0.985485 1.225392 -1.277917 39 1 0 -2.686362 0.083362 -2.517766 40 1 0 -5.988712 -1.269699 0.918491 41 1 0 -5.088750 -0.202628 -3.151994 42 1 0 -3.687251 2.035969 2.224057 43 1 0 3.095208 -1.209175 3.239887 44 1 0 -2.900768 4.328115 -1.165673 45 1 0 5.137239 -1.017324 2.241179 46 1 0 3.057560 -0.056077 -1.396298 47 1 0 7.264160 -0.319503 1.222269 48 1 0 5.204208 0.637727 -2.437823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454876 0.000000 3 F 8.771111 4.686017 0.000000 4 O 4.545633 4.266736 6.301765 0.000000 5 N 4.998327 3.468237 6.048737 2.944710 0.000000 6 N 2.562172 5.332746 8.687257 3.058259 4.821037 7 N 5.869775 4.596603 6.344607 2.787340 1.350837 8 N 7.094553 4.644452 5.845456 4.734558 2.188144 9 N 9.345233 12.817298 15.677244 9.421906 11.092436 10 C 3.815773 2.888033 5.669549 1.409160 2.451672 11 C 2.840281 3.105433 6.373409 2.395720 3.814247 12 C 3.593721 2.916440 6.358540 2.409036 1.444788 13 C 4.998376 2.372116 4.137913 2.423563 2.826789 14 C 3.952751 4.110221 6.391100 2.829644 4.997051 15 C 1.749184 4.155666 7.834815 2.983034 4.293788 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233245 3.618393 3.615851 2.751131 3.589285 18 C 2.536737 6.255207 9.944590 4.298682 5.638644 19 C 6.554721 2.338541 2.347876 4.869175 4.354434 20 C 7.394369 4.115342 2.358425 4.140095 4.557671 21 C 5.883981 3.516139 5.730071 4.167391 1.340768 22 C 1.712529 6.013775 10.143943 5.040202 5.810419 23 C 7.505944 3.595314 1.342728 4.996782 4.854525 24 C 3.975738 7.623823 11.078841 5.079815 6.603859 25 C 7.016556 5.125603 6.190764 3.986437 2.087555 26 C 4.702765 8.726359 12.394303 6.453833 7.753091 27 C 4.966845 8.027570 10.984723 4.782853 6.664879 28 C 6.077140 9.994859 13.481765 7.370017 8.774307 29 C 6.285552 9.388501 12.191973 5.954170 7.825461 30 C 6.759513 10.294950 13.392419 7.158005 8.808896 31 C 8.184061 11.681313 14.638996 8.382233 10.048965 32 H 2.797435 2.360922 6.092904 3.311163 4.052528 33 H 3.241562 3.883419 7.410409 2.565921 2.075255 34 H 3.293306 2.292754 6.379816 3.357263 2.058590 35 H 4.400739 4.958604 6.931745 2.533446 5.181144 36 H 4.822412 3.917909 5.456431 3.125669 5.120325 37 H 3.893472 4.631722 7.088356 3.855000 5.911124 38 H 5.145140 4.566462 6.340632 0.976646 2.465612 39 H 6.426963 4.495221 4.501525 2.331783 3.832902 40 H 6.972905 2.577328 2.611571 5.841836 5.044319 41 H 8.347076 5.199730 2.601007 4.762146 5.369174 42 H 5.780767 3.093173 5.749153 4.832925 2.128632 43 H 2.449399 6.824899 11.106592 6.073505 6.613356 44 H 7.958244 6.126307 6.627494 4.578610 3.128740 45 H 4.435314 8.713669 12.651277 6.959307 8.009125 46 H 4.893349 7.393298 10.047552 3.846659 5.986835 47 H 6.780769 10.862234 14.484345 8.413365 9.692524 48 H 7.109455 9.856448 12.292757 6.111031 8.123611 6 7 8 9 10 6 N 0.000000 7 N 5.117073 0.000000 8 N 6.985208 2.255322 0.000000 9 N 7.602970 10.709058 12.825096 0.000000 10 C 3.191203 2.945112 4.383088 10.308080 0.000000 11 C 2.483680 4.439001 5.825800 10.025335 1.556552 12 C 3.571901 2.419616 3.596776 10.385203 1.549792 13 C 4.631428 3.311421 4.125827 11.733451 1.531780 14 C 3.005296 5.365022 6.865223 10.069463 2.546779 15 C 1.297568 4.891383 6.464191 8.861623 2.529188 16 C 5.501110 4.152257 4.297826 12.858930 2.570165 17 C 5.440792 3.592191 4.418221 12.085036 2.544930 18 C 1.375824 5.982573 7.793672 6.859205 4.382386 19 C 6.832223 5.042115 4.744776 14.146648 3.860734 20 C 6.783140 4.579432 4.853488 13.434332 3.840033 21 C 6.065452 2.199277 1.324117 12.360850 3.507274 22 C 2.314955 6.420907 7.943066 7.768024 4.753060 23 C 7.360814 5.196060 4.986806 14.384270 4.326840 24 C 2.448983 6.709332 8.678341 5.391742 5.484783 25 C 6.430943 1.323533 1.353615 11.833023 4.039371 26 C 3.734766 7.909835 9.799207 4.832231 6.781707 27 C 2.828001 6.495789 8.631953 4.832481 5.530459 28 C 4.870185 8.771826 10.743030 3.509818 7.876700 29 C 4.212110 7.515912 9.685780 3.509870 6.824039 30 C 5.063484 8.598265 10.693721 2.592091 7.897713 31 C 6.457879 9.732915 11.845742 1.163535 9.213946 32 H 3.327938 4.925410 5.933537 10.929994 2.141520 33 H 2.999324 2.717537 4.209056 9.418477 2.165571 34 H 4.022762 3.298842 3.917530 11.048385 2.202772 35 H 2.764366 5.292318 7.051402 9.268730 2.819078 36 H 4.039504 5.460195 6.747522 11.021544 2.763151 37 H 3.252136 6.374540 7.830147 10.137763 3.497059 38 H 3.752358 1.945286 4.033720 9.615250 1.929745 39 H 5.199038 3.496123 4.751772 11.357861 2.709180 40 H 7.576649 5.867185 5.274211 15.005326 4.724260 41 H 7.518815 5.168795 5.456903 13.820741 4.711589 42 H 6.403072 3.227062 2.154179 12.973212 3.908235 43 H 3.358837 7.255781 8.682533 7.738180 5.766158 44 H 7.142393 2.102567 2.149672 12.020145 4.873401 45 H 4.093865 8.330756 10.071731 5.636194 7.082055 46 H 2.452285 5.728147 7.917355 5.653432 4.738506 47 H 5.836966 9.733129 11.645978 3.491050 8.862082 48 H 4.845907 7.644610 9.863781 3.491084 7.148721 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905661 3.060889 0.000000 15 C 1.502808 2.892033 3.854868 2.489382 0.000000 16 C 3.163008 3.070258 1.395393 3.827781 4.486796 17 C 3.560863 3.635363 1.395886 3.611258 4.890551 18 C 3.665174 4.404011 5.861185 4.277682 2.217226 19 C 4.445691 4.370797 2.449857 4.851619 5.829165 20 C 4.740687 4.792127 2.440265 4.674922 6.151899 21 C 4.803752 2.523866 3.402045 5.991553 5.401027 22 C 3.912916 4.503718 6.154435 4.781121 2.437232 23 C 5.074299 5.062673 2.795197 5.183392 6.522050 24 C 4.924530 5.527640 6.982581 5.318023 3.578027 25 C 5.570233 3.465695 4.006461 6.469730 6.135880 26 C 6.153963 6.680187 8.288256 6.583073 4.722117 27 C 5.200634 5.763092 6.971272 5.365738 4.115760 28 C 7.344215 7.806984 9.382605 7.655718 5.970264 29 C 6.562243 7.035244 8.236707 6.632435 5.501278 30 C 7.522309 7.964476 9.362829 7.679837 6.298498 31 C 8.895472 9.287201 10.656602 8.982912 7.708695 32 H 1.094783 2.806548 2.638643 2.154765 2.114112 33 H 2.845089 1.092472 3.455590 4.187982 2.617994 34 H 2.745417 1.088793 2.861044 4.219343 3.076906 35 H 2.163962 4.187657 3.522271 1.090995 2.739825 36 H 2.169373 4.235437 2.686734 1.093193 3.442198 37 H 2.165092 4.704682 4.007920 1.093087 2.733404 38 H 3.225330 2.418228 2.703102 3.786059 3.728869 39 H 3.745914 3.881396 2.131158 3.614595 4.907352 40 H 5.161782 5.049964 3.426966 5.636442 6.479499 41 H 5.623864 5.704642 3.426534 5.379729 7.006986 42 H 4.969402 2.862399 3.711500 6.238374 5.568265 43 H 4.949662 5.364066 7.153250 5.830700 3.498206 44 H 6.419488 4.448443 4.798521 7.183219 6.978369 45 H 6.339654 6.867037 8.569990 6.883397 4.849160 46 H 4.546917 5.148357 6.111371 4.615902 3.708975 47 H 8.285554 8.718885 10.374731 8.627699 6.868258 48 H 7.027531 7.462880 8.476377 6.967831 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620449 6.751666 0.000000 19 C 1.385825 2.786133 7.983549 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439782 4.090464 6.840331 4.147244 4.709964 22 C 6.648509 7.243150 1.373373 8.011349 8.523831 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880889 7.709710 1.467739 9.232358 9.085536 25 C 4.602850 4.080709 7.279542 5.198136 4.728722 26 C 9.106620 9.076534 2.508201 10.473388 10.449395 27 C 8.053442 7.460780 2.478558 9.350521 8.835493 28 C 10.292968 10.057097 3.777477 11.649491 11.439999 29 C 9.369732 8.619475 3.758539 10.646547 9.979854 30 C 10.414143 9.856160 4.267155 11.731519 11.230772 31 C 11.753732 11.065005 5.695684 13.054174 12.426688 32 H 2.755105 3.856969 4.315350 3.989155 4.830253 33 H 4.123338 4.468700 3.612764 5.446804 5.718625 34 H 2.909171 4.161244 4.713635 4.189134 5.156047 35 H 4.550905 3.809521 4.075186 5.572594 4.968488 36 H 3.362220 2.986494 5.339823 4.149026 3.837175 37 H 4.552822 4.616811 4.323538 5.521903 5.572777 38 H 3.982395 2.866212 4.858416 5.029625 4.178671 39 H 3.355141 1.084345 6.524321 3.870426 2.149189 40 H 2.154289 3.869942 8.651545 1.083857 3.414797 41 H 3.846535 2.167049 8.857359 3.404489 1.084607 42 H 3.347945 4.591110 7.109892 3.980606 5.090019 43 H 7.567313 8.279000 2.219688 8.921913 9.548424 44 H 5.483618 4.605679 7.994931 5.958338 5.140049 45 H 9.245787 9.484201 2.740928 10.618024 10.833705 46 H 7.274602 6.488011 2.666022 8.525479 7.850862 47 H 11.234329 11.094266 4.655302 12.600681 12.476546 48 H 9.697027 8.688900 4.628180 10.915264 10.011797 21 22 23 24 25 21 C 0.000000 22 C 6.853985 0.000000 23 C 4.711876 8.835077 0.000000 24 C 7.860226 2.536350 9.745358 0.000000 25 C 2.089820 7.649737 5.229709 8.000292 0.000000 26 C 8.956406 3.029933 11.059106 1.403614 9.169596 27 C 7.983212 3.768196 9.669894 1.403619 7.768594 28 C 10.003446 4.411563 12.148240 2.425142 10.004809 29 C 9.139076 4.951282 10.892422 2.426003 8.733072 30 C 10.088635 5.212552 12.075857 2.799652 9.808939 31 C 11.323984 6.617406 13.335203 4.228207 10.894805 32 H 4.797837 4.233774 4.857111 5.688928 5.924601 33 H 3.247299 3.775267 6.101368 4.631272 3.889945 34 H 2.645780 4.497512 5.139781 5.981715 4.132600 35 H 6.304791 4.871536 5.719348 4.864112 6.452118 36 H 5.961826 5.803188 4.322943 6.375266 6.415481 37 H 6.876174 4.697767 5.948902 5.370389 7.496875 38 H 3.671115 5.579682 5.075998 5.536530 3.129238 39 H 4.554448 7.206521 3.375028 7.309969 4.103380 40 H 4.637604 8.530742 2.164087 9.965442 5.932717 41 H 5.520002 9.390058 2.146722 9.746106 5.204131 42 H 1.080769 6.922518 4.803382 8.247791 3.149717 43 H 7.584389 1.081201 9.807967 2.945855 8.443403 44 H 3.135163 8.478633 5.778287 8.578891 1.081215 45 H 9.135384 2.738636 11.322595 2.164556 9.573061 46 H 7.325178 4.028999 8.748650 2.148144 7.001351 47 H 10.886309 5.076643 13.148504 3.409853 10.947133 48 H 9.441403 5.892843 11.027372 3.411068 8.806562 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717231 2.451728 2.451552 1.428556 32 H 6.810333 6.134391 8.076453 7.512753 8.386288 33 H 5.731809 4.911136 6.825724 6.150384 7.008246 34 H 7.024748 6.428105 8.244573 7.740974 8.563147 35 H 6.187780 4.660776 7.125643 5.841410 6.979739 36 H 7.661133 6.340314 8.715499 7.574344 8.680331 37 H 6.510392 5.573756 7.606908 6.818018 7.743756 38 H 6.874855 5.163854 7.721995 6.239867 7.448470 39 H 8.704055 6.881573 9.575418 7.946322 9.241483 40 H 11.149976 10.190637 12.375477 11.514707 12.545644 41 H 11.133058 9.363930 12.047888 10.426384 11.729316 42 H 9.279316 8.531159 10.408288 9.744969 10.622547 43 H 2.927580 4.311149 4.259461 5.312245 5.292638 44 H 9.750867 8.196838 10.477795 9.042828 10.155961 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323118 3.301015 0.000000 34 H 9.926096 2.578043 1.778474 0.000000 35 H 8.218994 3.061664 4.289499 4.727680 0.000000 36 H 9.955238 2.501202 4.743095 4.520058 1.775665 37 H 9.049616 2.483881 4.905983 4.855765 1.774300 38 H 8.613658 4.033235 2.566670 3.473944 3.486924 39 H 10.381232 4.310307 4.507690 4.621311 3.490955 40 H 13.895292 4.521080 6.125993 4.662538 6.452665 41 H 12.859430 5.808504 6.569962 6.159500 5.525928 42 H 11.905719 4.726884 3.641067 2.544243 6.711914 43 H 6.626664 5.172336 4.590742 5.263000 5.934255 44 H 11.147503 6.857700 4.779904 5.184216 7.047450 45 H 4.583085 6.842667 5.943469 7.047650 6.647628 46 H 4.597652 5.563014 4.412964 5.915861 3.817430 47 H 2.673696 8.957247 7.720632 9.090508 8.141767 48 H 2.673388 8.041576 6.637051 8.267142 6.066349 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983411 4.821882 0.000000 39 H 3.133837 4.672216 2.394669 0.000000 40 H 4.961185 6.180776 6.006827 4.954205 0.000000 41 H 4.505160 6.274349 4.731616 2.501101 4.303187 42 H 6.195779 7.016074 4.496710 5.224877 4.234225 43 H 6.849200 5.674914 6.556656 8.261221 9.376042 44 H 7.091666 8.242643 3.647986 4.460051 6.724185 45 H 7.970152 6.712370 7.409559 9.223221 11.207140 46 H 5.513630 4.974353 4.242922 5.854039 9.416271 47 H 9.700413 8.515545 8.757527 10.637812 13.290364 48 H 7.821833 7.237577 6.324795 7.910424 11.839957 41 42 43 44 45 41 H 0.000000 42 H 5.989778 0.000000 43 H 10.432950 7.587136 0.000000 44 H 5.409285 4.166865 9.274820 0.000000 45 H 11.589689 9.337801 2.281253 10.236695 0.000000 46 H 8.334645 7.935748 4.777579 7.401081 4.298872 47 H 13.105045 11.246565 4.716191 11.429277 2.459456 48 H 10.351870 10.136382 6.332086 8.995997 4.963540 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865708 0.0628039 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1766029446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1223440124 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2610 2172. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3129 593. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001188 -0.000001821 -0.000001631 2 9 0.000000787 -0.000001181 0.000000919 3 9 -0.000000701 0.000000867 0.000002702 4 8 -0.000000668 0.000000769 0.000000418 5 7 0.000000446 -0.000000725 0.000002130 6 7 0.000000260 -0.000000142 -0.000001369 7 7 -0.000000126 0.000000100 0.000002596 8 7 0.000000277 -0.000000296 0.000003798 9 7 -0.000000814 0.000001240 -0.000003404 10 6 0.000000127 -0.000000099 0.000000756 11 6 0.000000141 0.000000014 -0.000000501 12 6 0.000000506 -0.000000621 0.000001125 13 6 -0.000000133 0.000000363 0.000000962 14 6 -0.000000346 0.000000390 -0.000001330 15 6 0.000000403 -0.000000600 -0.000000886 16 6 0.000000182 -0.000000466 0.000001704 17 6 -0.000000900 0.000001112 0.000001421 18 6 0.000000320 -0.000000779 -0.000001892 19 6 0.000000141 -0.000000168 0.000001899 20 6 -0.000001067 0.000001291 0.000002058 21 6 0.000000757 -0.000000836 0.000003215 22 6 0.000001273 -0.000001518 -0.000001857 23 6 -0.000000422 0.000000792 0.000001985 24 6 0.000000329 -0.000000320 -0.000002169 25 6 -0.000000442 0.000000143 0.000004127 26 6 0.000000709 -0.000000761 -0.000002834 27 6 -0.000000391 0.000000674 -0.000002040 28 6 0.000000250 -0.000000454 -0.000002997 29 6 -0.000000657 0.000000955 -0.000002154 30 6 -0.000000305 0.000000515 -0.000002900 31 6 -0.000000650 0.000000905 -0.000003097 32 1 0.000000546 -0.000000738 -0.000000583 33 1 0.000000529 -0.000000764 0.000000902 34 1 0.000000875 -0.000001410 0.000001094 35 1 -0.000000725 0.000001090 -0.000001312 36 1 -0.000000593 0.000000837 -0.000000902 37 1 -0.000000233 0.000000372 -0.000002076 38 1 -0.000000595 0.000000848 0.000001312 39 1 -0.000001107 0.000001614 0.000001373 40 1 0.000000444 -0.000000685 0.000002010 41 1 -0.000001462 0.000001995 0.000002290 42 1 0.000000950 -0.000001493 0.000003161 43 1 0.000001588 -0.000002079 -0.000002222 44 1 -0.000000542 0.000000655 0.000004240 45 1 0.000001036 -0.000001457 -0.000003011 46 1 -0.000000620 0.000000949 -0.000001426 47 1 0.000000580 -0.000000743 -0.000003593 48 1 -0.000001146 0.000001670 -0.000002009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004240 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000059 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -4.09D-12 DEPred=-3.24D-11 R= 1.26D-01 Trust test= 1.26D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-6.44519765D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47625 0.52375 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 -0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 -0.00000 0.00000 3.23621 R3 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 -0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 -0.00000 0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 -0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 -0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 -0.00000 0.00000 2.63691 R25 2.63784 0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 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-0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 -0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 -0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02243 0.00000 0.00000 -0.00000 0.00000 0.02244 D103 0.00783 0.00000 0.00000 -0.00000 0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 -0.00000 -0.00000 -0.00000 3.13345 D106 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 -0.00000 0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 -0.00000 0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 -0.00000 0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 -0.00000 0.00000 -0.00000 3.12493 D112 -0.01042 0.00000 -0.00000 0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 -0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 -0.00000 0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 -0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.858973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632907 2.627160 2 9 0 -3.562645 -1.018312 1.751366 3 9 0 -6.953612 -0.906259 -1.480899 4 8 0 -0.769908 0.275721 -1.203484 5 7 0 -2.138947 1.986191 0.764088 6 7 0 1.556366 -1.068366 0.257616 7 7 0 -1.855389 2.696722 -0.349240 8 7 0 -3.726567 3.486150 0.631562 9 7 0 8.613729 0.927741 -1.745968 10 6 0 -1.497855 -0.216105 -0.101698 11 6 0 -0.873058 -1.582474 0.305143 12 6 0 -1.381972 0.793746 1.068186 13 6 0 -2.971752 -0.418647 -0.466331 14 6 0 -0.802268 -2.536180 -0.888780 15 6 0 0.489350 -1.405869 0.914313 16 6 0 -3.934342 -0.803534 0.467696 17 6 0 -3.417779 -0.208104 -1.772175 18 6 0 2.655959 -0.964145 1.077936 19 6 0 -5.274487 -0.974056 0.158755 20 6 0 -4.752329 -0.368036 -2.134227 21 6 0 -3.261093 2.458881 1.325348 22 6 0 2.411910 -1.233573 2.402324 23 6 0 -5.660337 -0.748621 -1.156079 24 6 0 3.943104 -0.572113 0.491569 25 6 0 -2.836273 3.584668 -0.383299 26 6 0 5.139614 -0.645017 1.221762 27 6 0 3.982984 -0.109316 -0.832960 28 6 0 6.342532 -0.258809 0.652488 29 6 0 5.180518 0.278050 -1.414085 30 6 0 6.367941 0.206261 -0.671335 31 6 0 7.605677 0.603726 -1.263619 32 1 0 -1.531018 -2.008843 1.069242 33 1 0 -0.331483 1.063787 1.198744 34 1 0 -1.765597 0.383491 2.000920 35 1 0 -0.133806 -2.135188 -1.652086 36 1 0 -1.794017 -2.674809 -1.327285 37 1 0 -0.424448 -3.511198 -0.570297 38 1 0 -0.985481 1.225364 -1.277945 39 1 0 -2.686373 0.083333 -2.517771 40 1 0 -5.988713 -1.269667 0.918519 41 1 0 -5.088767 -0.202644 -3.151982 42 1 0 -3.687205 2.036007 2.224051 43 1 0 3.095208 -1.209214 3.239883 44 1 0 -2.900734 4.328106 -1.165713 45 1 0 5.137240 -1.017393 2.241158 46 1 0 3.057540 -0.056009 -1.396270 47 1 0 7.264157 -0.319540 1.222260 48 1 0 5.204183 0.637827 -2.437784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545651 4.266736 6.301764 0.000000 5 N 4.998347 3.468238 6.048738 2.944710 0.000000 6 N 2.562172 5.332736 8.687258 3.058256 4.821014 7 N 5.869798 4.596602 6.344604 2.787337 1.350837 8 N 7.094571 4.644460 5.845474 4.734562 2.188144 9 N 9.345232 12.817275 15.677242 9.421893 11.092373 10 C 3.815784 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395721 3.814246 12 C 3.593740 2.916440 6.358539 2.409037 1.444788 13 C 4.998381 2.372116 4.137913 2.423563 2.826790 14 C 3.952742 4.110228 6.391110 2.829641 4.997052 15 C 1.749184 4.155661 7.834815 2.983041 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233251 3.618393 3.615851 2.751130 3.589286 18 C 2.536736 6.255196 9.944588 4.298687 5.638627 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557673 21 C 5.883997 3.516148 5.730086 4.167395 1.340768 22 C 1.712529 6.013766 10.143941 5.040216 5.810421 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623808 11.078840 5.079814 6.603827 25 C 7.016577 5.125606 6.190770 3.986439 2.087555 26 C 4.702764 8.726347 12.394303 6.453838 7.753075 27 C 4.966844 8.027548 10.984721 4.782837 6.664815 28 C 6.077139 9.994844 13.481765 7.370018 8.774279 29 C 6.285551 9.388479 12.191971 5.954152 7.825392 30 C 6.759512 10.294930 13.392418 7.157995 8.808844 31 C 8.184059 11.681291 14.638995 8.382222 10.048906 32 H 2.797432 2.360922 6.092900 3.311163 4.052530 33 H 3.241587 3.883418 7.410409 2.565923 2.075255 34 H 3.293321 2.292752 6.379813 3.357263 2.058590 35 H 4.400728 4.958612 6.931762 2.533446 5.181144 36 H 4.822405 3.917922 5.456444 3.125660 5.120326 37 H 3.893454 4.631725 7.088363 3.855000 5.911124 38 H 5.145161 4.566462 6.340630 0.976646 2.465612 39 H 6.426971 4.495221 4.501525 2.331780 3.832903 40 H 6.972900 2.577328 2.611570 5.841835 5.044320 41 H 8.347079 5.199730 2.601008 4.762145 5.369176 42 H 5.780780 3.093188 5.749173 4.832931 2.128633 43 H 2.449400 6.824890 11.106590 6.073521 6.613362 44 H 7.958266 6.126309 6.627499 4.578610 3.128740 45 H 4.435313 8.713661 12.651276 6.959318 8.009130 46 H 4.893347 7.393273 10.047550 3.846631 5.986753 47 H 6.780769 10.862222 14.484345 8.413368 9.692506 48 H 7.109453 9.856422 12.292755 6.111006 8.123524 6 7 8 9 10 6 N 0.000000 7 N 5.117053 0.000000 8 N 6.985186 2.255322 0.000000 9 N 7.602970 10.708995 12.825015 0.000000 10 C 3.191194 2.945110 4.383095 10.308062 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556551 12 C 3.571879 2.419616 3.596777 10.385156 1.549792 13 C 4.631424 3.311419 4.125839 11.733439 1.531781 14 C 3.005305 5.365019 6.865233 10.069484 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501104 4.152255 4.297838 12.858915 2.570165 17 C 5.440792 3.592189 4.418237 12.085033 2.544930 18 C 1.375824 5.982562 7.793652 6.859205 4.382382 19 C 6.832219 5.042113 4.744791 14.146637 3.860735 20 C 6.783141 4.579430 4.853507 13.434332 3.840033 21 C 6.065429 2.199277 1.324117 12.360775 3.507281 22 C 2.314956 6.420916 7.943065 7.768022 4.753065 23 C 7.360813 5.196057 4.986824 14.384266 4.326840 24 C 2.448983 6.709304 8.678303 5.391741 5.484773 25 C 6.430923 1.323533 1.353615 11.832948 4.039373 26 C 3.734765 7.909825 9.799185 4.832231 6.781704 27 C 2.828004 6.495725 8.631882 4.832480 5.530438 28 C 4.870184 8.771804 10.742994 3.509818 7.876693 29 C 4.212113 7.515840 9.685697 3.509869 6.824018 30 C 5.063484 8.598215 10.693657 2.592090 7.897697 31 C 6.457880 9.732857 11.845667 1.163535 9.213929 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999295 2.717540 4.209053 9.418421 2.165571 34 H 4.022740 3.298841 3.917529 11.048338 2.202771 35 H 2.764372 5.292316 7.051412 9.268750 2.819080 36 H 4.039510 5.460190 6.747536 11.021563 2.763150 37 H 3.252153 6.374538 7.830155 10.137802 3.497059 38 H 3.752350 1.945283 4.033723 9.615220 1.929745 39 H 5.199040 3.496121 4.751786 11.357861 2.709179 40 H 7.576644 5.867182 5.274225 15.005312 4.724261 41 H 7.518819 5.168793 5.456922 13.820747 4.711589 42 H 6.403049 3.227062 2.154179 12.973137 3.908244 43 H 3.358837 7.255794 8.682533 7.738175 5.766164 44 H 7.142374 2.102567 2.149672 12.020068 4.873403 45 H 4.093861 8.330767 10.071732 5.636195 7.082057 46 H 2.452290 5.728060 7.917266 5.653431 4.738478 47 H 5.836964 9.733117 11.645952 3.491050 8.862077 48 H 4.845910 7.644516 9.863677 3.491083 7.148694 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892028 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827790 4.486794 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403994 5.861182 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851629 5.829163 20 C 4.740688 4.792127 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402057 5.991562 5.401024 22 C 3.912916 4.503719 6.154437 4.781118 2.437232 23 C 5.074300 5.062672 2.795197 5.183401 6.522050 24 C 4.924530 5.527612 6.982575 5.318033 3.578027 25 C 5.570235 3.465695 4.006467 6.469735 6.135879 26 C 6.153961 6.680173 8.288254 6.583073 4.722116 27 C 5.200636 5.763041 6.971259 5.365764 4.115761 28 C 7.344214 7.806962 9.382600 7.655723 5.970263 29 C 6.562246 7.035190 8.236694 6.632463 5.501280 30 C 7.522310 7.964435 9.362820 7.679854 6.298498 31 C 8.895473 9.287156 10.656591 8.982931 7.708695 32 H 1.094783 2.806550 2.638640 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187978 2.617989 34 H 2.745415 1.088793 2.861042 4.219342 3.076899 35 H 2.163962 4.187655 3.522281 1.090995 2.739823 36 H 2.169374 4.235438 2.686739 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786057 3.728874 39 H 3.745913 3.881396 2.131157 3.614597 4.907355 40 H 5.161783 5.049963 3.426966 5.636452 6.479495 41 H 5.623864 5.704642 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711516 6.238387 5.568261 43 H 4.949662 5.364071 7.153252 5.830696 3.498206 44 H 6.419489 4.448443 4.798524 7.183221 6.978369 45 H 6.339650 6.867039 8.569991 6.883385 4.849157 46 H 4.546922 5.148291 6.111354 4.615941 3.708978 47 H 8.285552 8.718870 10.374728 8.627699 6.868257 48 H 7.027535 7.462814 8.476360 6.967868 6.135381 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620442 6.751668 0.000000 19 C 1.385825 2.786133 7.983543 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090478 6.840309 4.147258 4.709979 22 C 6.648505 7.243155 1.373373 8.011345 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880880 7.709710 1.467739 9.232351 9.085538 25 C 4.602854 4.080716 7.279527 5.198141 4.728730 26 C 9.106614 9.076537 2.508201 10.473383 10.449397 27 C 8.053428 7.460776 2.478558 9.350510 8.835492 28 C 10.292959 10.057099 3.777476 11.649484 11.440002 29 C 9.369717 8.619471 3.758539 10.646535 9.979853 30 C 10.414130 9.856158 4.267155 11.731510 11.230773 31 C 11.753717 11.065003 5.695684 13.054163 12.426689 32 H 2.755103 3.856965 4.315350 3.989151 4.830248 33 H 4.123338 4.468701 3.612743 5.446804 5.718626 34 H 2.909168 4.161242 4.713616 4.189131 5.156045 35 H 4.550917 3.809534 4.075187 5.572609 4.968504 36 H 3.362233 2.986496 5.339826 4.149041 3.837181 37 H 4.552826 4.616814 4.323547 5.521909 5.572781 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651538 1.083857 3.414797 41 H 3.846535 2.167049 8.857363 3.404489 1.084607 42 H 3.347963 4.591127 7.109868 3.980627 5.090039 43 H 7.567309 8.279006 2.219687 8.921908 9.548427 44 H 5.483621 4.605685 7.994918 5.958342 5.140056 45 H 9.245783 9.484205 2.740927 10.618020 10.833708 46 H 7.274584 6.488004 2.666022 8.525467 7.850859 47 H 11.234322 11.094269 4.655302 12.600675 12.476549 48 H 9.697009 8.688893 4.628180 10.915251 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711891 8.835076 0.000000 24 C 7.860189 2.536349 9.745356 0.000000 25 C 2.089819 7.649742 5.229715 8.000260 0.000000 26 C 8.956383 3.029933 11.059105 1.403614 9.169581 27 C 7.983144 3.768194 9.669889 1.403619 7.768525 28 C 10.003409 4.411562 12.148238 2.425141 10.004780 29 C 9.139000 4.951280 10.892417 2.426003 8.732993 30 C 10.088574 5.212550 12.075854 2.799651 9.808881 31 C 11.323915 6.617403 13.335199 4.228206 10.894737 32 H 4.797844 4.233773 4.857106 5.688929 5.924604 33 H 3.247296 3.775271 6.101368 4.631237 3.889945 34 H 2.645779 4.497508 5.139778 5.981687 4.132600 35 H 6.304800 4.871531 5.719365 4.864119 6.452123 36 H 5.961840 5.803185 4.322954 6.375274 6.415485 37 H 6.876181 4.697763 5.948907 5.370409 7.496878 38 H 3.671118 5.579696 5.075997 5.536520 3.129239 39 H 4.554459 7.206529 3.375028 7.309972 4.103387 40 H 4.637617 8.530735 2.164087 9.965433 5.932721 41 H 5.520018 9.390063 2.146722 9.746111 5.204140 42 H 1.080769 6.922509 4.803403 8.247751 3.149717 43 H 7.584387 1.081201 9.807965 2.945853 8.443412 44 H 3.135163 8.478640 5.778292 8.578860 1.081215 45 H 9.135381 2.738637 11.322594 2.164555 9.573069 46 H 7.325094 4.028996 8.748644 2.148144 7.001262 47 H 10.886282 5.076643 13.148503 3.409853 10.947115 48 H 9.441309 5.892841 11.027366 3.411068 8.806459 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810332 6.134394 8.076453 7.512756 8.386289 33 H 5.731792 4.911071 6.825697 6.150318 7.008197 34 H 7.024731 6.428057 8.244548 7.740923 8.563106 35 H 6.187776 4.660804 7.125645 5.841439 6.979755 36 H 7.661132 6.340336 8.715503 7.574368 8.680345 37 H 6.510396 5.573801 7.606922 6.818066 7.743789 38 H 6.874856 5.163820 7.721989 6.239830 7.448447 39 H 8.704060 6.881572 9.575423 7.946320 9.241484 40 H 11.149969 10.190625 12.375468 11.514694 12.545632 41 H 11.133064 9.363934 12.047894 10.426388 11.729321 42 H 9.279289 8.531092 10.408248 9.744894 10.622485 43 H 2.927580 4.311144 4.259460 5.312239 5.292634 44 H 9.750855 8.196769 10.477767 9.042747 10.155902 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323064 3.301017 0.000000 34 H 9.926051 2.578044 1.778475 0.000000 35 H 8.219012 3.061664 4.289493 4.727678 0.000000 36 H 9.955255 2.501203 4.743092 4.520061 1.775665 37 H 9.049653 2.483879 4.905980 4.855764 1.774301 38 H 8.613631 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310302 4.507691 4.621309 3.490966 40 H 13.895279 4.521077 6.125993 4.662535 6.452679 41 H 12.859435 5.808499 6.569963 6.159498 5.525944 42 H 11.905649 4.726895 3.641063 2.544243 6.711926 43 H 6.626659 5.172335 4.590751 5.262999 5.934249 44 H 11.147433 6.857701 4.779904 5.184215 7.047455 45 H 4.583086 6.842663 5.943473 7.047649 6.647612 46 H 4.597652 5.563019 4.412881 5.915802 3.817475 47 H 2.673696 8.957246 7.720615 9.090490 8.141763 48 H 2.673387 8.041581 6.636971 8.267080 6.066388 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983404 4.821882 0.000000 39 H 3.133831 4.672217 2.394668 0.000000 40 H 4.961202 6.180783 6.006826 4.954205 0.000000 41 H 4.505163 6.274353 4.731615 2.501101 4.303187 42 H 6.195799 7.016085 4.496713 5.224891 4.234245 43 H 6.849198 5.674908 6.556672 8.261230 9.376033 44 H 7.091667 8.242645 3.647985 4.460057 6.724188 45 H 7.970141 6.712356 7.409572 9.223228 11.207134 46 H 5.513663 4.974415 4.242869 5.854034 9.416257 47 H 9.700412 8.515550 8.757527 10.637818 13.290356 48 H 7.821865 7.237638 6.324743 7.910419 11.839942 41 42 43 44 45 41 H 0.000000 42 H 5.989797 0.000000 43 H 10.432956 7.587127 0.000000 44 H 5.409293 4.166864 9.274832 0.000000 45 H 11.589694 9.337793 2.281259 10.236707 0.000000 46 H 8.334648 7.935669 4.777574 7.400990 4.298872 47 H 13.105052 11.246533 4.716191 11.429262 2.459457 48 H 10.351875 10.136292 6.332080 8.995889 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1770114253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1227525391 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2430. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2823 2643. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1275 578. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001268 -0.000001727 -0.000001391 2 9 0.000000846 -0.000001214 0.000001069 3 9 -0.000000666 0.000000883 0.000002685 4 8 -0.000000548 0.000000756 0.000000572 5 7 0.000000247 -0.000000506 0.000002399 6 7 0.000000124 -0.000000182 -0.000001430 7 7 -0.000000118 0.000000205 0.000002636 8 7 0.000000249 -0.000000551 0.000004143 9 7 -0.000000822 0.000001215 -0.000003394 10 6 -0.000000051 0.000000035 0.000000586 11 6 0.000000161 -0.000000245 -0.000000636 12 6 0.000000523 -0.000000745 0.000001204 13 6 -0.000000209 0.000000260 0.000001138 14 6 -0.000000381 0.000000571 -0.000001260 15 6 0.000000457 -0.000000599 -0.000001118 16 6 0.000000213 -0.000000349 0.000001261 17 6 -0.000000793 0.000001114 0.000001515 18 6 0.000000528 -0.000000688 -0.000001862 19 6 0.000000096 -0.000000178 0.000001848 20 6 -0.000000983 0.000001339 0.000002010 21 6 0.000000603 -0.000000922 0.000003161 22 6 0.000001119 -0.000001577 -0.000001865 23 6 -0.000000526 0.000000672 0.000002225 24 6 0.000000275 -0.000000286 -0.000002193 25 6 -0.000000189 0.000000232 0.000003670 26 6 0.000000594 -0.000000755 -0.000002790 27 6 -0.000000375 0.000000575 -0.000001927 28 6 0.000000316 -0.000000356 -0.000003143 29 6 -0.000000609 0.000000965 -0.000002199 30 6 -0.000000288 0.000000504 -0.000002839 31 6 -0.000000638 0.000000887 -0.000003106 32 1 0.000000540 -0.000000734 -0.000000572 33 1 0.000000560 -0.000000804 0.000000882 34 1 0.000000946 -0.000001340 0.000001097 35 1 -0.000000745 0.000001067 -0.000001307 36 1 -0.000000574 0.000000839 -0.000000886 37 1 -0.000000220 0.000000359 -0.000002083 38 1 -0.000000605 0.000000821 0.000001295 39 1 -0.000001176 0.000001614 0.000001340 40 1 0.000000459 -0.000000684 0.000001991 41 1 -0.000001467 0.000002006 0.000002267 42 1 0.000001044 -0.000001499 0.000003051 43 1 0.000001543 -0.000002110 -0.000002214 44 1 -0.000000585 0.000000734 0.000004216 45 1 0.000001068 -0.000001425 -0.000003041 46 1 -0.000000650 0.000000930 -0.000001444 47 1 0.000000582 -0.000000736 -0.000003574 48 1 -0.000001143 0.000001631 -0.000001986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004216 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000018 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= -2.14D-11 DEPred=-2.86D-11 R= 7.48D-01 Trust test= 7.48D-01 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-6.84258502D-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= 1.87190243D-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 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 -0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 -0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 -0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 0.00000 0.00000 -0.00000 -0.00000 2.10887 A59 2.25274 -0.00000 0.00000 0.00000 0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08286 -0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07533 0.00000 0.00000 -0.00000 -0.00000 2.07533 A72 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A73 2.07375 0.00000 0.00000 -0.00000 -0.00000 2.07375 A74 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12651 0.00000 0.00000 0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85312 0.00000 0.00000 -0.00000 -0.00000 -2.85312 D6 -0.76855 -0.00000 0.00000 -0.00000 -0.00000 -0.76855 D7 1.34125 -0.00000 0.00000 -0.00000 -0.00000 1.34125 D8 3.00616 -0.00000 0.00000 -0.00000 -0.00000 3.00616 D9 0.01312 -0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01163 -0.00000 0.00000 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D101 -3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00000 -0.00000 0.02243 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.408472D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632882 2.627163 2 9 0 -3.562649 -1.018326 1.751359 3 9 0 -6.953604 -0.906269 -1.480920 4 8 0 -0.769906 0.275740 -1.203470 5 7 0 -2.138964 1.986192 0.764106 6 7 0 1.556371 -1.068360 0.257615 7 7 0 -1.855403 2.696732 -0.349215 8 7 0 -3.726596 3.486136 0.631578 9 7 0 8.613742 0.927695 -1.745986 10 6 0 -1.497856 -0.216096 -0.101691 11 6 0 -0.873054 -1.582464 0.305143 12 6 0 -1.381984 0.793749 1.068200 13 6 0 -2.971750 -0.418642 -0.466331 14 6 0 -0.802261 -2.536164 -0.888785 15 6 0 0.489353 -1.405857 0.914313 16 6 0 -3.934342 -0.803542 0.467688 17 6 0 -3.417773 -0.208093 -1.772176 18 6 0 2.655963 -0.964135 1.077936 19 6 0 -5.274485 -0.974068 0.158740 20 6 0 -4.752321 -0.368029 -2.134234 21 6 0 -3.261119 2.458866 1.325360 22 6 0 2.411911 -1.233552 2.402325 23 6 0 -5.660331 -0.748626 -1.156093 24 6 0 3.943109 -0.572113 0.491566 25 6 0 -2.836295 3.584669 -0.383276 26 6 0 5.139616 -0.644992 1.221768 27 6 0 3.982996 -0.109350 -0.832974 28 6 0 6.342536 -0.258796 0.652489 29 6 0 5.180531 0.278004 -1.414104 30 6 0 6.367950 0.206239 -0.671345 31 6 0 7.605689 0.603690 -1.263634 32 1 0 -1.531013 -2.008840 1.069240 33 1 0 -0.331496 1.063795 1.198763 34 1 0 -1.765609 0.383486 2.000930 35 1 0 -0.133803 -2.135165 -1.652089 36 1 0 -1.794010 -2.674796 -1.327288 37 1 0 -0.424435 -3.511182 -0.570307 38 1 0 -0.985484 1.225383 -1.277926 39 1 0 -2.686366 0.083354 -2.517767 40 1 0 -5.988713 -1.269689 0.918499 41 1 0 -5.088756 -0.202631 -3.151990 42 1 0 -3.687235 2.035982 2.224057 43 1 0 3.095208 -1.209190 3.239885 44 1 0 -2.900757 4.328112 -1.165685 45 1 0 5.137239 -1.017340 2.241175 46 1 0 3.057554 -0.056061 -1.396291 47 1 0 7.264158 -0.319508 1.222268 48 1 0 5.204201 0.637753 -2.437812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454875 0.000000 3 F 8.771110 4.686017 0.000000 4 O 4.545639 4.266736 6.301765 0.000000 5 N 4.998334 3.468238 6.048737 2.944710 0.000000 6 N 2.562172 5.332742 8.687258 3.058258 4.821029 7 N 5.869783 4.596603 6.344605 2.787339 1.350837 8 N 7.094559 4.644456 5.845464 4.734560 2.188144 9 N 9.345233 12.817290 15.677243 9.421902 11.092415 10 C 3.815777 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373409 2.395721 3.814247 12 C 3.593728 2.916440 6.358539 2.409036 1.444788 13 C 4.998378 2.372116 4.137913 2.423563 2.826789 14 C 3.952748 4.110223 6.391103 2.829643 4.997052 15 C 1.749184 4.155664 7.834815 2.983037 4.293787 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233247 3.618393 3.615851 2.751131 3.589285 18 C 2.536737 6.255203 9.944589 4.298684 5.638638 19 C 6.554720 2.338541 2.347876 4.869175 4.354434 20 C 7.394371 4.115342 2.358425 4.140095 4.557671 21 C 5.883986 3.516143 5.730077 4.167393 1.340768 22 C 1.712529 6.013772 10.143943 5.040207 5.810420 23 C 7.505944 3.595314 1.342728 4.996781 4.854525 24 C 3.975737 7.623818 11.078841 5.079815 6.603849 25 C 7.016563 5.125605 6.190766 3.986438 2.087555 26 C 4.702765 8.726355 12.394303 6.453834 7.753084 27 C 4.966845 8.027563 10.984722 4.782849 6.664860 28 C 6.077140 9.994853 13.481765 7.370017 8.774296 29 C 6.285552 9.388494 12.191973 5.954165 7.825440 30 C 6.759513 10.294944 13.392419 7.158001 8.808879 31 C 8.184060 11.681306 14.638996 8.382229 10.048945 32 H 2.797434 2.360922 6.092903 3.311163 4.052529 33 H 3.241571 3.883419 7.410409 2.565922 2.075255 34 H 3.293312 2.292753 6.379815 3.357263 2.058590 35 H 4.400735 4.958607 6.931751 2.533447 5.181144 36 H 4.822410 3.917913 5.456436 3.125666 5.120325 37 H 3.893466 4.631722 7.088359 3.855000 5.911124 38 H 5.145148 4.566463 6.340631 0.976646 2.465612 39 H 6.426966 4.495221 4.501525 2.331782 3.832902 40 H 6.972904 2.577328 2.611570 5.841836 5.044320 41 H 8.347077 5.199730 2.601008 4.762146 5.369174 42 H 5.780771 3.093180 5.749161 4.832928 2.128632 43 H 2.449399 6.824896 11.106592 6.073511 6.613358 44 H 7.958251 6.126308 6.627495 4.578610 3.128740 45 H 4.435313 8.713666 12.651276 6.959310 8.009123 46 H 4.893348 7.393291 10.047552 3.846651 5.986812 47 H 6.780769 10.862230 14.484345 8.413365 9.692516 48 H 7.109455 9.856440 12.292756 6.111024 8.123585 6 7 8 9 10 6 N 0.000000 7 N 5.117067 0.000000 8 N 6.985201 2.255322 0.000000 9 N 7.602970 10.709037 12.825069 0.000000 10 C 3.191200 2.945111 4.383091 10.308074 0.000000 11 C 2.483680 4.439000 5.825802 10.025335 1.556552 12 C 3.571894 2.419616 3.596776 10.385188 1.549792 13 C 4.631427 3.311420 4.125832 11.733447 1.531780 14 C 3.005299 5.365021 6.865227 10.069470 2.546780 15 C 1.297568 4.891383 6.464191 8.861623 2.529188 16 C 5.501108 4.152257 4.297831 12.858925 2.570165 17 C 5.440792 3.592189 4.418227 12.085035 2.544930 18 C 1.375824 5.982569 7.793665 6.859205 4.382385 19 C 6.832222 5.042114 4.744782 14.146644 3.860734 20 C 6.783140 4.579431 4.853495 13.434332 3.840033 21 C 6.065445 2.199277 1.324117 12.360825 3.507277 22 C 2.314956 6.420910 7.943065 7.768023 4.753062 23 C 7.360814 5.196058 4.986813 14.384269 4.326840 24 C 2.448983 6.709323 8.678328 5.391741 5.484780 25 C 6.430936 1.323533 1.353615 11.832998 4.039372 26 C 3.734766 7.909830 9.799197 4.832231 6.781706 27 C 2.828002 6.495770 8.631932 4.832480 5.530453 28 C 4.870184 8.771817 10.743016 3.509818 7.876697 29 C 4.212111 7.515890 9.685754 3.509869 6.824033 30 C 5.063484 8.598248 10.693699 2.592090 7.897708 31 C 6.457879 9.732896 11.845717 1.163535 9.213941 32 H 3.327938 4.925409 5.933540 10.929995 2.141520 33 H 2.999315 2.717538 4.209055 9.418459 2.165571 34 H 4.022755 3.298842 3.917529 11.048370 2.202772 35 H 2.764368 5.292317 7.051406 9.268736 2.819079 36 H 4.039506 5.460193 6.747528 11.021550 2.763151 37 H 3.252142 6.374539 7.830150 10.137776 3.497059 38 H 3.752355 1.945285 4.033721 9.615240 1.929745 39 H 5.199039 3.496121 4.751777 11.357860 2.709179 40 H 7.576647 5.867184 5.274217 15.005321 4.724260 41 H 7.518817 5.168793 5.456910 13.820743 4.711589 42 H 6.403064 3.227062 2.154179 12.973187 3.908239 43 H 3.358837 7.255786 8.682533 7.738178 5.766160 44 H 7.142387 2.102567 2.149672 12.020120 4.873402 45 H 4.093864 8.330756 10.071726 5.636194 7.082054 46 H 2.452286 5.728123 7.917330 5.653432 4.738498 47 H 5.836965 9.733122 11.645966 3.491050 8.862079 48 H 4.845907 7.644583 9.863751 3.491083 7.148713 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060891 0.000000 15 C 1.502808 2.892031 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827784 4.486796 17 C 3.560863 3.635362 1.395886 3.611260 4.890552 18 C 3.665174 4.404005 5.861184 4.277683 2.217225 19 C 4.445691 4.370796 2.449857 4.851622 5.829164 20 C 4.740688 4.792127 2.440265 4.674925 6.151900 21 C 4.803754 2.523866 3.402050 5.991557 5.401026 22 C 3.912916 4.503718 6.154436 4.781120 2.437232 23 C 5.074299 5.062672 2.795197 5.183395 6.522050 24 C 4.924530 5.527631 6.982579 5.318026 3.578027 25 C 5.570234 3.465695 4.006463 6.469732 6.135880 26 C 6.153963 6.680181 8.288255 6.583074 4.722117 27 C 5.200634 5.763077 6.971268 5.365745 4.115760 28 C 7.344215 7.806976 9.382603 7.655720 5.970264 29 C 6.562244 7.035227 8.236703 6.632443 5.501279 30 C 7.522309 7.964463 9.362826 7.679842 6.298498 31 C 8.895472 9.287186 10.656598 8.982918 7.708695 32 H 1.094783 2.806548 2.638642 2.154765 2.114112 33 H 2.845089 1.092472 3.455590 4.187980 2.617993 34 H 2.745416 1.088793 2.861043 4.219342 3.076904 35 H 2.163962 4.187656 3.522275 1.090995 2.739824 36 H 2.169373 4.235437 2.686736 1.093193 3.442199 37 H 2.165092 4.704682 4.007921 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786058 3.728871 39 H 3.745914 3.881396 2.131158 3.614597 4.907353 40 H 5.161782 5.049964 3.426966 5.636445 6.479498 41 H 5.623864 5.704642 3.426534 5.379732 7.006987 42 H 4.969406 2.862399 3.711507 6.238379 5.568264 43 H 4.949662 5.364068 7.153251 5.830698 3.498206 44 H 6.419488 4.448443 4.798522 7.183220 6.978369 45 H 6.339653 6.867035 8.569990 6.883395 4.849160 46 H 4.546919 5.148339 6.111367 4.615912 3.708975 47 H 8.285553 8.718878 10.374729 8.627700 6.868258 48 H 7.027532 7.462860 8.476372 6.967842 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620446 6.751667 0.000000 19 C 1.385825 2.786133 7.983547 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439787 4.090470 6.840323 4.147250 4.709969 22 C 6.648508 7.243152 1.373373 8.011348 8.523833 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880886 7.709710 1.467739 9.232355 9.085537 25 C 4.602852 4.080711 7.279537 5.198138 4.728725 26 C 9.106618 9.076535 2.508201 10.473386 10.449395 27 C 8.053438 7.460779 2.478558 9.350518 8.835493 28 C 10.292965 10.057097 3.777477 11.649488 11.440000 29 C 9.369727 8.619474 3.758539 10.646543 9.979854 30 C 10.414139 9.856160 4.267155 11.731516 11.230772 31 C 11.753727 11.065004 5.695684 13.054170 12.426688 32 H 2.755104 3.856968 4.315350 3.989154 4.830252 33 H 4.123338 4.468700 3.612757 5.446804 5.718626 34 H 2.909170 4.161243 4.713629 4.189132 5.156046 35 H 4.550909 3.809526 4.075186 5.572599 4.968495 36 H 3.362224 2.986496 5.339824 4.149031 3.837178 37 H 4.552823 4.616813 4.323541 5.521905 5.572779 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524323 3.870426 2.149189 40 H 2.154289 3.869942 8.651543 1.083857 3.414797 41 H 3.846535 2.167049 8.857360 3.404489 1.084607 42 H 3.347953 4.591117 7.109884 3.980615 5.090027 43 H 7.567312 8.279002 2.219688 8.921911 9.548425 44 H 5.483619 4.605680 7.994926 5.958340 5.140051 45 H 9.245785 9.484202 2.740928 10.618022 10.833706 46 H 7.274597 6.488009 2.666022 8.525476 7.850861 47 H 11.234326 11.094267 4.655302 12.600678 12.476546 48 H 9.697022 8.688899 4.628180 10.915260 10.011797 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711882 8.835077 0.000000 24 C 7.860214 2.536350 9.745358 0.000000 25 C 2.089820 7.649739 5.229711 8.000282 0.000000 26 C 8.956396 3.029933 11.059105 1.403614 9.169588 27 C 7.983191 3.768196 9.669893 1.403619 7.768573 28 C 10.003431 4.411563 12.148239 2.425141 10.004797 29 C 9.139053 4.951282 10.892420 2.426003 8.733048 30 C 10.088615 5.212552 12.075856 2.799651 9.808920 31 C 11.323961 6.617405 13.335202 4.228207 10.894783 32 H 4.797839 4.233773 4.857109 5.688928 5.924602 33 H 3.247298 3.775268 6.101368 4.631260 3.889945 34 H 2.645779 4.497511 5.139779 5.981706 4.132600 35 H 6.304795 4.871534 5.719354 4.864114 6.452120 36 H 5.961832 5.803187 4.322947 6.375269 6.415483 37 H 6.876177 4.697766 5.948904 5.370396 7.496876 38 H 3.671117 5.579687 5.075997 5.536526 3.129238 39 H 4.554452 7.206523 3.375028 7.309970 4.103382 40 H 4.637610 8.530740 2.164087 9.965439 5.932719 41 H 5.520008 9.390060 2.146722 9.746107 5.204133 42 H 1.080769 6.922515 4.803391 8.247777 3.149717 43 H 7.584388 1.081201 9.807966 2.945855 8.443406 44 H 3.135163 8.478635 5.778288 8.578880 1.081215 45 H 9.135379 2.738636 11.322594 2.164555 9.573059 46 H 7.325154 4.028998 8.748649 2.148144 7.001327 47 H 10.886296 5.076643 13.148503 3.409853 10.947123 48 H 9.441375 5.892843 11.027370 3.411068 8.806532 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810333 6.134392 8.076453 7.512754 8.386288 33 H 5.731802 4.911117 6.825714 6.150364 7.008230 34 H 7.024741 6.428091 8.244564 7.740959 8.563134 35 H 6.187779 4.660784 7.125644 5.841418 6.979744 36 H 7.661133 6.340320 8.715501 7.574351 8.680335 37 H 6.510395 5.573769 7.606914 6.818033 7.743767 38 H 6.874854 5.163844 7.721992 6.239857 7.448462 39 H 8.704056 6.881573 9.575419 7.946321 9.241483 40 H 11.149974 10.190633 12.375474 11.514703 12.545640 41 H 11.133060 9.363932 12.047890 10.426385 11.729318 42 H 9.279305 8.531138 10.408272 9.744946 10.622526 43 H 2.927579 4.311148 4.259460 5.312243 5.292637 44 H 9.750861 8.196818 10.477783 9.042804 10.155941 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323101 3.301015 0.000000 34 H 9.926081 2.578043 1.778475 0.000000 35 H 8.219000 3.061664 4.289497 4.727679 0.000000 36 H 9.955243 2.501202 4.743094 4.520059 1.775665 37 H 9.049628 2.483880 4.905982 4.855764 1.774301 38 H 8.613649 4.033235 2.566671 3.473944 3.486924 39 H 10.381232 4.310306 4.507690 4.621309 3.490960 40 H 13.895287 4.521079 6.125993 4.662537 6.452669 41 H 12.859431 5.808503 6.569962 6.159499 5.525934 42 H 11.905695 4.726889 3.641065 2.544243 6.711919 43 H 6.626663 5.172336 4.590745 5.263000 5.934253 44 H 11.147480 6.857700 4.779904 5.184215 7.047452 45 H 4.583085 6.842666 5.943467 7.047647 6.647625 46 H 4.597652 5.563015 4.412941 5.915844 3.817442 47 H 2.673696 8.957247 7.720624 9.090500 8.141766 48 H 2.673388 8.041578 6.637027 8.267124 6.066360 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983409 4.821882 0.000000 39 H 3.133836 4.672217 2.394668 0.000000 40 H 4.961191 6.180778 6.006827 4.954205 0.000000 41 H 4.505162 6.274351 4.731615 2.501101 4.303187 42 H 6.195787 7.016078 4.496711 5.224882 4.234234 43 H 6.849199 5.674912 6.556662 8.261224 9.376039 44 H 7.091666 8.242644 3.647985 4.460052 6.724186 45 H 7.970150 6.712369 7.409562 9.223223 11.207138 46 H 5.513639 4.974370 4.242908 5.854038 9.416267 47 H 9.700414 8.515549 8.757525 10.637813 13.290361 48 H 7.821842 7.237595 6.324780 7.910423 11.839952 41 42 43 44 45 41 H 0.000000 42 H 5.989786 0.000000 43 H 10.432953 7.587132 0.000000 44 H 5.409287 4.166865 9.274824 0.000000 45 H 11.589691 9.337794 2.281254 10.236695 0.000000 46 H 8.334646 7.935726 4.777578 7.401056 4.298872 47 H 13.105047 11.246551 4.716190 11.429268 2.459456 48 H 10.351872 10.136355 6.332085 8.995965 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628040 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1766993235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1224404132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 601. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1591 762. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2435 696. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001212 -0.000001774 -0.000001542 2 9 0.000000816 -0.000001193 0.000000988 3 9 -0.000000674 0.000000879 0.000002701 4 8 -0.000000620 0.000000759 0.000000471 5 7 0.000000446 -0.000000635 0.000002196 6 7 0.000000159 -0.000000156 -0.000001388 7 7 -0.000000216 0.000000182 0.000002642 8 7 0.000000256 -0.000000323 0.000003924 9 7 -0.000000756 0.000001254 -0.000003428 10 6 0.000000077 -0.000000031 0.000000702 11 6 0.000000190 -0.000000108 -0.000000559 12 6 0.000000513 -0.000000690 0.000001182 13 6 -0.000000136 0.000000316 0.000001037 14 6 -0.000000359 0.000000486 -0.000001296 15 6 0.000000427 -0.000000608 -0.000000995 16 6 0.000000202 -0.000000421 0.000001560 17 6 -0.000000897 0.000001115 0.000001410 18 6 0.000000440 -0.000000738 -0.000001862 19 6 0.000000079 -0.000000170 0.000001857 20 6 -0.000001022 0.000001310 0.000002050 21 6 0.000000664 -0.000000893 0.000003206 22 6 0.000001205 -0.000001550 -0.000001864 23 6 -0.000000472 0.000000742 0.000002068 24 6 0.000000277 -0.000000307 -0.000002189 25 6 -0.000000269 0.000000120 0.000003897 26 6 0.000000703 -0.000000762 -0.000002803 27 6 -0.000000369 0.000000641 -0.000002015 28 6 0.000000298 -0.000000362 -0.000003200 29 6 -0.000000521 0.000000964 -0.000002108 30 6 -0.000000201 0.000000548 -0.000002906 31 6 -0.000000903 0.000000804 -0.000002979 32 1 0.000000533 -0.000000736 -0.000000576 33 1 0.000000536 -0.000000786 0.000000891 34 1 0.000000908 -0.000001379 0.000001091 35 1 -0.000000738 0.000001077 -0.000001307 36 1 -0.000000593 0.000000836 -0.000000899 37 1 -0.000000226 0.000000359 -0.000002078 38 1 -0.000000595 0.000000836 0.000001312 39 1 -0.000001131 0.000001606 0.000001359 40 1 0.000000452 -0.000000681 0.000002011 41 1 -0.000001458 0.000001995 0.000002288 42 1 0.000000979 -0.000001512 0.000003149 43 1 0.000001572 -0.000002095 -0.000002219 44 1 -0.000000572 0.000000692 0.000004235 45 1 0.000001045 -0.000001464 -0.000003024 46 1 -0.000000648 0.000000950 -0.000001430 47 1 0.000000555 -0.000000757 -0.000003584 48 1 -0.000001168 0.000001660 -0.000001974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004235 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000046 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= 5.28D-11 DEPred=-4.41D-12 R=-1.20D+01 Trust test=-1.20D+01 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-4.22400713D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -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 0.000343 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.735500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632945 2.627156 2 9 0 -3.562639 -1.018292 1.751377 3 9 0 -6.953624 -0.906244 -1.480869 4 8 0 -0.769911 0.275691 -1.203504 5 7 0 -2.138923 1.986191 0.764062 6 7 0 1.556360 -1.068373 0.257617 7 7 0 -1.855369 2.696707 -0.349277 8 7 0 -3.726524 3.486170 0.631541 9 7 0 8.613709 0.927807 -1.745941 10 6 0 -1.497853 -0.216119 -0.101708 11 6 0 -0.873063 -1.582487 0.305143 12 6 0 -1.381957 0.793742 1.068166 13 6 0 -2.971754 -0.418653 -0.466330 14 6 0 -0.802278 -2.536203 -0.888773 15 6 0 0.489345 -1.405885 0.914312 16 6 0 -3.934341 -0.803524 0.467706 17 6 0 -3.417787 -0.208121 -1.772174 18 6 0 2.655953 -0.964160 1.077936 19 6 0 -5.274489 -0.974038 0.158775 20 6 0 -4.752340 -0.368046 -2.134216 21 6 0 -3.261055 2.458902 1.325331 22 6 0 2.411908 -1.233604 2.402321 23 6 0 -5.660345 -0.748613 -1.156059 24 6 0 3.943096 -0.572114 0.491573 25 6 0 -2.836241 3.584665 -0.383333 26 6 0 5.139612 -0.645053 1.221753 27 6 0 3.982968 -0.109266 -0.832938 28 6 0 6.342527 -0.258829 0.652485 29 6 0 5.180499 0.278118 -1.414058 30 6 0 6.367927 0.206294 -0.671319 31 6 0 7.605660 0.603777 -1.263597 32 1 0 -1.531026 -2.008847 1.069245 33 1 0 -0.331464 1.063776 1.198716 34 1 0 -1.765580 0.383498 2.000905 35 1 0 -0.133811 -2.135222 -1.652079 36 1 0 -1.794027 -2.674827 -1.327279 37 1 0 -0.424467 -3.511222 -0.570281 38 1 0 -0.985477 1.225336 -1.277971 39 1 0 -2.686382 0.083302 -2.517777 40 1 0 -5.988714 -1.269635 0.918546 41 1 0 -5.088784 -0.202662 -3.151971 42 1 0 -3.687162 2.036043 2.224044 43 1 0 3.095208 -1.209251 3.239879 44 1 0 -2.900702 4.328096 -1.165754 45 1 0 5.137243 -1.017472 2.241134 46 1 0 3.057519 -0.055932 -1.396240 47 1 0 7.264156 -0.319587 1.222247 48 1 0 5.204158 0.637935 -2.437743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454871 0.000000 3 F 8.771106 4.686017 0.000000 4 O 4.545668 4.266737 6.301763 0.000000 5 N 4.998367 3.468238 6.048739 2.944710 0.000000 6 N 2.562171 5.332727 8.687258 3.058254 4.820992 7 N 5.869822 4.596601 6.344601 2.787335 1.350837 8 N 7.094590 4.644467 5.845490 4.734567 2.188144 9 N 9.345229 12.817253 15.677240 9.421880 11.092312 10 C 3.815795 2.888035 5.669550 1.409160 2.451672 11 C 2.840280 3.105435 6.373411 2.395722 3.814246 12 C 3.593760 2.916440 6.358539 2.409037 1.444788 13 C 4.998386 2.372117 4.137913 2.423562 2.826791 14 C 3.952732 4.110236 6.391119 2.829639 4.997053 15 C 1.749183 4.155656 7.834815 2.983047 4.293781 16 C 5.235003 1.353550 3.594936 3.737816 3.330745 17 C 6.233256 3.618393 3.615851 2.751128 3.589288 18 C 2.536736 6.255185 9.944587 4.298691 5.638611 19 C 6.554716 2.338541 2.347876 4.869174 4.354435 20 C 7.394375 4.115342 2.358425 4.140093 4.557674 21 C 5.884014 3.516155 5.730099 4.167399 1.340768 22 C 1.712529 6.013759 10.143940 5.040230 5.810425 23 C 7.505943 3.595314 1.342728 4.996779 4.854527 24 C 3.975737 7.623794 11.078839 5.079812 6.603797 25 C 7.016599 5.125608 6.190775 3.986441 2.087555 26 C 4.702764 8.726338 12.394303 6.453844 7.753064 27 C 4.966843 8.027527 10.984718 4.782820 6.664751 28 C 6.077139 9.994831 13.481765 7.370019 8.774256 29 C 6.285549 9.388456 12.191969 5.954134 7.825322 30 C 6.759510 10.294911 13.392417 7.157986 8.808794 31 C 8.184057 11.681270 14.638993 8.382210 10.048850 32 H 2.797429 2.360922 6.092897 3.311163 4.052531 33 H 3.241612 3.883418 7.410409 2.565926 2.075255 34 H 3.293337 2.292749 6.379811 3.357263 2.058590 35 H 4.400718 4.958620 6.931779 2.533446 5.181145 36 H 4.822398 3.917935 5.456456 3.125651 5.120327 37 H 3.893437 4.631729 7.088369 3.854999 5.911124 38 H 5.145181 4.566462 6.340629 0.976647 2.465611 39 H 6.426978 4.495221 4.501526 2.331778 3.832905 40 H 6.972896 2.577328 2.611570 5.841835 5.044319 41 H 8.347082 5.199730 2.601008 4.762143 5.369178 42 H 5.780793 3.093200 5.749192 4.832937 2.128633 43 H 2.449401 6.824883 11.106588 6.073537 6.613369 44 H 7.958289 6.126310 6.627502 4.578611 3.128740 45 H 4.435312 8.713657 12.651275 6.959330 8.009141 46 H 4.893346 7.393248 10.047546 3.846602 5.986667 47 H 6.780768 10.862212 14.484346 8.413373 9.692494 48 H 7.109451 9.856396 12.292752 6.110979 8.123435 6 7 8 9 10 6 N 0.000000 7 N 5.117034 0.000000 8 N 6.985166 2.255322 0.000000 9 N 7.602970 10.708934 12.824936 0.000000 10 C 3.191186 2.945108 4.383101 10.308043 0.000000 11 C 2.483681 4.438997 5.825810 10.025337 1.556551 12 C 3.571857 2.419616 3.596777 10.385110 1.549792 13 C 4.631419 3.311417 4.125851 11.733427 1.531781 14 C 3.005313 5.365017 6.865242 10.069504 2.546780 15 C 1.297569 4.891381 6.464187 8.861623 2.529189 16 C 5.501098 4.152253 4.297849 12.858900 2.570166 17 C 5.440792 3.592187 4.418252 12.085029 2.544930 18 C 1.375824 5.982551 7.793634 6.859204 4.382378 19 C 6.832216 5.042109 4.744803 14.146625 3.860735 20 C 6.783142 4.579428 4.853524 13.434331 3.840034 21 C 6.065407 2.199277 1.324118 12.360704 3.507286 22 C 2.314956 6.420926 7.943065 7.768019 4.753069 23 C 7.360812 5.196053 4.986839 14.384261 4.326840 24 C 2.448983 6.709278 8.678268 5.391740 5.484764 25 C 6.430904 1.323533 1.353615 11.832876 4.039376 26 C 3.734763 7.909820 9.799169 4.832231 6.781701 27 C 2.828007 6.495659 8.631809 4.832479 5.530417 28 C 4.870182 8.771785 10.742962 3.509818 7.876686 29 C 4.212115 7.515768 9.685614 3.509868 6.823996 30 C 5.063485 8.598166 10.693595 2.592090 7.897682 31 C 6.457880 9.732801 11.845596 1.163535 9.213912 32 H 3.327940 4.925408 5.933550 10.929998 2.141519 33 H 2.999268 2.717542 4.209051 9.418366 2.165571 34 H 4.022719 3.298841 3.917529 11.048293 2.202770 35 H 2.764378 5.292315 7.051423 9.268768 2.819082 36 H 4.039515 5.460186 6.747548 11.021580 2.763149 37 H 3.252169 6.374536 7.830163 10.137839 3.497059 38 H 3.752341 1.945281 4.033726 9.615191 1.929745 39 H 5.199041 3.496120 4.751800 11.357860 2.709178 40 H 7.576640 5.867179 5.274235 15.005299 4.724261 41 H 7.518821 5.168791 5.456940 13.820752 4.711589 42 H 6.403027 3.227062 2.154179 12.973065 3.908252 43 H 3.358837 7.255809 8.682536 7.738170 5.766170 44 H 7.142356 2.102566 2.149672 12.019994 4.873404 45 H 4.093857 8.330786 10.071741 5.636195 7.082061 46 H 2.452296 5.727968 7.917173 5.653430 4.738448 47 H 5.836962 9.733111 11.645933 3.491050 8.862074 48 H 4.845914 7.644420 9.863571 3.491082 7.148666 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905659 3.060899 0.000000 15 C 1.502808 2.892024 3.854868 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827798 4.486791 17 C 3.560863 3.635363 1.395886 3.611268 4.890555 18 C 3.665173 4.403979 5.861179 4.277689 2.217225 19 C 4.445693 4.370795 2.449857 4.851638 5.829161 20 C 4.740688 4.792128 2.440265 4.674936 6.151902 21 C 4.803760 2.523867 3.402068 5.991571 5.401020 22 C 3.912916 4.503722 6.154439 4.781114 2.437232 23 C 5.074300 5.062672 2.795197 5.183410 6.522050 24 C 4.924530 5.527586 6.982569 5.318042 3.578027 25 C 5.570236 3.465695 4.006471 6.469738 6.135878 26 C 6.153959 6.680163 8.288252 6.583071 4.722114 27 C 5.200639 5.762988 6.971246 5.365792 4.115763 28 C 7.344213 7.806942 9.382596 7.655726 5.970262 29 C 6.562249 7.035135 8.236680 6.632491 5.501281 30 C 7.522311 7.964396 9.362810 7.679871 6.298498 31 C 8.895473 9.287113 10.656579 8.982950 7.708695 32 H 1.094783 2.806552 2.638637 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187975 2.617984 34 H 2.745413 1.088793 2.861040 4.219342 3.076892 35 H 2.163962 4.187653 3.522291 1.090995 2.739821 36 H 2.169374 4.235438 2.686744 1.093193 3.442199 37 H 2.165093 4.704680 4.007924 1.093087 2.733407 38 H 3.225331 2.418228 2.703101 3.786055 3.728878 39 H 3.745912 3.881396 2.131157 3.614597 4.907357 40 H 5.161784 5.049963 3.426966 5.636463 6.479493 41 H 5.623865 5.704642 3.426534 5.379741 7.006991 42 H 4.969416 2.862401 3.711530 6.238400 5.568257 43 H 4.949662 5.364077 7.153255 5.830692 3.498206 44 H 6.419489 4.448443 4.798528 7.183224 6.978369 45 H 6.339645 6.867046 8.569993 6.883370 4.849153 46 H 4.546928 5.148222 6.111336 4.615983 3.708981 47 H 8.285550 8.718859 10.374727 8.627696 6.868255 48 H 7.027540 7.462746 8.476342 6.967907 6.135384 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620436 6.751670 0.000000 19 C 1.385825 2.786133 7.983538 0.000000 20 C 2.762022 1.392007 8.096671 2.428512 0.000000 21 C 3.439805 4.090491 6.840289 4.147269 4.709993 22 C 6.648502 7.243160 1.373373 8.011341 8.523838 23 C 2.370384 2.387634 8.613827 1.388700 1.387839 24 C 7.880872 7.709711 1.467739 9.232344 9.085539 25 C 4.602858 4.080724 7.279514 5.198145 4.728737 26 C 9.106609 9.076540 2.508201 10.473378 10.449400 27 C 8.053413 7.460771 2.478559 9.350500 8.835491 28 C 10.292952 10.057100 3.777476 11.649478 11.440005 29 C 9.369701 8.619466 3.758539 10.646524 9.979852 30 C 10.414118 9.856156 4.267154 11.731500 11.230773 31 C 11.753703 11.064999 5.695683 13.054152 12.426688 32 H 2.755101 3.856960 4.315350 3.989149 4.830244 33 H 4.123337 4.468702 3.612725 5.446803 5.718627 34 H 2.909165 4.161241 4.713599 4.189128 5.156043 35 H 4.550928 3.809546 4.075188 5.572622 4.968519 36 H 3.362245 2.986497 5.339829 4.149055 3.837186 37 H 4.552830 4.616816 4.323556 5.521915 5.572785 38 H 3.982394 2.866211 4.858416 5.029623 4.178669 39 H 3.355141 1.084345 6.524330 3.870426 2.149190 40 H 2.154289 3.869942 8.651531 1.083857 3.414797 41 H 3.846536 2.167049 8.857367 3.404489 1.084607 42 H 3.347979 4.591143 7.109846 3.980645 5.090057 43 H 7.567306 8.279012 2.219687 8.921904 9.548431 44 H 5.483623 4.605691 7.994907 5.958344 5.140062 45 H 9.245781 9.484210 2.740926 10.618017 10.833712 46 H 7.274566 6.487995 2.666023 8.525454 7.850855 47 H 11.234316 11.094272 4.655301 12.600671 12.476553 48 H 9.696990 8.688885 4.628180 10.915237 10.011792 21 22 23 24 25 21 C 0.000000 22 C 6.853978 0.000000 23 C 4.711904 8.835075 0.000000 24 C 7.860153 2.536349 9.745354 0.000000 25 C 2.089819 7.649749 5.229720 8.000231 0.000000 26 C 8.956365 3.029934 11.059104 1.403614 9.169572 27 C 7.983075 3.768192 9.669884 1.403619 7.768455 28 C 10.003378 4.411562 12.148237 2.425141 10.004756 29 C 9.138923 4.951277 10.892412 2.426002 8.732913 30 C 10.088516 5.212548 12.075850 2.799650 9.808825 31 C 11.323848 6.617400 13.335195 4.228205 10.894671 32 H 4.797850 4.233772 4.857103 5.688929 5.924606 33 H 3.247293 3.775277 6.101368 4.631204 3.889945 34 H 2.645779 4.497506 5.139775 5.981660 4.132599 35 H 6.304808 4.871526 5.719380 4.864126 6.452129 36 H 5.961852 5.803183 4.322966 6.375281 6.415489 37 H 6.876188 4.697758 5.948913 5.370428 7.496881 38 H 3.671120 5.579710 5.075995 5.536510 3.129240 39 H 4.554470 7.206537 3.375028 7.309975 4.103395 40 H 4.637627 8.530729 2.164087 9.965424 5.932723 41 H 5.520032 9.390068 2.146722 9.746115 5.204148 42 H 1.080769 6.922502 4.803421 8.247714 3.149716 43 H 7.584386 1.081201 9.807965 2.945852 8.443423 44 H 3.135163 8.478649 5.778296 8.578832 1.081215 45 H 9.135387 2.738640 11.322594 2.164555 9.573085 46 H 7.325007 4.028994 8.748638 2.148145 7.001167 47 H 10.886262 5.076644 13.148503 3.409852 10.947104 48 H 9.441212 5.892838 11.027360 3.411068 8.806352 26 27 28 29 30 26 C 0.000000 27 C 2.417985 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451550 1.428555 32 H 6.810330 6.134398 8.076452 7.512760 8.386291 33 H 5.731780 4.911005 6.825673 6.150251 7.008149 34 H 7.024718 6.428008 8.244526 7.740871 8.563067 35 H 6.187770 4.660833 7.125645 5.841468 6.979770 36 H 7.661129 6.340359 8.715505 7.574393 8.680359 37 H 6.510398 5.573848 7.606933 6.818115 7.743820 38 H 6.874859 5.163784 7.721985 6.239792 7.448424 39 H 8.704066 6.881569 9.575427 7.946318 9.241485 40 H 11.149962 10.190613 12.375460 11.514681 12.545621 41 H 11.133070 9.363937 12.047900 10.426392 11.729326 42 H 9.279267 8.531025 10.408213 9.744819 10.622426 43 H 2.927582 4.311139 4.259459 5.312234 5.292629 44 H 9.750848 8.196698 10.477746 9.042665 10.155845 45 H 1.085283 3.406921 2.133555 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323012 3.301019 0.000000 34 H 9.926008 2.578046 1.778475 0.000000 35 H 8.219030 3.061664 4.289487 4.727676 0.000000 36 H 9.955271 2.501205 4.743090 4.520063 1.775665 37 H 9.049688 2.483878 4.905977 4.855762 1.774301 38 H 8.613605 4.033235 2.566674 3.473943 3.486925 39 H 10.381233 4.310297 4.507692 4.621307 3.490975 40 H 13.895266 4.521076 6.125992 4.662532 6.452693 41 H 12.859440 5.808495 6.569965 6.159496 5.525959 42 H 11.905582 4.726905 3.641059 2.544244 6.711937 43 H 6.626654 5.172335 4.590760 5.263000 5.934243 44 H 11.147366 6.857702 4.779904 5.184215 7.047459 45 H 4.583086 6.842658 5.943483 7.047652 6.647593 46 H 4.597651 5.563024 4.412794 5.915740 3.817524 47 H 2.673696 8.957245 7.720602 9.090477 8.141756 48 H 2.673387 8.041587 6.636889 8.267017 6.066430 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983398 4.821881 0.000000 39 H 3.133825 4.672216 2.394668 0.000000 40 H 4.961218 6.180789 6.006825 4.954205 0.000000 41 H 4.505166 6.274356 4.731615 2.501102 4.303187 42 H 6.195818 7.016095 4.496717 5.224904 4.234262 43 H 6.849195 5.674901 6.556689 8.261239 9.376026 44 H 7.091668 8.242647 3.647985 4.460064 6.724189 45 H 7.970126 6.712337 7.409588 9.223235 11.207129 46 H 5.513699 4.974482 4.242812 5.854027 9.416243 47 H 9.700408 8.515552 8.757530 10.637824 13.290349 48 H 7.821900 7.237702 6.324689 7.910414 11.839927 41 42 43 44 45 41 H 0.000000 42 H 5.989815 0.000000 43 H 10.432962 7.587121 0.000000 44 H 5.409300 4.166864 9.274845 0.000000 45 H 11.589699 9.337793 2.281267 10.236726 0.000000 46 H 8.334649 7.935587 4.777568 7.400894 4.298872 47 H 13.105059 11.246509 4.716192 11.429254 2.459458 48 H 10.351878 10.136200 6.332073 8.995777 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865691 0.0628046 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1774143584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1231555124 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2421 763. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001334 -0.000001642 -0.000001145 2 9 0.000000888 -0.000001216 0.000001074 3 9 -0.000000673 0.000000897 0.000002661 4 8 -0.000000434 0.000000793 0.000000751 5 7 0.000000288 -0.000000372 0.000002527 6 7 0.000000058 -0.000000175 -0.000001417 7 7 -0.000000251 0.000000245 0.000002766 8 7 0.000000295 -0.000000633 0.000004265 9 7 -0.000000826 0.000001219 -0.000003375 10 6 -0.000000235 0.000000180 0.000000380 11 6 0.000000179 -0.000000455 -0.000000673 12 6 0.000000466 -0.000000825 0.000001242 13 6 -0.000000313 0.000000142 0.000001362 14 6 -0.000000416 0.000000724 -0.000001192 15 6 0.000000509 -0.000000634 -0.000001398 16 6 0.000000341 -0.000000265 0.000000999 17 6 -0.000000710 0.000001111 0.000001591 18 6 0.000000727 -0.000000609 -0.000001779 19 6 0.000000079 -0.000000184 0.000001840 20 6 -0.000000902 0.000001387 0.000001938 21 6 0.000000462 -0.000000996 0.000003114 22 6 0.000001039 -0.000001609 -0.000002031 23 6 -0.000000622 0.000000576 0.000002378 24 6 0.000000124 -0.000000280 -0.000002215 25 6 -0.000000034 0.000000310 0.000003333 26 6 0.000000447 -0.000000772 -0.000002767 27 6 -0.000000381 0.000000473 -0.000001752 28 6 0.000000385 -0.000000330 -0.000003143 29 6 -0.000000752 0.000000989 -0.000002319 30 6 -0.000000331 0.000000456 -0.000002703 31 6 -0.000000390 0.000000933 -0.000003242 32 1 0.000000516 -0.000000727 -0.000000576 33 1 0.000000598 -0.000000850 0.000000861 34 1 0.000001010 -0.000001291 0.000001137 35 1 -0.000000745 0.000001054 -0.000001325 36 1 -0.000000573 0.000000841 -0.000000880 37 1 -0.000000203 0.000000340 -0.000002086 38 1 -0.000000607 0.000000768 0.000001265 39 1 -0.000001237 0.000001611 0.000001301 40 1 0.000000454 -0.000000682 0.000001979 41 1 -0.000001465 0.000002009 0.000002266 42 1 0.000001106 -0.000001550 0.000003038 43 1 0.000001477 -0.000002143 -0.000002208 44 1 -0.000000614 0.000000770 0.000004234 45 1 0.000001105 -0.000001397 -0.000003082 46 1 -0.000000654 0.000000920 -0.000001447 47 1 0.000000597 -0.000000729 -0.000003571 48 1 -0.000001119 0.000001620 -0.000001978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004265 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000061 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= -2.68D-11 DEPred=-2.74D-11 R= 9.81D-01 Trust test= 9.81D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-6.79211238D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45017 0.54983 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 -0.00000 0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 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0.00000 0.00000 -0.00161 D96 3.13993 -0.00000 -0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 -0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13173 -0.00000 -0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 -0.00000 0.00000 -0.00000 0.02244 D103 0.00784 0.00000 -0.00000 0.00000 -0.00000 0.00783 D104 -3.12118 0.00000 -0.00000 0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 -0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D107 -0.00617 0.00000 0.00000 -0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 -0.00000 0.00000 3.13905 D109 -0.00426 -0.00000 0.00000 -0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 -0.00000 0.00000 3.12493 D112 -0.01042 0.00000 0.00000 -0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 -0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.879456D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632908 2.627161 2 9 0 -3.562645 -1.018310 1.751367 3 9 0 -6.953612 -0.906259 -1.480898 4 8 0 -0.769908 0.275719 -1.203485 5 7 0 -2.138947 1.986192 0.764087 6 7 0 1.556366 -1.068366 0.257616 7 7 0 -1.855388 2.696722 -0.349243 8 7 0 -3.726566 3.486150 0.631560 9 7 0 8.613728 0.927743 -1.745967 10 6 0 -1.497855 -0.216106 -0.101698 11 6 0 -0.873058 -1.582474 0.305144 12 6 0 -1.381972 0.793746 1.068185 13 6 0 -2.971752 -0.418647 -0.466331 14 6 0 -0.802268 -2.536181 -0.888779 15 6 0 0.489350 -1.405869 0.914313 16 6 0 -3.934342 -0.803534 0.467696 17 6 0 -3.417779 -0.208106 -1.772175 18 6 0 2.655959 -0.964146 1.077936 19 6 0 -5.274487 -0.974055 0.158755 20 6 0 -4.752329 -0.368038 -2.134226 21 6 0 -3.261092 2.458881 1.325347 22 6 0 2.411910 -1.233574 2.402324 23 6 0 -5.660337 -0.748621 -1.156078 24 6 0 3.943104 -0.572113 0.491569 25 6 0 -2.836272 3.584667 -0.383301 26 6 0 5.139615 -0.645021 1.221760 27 6 0 3.982983 -0.109311 -0.832957 28 6 0 6.342533 -0.258813 0.652486 29 6 0 5.180517 0.278056 -1.414083 30 6 0 6.367940 0.206263 -0.671334 31 6 0 7.605676 0.603728 -1.263618 32 1 0 -1.531018 -2.008843 1.069243 33 1 0 -0.331482 1.063787 1.198742 34 1 0 -1.765596 0.383492 2.000919 35 1 0 -0.133806 -2.135190 -1.652085 36 1 0 -1.794018 -2.674810 -1.327283 37 1 0 -0.424449 -3.511199 -0.570295 38 1 0 -0.985481 1.225362 -1.277946 39 1 0 -2.686373 0.083330 -2.517772 40 1 0 -5.988713 -1.269665 0.918520 41 1 0 -5.088768 -0.202646 -3.151982 42 1 0 -3.687204 2.036008 2.224050 43 1 0 3.095208 -1.209215 3.239883 44 1 0 -2.900733 4.328105 -1.165716 45 1 0 5.137242 -1.017403 2.241155 46 1 0 3.057538 -0.056000 -1.396267 47 1 0 7.264158 -0.319548 1.222257 48 1 0 5.204181 0.637837 -2.437780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545652 4.266736 6.301764 0.000000 5 N 4.998348 3.468238 6.048738 2.944710 0.000000 6 N 2.562172 5.332736 8.687257 3.058256 4.821013 7 N 5.869800 4.596602 6.344604 2.787337 1.350837 8 N 7.094572 4.644460 5.845474 4.734562 2.188144 9 N 9.345231 12.817274 15.677242 9.421892 11.092371 10 C 3.815784 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395721 3.814246 12 C 3.593742 2.916440 6.358539 2.409037 1.444788 13 C 4.998381 2.372116 4.137913 2.423562 2.826790 14 C 3.952741 4.110229 6.391110 2.829641 4.997052 15 C 1.749184 4.155661 7.834815 2.983041 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233251 3.618393 3.615851 2.751130 3.589286 18 C 2.536736 6.255196 9.944589 4.298687 5.638627 19 C 6.554718 2.338541 2.347876 4.869175 4.354434 20 C 7.394372 4.115342 2.358425 4.140094 4.557673 21 C 5.883998 3.516147 5.730085 4.167395 1.340768 22 C 1.712529 6.013766 10.143942 5.040217 5.810422 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623808 11.078840 5.079814 6.603827 25 C 7.016579 5.125606 6.190770 3.986439 2.087555 26 C 4.702765 8.726348 12.394303 6.453839 7.753077 27 C 4.966844 8.027547 10.984720 4.782836 6.664811 28 C 6.077139 9.994844 13.481765 7.370018 8.774280 29 C 6.285551 9.388477 12.191971 5.954151 7.825387 30 C 6.759511 10.294930 13.392418 7.157995 8.808842 31 C 8.184059 11.681290 14.638995 8.382221 10.048904 32 H 2.797432 2.360922 6.092900 3.311163 4.052530 33 H 3.241589 3.883418 7.410409 2.565924 2.075255 34 H 3.293323 2.292752 6.379813 3.357263 2.058590 35 H 4.400728 4.958612 6.931762 2.533446 5.181144 36 H 4.822405 3.917923 5.456444 3.125659 5.120326 37 H 3.893453 4.631726 7.088363 3.855000 5.911124 38 H 5.145162 4.566462 6.340630 0.976646 2.465612 39 H 6.426971 4.495221 4.501525 2.331780 3.832904 40 H 6.972901 2.577328 2.611570 5.841835 5.044319 41 H 8.347079 5.199730 2.601008 4.762145 5.369176 42 H 5.780781 3.093187 5.749173 4.832932 2.128633 43 H 2.449400 6.824890 11.106590 6.073522 6.613363 44 H 7.958268 6.126309 6.627498 4.578610 3.128740 45 H 4.435313 8.713663 12.651276 6.959319 8.009134 46 H 4.893347 7.393272 10.047549 3.846628 5.986746 47 H 6.780769 10.862222 14.484345 8.413369 9.692509 48 H 7.109453 9.856420 12.292754 6.111003 8.123518 6 7 8 9 10 6 N 0.000000 7 N 5.117053 0.000000 8 N 6.985186 2.255322 0.000000 9 N 7.602970 10.708992 12.825012 0.000000 10 C 3.191194 2.945110 4.383095 10.308061 0.000000 11 C 2.483680 4.438999 5.825805 10.025335 1.556551 12 C 3.571878 2.419616 3.596777 10.385154 1.549792 13 C 4.631424 3.311419 4.125839 11.733438 1.531781 14 C 3.005305 5.365019 6.865233 10.069485 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501104 4.152255 4.297838 12.858914 2.570165 17 C 5.440792 3.592189 4.418237 12.085032 2.544930 18 C 1.375824 5.982562 7.793652 6.859204 4.382382 19 C 6.832219 5.042112 4.744790 14.146636 3.860735 20 C 6.783141 4.579430 4.853507 13.434331 3.840033 21 C 6.065429 2.199277 1.324117 12.360773 3.507281 22 C 2.314956 6.420917 7.943065 7.768021 4.753065 23 C 7.360813 5.196057 4.986824 14.384265 4.326840 24 C 2.448983 6.709304 8.678302 5.391741 5.484773 25 C 6.430922 1.323533 1.353615 11.832945 4.039373 26 C 3.734764 7.909827 9.799187 4.832231 6.781704 27 C 2.828004 6.495720 8.631877 4.832480 5.530437 28 C 4.870183 8.771805 10.742995 3.509818 7.876693 29 C 4.212113 7.515836 9.685693 3.509869 6.824016 30 C 5.063484 8.598213 10.693655 2.592090 7.897697 31 C 6.457879 9.732854 11.845665 1.163535 9.213928 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999294 2.717540 4.209053 9.418418 2.165571 34 H 4.022739 3.298841 3.917529 11.048336 2.202771 35 H 2.764372 5.292316 7.051413 9.268750 2.819080 36 H 4.039510 5.460190 6.747536 11.021563 2.763150 37 H 3.252153 6.374538 7.830155 10.137803 3.497059 38 H 3.752349 1.945283 4.033723 9.615219 1.929745 39 H 5.199039 3.496122 4.751787 11.357860 2.709179 40 H 7.576644 5.867181 5.274224 15.005311 4.724261 41 H 7.518818 5.168793 5.456923 13.820747 4.711589 42 H 6.403048 3.227062 2.154179 12.973135 3.908244 43 H 3.358837 7.255796 8.682534 7.738174 5.766165 44 H 7.142374 2.102567 2.149672 12.020065 4.873403 45 H 4.093861 8.330772 10.071736 5.636195 7.082058 46 H 2.452291 5.728053 7.917258 5.653431 4.738476 47 H 5.836964 9.733119 11.645955 3.491050 8.862078 48 H 4.845910 7.644509 9.863670 3.491083 7.148691 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892028 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827790 4.486794 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403994 5.861182 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851629 5.829163 20 C 4.740688 4.792128 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402057 5.991562 5.401024 22 C 3.912916 4.503720 6.154437 4.781117 2.437232 23 C 5.074300 5.062672 2.795197 5.183402 6.522050 24 C 4.924530 5.527611 6.982575 5.318033 3.578027 25 C 5.570235 3.465695 4.006467 6.469735 6.135879 26 C 6.153961 6.680174 8.288254 6.583072 4.722116 27 C 5.200637 5.763037 6.971258 5.365766 4.115762 28 C 7.344214 7.806962 9.382600 7.655722 5.970263 29 C 6.562247 7.035186 8.236693 6.632465 5.501280 30 C 7.522310 7.964434 9.362819 7.679855 6.298498 31 C 8.895473 9.287154 10.656590 8.982932 7.708695 32 H 1.094783 2.806550 2.638640 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187978 2.617989 34 H 2.745414 1.088793 2.861042 4.219342 3.076899 35 H 2.163962 4.187655 3.522281 1.090995 2.739823 36 H 2.169374 4.235438 2.686739 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786057 3.728874 39 H 3.745913 3.881396 2.131157 3.614596 4.907355 40 H 5.161783 5.049963 3.426966 5.636453 6.479496 41 H 5.623864 5.704642 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711516 6.238387 5.568261 43 H 4.949662 5.364072 7.153252 5.830695 3.498206 44 H 6.419489 4.448443 4.798524 7.183222 6.978369 45 H 6.339649 6.867042 8.569992 6.883382 4.849156 46 H 4.546923 5.148285 6.111353 4.615945 3.708978 47 H 8.285551 8.718871 10.374728 8.627698 6.868257 48 H 7.027535 7.462809 8.476358 6.967871 6.135381 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620442 6.751668 0.000000 19 C 1.385825 2.786133 7.983543 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090478 6.840309 4.147257 4.709979 22 C 6.648506 7.243155 1.373373 8.011345 8.523835 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880880 7.709710 1.467739 9.232351 9.085538 25 C 4.602854 4.080717 7.279527 5.198141 4.728730 26 C 9.106614 9.076537 2.508201 10.473383 10.449398 27 C 8.053427 7.460776 2.478558 9.350510 8.835492 28 C 10.292959 10.057099 3.777476 11.649484 11.440002 29 C 9.369716 8.619470 3.758539 10.646535 9.979853 30 C 10.414129 9.856158 4.267155 11.731509 11.230773 31 C 11.753717 11.065002 5.695683 13.054162 12.426688 32 H 2.755103 3.856964 4.315350 3.989152 4.830248 33 H 4.123338 4.468701 3.612743 5.446804 5.718626 34 H 2.909168 4.161242 4.713616 4.189131 5.156045 35 H 4.550917 3.809534 4.075187 5.572609 4.968504 36 H 3.362233 2.986496 5.339826 4.149041 3.837181 37 H 4.552826 4.616813 4.323547 5.521909 5.572781 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651538 1.083857 3.414797 41 H 3.846535 2.167049 8.857363 3.404489 1.084607 42 H 3.347962 4.591127 7.109868 3.980626 5.090039 43 H 7.567309 8.279006 2.219687 8.921908 9.548427 44 H 5.483621 4.605685 7.994918 5.958341 5.140056 45 H 9.245784 9.484206 2.740927 10.618020 10.833709 46 H 7.274583 6.488002 2.666022 8.525466 7.850858 47 H 11.234322 11.094269 4.655302 12.600676 12.476549 48 H 9.697007 8.688892 4.628180 10.915250 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711891 8.835076 0.000000 24 C 7.860188 2.536349 9.745356 0.000000 25 C 2.089819 7.649743 5.229715 8.000260 0.000000 26 C 8.956384 3.029933 11.059105 1.403614 9.169583 27 C 7.983140 3.768194 9.669889 1.403619 7.768520 28 C 10.003410 4.411562 12.148238 2.425141 10.004781 29 C 9.138995 4.951279 10.892417 2.426003 8.732988 30 C 10.088572 5.212550 12.075853 2.799651 9.808879 31 C 11.323913 6.617403 13.335199 4.228206 10.894735 32 H 4.797844 4.233773 4.857106 5.688929 5.924604 33 H 3.247296 3.775272 6.101368 4.631236 3.889945 34 H 2.645779 4.497509 5.139778 5.981686 4.132600 35 H 6.304800 4.871531 5.719365 4.864119 6.452123 36 H 5.961840 5.803185 4.322955 6.375274 6.415485 37 H 6.876181 4.697763 5.948908 5.370410 7.496878 38 H 3.671118 5.579697 5.075997 5.536519 3.129239 39 H 4.554460 7.206529 3.375028 7.309972 4.103388 40 H 4.637616 8.530735 2.164087 9.965433 5.932720 41 H 5.520018 9.390063 2.146722 9.746111 5.204140 42 H 1.080769 6.922510 4.803403 8.247750 3.149717 43 H 7.584388 1.081201 9.807966 2.945853 8.443413 44 H 3.135163 8.478641 5.778292 8.578860 1.081215 45 H 9.135386 2.738638 11.322594 2.164555 9.573074 46 H 7.325087 4.028996 8.748644 2.148144 7.001254 47 H 10.886284 5.076644 13.148503 3.409853 10.947118 48 H 9.441302 5.892840 11.027365 3.411068 8.806451 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134395 8.076453 7.512757 8.386289 33 H 5.731794 4.911067 6.825697 6.150314 7.008195 34 H 7.024732 6.428054 8.244548 7.740920 8.563105 35 H 6.187775 4.660806 7.125644 5.841441 6.979755 36 H 7.661131 6.340338 8.715502 7.574370 8.680346 37 H 6.510395 5.573804 7.606921 6.818070 7.743790 38 H 6.874857 5.163817 7.721990 6.239828 7.448446 39 H 8.704061 6.881571 9.575423 7.946319 9.241484 40 H 11.149969 10.190624 12.375468 11.514693 12.545632 41 H 11.133064 9.363934 12.047894 10.426388 11.729321 42 H 9.279291 8.531088 10.408249 9.744890 10.622483 43 H 2.927581 4.311144 4.259460 5.312239 5.292633 44 H 9.750858 8.196764 10.477769 9.042742 10.155900 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323062 3.301017 0.000000 34 H 9.926049 2.578044 1.778475 0.000000 35 H 8.219013 3.061664 4.289493 4.727677 0.000000 36 H 9.955256 2.501203 4.743092 4.520061 1.775665 37 H 9.049654 2.483879 4.905980 4.855764 1.774301 38 H 8.613630 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310302 4.507691 4.621309 3.490965 40 H 13.895278 4.521078 6.125993 4.662535 6.452679 41 H 12.859435 5.808499 6.569964 6.159498 5.525944 42 H 11.905646 4.726895 3.641063 2.544244 6.711926 43 H 6.626659 5.172336 4.590752 5.263000 5.934249 44 H 11.147431 6.857701 4.779904 5.184215 7.047455 45 H 4.583085 6.842662 5.943477 7.047651 6.647610 46 H 4.597651 5.563019 4.412874 5.915797 3.817480 47 H 2.673696 8.957246 7.720616 9.090491 8.141761 48 H 2.673387 8.041582 6.636965 8.267076 6.066392 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983404 4.821882 0.000000 39 H 3.133831 4.672216 2.394669 0.000000 40 H 4.961203 6.180783 6.006826 4.954205 0.000000 41 H 4.505163 6.274352 4.731615 2.501101 4.303187 42 H 6.195799 7.016085 4.496713 5.224891 4.234244 43 H 6.849197 5.674908 6.556673 8.261231 9.376033 44 H 7.091667 8.242645 3.647986 4.460058 6.724187 45 H 7.970139 6.712353 7.409575 9.223228 11.207135 46 H 5.513667 4.974421 4.242864 5.854033 9.416256 47 H 9.700410 8.515548 8.757528 10.637818 13.290356 48 H 7.821868 7.237643 6.324739 7.910418 11.839941 41 42 43 44 45 41 H 0.000000 42 H 5.989797 0.000000 43 H 10.432956 7.587128 0.000000 44 H 5.409293 4.166864 9.274833 0.000000 45 H 11.589695 9.337797 2.281260 10.236712 0.000000 46 H 8.334647 7.935663 4.777573 7.400982 4.298872 47 H 13.105052 11.246536 4.716191 11.429265 2.459457 48 H 10.351874 10.136286 6.332079 8.995881 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1770392802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1227803929 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001247 -0.000001735 -0.000001398 2 9 0.000000841 -0.000001198 0.000000989 3 9 -0.000000664 0.000000886 0.000002691 4 8 -0.000000556 0.000000786 0.000000593 5 7 0.000000487 -0.000000548 0.000002218 6 7 0.000000138 -0.000000158 -0.000001367 7 7 -0.000000264 0.000000189 0.000002710 8 7 0.000000282 -0.000000386 0.000003974 9 7 -0.000000802 0.000001243 -0.000003395 10 6 -0.000000019 0.000000058 0.000000556 11 6 0.000000193 -0.000000226 -0.000000559 12 6 0.000000476 -0.000000723 0.000001189 13 6 -0.000000182 0.000000258 0.000001163 14 6 -0.000000381 0.000000558 -0.000001256 15 6 0.000000444 -0.000000619 -0.000001162 16 6 0.000000252 -0.000000383 0.000001430 17 6 -0.000000851 0.000001115 0.000001440 18 6 0.000000551 -0.000000691 -0.000001827 19 6 0.000000078 -0.000000173 0.000001849 20 6 -0.000000991 0.000001333 0.000002020 21 6 0.000000561 -0.000000920 0.000003206 22 6 0.000001169 -0.000001559 -0.000001974 23 6 -0.000000522 0.000000692 0.000002142 24 6 0.000000197 -0.000000305 -0.000002197 25 6 -0.000000195 0.000000164 0.000003750 26 6 0.000000588 -0.000000769 -0.000002808 27 6 -0.000000373 0.000000577 -0.000001891 28 6 0.000000328 -0.000000379 -0.000003118 29 6 -0.000000681 0.000000977 -0.000002213 30 6 -0.000000303 0.000000487 -0.000002796 31 6 -0.000000586 0.000000891 -0.000003141 32 1 0.000000521 -0.000000732 -0.000000582 33 1 0.000000559 -0.000000812 0.000000880 34 1 0.000000936 -0.000001357 0.000001131 35 1 -0.000000733 0.000001074 -0.000001325 36 1 -0.000000592 0.000000838 -0.000000895 37 1 -0.000000219 0.000000357 -0.000002081 38 1 -0.000000604 0.000000801 0.000001292 39 1 -0.000001167 0.000001610 0.000001340 40 1 0.000000450 -0.000000681 0.000002000 41 1 -0.000001455 0.000001999 0.000002292 42 1 0.000001011 -0.000001543 0.000003144 43 1 0.000001533 -0.000002113 -0.000002209 44 1 -0.000000583 0.000000708 0.000004247 45 1 0.000001072 -0.000001436 -0.000003045 46 1 -0.000000638 0.000000939 -0.000001435 47 1 0.000000582 -0.000000743 -0.000003584 48 1 -0.000001136 0.000001650 -0.000001988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004247 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000017 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= -3.55D-11 DEPred=-2.88D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-4.20758578D-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= 1.87190243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 -0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 -0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 -0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 -0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 -0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 -0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A79 2.10232 0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 -0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 -0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 -0.00000 0.00000 0.00000 0.00000 3.14163 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00000 -0.00000 3.12622 D5 -2.85312 -0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 0.00000 0.00000 0.00000 0.00000 3.00616 D9 0.01312 0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01163 0.00000 0.00000 0.00000 0.00000 -1.01163 D11 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0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.186078D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632925 2.627159 2 9 0 -3.562642 -1.018301 1.751372 3 9 0 -6.953618 -0.906252 -1.480884 4 8 0 -0.769909 0.275706 -1.203494 5 7 0 -2.138935 1.986192 0.764074 6 7 0 1.556363 -1.068369 0.257617 7 7 0 -1.855378 2.696715 -0.349260 8 7 0 -3.726545 3.486160 0.631549 9 7 0 8.613718 0.927775 -1.745954 10 6 0 -1.497854 -0.216112 -0.101702 11 6 0 -0.873061 -1.582480 0.305144 12 6 0 -1.381964 0.793744 1.068176 13 6 0 -2.971753 -0.418650 -0.466330 14 6 0 -0.802273 -2.536192 -0.888776 15 6 0 0.489347 -1.405877 0.914313 16 6 0 -3.934341 -0.803529 0.467701 17 6 0 -3.417783 -0.208114 -1.772174 18 6 0 2.655956 -0.964153 1.077936 19 6 0 -5.274488 -0.974047 0.158765 20 6 0 -4.752334 -0.368042 -2.134221 21 6 0 -3.261074 2.458891 1.325338 22 6 0 2.411909 -1.233589 2.402323 23 6 0 -5.660341 -0.748618 -1.156068 24 6 0 3.943100 -0.572114 0.491571 25 6 0 -2.836256 3.584667 -0.383318 26 6 0 5.139613 -0.645039 1.221756 27 6 0 3.982975 -0.109287 -0.832947 28 6 0 6.342530 -0.258823 0.652485 29 6 0 5.180507 0.278088 -1.414070 30 6 0 6.367934 0.206278 -0.671327 31 6 0 7.605668 0.603752 -1.263608 32 1 0 -1.531022 -2.008845 1.069244 33 1 0 -0.331473 1.063782 1.198730 34 1 0 -1.765588 0.383495 2.000913 35 1 0 -0.133809 -2.135206 -1.652082 36 1 0 -1.794023 -2.674818 -1.327281 37 1 0 -0.424458 -3.511211 -0.570288 38 1 0 -0.985479 1.225349 -1.277958 39 1 0 -2.686377 0.083316 -2.517774 40 1 0 -5.988713 -1.269651 0.918533 41 1 0 -5.088775 -0.202655 -3.151977 42 1 0 -3.687185 2.036025 2.224046 43 1 0 3.095208 -1.209232 3.239881 44 1 0 -2.900717 4.328101 -1.165735 45 1 0 5.137243 -1.017440 2.241144 46 1 0 3.057528 -0.055964 -1.396252 47 1 0 7.264157 -0.319570 1.222251 48 1 0 5.204169 0.637888 -2.437761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545659 4.266737 6.301763 0.000000 5 N 4.998357 3.468238 6.048739 2.944710 0.000000 6 N 2.562172 5.332731 8.687257 3.058255 4.821003 7 N 5.869810 4.596602 6.344603 2.787336 1.350837 8 N 7.094581 4.644464 5.845482 4.734564 2.188144 9 N 9.345230 12.817264 15.677241 9.421885 11.092341 10 C 3.815789 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395722 3.814246 12 C 3.593750 2.916440 6.358539 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826790 14 C 3.952737 4.110232 6.391114 2.829640 4.997052 15 C 1.749183 4.155659 7.834815 2.983044 4.293782 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233253 3.618393 3.615851 2.751129 3.589287 18 C 2.536736 6.255190 9.944588 4.298689 5.638619 19 C 6.554717 2.338541 2.347876 4.869174 4.354435 20 C 7.394373 4.115342 2.358425 4.140093 4.557674 21 C 5.884006 3.516151 5.730092 4.167397 1.340768 22 C 1.712529 6.013763 10.143941 5.040223 5.810424 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623801 11.078839 5.079813 6.603812 25 C 7.016588 5.125607 6.190773 3.986440 2.087555 26 C 4.702764 8.726343 12.394303 6.453841 7.753071 27 C 4.966843 8.027537 10.984719 4.782827 6.664780 28 C 6.077139 9.994838 13.481765 7.370018 8.774269 29 C 6.285550 9.388467 12.191970 5.954142 7.825354 30 C 6.759511 10.294921 13.392417 7.157990 8.808818 31 C 8.184058 11.681280 14.638994 8.382215 10.048877 32 H 2.797431 2.360922 6.092898 3.311163 4.052531 33 H 3.241600 3.883418 7.410409 2.565925 2.075255 34 H 3.293330 2.292751 6.379812 3.357263 2.058590 35 H 4.400724 4.958616 6.931769 2.533446 5.181144 36 H 4.822401 3.917929 5.456449 3.125656 5.120327 37 H 3.893446 4.631728 7.088365 3.854999 5.911124 38 H 5.145171 4.566462 6.340630 0.976647 2.465611 39 H 6.426975 4.495221 4.501526 2.331779 3.832904 40 H 6.972898 2.577328 2.611570 5.841835 5.044320 41 H 8.347080 5.199730 2.601008 4.762144 5.369177 42 H 5.780787 3.093193 5.749182 4.832934 2.128633 43 H 2.449400 6.824887 11.106589 6.073529 6.613365 44 H 7.958277 6.126310 6.627502 4.578610 3.128740 45 H 4.435313 8.713660 12.651275 6.959325 8.009139 46 H 4.893346 7.393259 10.047547 3.846614 5.986705 47 H 6.780769 10.862218 14.484345 8.413371 9.692502 48 H 7.109452 9.856408 12.292753 6.110990 8.123475 6 7 8 9 10 6 N 0.000000 7 N 5.117043 0.000000 8 N 6.985176 2.255322 0.000000 9 N 7.602970 10.708963 12.824974 0.000000 10 C 3.191190 2.945109 4.383097 10.308052 0.000000 11 C 2.483680 4.438998 5.825807 10.025336 1.556551 12 C 3.571868 2.419616 3.596777 10.385132 1.549792 13 C 4.631421 3.311419 4.125845 11.733432 1.531781 14 C 3.005309 5.365018 6.865237 10.069495 2.546780 15 C 1.297568 4.891381 6.464188 8.861623 2.529189 16 C 5.501101 4.152255 4.297843 12.858907 2.570165 17 C 5.440792 3.592189 4.418244 12.085030 2.544930 18 C 1.375824 5.982556 7.793643 6.859204 4.382380 19 C 6.832217 5.042112 4.744797 14.146631 3.860735 20 C 6.783141 4.579430 4.853515 13.434331 3.840033 21 C 6.065418 2.199277 1.324118 12.360738 3.507283 22 C 2.314956 6.420921 7.943065 7.768020 4.753067 23 C 7.360812 5.196056 4.986831 14.384263 4.326840 24 C 2.448983 6.709291 8.678285 5.391740 5.484769 25 C 6.430913 1.323533 1.353615 11.832910 4.039375 26 C 3.734763 7.909824 9.799179 4.832231 6.781703 27 C 2.828006 6.495689 8.631842 4.832480 5.530427 28 C 4.870183 8.771795 10.742980 3.509818 7.876690 29 C 4.212114 7.515801 9.685653 3.509869 6.824006 30 C 5.063484 8.598189 10.693625 2.592090 7.897689 31 C 6.457880 9.732827 11.845630 1.163535 9.213920 32 H 3.327939 4.925409 5.933547 10.929997 2.141520 33 H 2.999281 2.717541 4.209052 9.418392 2.165571 34 H 4.022729 3.298841 3.917529 11.048315 2.202771 35 H 2.764375 5.292315 7.051417 9.268759 2.819081 36 H 4.039513 5.460188 6.747541 11.021572 2.763149 37 H 3.252161 6.374537 7.830159 10.137821 3.497059 38 H 3.752345 1.945282 4.033724 9.615204 1.929745 39 H 5.199040 3.496121 4.751793 11.357859 2.709178 40 H 7.576642 5.867181 5.274230 15.005305 4.724261 41 H 7.518820 5.168793 5.456931 13.820749 4.711589 42 H 6.403038 3.227062 2.154179 12.973100 3.908247 43 H 3.358837 7.255801 8.682535 7.738172 5.766167 44 H 7.142365 2.102566 2.149672 12.020028 4.873403 45 H 4.093858 8.330779 10.071740 5.636195 7.082060 46 H 2.452294 5.728009 7.917214 5.653431 4.738461 47 H 5.836963 9.733116 11.645946 3.491050 8.862076 48 H 4.845912 7.644463 9.863619 3.491083 7.148678 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060896 0.000000 15 C 1.502808 2.892026 3.854868 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827794 4.486792 17 C 3.560863 3.635363 1.395886 3.611265 4.890554 18 C 3.665174 4.403987 5.861181 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851633 5.829162 20 C 4.740688 4.792128 2.440265 4.674932 6.151901 21 C 4.803758 2.523866 3.402062 5.991566 5.401022 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074300 5.062672 2.795197 5.183405 6.522050 24 C 4.924530 5.527599 6.982572 5.318038 3.578027 25 C 5.570235 3.465695 4.006469 6.469736 6.135879 26 C 6.153960 6.680169 8.288253 6.583071 4.722115 27 C 5.200638 5.763013 6.971252 5.365779 4.115762 28 C 7.344213 7.806953 9.382598 7.655724 5.970263 29 C 6.562248 7.035160 8.236686 6.632478 5.501280 30 C 7.522310 7.964415 9.362815 7.679863 6.298498 31 C 8.895473 9.287134 10.656584 8.982941 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187976 2.617987 34 H 2.745414 1.088793 2.861041 4.219342 3.076896 35 H 2.163962 4.187654 3.522285 1.090995 2.739822 36 H 2.169374 4.235438 2.686741 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728876 39 H 3.745912 3.881396 2.131157 3.614596 4.907356 40 H 5.161783 5.049963 3.426966 5.636457 6.479494 41 H 5.623864 5.704642 3.426534 5.379737 7.006990 42 H 4.969413 2.862401 3.711522 6.238393 5.568259 43 H 4.949662 5.364074 7.153253 5.830694 3.498206 44 H 6.419489 4.448443 4.798526 7.183222 6.978369 45 H 6.339647 6.867045 8.569993 6.883375 4.849154 46 H 4.546926 5.148253 6.111344 4.615965 3.708980 47 H 8.285550 8.718866 10.374728 8.627696 6.868256 48 H 7.027537 7.462777 8.476350 6.967890 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620439 6.751669 0.000000 19 C 1.385825 2.786133 7.983541 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439799 4.090484 6.840299 4.147263 4.709985 22 C 6.648504 7.243157 1.373373 8.011343 8.523836 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880876 7.709710 1.467739 9.232347 9.085538 25 C 4.602856 4.080720 7.279520 5.198144 4.728734 26 C 9.106612 9.076538 2.508201 10.473381 10.449399 27 C 8.053419 7.460773 2.478558 9.350504 8.835491 28 C 10.292956 10.057099 3.777476 11.649481 11.440003 29 C 9.369708 8.619468 3.758539 10.646529 9.979852 30 C 10.414123 9.856157 4.267154 11.731505 11.230773 31 C 11.753710 11.065000 5.695683 13.054157 12.426688 32 H 2.755102 3.856962 4.315350 3.989150 4.830246 33 H 4.123337 4.468702 3.612734 5.446803 5.718627 34 H 2.909167 4.161242 4.713608 4.189129 5.156044 35 H 4.550922 3.809539 4.075188 5.572615 4.968511 36 H 3.362239 2.986496 5.339827 4.149047 3.837183 37 H 4.552828 4.616814 4.323551 5.521912 5.572782 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524327 3.870426 2.149190 40 H 2.154289 3.869942 8.651534 1.083857 3.414797 41 H 3.846536 2.167049 8.857364 3.404489 1.084607 42 H 3.347970 4.591134 7.109857 3.980635 5.090047 43 H 7.567307 8.279009 2.219687 8.921906 9.548429 44 H 5.483623 4.605688 7.994912 5.958343 5.140059 45 H 9.245783 9.484208 2.740926 10.618019 10.833710 46 H 7.274574 6.487998 2.666023 8.525459 7.850856 47 H 11.234319 11.094271 4.655301 12.600673 12.476551 48 H 9.696998 8.688888 4.628180 10.915243 10.011792 21 22 23 24 25 21 C 0.000000 22 C 6.853980 0.000000 23 C 4.711897 8.835076 0.000000 24 C 7.860171 2.536349 9.745355 0.000000 25 C 2.089819 7.649746 5.229718 8.000245 0.000000 26 C 8.956376 3.029934 11.059104 1.403614 9.169578 27 C 7.983107 3.768192 9.669886 1.403619 7.768486 28 C 10.003395 4.411562 12.148237 2.425141 10.004769 29 C 9.138958 4.951278 10.892414 2.426002 8.732949 30 C 10.088545 5.212549 12.075851 2.799651 9.808851 31 C 11.323881 6.617402 13.335197 4.228206 10.894703 32 H 4.797847 4.233772 4.857104 5.688929 5.924605 33 H 3.247295 3.775274 6.101368 4.631221 3.889945 34 H 2.645779 4.497508 5.139777 5.981674 4.132600 35 H 6.304804 4.871528 5.719371 4.864123 6.452125 36 H 5.961846 5.803184 4.322959 6.375277 6.415487 37 H 6.876184 4.697761 5.948910 5.370418 7.496879 38 H 3.671119 5.579703 5.075996 5.536515 3.129239 39 H 4.554464 7.206532 3.375028 7.309973 4.103392 40 H 4.637621 8.530732 2.164087 9.965428 5.932723 41 H 5.520024 9.390065 2.146722 9.746112 5.204144 42 H 1.080769 6.922507 4.803411 8.247733 3.149716 43 H 7.584387 1.081201 9.807965 2.945853 8.443417 44 H 3.135163 8.478645 5.778295 8.578846 1.081215 45 H 9.135388 2.738639 11.322594 2.164555 9.573081 46 H 7.325046 4.028994 8.748640 2.148144 7.001209 47 H 10.886275 5.076644 13.148503 3.409853 10.947112 48 H 9.441256 5.892839 11.027362 3.411068 8.806400 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134396 8.076453 7.512758 8.386290 33 H 5.731788 4.911036 6.825686 6.150282 7.008172 34 H 7.024726 6.428031 8.244538 7.740895 8.563086 35 H 6.187772 4.660820 7.125644 5.841455 6.979763 36 H 7.661129 6.340349 8.715503 7.574382 8.680353 37 H 6.510396 5.573826 7.606926 6.818093 7.743805 38 H 6.874858 5.163800 7.721988 6.239809 7.448435 39 H 8.704063 6.881569 9.575425 7.946318 9.241484 40 H 11.149966 10.190618 12.375464 11.514687 12.545626 41 H 11.133067 9.363935 12.047897 10.426389 11.729323 42 H 9.279281 8.531057 10.408233 9.744854 10.622455 43 H 2.927582 4.311141 4.259459 5.312236 5.292631 44 H 9.750853 8.196729 10.477757 9.042702 10.155872 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323037 3.301018 0.000000 34 H 9.926029 2.578046 1.778475 0.000000 35 H 8.219021 3.061664 4.289490 4.727677 0.000000 36 H 9.955264 2.501204 4.743091 4.520062 1.775665 37 H 9.049671 2.483879 4.905979 4.855763 1.774301 38 H 8.613617 4.033235 2.566673 3.473943 3.486924 39 H 10.381232 4.310300 4.507692 4.621308 3.490969 40 H 13.895272 4.521077 6.125992 4.662534 6.452685 41 H 12.859437 5.808497 6.569964 6.159498 5.525950 42 H 11.905615 4.726900 3.641061 2.544244 6.711931 43 H 6.626656 5.172335 4.590755 5.263000 5.934246 44 H 11.147398 6.857702 4.779904 5.184215 7.047456 45 H 4.583086 6.842660 5.943481 7.047653 6.647601 46 H 4.597651 5.563022 4.412833 5.915768 3.817503 47 H 2.673696 8.957245 7.720610 9.090485 8.141758 48 H 2.673387 8.041584 6.636926 8.267046 6.066412 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983401 4.821881 0.000000 39 H 3.133828 4.672216 2.394669 0.000000 40 H 4.961210 6.180786 6.006825 4.954205 0.000000 41 H 4.505164 6.274353 4.731615 2.501102 4.303187 42 H 6.195808 7.016090 4.496715 5.224897 4.234252 43 H 6.849196 5.674905 6.556681 8.261235 9.376030 44 H 7.091667 8.242646 3.647985 4.460061 6.724189 45 H 7.970132 6.712344 7.409582 9.223231 11.207132 46 H 5.513683 4.974452 4.242837 5.854029 9.416249 47 H 9.700409 8.515549 8.757529 10.637821 13.290353 48 H 7.821885 7.237673 6.324713 7.910415 11.839933 41 42 43 44 45 41 H 0.000000 42 H 5.989805 0.000000 43 H 10.432959 7.587125 0.000000 44 H 5.409297 4.166864 9.274838 0.000000 45 H 11.589697 9.337798 2.281264 10.236720 0.000000 46 H 8.334647 7.935624 4.777570 7.400935 4.298872 47 H 13.105055 11.246524 4.716192 11.429260 2.459457 48 H 10.351875 10.136242 6.332076 8.995826 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772536369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1229947670 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3116. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2985 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001296 -0.000001704 -0.000001300 2 9 0.000000864 -0.000001213 0.000001071 3 9 -0.000000659 0.000000890 0.000002680 4 8 -0.000000509 0.000000766 0.000000647 5 7 0.000000266 -0.000000448 0.000002422 6 7 0.000000094 -0.000000180 -0.000001425 7 7 -0.000000163 0.000000211 0.000002676 8 7 0.000000264 -0.000000595 0.000004197 9 7 -0.000000843 0.000001209 -0.000003378 10 6 -0.000000112 0.000000087 0.000000500 11 6 0.000000167 -0.000000316 -0.000000644 12 6 0.000000497 -0.000000782 0.000001221 13 6 -0.000000244 0.000000222 0.000001220 14 6 -0.000000392 0.000000625 -0.000001242 15 6 0.000000475 -0.000000607 -0.000001225 16 6 0.000000249 -0.000000323 0.000001168 17 6 -0.000000766 0.000001111 0.000001539 18 6 0.000000602 -0.000000660 -0.000001836 19 6 0.000000092 -0.000000178 0.000001838 20 6 -0.000000956 0.000001355 0.000001990 21 6 0.000000536 -0.000000934 0.000003164 22 6 0.000001095 -0.000001588 -0.000001925 23 6 -0.000000567 0.000000639 0.000002281 24 6 0.000000230 -0.000000285 -0.000002197 25 6 -0.000000123 0.000000253 0.000003559 26 6 0.000000520 -0.000000763 -0.000002792 27 6 -0.000000375 0.000000534 -0.000001849 28 6 0.000000336 -0.000000365 -0.000003093 29 6 -0.000000706 0.000000978 -0.000002268 30 6 -0.000000339 0.000000475 -0.000002775 31 6 -0.000000463 0.000000936 -0.000003196 32 1 0.000000529 -0.000000732 -0.000000574 33 1 0.000000575 -0.000000818 0.000000875 34 1 0.000000969 -0.000001319 0.000001110 35 1 -0.000000747 0.000001060 -0.000001312 36 1 -0.000000573 0.000000840 -0.000000884 37 1 -0.000000214 0.000000352 -0.000002083 38 1 -0.000000606 0.000000806 0.000001281 39 1 -0.000001196 0.000001612 0.000001326 40 1 0.000000457 -0.000000682 0.000001985 41 1 -0.000001466 0.000002007 0.000002264 42 1 0.000001074 -0.000001514 0.000003041 43 1 0.000001517 -0.000002124 -0.000002209 44 1 -0.000000595 0.000000747 0.000004220 45 1 0.000001087 -0.000001416 -0.000003060 46 1 -0.000000647 0.000000930 -0.000001447 47 1 0.000000598 -0.000000736 -0.000003577 48 1 -0.000001126 0.000001634 -0.000001988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004220 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000028 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= 7.28D-12 DEPred=-2.19D-12 R=-3.33D+00 Trust test=-3.33D+00 RLast= 4.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.39066551D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-8.458635D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632890 2.627163 2 9 0 -3.562648 -1.018319 1.751363 3 9 0 -6.953607 -0.906266 -1.480912 4 8 0 -0.769907 0.275733 -1.203475 5 7 0 -2.138958 1.986192 0.764099 6 7 0 1.556369 -1.068362 0.257616 7 7 0 -1.855398 2.696729 -0.349225 8 7 0 -3.726587 3.486140 0.631570 9 7 0 8.613737 0.927712 -1.745979 10 6 0 -1.497856 -0.216099 -0.101693 11 6 0 -0.873056 -1.582467 0.305144 12 6 0 -1.381979 0.793748 1.068195 13 6 0 -2.971751 -0.418644 -0.466331 14 6 0 -0.802264 -2.536170 -0.888782 15 6 0 0.489352 -1.405861 0.914313 16 6 0 -3.934342 -0.803538 0.467691 17 6 0 -3.417775 -0.208098 -1.772176 18 6 0 2.655961 -0.964139 1.077936 19 6 0 -5.274485 -0.974063 0.158746 20 6 0 -4.752323 -0.368033 -2.134232 21 6 0 -3.261111 2.458871 1.325354 22 6 0 2.411911 -1.233559 2.402325 23 6 0 -5.660333 -0.748625 -1.156087 24 6 0 3.943107 -0.572113 0.491568 25 6 0 -2.836287 3.584668 -0.383286 26 6 0 5.139616 -0.645006 1.221764 27 6 0 3.982991 -0.109333 -0.832967 28 6 0 6.342535 -0.258806 0.652487 29 6 0 5.180525 0.278026 -1.414095 30 6 0 6.367947 0.206247 -0.671341 31 6 0 7.605685 0.603704 -1.263628 32 1 0 -1.531015 -2.008840 1.069241 33 1 0 -0.331491 1.063793 1.198755 34 1 0 -1.765604 0.383489 2.000927 35 1 0 -0.133805 -2.135174 -1.652088 36 1 0 -1.794013 -2.674801 -1.327286 37 1 0 -0.424440 -3.511188 -0.570303 38 1 0 -0.985483 1.225376 -1.277933 39 1 0 -2.686368 0.083344 -2.517769 40 1 0 -5.988713 -1.269680 0.918507 41 1 0 -5.088760 -0.202639 -3.151987 42 1 0 -3.687225 2.035990 2.224053 43 1 0 3.095208 -1.209197 3.239885 44 1 0 -2.900749 4.328109 -1.165697 45 1 0 5.137241 -1.017368 2.241166 46 1 0 3.057548 -0.056034 -1.396280 47 1 0 7.264159 -0.319528 1.222262 48 1 0 5.204193 0.637788 -2.437799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545643 4.266736 6.301765 0.000000 5 N 4.998338 3.468237 6.048738 2.944710 0.000000 6 N 2.562172 5.332740 8.687257 3.058257 4.821024 7 N 5.869789 4.596602 6.344606 2.787338 1.350837 8 N 7.094563 4.644455 5.845466 4.734560 2.188144 9 N 9.345232 12.817284 15.677242 9.421898 11.092399 10 C 3.815779 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373409 2.395721 3.814247 12 C 3.593732 2.916440 6.358539 2.409036 1.444788 13 C 4.998379 2.372116 4.137913 2.423563 2.826789 14 C 3.952746 4.110226 6.391105 2.829642 4.997052 15 C 1.749184 4.155663 7.834815 2.983038 4.293786 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233248 3.618393 3.615851 2.751130 3.589286 18 C 2.536737 6.255201 9.944589 4.298685 5.638634 19 C 6.554719 2.338541 2.347876 4.869175 4.354434 20 C 7.394371 4.115342 2.358425 4.140095 4.557672 21 C 5.883990 3.516142 5.730079 4.167393 1.340768 22 C 1.712529 6.013770 10.143942 5.040210 5.810421 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623814 11.078840 5.079814 6.603841 25 C 7.016568 5.125604 6.190767 3.986438 2.087555 26 C 4.702765 8.726353 12.394303 6.453836 7.753083 27 C 4.966845 8.027557 10.984721 4.782843 6.664841 28 C 6.077140 9.994850 13.481765 7.370018 8.774292 29 C 6.285552 9.388488 12.191971 5.954159 7.825420 30 C 6.759512 10.294939 13.392418 7.157999 8.808866 31 C 8.184060 11.681300 14.638995 8.382226 10.048931 32 H 2.797434 2.360922 6.092902 3.311163 4.052529 33 H 3.241577 3.883418 7.410409 2.565922 2.075255 34 H 3.293315 2.292753 6.379815 3.357263 2.058590 35 H 4.400733 4.958609 6.931754 2.533446 5.181144 36 H 4.822408 3.917917 5.456438 3.125664 5.120325 37 H 3.893462 4.631724 7.088359 3.855000 5.911124 38 H 5.145152 4.566462 6.340631 0.976646 2.465612 39 H 6.426968 4.495221 4.501525 2.331782 3.832903 40 H 6.972903 2.577328 2.611570 5.841835 5.044319 41 H 8.347077 5.199730 2.601008 4.762146 5.369175 42 H 5.780774 3.093180 5.749164 4.832928 2.128633 43 H 2.449399 6.824894 11.106591 6.073514 6.613359 44 H 7.958257 6.126307 6.627496 4.578610 3.128740 45 H 4.435313 8.713665 12.651276 6.959314 8.009130 46 H 4.893348 7.393283 10.047550 3.846641 5.986785 47 H 6.780769 10.862228 14.484345 8.413367 9.692516 48 H 7.109454 9.856432 12.292755 6.111015 8.123559 6 7 8 9 10 6 N 0.000000 7 N 5.117062 0.000000 8 N 6.985196 2.255322 0.000000 9 N 7.602970 10.709021 12.825049 0.000000 10 C 3.191198 2.945111 4.383092 10.308069 0.000000 11 C 2.483680 4.439000 5.825803 10.025335 1.556552 12 C 3.571888 2.419616 3.596776 10.385175 1.549792 13 C 4.631425 3.311420 4.125833 11.733444 1.531780 14 C 3.005301 5.365020 6.865228 10.069475 2.546780 15 C 1.297568 4.891383 6.464190 8.861623 2.529189 16 C 5.501106 4.152256 4.297832 12.858921 2.570165 17 C 5.440792 3.592190 4.418230 12.085033 2.544930 18 C 1.375824 5.982567 7.793661 6.859205 4.382383 19 C 6.832221 5.042114 4.744783 14.146641 3.860734 20 C 6.783140 4.579431 4.853498 13.434331 3.840033 21 C 6.065439 2.199277 1.324117 12.360807 3.507278 22 C 2.314956 6.420913 7.943065 7.768022 4.753063 23 C 7.360813 5.196058 4.986816 14.384267 4.326840 24 C 2.448983 6.709316 8.678319 5.391741 5.484777 25 C 6.430931 1.323533 1.353615 11.832980 4.039372 26 C 3.734765 7.909830 9.799196 4.832231 6.781706 27 C 2.828003 6.495751 8.631911 4.832480 5.530447 28 C 4.870184 8.771814 10.743011 3.509818 7.876696 29 C 4.212112 7.515869 9.685731 3.509869 6.824026 30 C 5.063484 8.598236 10.693684 2.592090 7.897704 31 C 6.457879 9.732881 11.845699 1.163535 9.213936 32 H 3.327938 4.925409 5.933541 10.929995 2.141520 33 H 2.999308 2.717538 4.209055 9.418444 2.165571 34 H 4.022749 3.298842 3.917529 11.048357 2.202772 35 H 2.764370 5.292317 7.051407 9.268742 2.819079 36 H 4.039507 5.460193 6.747529 11.021555 2.763150 37 H 3.252145 6.374539 7.830151 10.137785 3.497059 38 H 3.752353 1.945285 4.033722 9.615232 1.929745 39 H 5.199039 3.496123 4.751780 11.357860 2.709179 40 H 7.576646 5.867183 5.274217 15.005318 4.724260 41 H 7.518817 5.168795 5.456914 13.820744 4.711589 42 H 6.403059 3.227062 2.154179 12.973169 3.908240 43 H 3.358837 7.255789 8.682533 7.738177 5.766162 44 H 7.142382 2.102567 2.149672 12.020101 4.873402 45 H 4.093863 8.330764 10.071734 5.636194 7.082056 46 H 2.452288 5.728094 7.917301 5.653431 4.738489 47 H 5.836965 9.733123 11.645965 3.491050 8.862079 48 H 4.845909 7.644554 9.863719 3.491083 7.148704 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060891 0.000000 15 C 1.502808 2.892030 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827786 4.486795 17 C 3.560863 3.635363 1.395886 3.611260 4.890552 18 C 3.665174 4.404001 5.861183 4.277684 2.217225 19 C 4.445691 4.370796 2.449857 4.851625 5.829164 20 C 4.740687 4.792128 2.440265 4.674926 6.151899 21 C 4.803754 2.523866 3.402052 5.991558 5.401025 22 C 3.912916 4.503719 6.154436 4.781119 2.437232 23 C 5.074299 5.062673 2.795197 5.183397 6.522050 24 C 4.924530 5.527624 6.982577 5.318029 3.578027 25 C 5.570234 3.465695 4.006464 6.469732 6.135880 26 C 6.153962 6.680180 8.288255 6.583072 4.722117 27 C 5.200635 5.763061 6.971264 5.365754 4.115761 28 C 7.344214 7.806972 9.382602 7.655720 5.970264 29 C 6.562245 7.035211 8.236699 6.632452 5.501279 30 C 7.522309 7.964452 9.362824 7.679847 6.298498 31 C 8.895472 9.287175 10.656595 8.982923 7.708695 32 H 1.094783 2.806549 2.638641 2.154765 2.114112 33 H 2.845088 1.092472 3.455590 4.187979 2.617991 34 H 2.745416 1.088793 2.861043 4.219342 3.076902 35 H 2.163962 4.187656 3.522276 1.090995 2.739824 36 H 2.169373 4.235437 2.686737 1.093193 3.442199 37 H 2.165092 4.704682 4.007921 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786058 3.728872 39 H 3.745913 3.881397 2.131158 3.614595 4.907353 40 H 5.161782 5.049964 3.426966 5.636448 6.479497 41 H 5.623864 5.704642 3.426534 5.379732 7.006987 42 H 4.969406 2.862400 3.711509 6.238381 5.568263 43 H 4.949662 5.364069 7.153251 5.830697 3.498206 44 H 6.419488 4.448443 4.798522 7.183220 6.978369 45 H 6.339651 6.867040 8.569991 6.883389 4.849158 46 H 4.546920 5.148317 6.111361 4.615926 3.708976 47 H 8.285552 8.718877 10.374729 8.627698 6.868257 48 H 7.027533 7.462840 8.476366 6.967854 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620445 6.751667 0.000000 19 C 1.385825 2.786133 7.983545 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439788 4.090472 6.840318 4.147251 4.709972 22 C 6.648507 7.243153 1.373373 8.011347 8.523833 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880884 7.709710 1.467739 9.232354 9.085537 25 C 4.602852 4.080713 7.279534 5.198139 4.728727 26 C 9.106617 9.076536 2.508201 10.473385 10.449396 27 C 8.053433 7.460777 2.478558 9.350514 8.835492 28 C 10.292963 10.057098 3.777476 11.649487 11.440001 29 C 9.369723 8.619472 3.758539 10.646540 9.979853 30 C 10.414135 9.856159 4.267155 11.731513 11.230772 31 C 11.753723 11.065003 5.695684 13.054167 12.426688 32 H 2.755104 3.856966 4.315350 3.989153 4.830250 33 H 4.123338 4.468701 3.612752 5.446804 5.718626 34 H 2.909170 4.161244 4.713624 4.189132 5.156046 35 H 4.550912 3.809528 4.075187 5.572602 4.968497 36 H 3.362227 2.986495 5.339825 4.149034 3.837178 37 H 4.552824 4.616812 4.323543 5.521907 5.572779 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524324 3.870426 2.149189 40 H 2.154289 3.869942 8.651541 1.083857 3.414797 41 H 3.846535 2.167049 8.857361 3.404489 1.084607 42 H 3.347954 4.591120 7.109878 3.980617 5.090030 43 H 7.567311 8.279003 2.219687 8.921910 9.548425 44 H 5.483619 4.605682 7.994924 5.958340 5.140053 45 H 9.245785 9.484204 2.740927 10.618022 10.833707 46 H 7.274591 6.488006 2.666022 8.525471 7.850860 47 H 11.234325 11.094268 4.655302 12.600678 12.476547 48 H 9.697016 8.688896 4.628180 10.915256 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711884 8.835076 0.000000 24 C 7.860205 2.536349 9.745357 0.000000 25 C 2.089820 7.649740 5.229712 8.000274 0.000000 26 C 8.956394 3.029933 11.059105 1.403614 9.169589 27 C 7.983172 3.768195 9.669891 1.403619 7.768553 28 C 10.003426 4.411563 12.148239 2.425141 10.004794 29 C 9.139031 4.951281 10.892419 2.426003 8.733025 30 C 10.088600 5.212551 12.075855 2.799651 9.808905 31 C 11.323944 6.617404 13.335200 4.228206 10.894766 32 H 4.797840 4.233773 4.857108 5.688928 5.924602 33 H 3.247298 3.775270 6.101368 4.631252 3.889945 34 H 2.645780 4.497510 5.139780 5.981699 4.132600 35 H 6.304796 4.871533 5.719357 4.864116 6.452121 36 H 5.961833 5.803186 4.322949 6.375271 6.415483 37 H 6.876177 4.697765 5.948905 5.370400 7.496876 38 H 3.671117 5.579690 5.075997 5.536524 3.129238 39 H 4.554454 7.206525 3.375028 7.309971 4.103385 40 H 4.637610 8.530738 2.164087 9.965436 5.932718 41 H 5.520011 9.390061 2.146722 9.746108 5.204136 42 H 1.080769 6.922513 4.803393 8.247768 3.149717 43 H 7.584388 1.081201 9.807966 2.945854 8.443409 44 H 3.135163 8.478637 5.778289 8.578874 1.081215 45 H 9.135385 2.738637 11.322594 2.164555 9.573068 46 H 7.325127 4.028997 8.748646 2.148144 7.001297 47 H 10.886295 5.076644 13.148504 3.409853 10.947125 48 H 9.441347 5.892842 11.027368 3.411068 8.806500 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451727 2.451551 1.428555 32 H 6.810332 6.134393 8.076453 7.512755 8.386288 33 H 5.731800 4.911097 6.825709 6.150345 7.008217 34 H 7.024739 6.428076 8.244559 7.740943 8.563123 35 H 6.187777 4.660793 7.125644 5.841427 6.979748 36 H 7.661132 6.340327 8.715501 7.574359 8.680339 37 H 6.510393 5.573783 7.606915 6.818047 7.743775 38 H 6.874856 5.163833 7.721992 6.239845 7.448456 39 H 8.704058 6.881571 9.575421 7.946320 9.241483 40 H 11.149972 10.190630 12.375472 11.514699 12.545637 41 H 11.133061 9.363932 12.047891 10.426386 11.729319 42 H 9.279302 8.531119 10.408266 9.744925 10.622511 43 H 2.927581 4.311146 4.259461 5.312241 5.292636 44 H 9.750862 8.196797 10.477781 9.042780 10.155927 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323087 3.301016 0.000000 34 H 9.926070 2.578044 1.778475 0.000000 35 H 8.219005 3.061664 4.289495 4.727678 0.000000 36 H 9.955248 2.501202 4.743094 4.520060 1.775665 37 H 9.049637 2.483880 4.905981 4.855764 1.774301 38 H 8.613642 4.033235 2.566671 3.473944 3.486924 39 H 10.381232 4.310304 4.507691 4.621310 3.490960 40 H 13.895284 4.521078 6.125993 4.662537 6.452673 41 H 12.859432 5.808501 6.569963 6.159500 5.525936 42 H 11.905678 4.726890 3.641065 2.544243 6.711920 43 H 6.626661 5.172336 4.590747 5.262999 5.934252 44 H 11.147463 6.857700 4.779904 5.184215 7.047452 45 H 4.583085 6.842664 5.943474 7.047650 6.647618 46 H 4.597652 5.563017 4.412913 5.915825 3.817458 47 H 2.673696 8.957246 7.720623 9.090498 8.141764 48 H 2.673387 8.041579 6.637002 8.267105 6.066373 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983407 4.821882 0.000000 39 H 3.133833 4.672216 2.394669 0.000000 40 H 4.961195 6.180780 6.006826 4.954205 0.000000 41 H 4.505161 6.274350 4.731615 2.501101 4.303187 42 H 6.195789 7.016079 4.496712 5.224884 4.234235 43 H 6.849199 5.674911 6.556665 8.261226 9.376037 44 H 7.091666 8.242644 3.647985 4.460055 6.724185 45 H 7.970145 6.712360 7.409568 9.223225 11.207137 46 H 5.513651 4.974391 4.242889 5.854035 9.416263 47 H 9.700411 8.515546 8.757527 10.637815 13.290359 48 H 7.821853 7.237614 6.324763 7.910420 11.839948 41 42 43 44 45 41 H 0.000000 42 H 5.989789 0.000000 43 H 10.432953 7.587131 0.000000 44 H 5.409290 4.166865 9.274827 0.000000 45 H 11.589692 9.337799 2.281257 10.236705 0.000000 46 H 8.334646 7.935700 4.777576 7.401026 4.298872 47 H 13.105049 11.246549 4.716191 11.429271 2.459456 48 H 10.351872 10.136328 6.332082 8.995932 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1768849274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1226260169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 2520 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001196 -0.000001787 -0.000001545 2 9 0.000000823 -0.000001197 0.000001001 3 9 -0.000000644 0.000000882 0.000002712 4 8 -0.000000619 0.000000759 0.000000474 5 7 0.000000541 -0.000000636 0.000002076 6 7 0.000000168 -0.000000165 -0.000001343 7 7 -0.000000259 0.000000206 0.000002655 8 7 0.000000220 -0.000000273 0.000003873 9 7 -0.000000850 0.000001220 -0.000003384 10 6 0.000000112 -0.000000022 0.000000708 11 6 0.000000206 -0.000000098 -0.000000545 12 6 0.000000512 -0.000000695 0.000001188 13 6 -0.000000085 0.000000336 0.000001023 14 6 -0.000000355 0.000000479 -0.000001298 15 6 0.000000423 -0.000000597 -0.000001014 16 6 0.000000174 -0.000000440 0.000001627 17 6 -0.000000948 0.000001121 0.000001344 18 6 0.000000462 -0.000000731 -0.000001885 19 6 0.000000046 -0.000000171 0.000001831 20 6 -0.000001037 0.000001301 0.000002078 21 6 0.000000629 -0.000000881 0.000003255 22 6 0.000001232 -0.000001534 -0.000001903 23 6 -0.000000466 0.000000753 0.000002028 24 6 0.000000274 -0.000000312 -0.000002181 25 6 -0.000000212 0.000000051 0.000003940 26 6 0.000000607 -0.000000765 -0.000002834 27 6 -0.000000398 0.000000610 -0.000001933 28 6 0.000000278 -0.000000449 -0.000002964 29 6 -0.000000744 0.000000967 -0.000002223 30 6 -0.000000371 0.000000491 -0.000002824 31 6 -0.000000444 0.000000958 -0.000003198 32 1 0.000000522 -0.000000737 -0.000000573 33 1 0.000000527 -0.000000788 0.000000889 34 1 0.000000898 -0.000001387 0.000001101 35 1 -0.000000737 0.000001079 -0.000001309 36 1 -0.000000599 0.000000835 -0.000000902 37 1 -0.000000228 0.000000362 -0.000002079 38 1 -0.000000603 0.000000839 0.000001314 39 1 -0.000001124 0.000001609 0.000001364 40 1 0.000000456 -0.000000683 0.000002015 41 1 -0.000001451 0.000001995 0.000002300 42 1 0.000000960 -0.000001527 0.000003187 43 1 0.000001569 -0.000002096 -0.000002216 44 1 -0.000000576 0.000000687 0.000004244 45 1 0.000001062 -0.000001454 -0.000003035 46 1 -0.000000621 0.000000955 -0.000001435 47 1 0.000000605 -0.000000746 -0.000003593 48 1 -0.000001130 0.000001678 -0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004244 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000048 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= 3.23D-11 DEPred=-8.46D-12 R=-3.82D+00 Trust test=-3.82D+00 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-4.13975578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 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R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 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0.00000 0.00000 0.00784 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.573625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632951 2.627156 2 9 0 -3.562638 -1.018288 1.751380 3 9 0 -6.953626 -0.906242 -1.480864 4 8 0 -0.769911 0.275686 -1.203507 5 7 0 -2.138918 1.986191 0.764056 6 7 0 1.556358 -1.068374 0.257617 7 7 0 -1.855364 2.696704 -0.349285 8 7 0 -3.726516 3.486173 0.631533 9 7 0 8.613705 0.927821 -1.745937 10 6 0 -1.497853 -0.216122 -0.101709 11 6 0 -0.873064 -1.582490 0.305144 12 6 0 -1.381953 0.793742 1.068162 13 6 0 -2.971754 -0.418655 -0.466329 14 6 0 -0.802280 -2.536208 -0.888770 15 6 0 0.489344 -1.405889 0.914313 16 6 0 -3.934341 -0.803522 0.467709 17 6 0 -3.417788 -0.208125 -1.772173 18 6 0 2.655952 -0.964163 1.077936 19 6 0 -5.274490 -0.974034 0.158779 20 6 0 -4.752342 -0.368049 -2.134214 21 6 0 -3.261049 2.458906 1.325326 22 6 0 2.411908 -1.233610 2.402321 23 6 0 -5.660347 -0.748612 -1.156055 24 6 0 3.943094 -0.572115 0.491574 25 6 0 -2.836234 3.584665 -0.383341 26 6 0 5.139612 -0.645065 1.221750 27 6 0 3.982964 -0.109252 -0.832932 28 6 0 6.342526 -0.258837 0.652483 29 6 0 5.180494 0.278135 -1.414051 30 6 0 6.367924 0.206301 -0.671316 31 6 0 7.605657 0.603788 -1.263594 32 1 0 -1.531027 -2.008848 1.069246 33 1 0 -0.331461 1.063774 1.198711 34 1 0 -1.765577 0.383500 2.000902 35 1 0 -0.133813 -2.135229 -1.652077 36 1 0 -1.794030 -2.674831 -1.327276 37 1 0 -0.424471 -3.511227 -0.570277 38 1 0 -0.985476 1.225330 -1.277976 39 1 0 -2.686384 0.083296 -2.517778 40 1 0 -5.988714 -1.269629 0.918551 41 1 0 -5.088786 -0.202667 -3.151969 42 1 0 -3.687156 2.036050 2.224040 43 1 0 3.095208 -1.209257 3.239878 44 1 0 -2.900695 4.328093 -1.165764 45 1 0 5.137245 -1.017496 2.241127 46 1 0 3.057514 -0.055909 -1.396231 47 1 0 7.264157 -0.319604 1.222241 48 1 0 5.204151 0.637964 -2.437732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454871 0.000000 3 F 8.771106 4.686017 0.000000 4 O 4.545671 4.266737 6.301763 0.000000 5 N 4.998371 3.468239 6.048739 2.944710 0.000000 6 N 2.562171 5.332725 8.687257 3.058253 4.820988 7 N 5.869826 4.596601 6.344601 2.787335 1.350837 8 N 7.094594 4.644468 5.845492 4.734567 2.188144 9 N 9.345229 12.817249 15.677240 9.421876 11.092300 10 C 3.815797 2.888035 5.669550 1.409160 2.451672 11 C 2.840280 3.105435 6.373411 2.395722 3.814246 12 C 3.593764 2.916440 6.358539 2.409037 1.444788 13 C 4.998387 2.372117 4.137913 2.423562 2.826791 14 C 3.952730 4.110237 6.391120 2.829638 4.997053 15 C 1.749183 4.155655 7.834815 2.983048 4.293780 16 C 5.235003 1.353550 3.594936 3.737816 3.330745 17 C 6.233257 3.618394 3.615851 2.751128 3.589289 18 C 2.536736 6.255183 9.944587 4.298692 5.638608 19 C 6.554716 2.338541 2.347876 4.869174 4.354435 20 C 7.394375 4.115343 2.358425 4.140093 4.557675 21 C 5.884018 3.516156 5.730100 4.167399 1.340768 22 C 1.712529 6.013758 10.143940 5.040232 5.810426 23 C 7.505943 3.595314 1.342728 4.996779 4.854527 24 C 3.975736 7.623791 11.078838 5.079811 6.603791 25 C 7.016603 5.125609 6.190776 3.986440 2.087555 26 C 4.702764 8.726336 12.394302 6.453845 7.753063 27 C 4.966842 8.027522 10.984717 4.782815 6.664735 28 C 6.077138 9.994829 13.481764 7.370019 8.774253 29 C 6.285549 9.388451 12.191968 5.954129 7.825305 30 C 6.759510 10.294908 13.392416 7.157983 8.808784 31 C 8.184057 11.681267 14.638993 8.382207 10.048838 32 H 2.797429 2.360923 6.092896 3.311163 4.052532 33 H 3.241617 3.883417 7.410409 2.565926 2.075255 34 H 3.293340 2.292749 6.379810 3.357263 2.058590 35 H 4.400717 4.958621 6.931780 2.533446 5.181145 36 H 4.822396 3.917937 5.456457 3.125650 5.120327 37 H 3.893434 4.631730 7.088369 3.854999 5.911124 38 H 5.145185 4.566462 6.340629 0.976647 2.465610 39 H 6.426980 4.495221 4.501526 2.331778 3.832905 40 H 6.972896 2.577328 2.611570 5.841835 5.044320 41 H 8.347083 5.199731 2.601008 4.762143 5.369178 42 H 5.780797 3.093201 5.749194 4.832938 2.128633 43 H 2.449401 6.824882 11.106588 6.073539 6.613370 44 H 7.958293 6.126311 6.627504 4.578610 3.128740 45 H 4.435313 8.713657 12.651275 6.959333 8.009147 46 H 4.893345 7.393242 10.047544 3.846593 5.986645 47 H 6.780769 10.862211 14.484346 8.413375 9.692495 48 H 7.109451 9.856389 12.292750 6.110971 8.123413 6 7 8 9 10 6 N 0.000000 7 N 5.117030 0.000000 8 N 6.985162 2.255322 0.000000 9 N 7.602971 10.708921 12.824921 0.000000 10 C 3.191184 2.945108 4.383101 10.308040 0.000000 11 C 2.483681 4.438996 5.825810 10.025337 1.556551 12 C 3.571853 2.419616 3.596777 10.385101 1.549792 13 C 4.631418 3.311417 4.125852 11.733424 1.531781 14 C 3.005315 5.365016 6.865243 10.069509 2.546780 15 C 1.297569 4.891380 6.464187 8.861623 2.529189 16 C 5.501097 4.152253 4.297850 12.858897 2.570166 17 C 5.440792 3.592188 4.418253 12.085027 2.544930 18 C 1.375823 5.982548 7.793630 6.859204 4.382377 19 C 6.832215 5.042110 4.744805 14.146623 3.860735 20 C 6.783142 4.579428 4.853525 13.434331 3.840034 21 C 6.065403 2.199277 1.324118 12.360690 3.507287 22 C 2.314956 6.420928 7.943066 7.768019 4.753070 23 C 7.360812 5.196054 4.986841 14.384260 4.326841 24 C 2.448983 6.709273 8.678261 5.391740 5.484762 25 C 6.430900 1.323533 1.353614 11.832861 4.039376 26 C 3.734762 7.909820 9.799169 4.832231 6.781701 27 C 2.828008 6.495643 8.631791 4.832480 5.530412 28 C 4.870182 8.771783 10.742959 3.509818 7.876685 29 C 4.212116 7.515750 9.685595 3.509869 6.823990 30 C 5.063485 8.598155 10.693582 2.592090 7.897679 31 C 6.457880 9.732789 11.845581 1.163535 9.213908 32 H 3.327940 4.925408 5.933551 10.929999 2.141519 33 H 2.999263 2.717542 4.209051 9.418356 2.165571 34 H 4.022715 3.298841 3.917529 11.048284 2.202770 35 H 2.764379 5.292314 7.051423 9.268773 2.819082 36 H 4.039516 5.460185 6.747549 11.021584 2.763149 37 H 3.252172 6.374535 7.830164 10.137847 3.497059 38 H 3.752339 1.945280 4.033725 9.615185 1.929745 39 H 5.199040 3.496120 4.751801 11.357859 2.709178 40 H 7.576639 5.867179 5.274237 15.005296 4.724261 41 H 7.518821 5.168792 5.456942 13.820752 4.711589 42 H 6.403024 3.227062 2.154179 12.973051 3.908252 43 H 3.358837 7.255811 8.682537 7.738169 5.766171 44 H 7.142352 2.102566 2.149672 12.019977 4.873404 45 H 4.093855 8.330792 10.071747 5.636196 7.082062 46 H 2.452298 5.727944 7.917148 5.653431 4.738440 47 H 5.836962 9.733112 11.645934 3.491050 8.862074 48 H 4.845915 7.644395 9.863544 3.491082 7.148658 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905659 3.060900 0.000000 15 C 1.502808 2.892023 3.854867 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827799 4.486791 17 C 3.560863 3.635363 1.395886 3.611268 4.890555 18 C 3.665173 4.403976 5.861179 4.277690 2.217225 19 C 4.445693 4.370795 2.449857 4.851640 5.829161 20 C 4.740688 4.792128 2.440265 4.674936 6.151902 21 C 4.803761 2.523867 3.402069 5.991571 5.401020 22 C 3.912916 4.503723 6.154439 4.781114 2.437232 23 C 5.074300 5.062672 2.795197 5.183411 6.522050 24 C 4.924530 5.527581 6.982568 5.318044 3.578027 25 C 5.570236 3.465695 4.006472 6.469738 6.135878 26 C 6.153959 6.680162 8.288252 6.583069 4.722114 27 C 5.200640 5.762976 6.971243 5.365799 4.115764 28 C 7.344212 7.806939 9.382596 7.655726 5.970262 29 C 6.562250 7.035122 8.236676 6.632498 5.501282 30 C 7.522311 7.964388 9.362808 7.679874 6.298498 31 C 8.895474 9.287104 10.656577 8.982954 7.708695 32 H 1.094783 2.806552 2.638636 2.154765 2.114111 33 H 2.845085 1.092472 3.455590 4.187974 2.617983 34 H 2.745413 1.088793 2.861040 4.219342 3.076891 35 H 2.163962 4.187652 3.522292 1.090995 2.739821 36 H 2.169374 4.235438 2.686745 1.093193 3.442199 37 H 2.165093 4.704680 4.007925 1.093087 2.733407 38 H 3.225331 2.418228 2.703101 3.786055 3.728879 39 H 3.745912 3.881396 2.131157 3.614597 4.907358 40 H 5.161784 5.049963 3.426966 5.636464 6.479492 41 H 5.623864 5.704643 3.426534 5.379741 7.006991 42 H 4.969417 2.862401 3.711531 6.238401 5.568256 43 H 4.949662 5.364078 7.153255 5.830691 3.498206 44 H 6.419489 4.448443 4.798528 7.183224 6.978369 45 H 6.339643 6.867050 8.569994 6.883364 4.849151 46 H 4.546929 5.148204 6.111331 4.615995 3.708982 47 H 8.285549 8.718859 10.374727 8.627694 6.868255 48 H 7.027541 7.462730 8.476337 6.967917 6.135384 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620434 6.751670 0.000000 19 C 1.385825 2.786133 7.983537 0.000000 20 C 2.762022 1.392007 8.096671 2.428512 0.000000 21 C 3.439806 4.090492 6.840285 4.147271 4.709994 22 C 6.648502 7.243161 1.373373 8.011340 8.523838 23 C 2.370384 2.387634 8.613827 1.388700 1.387839 24 C 7.880870 7.709710 1.467739 9.232343 9.085539 25 C 4.602858 4.080725 7.279511 5.198146 4.728739 26 C 9.106608 9.076540 2.508200 10.473378 10.449401 27 C 8.053409 7.460769 2.478558 9.350497 8.835489 28 C 10.292950 10.057100 3.777476 11.649477 11.440005 29 C 9.369697 8.619464 3.758539 10.646521 9.979850 30 C 10.414115 9.856155 4.267154 11.731498 11.230773 31 C 11.753701 11.064999 5.695683 13.054150 12.426688 32 H 2.755100 3.856959 4.315350 3.989148 4.830243 33 H 4.123337 4.468703 3.612721 5.446803 5.718628 34 H 2.909165 4.161240 4.713596 4.189127 5.156043 35 H 4.550929 3.809547 4.075188 5.572624 4.968520 36 H 3.362247 2.986497 5.339829 4.149057 3.837187 37 H 4.552831 4.616815 4.323558 5.521916 5.572785 38 H 3.982394 2.866211 4.858416 5.029623 4.178669 39 H 3.355141 1.084345 6.524330 3.870426 2.149190 40 H 2.154289 3.869942 8.651530 1.083857 3.414797 41 H 3.846536 2.167049 8.857367 3.404489 1.084607 42 H 3.347980 4.591144 7.109842 3.980646 5.090059 43 H 7.567305 8.279013 2.219687 8.921903 9.548431 44 H 5.483624 4.605691 7.994904 5.958345 5.140063 45 H 9.245782 9.484211 2.740925 10.618017 10.833712 46 H 7.274560 6.487992 2.666023 8.525450 7.850853 47 H 11.234316 11.094273 4.655301 12.600670 12.476553 48 H 9.696984 8.688882 4.628180 10.915234 10.011790 21 22 23 24 25 21 C 0.000000 22 C 6.853979 0.000000 23 C 4.711905 8.835075 0.000000 24 C 7.860147 2.536348 9.745353 0.000000 25 C 2.089819 7.649750 5.229721 8.000224 0.000000 26 C 8.956364 3.029934 11.059104 1.403614 9.169572 27 C 7.983059 3.768191 9.669882 1.403619 7.768437 28 C 10.003374 4.411562 12.148237 2.425141 10.004753 29 C 9.138905 4.951276 10.892410 2.426002 8.732893 30 C 10.088505 5.212548 12.075849 2.799650 9.808812 31 C 11.323836 6.617400 13.335194 4.228206 10.894657 32 H 4.797851 4.233771 4.857102 5.688929 5.924606 33 H 3.247293 3.775277 6.101368 4.631198 3.889945 34 H 2.645779 4.497506 5.139775 5.981655 4.132599 35 H 6.304809 4.871525 5.719382 4.864128 6.452128 36 H 5.961854 5.803183 4.322967 6.375282 6.415488 37 H 6.876189 4.697757 5.948913 5.370432 7.496881 38 H 3.671120 5.579712 5.075995 5.536508 3.129239 39 H 4.554471 7.206538 3.375028 7.309975 4.103396 40 H 4.637628 8.530728 2.164087 9.965423 5.932724 41 H 5.520033 9.390069 2.146721 9.746115 5.204149 42 H 1.080769 6.922502 4.803423 8.247707 3.149716 43 H 7.584387 1.081201 9.807964 2.945851 8.443424 44 H 3.135163 8.478651 5.778297 8.578826 1.081215 45 H 9.135393 2.738641 11.322594 2.164555 9.573092 46 H 7.324984 4.028992 8.748635 2.148145 7.001142 47 H 10.886262 5.076644 13.148503 3.409853 10.947105 48 H 9.441189 5.892836 11.027357 3.411068 8.806325 26 27 28 29 30 26 C 0.000000 27 C 2.417985 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430889 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810329 6.134399 8.076452 7.512761 8.386291 33 H 5.731779 4.910990 6.825670 6.150235 7.008139 34 H 7.024717 6.427997 8.244524 7.740860 8.563060 35 H 6.187768 4.660840 7.125645 5.841476 6.979773 36 H 7.661127 6.340365 8.715505 7.574399 8.680363 37 H 6.510396 5.573859 7.606933 6.818127 7.743827 38 H 6.874860 5.163774 7.721984 6.239782 7.448419 39 H 8.704067 6.881567 9.575428 7.946316 9.241484 40 H 11.149961 10.190610 12.375459 11.514678 12.545619 41 H 11.133070 9.363936 12.047901 10.426391 11.729326 42 H 9.279266 8.531010 10.408209 9.744803 10.622415 43 H 2.927583 4.311138 4.259459 5.312232 5.292628 44 H 9.750849 8.196680 10.477742 9.042644 10.155833 45 H 1.085283 3.406921 2.133555 3.878254 3.390365 46 H 3.396477 1.084716 3.876818 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413148 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785040 0.000000 33 H 8.323002 3.301019 0.000000 34 H 9.926000 2.578047 1.778475 0.000000 35 H 8.219034 3.061664 4.289486 4.727675 0.000000 36 H 9.955275 2.501205 4.743089 4.520064 1.775665 37 H 9.049695 2.483878 4.905977 4.855762 1.774301 38 H 8.613599 4.033235 2.566675 3.473943 3.486924 39 H 10.381232 4.310296 4.507693 4.621307 3.490975 40 H 13.895264 4.521075 6.125992 4.662532 6.452694 41 H 12.859440 5.808494 6.569965 6.159496 5.525960 42 H 11.905569 4.726906 3.641059 2.544244 6.711938 43 H 6.626653 5.172335 4.590762 5.263000 5.934242 44 H 11.147351 6.857702 4.779904 5.184215 7.047459 45 H 4.583086 6.842656 5.943489 7.047656 6.647587 46 H 4.597651 5.563026 4.412773 5.915725 3.817537 47 H 2.673696 8.957244 7.720602 9.090476 8.141754 48 H 2.673387 8.041588 6.636869 8.267003 6.066441 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983397 4.821881 0.000000 39 H 3.133824 4.672216 2.394668 0.000000 40 H 4.961221 6.180790 6.006825 4.954205 0.000000 41 H 4.505166 6.274356 4.731615 2.501102 4.303187 42 H 6.195820 7.016096 4.496717 5.224905 4.234263 43 H 6.849194 5.674900 6.556692 8.261241 9.376025 44 H 7.091667 8.242647 3.647985 4.460065 6.724190 45 H 7.970122 6.712330 7.409593 9.223236 11.207129 46 H 5.513708 4.974499 4.242797 5.854024 9.416239 47 H 9.700406 8.515549 8.757531 10.637825 13.290348 48 H 7.821909 7.237718 6.324675 7.910411 11.839923 41 42 43 44 45 41 H 0.000000 42 H 5.989817 0.000000 43 H 10.432962 7.587121 0.000000 44 H 5.409301 4.166864 9.274847 0.000000 45 H 11.589700 9.337799 2.281270 10.236733 0.000000 46 H 8.334648 7.935567 4.777566 7.400868 4.298872 47 H 13.105060 11.246508 4.716193 11.429255 2.459458 48 H 10.351877 10.136178 6.332071 8.995748 4.963541 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484801 4.307664 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0628046 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1775405961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1232817493 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3169. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3454 3297. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3169. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001350 -0.000001644 -0.000001132 2 9 0.000000884 -0.000001216 0.000001080 3 9 -0.000000689 0.000000895 0.000002654 4 8 -0.000000435 0.000000782 0.000000754 5 7 0.000000156 -0.000000353 0.000002644 6 7 0.000000081 -0.000000169 -0.000001450 7 7 -0.000000169 0.000000216 0.000002735 8 7 0.000000308 -0.000000742 0.000004357 9 7 -0.000000837 0.000001211 -0.000003371 10 6 -0.000000264 0.000000159 0.000000369 11 6 0.000000141 -0.000000454 -0.000000704 12 6 0.000000474 -0.000000824 0.000001240 13 6 -0.000000363 0.000000134 0.000001364 14 6 -0.000000419 0.000000719 -0.000001199 15 6 0.000000510 -0.000000635 -0.000001370 16 6 0.000000337 -0.000000248 0.000000901 17 6 -0.000000652 0.000001106 0.000001669 18 6 0.000000693 -0.000000618 -0.000001790 19 6 0.000000130 -0.000000181 0.000001865 20 6 -0.000000894 0.000001394 0.000001919 21 6 0.000000493 -0.000000981 0.000003076 22 6 0.000001024 -0.000001615 -0.000001992 23 6 -0.000000637 0.000000566 0.000002426 24 6 0.000000172 -0.000000272 -0.000002213 25 6 -0.000000077 0.000000384 0.000003302 26 6 0.000000446 -0.000000764 -0.000002783 27 6 -0.000000361 0.000000475 -0.000001756 28 6 0.000000389 -0.000000317 -0.000003172 29 6 -0.000000699 0.000000990 -0.000002309 30 6 -0.000000357 0.000000450 -0.000002706 31 6 -0.000000440 0.000000921 -0.000003216 32 1 0.000000530 -0.000000728 -0.000000577 33 1 0.000000608 -0.000000842 0.000000866 34 1 0.000001014 -0.000001282 0.000001120 35 1 -0.000000748 0.000001052 -0.000001320 36 1 -0.000000562 0.000000843 -0.000000874 37 1 -0.000000203 0.000000340 -0.000002085 38 1 -0.000000604 0.000000777 0.000001260 39 1 -0.000001242 0.000001612 0.000001298 40 1 0.000000453 -0.000000681 0.000001971 41 1 -0.000001474 0.000002013 0.000002246 42 1 0.000001136 -0.000001521 0.000002976 43 1 0.000001474 -0.000002143 -0.000002211 44 1 -0.000000609 0.000000779 0.000004219 45 1 0.000001107 -0.000001393 -0.000003078 46 1 -0.000000659 0.000000919 -0.000001454 47 1 0.000000596 -0.000000725 -0.000003577 48 1 -0.000001114 0.000001613 -0.000001969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004357 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000069 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= -9.09D-12 DEPred=-2.57D-11 R= 3.53D-01 Trust test= 3.53D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-8.47993883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41544 0.58456 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 -0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 -0.00000 0.00000 -0.00000 2.65198 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 -0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 -0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 -0.00000 0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 -0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 -0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 -0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94106 0.00000 -0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 -0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 -0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 -0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 0.00000 -0.00000 0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 -0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 -0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 -0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 -0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 -0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 0.00000 -0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 -0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 -0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 -0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 -0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 -0.00000 0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 0.00000 -0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 0.00000 -0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 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0.00000 2.10859 A73 2.07375 -0.00000 -0.00000 0.00000 -0.00000 2.07375 A74 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 0.00000 0.00000 -0.00000 0.00000 2.08933 A76 2.10125 0.00000 -0.00000 0.00000 -0.00000 2.10125 A77 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 -0.00000 -0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 -0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 -0.00000 0.00000 -0.00000 2.09323 A83 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 -0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 0.00000 0.00000 -0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12621 0.00000 0.00000 -0.00000 0.00000 3.12622 D5 -2.85312 -0.00000 -0.00000 -0.00000 -0.00000 -2.85312 D6 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0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 -0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.375214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632914 2.627160 2 9 0 -3.562643 -1.018306 1.751370 3 9 0 -6.953614 -0.906257 -1.480892 4 8 0 -0.769908 0.275714 -1.203488 5 7 0 -2.138942 1.986192 0.764082 6 7 0 1.556365 -1.068367 0.257617 7 7 0 -1.855384 2.696719 -0.349250 8 7 0 -3.726559 3.486153 0.631554 9 7 0 8.613725 0.927756 -1.745962 10 6 0 -1.497854 -0.216108 -0.101699 11 6 0 -0.873059 -1.582476 0.305144 12 6 0 -1.381969 0.793746 1.068182 13 6 0 -2.971752 -0.418648 -0.466330 14 6 0 -0.802270 -2.536185 -0.888777 15 6 0 0.489349 -1.405872 0.914313 16 6 0 -3.934342 -0.803531 0.467698 17 6 0 -3.417780 -0.208109 -1.772175 18 6 0 2.655958 -0.964148 1.077936 19 6 0 -5.274487 -0.974052 0.158759 20 6 0 -4.752331 -0.368040 -2.134224 21 6 0 -3.261086 2.458885 1.325342 22 6 0 2.411910 -1.233579 2.402324 23 6 0 -5.660338 -0.748620 -1.156074 24 6 0 3.943102 -0.572114 0.491570 25 6 0 -2.836266 3.584667 -0.383309 26 6 0 5.139615 -0.645031 1.221758 27 6 0 3.982980 -0.109299 -0.832952 28 6 0 6.342532 -0.258820 0.652485 29 6 0 5.180512 0.278072 -1.414077 30 6 0 6.367938 0.206269 -0.671331 31 6 0 7.605674 0.603737 -1.263614 32 1 0 -1.531020 -2.008843 1.069244 33 1 0 -0.331479 1.063786 1.198737 34 1 0 -1.765593 0.383494 2.000917 35 1 0 -0.133808 -2.135196 -1.652083 36 1 0 -1.794020 -2.674813 -1.327281 37 1 0 -0.424452 -3.511203 -0.570292 38 1 0 -0.985480 1.225357 -1.277951 39 1 0 -2.686374 0.083324 -2.517773 40 1 0 -5.988713 -1.269659 0.918525 41 1 0 -5.088770 -0.202651 -3.151980 42 1 0 -3.687198 2.036014 2.224047 43 1 0 3.095208 -1.209221 3.239882 44 1 0 -2.900727 4.328102 -1.165725 45 1 0 5.137243 -1.017423 2.241149 46 1 0 3.057534 -0.055981 -1.396259 47 1 0 7.264159 -0.319562 1.222253 48 1 0 5.204176 0.637862 -2.437771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545654 4.266736 6.301764 0.000000 5 N 4.998352 3.468238 6.048739 2.944710 0.000000 6 N 2.562172 5.332734 8.687257 3.058255 4.821009 7 N 5.869804 4.596602 6.344604 2.787337 1.350837 8 N 7.094576 4.644460 5.845476 4.734563 2.188144 9 N 9.345231 12.817270 15.677242 9.421890 11.092360 10 C 3.815786 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395721 3.814246 12 C 3.593745 2.916440 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952739 4.110230 6.391111 2.829641 4.997052 15 C 1.749184 4.155660 7.834815 2.983042 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233252 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255194 9.944588 4.298688 5.638624 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394373 4.115342 2.358425 4.140094 4.557673 21 C 5.884001 3.516147 5.730087 4.167395 1.340768 22 C 1.712529 6.013765 10.143941 5.040219 5.810423 23 C 7.505944 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623805 11.078840 5.079813 6.603821 25 C 7.016583 5.125606 6.190770 3.986439 2.087555 26 C 4.702765 8.726346 12.394303 6.453840 7.753076 27 C 4.966844 8.027543 10.984719 4.782831 6.664797 28 C 6.077139 9.994842 13.481765 7.370018 8.774277 29 C 6.285550 9.388473 12.191970 5.954146 7.825373 30 C 6.759511 10.294926 13.392418 7.157993 8.808833 31 C 8.184059 11.681287 14.638994 8.382219 10.048894 32 H 2.797432 2.360922 6.092899 3.311163 4.052530 33 H 3.241593 3.883418 7.410409 2.565924 2.075255 34 H 3.293325 2.292751 6.379813 3.357263 2.058590 35 H 4.400727 4.958614 6.931764 2.533446 5.181144 36 H 4.822403 3.917925 5.456446 3.125658 5.120326 37 H 3.893450 4.631727 7.088363 3.854999 5.911124 38 H 5.145165 4.566462 6.340630 0.976646 2.465611 39 H 6.426972 4.495221 4.501525 2.331780 3.832904 40 H 6.972900 2.577328 2.611570 5.841835 5.044319 41 H 8.347079 5.199730 2.601008 4.762145 5.369177 42 H 5.780783 3.093187 5.749175 4.832932 2.128633 43 H 2.449400 6.824889 11.106590 6.073524 6.613364 44 H 7.958272 6.126309 6.627499 4.578610 3.128740 45 H 4.435313 8.713662 12.651276 6.959322 8.009139 46 H 4.893347 7.393266 10.047548 3.846621 5.986727 47 H 6.780769 10.862221 14.484346 8.413370 9.692509 48 H 7.109453 9.856415 12.292753 6.110997 8.123498 6 7 8 9 10 6 N 0.000000 7 N 5.117049 0.000000 8 N 6.985182 2.255322 0.000000 9 N 7.602970 10.708981 12.824998 0.000000 10 C 3.191192 2.945110 4.383095 10.308058 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556551 12 C 3.571874 2.419616 3.596777 10.385146 1.549792 13 C 4.631423 3.311419 4.125840 11.733436 1.531781 14 C 3.005307 5.365019 6.865234 10.069489 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501103 4.152255 4.297839 12.858912 2.570165 17 C 5.440792 3.592189 4.418239 12.085031 2.544930 18 C 1.375824 5.982560 7.793649 6.859205 4.382381 19 C 6.832218 5.042112 4.744791 14.146634 3.860735 20 C 6.783141 4.579430 4.853509 13.434331 3.840033 21 C 6.065425 2.199277 1.324117 12.360760 3.507281 22 C 2.314956 6.420919 7.943066 7.768021 4.753066 23 C 7.360813 5.196057 4.986825 14.384265 4.326840 24 C 2.448983 6.709299 8.678296 5.391741 5.484771 25 C 6.430919 1.323533 1.353615 11.832932 4.039373 26 C 3.734764 7.909827 9.799187 4.832231 6.781704 27 C 2.828005 6.495706 8.631862 4.832480 5.530432 28 C 4.870183 8.771802 10.742991 3.509818 7.876692 29 C 4.212114 7.515820 9.685675 3.509869 6.824011 30 C 5.063484 8.598204 10.693644 2.592090 7.897694 31 C 6.457880 9.732844 11.845652 1.163535 9.213925 32 H 3.327939 4.925409 5.933544 10.929997 2.141520 33 H 2.999290 2.717540 4.209053 9.418409 2.165571 34 H 4.022735 3.298842 3.917529 11.048328 2.202771 35 H 2.764374 5.292316 7.051413 9.268754 2.819080 36 H 4.039511 5.460190 6.747537 11.021567 2.763150 37 H 3.252156 6.374538 7.830156 10.137810 3.497059 38 H 3.752348 1.945283 4.033723 9.615213 1.929745 39 H 5.199039 3.496122 4.751788 11.357860 2.709179 40 H 7.576643 5.867181 5.274225 15.005309 4.724261 41 H 7.518819 5.168794 5.456925 13.820748 4.711589 42 H 6.403045 3.227062 2.154179 12.973122 3.908244 43 H 3.358837 7.255798 8.682535 7.738174 5.766166 44 H 7.142370 2.102566 2.149672 12.020051 4.873403 45 H 4.093859 8.330777 10.071742 5.636195 7.082059 46 H 2.452293 5.728032 7.917237 5.653431 4.738469 47 H 5.836963 9.733120 11.645955 3.491050 8.862078 48 H 4.845911 7.644488 9.863647 3.491083 7.148685 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827791 4.486793 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403991 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851631 5.829162 20 C 4.740688 4.792128 2.440265 4.674930 6.151900 21 C 4.803756 2.523866 3.402058 5.991563 5.401023 22 C 3.912916 4.503720 6.154437 4.781117 2.437232 23 C 5.074300 5.062672 2.795197 5.183402 6.522050 24 C 4.924530 5.527607 6.982573 5.318035 3.578027 25 C 5.570235 3.465695 4.006467 6.469735 6.135879 26 C 6.153960 6.680173 8.288254 6.583070 4.722115 27 C 5.200637 5.763026 6.971255 5.365772 4.115762 28 C 7.344213 7.806959 9.382600 7.655722 5.970263 29 C 6.562247 7.035175 8.236690 6.632471 5.501280 30 C 7.522310 7.964426 9.362817 7.679858 6.298498 31 C 8.895473 9.287147 10.656588 8.982936 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617988 34 H 2.745414 1.088793 2.861042 4.219342 3.076898 35 H 2.163962 4.187654 3.522282 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786057 3.728875 39 H 3.745912 3.881397 2.131157 3.614596 4.907355 40 H 5.161783 5.049963 3.426966 5.636454 6.479495 41 H 5.623864 5.704643 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711517 6.238388 5.568260 43 H 4.949662 5.364073 7.153253 5.830695 3.498206 44 H 6.419489 4.448443 4.798525 7.183221 6.978369 45 H 6.339648 6.867045 8.569993 6.883378 4.849155 46 H 4.546924 5.148270 6.111348 4.615955 3.708979 47 H 8.285551 8.718871 10.374729 8.627696 6.868256 48 H 7.027536 7.462794 8.476354 6.967880 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620441 6.751668 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090479 6.840305 4.147258 4.709980 22 C 6.648505 7.243156 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880878 7.709710 1.467739 9.232349 9.085538 25 C 4.602854 4.080718 7.279525 5.198141 4.728731 26 C 9.106613 9.076538 2.508201 10.473382 10.449398 27 C 8.053423 7.460774 2.478558 9.350507 8.835491 28 C 10.292958 10.057099 3.777476 11.649483 11.440002 29 C 9.369712 8.619469 3.758539 10.646532 9.979852 30 C 10.414127 9.856157 4.267155 11.731507 11.230773 31 C 11.753714 11.065002 5.695684 13.054161 12.426688 32 H 2.755102 3.856963 4.315350 3.989151 4.830247 33 H 4.123337 4.468702 3.612740 5.446804 5.718627 34 H 2.909168 4.161242 4.713613 4.189131 5.156045 35 H 4.550919 3.809535 4.075187 5.572611 4.968506 36 H 3.362235 2.986495 5.339827 4.149043 3.837181 37 H 4.552827 4.616813 4.323549 5.521910 5.572781 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651536 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347963 4.591129 7.109864 3.980628 5.090041 43 H 7.567308 8.279007 2.219687 8.921907 9.548428 44 H 5.483621 4.605686 7.994916 5.958341 5.140057 45 H 9.245784 9.484207 2.740926 10.618020 10.833709 46 H 7.274578 6.488000 2.666022 8.525462 7.850857 47 H 11.234322 11.094270 4.655302 12.600675 12.476550 48 H 9.697003 8.688890 4.628180 10.915247 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711892 8.835076 0.000000 24 C 7.860182 2.536349 9.745355 0.000000 25 C 2.089819 7.649745 5.229716 8.000254 0.000000 26 C 8.956383 3.029934 11.059105 1.403614 9.169583 27 C 7.983125 3.768193 9.669887 1.403619 7.768505 28 C 10.003406 4.411562 12.148238 2.425141 10.004779 29 C 9.138979 4.951279 10.892415 2.426003 8.732971 30 C 10.088562 5.212550 12.075852 2.799651 9.808868 31 C 11.323901 6.617403 13.335198 4.228206 10.894723 32 H 4.797844 4.233772 4.857105 5.688929 5.924604 33 H 3.247296 3.775273 6.101368 4.631230 3.889945 34 H 2.645779 4.497508 5.139778 5.981681 4.132600 35 H 6.304801 4.871530 5.719367 4.864121 6.452123 36 H 5.961841 5.803185 4.322956 6.375275 6.415485 37 H 6.876182 4.697762 5.948908 5.370413 7.496878 38 H 3.671118 5.579699 5.075997 5.536518 3.129239 39 H 4.554461 7.206530 3.375028 7.309972 4.103389 40 H 4.637617 8.530734 2.164087 9.965431 5.932720 41 H 5.520019 9.390064 2.146722 9.746111 5.204141 42 H 1.080769 6.922509 4.803404 8.247744 3.149717 43 H 7.584388 1.081201 9.807965 2.945853 8.443415 44 H 3.135163 8.478643 5.778292 8.578855 1.081215 45 H 9.135390 2.738639 11.322594 2.164555 9.573080 46 H 7.325068 4.028995 8.748641 2.148144 7.001232 47 H 10.886284 5.076644 13.148504 3.409853 10.947119 48 H 9.441282 5.892839 11.027363 3.411068 8.806428 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428556 32 H 6.810331 6.134396 8.076453 7.512757 8.386289 33 H 5.731793 4.911053 6.825694 6.150300 7.008186 34 H 7.024731 6.428044 8.244545 7.740909 8.563097 35 H 6.187773 4.660813 7.125644 5.841448 6.979758 36 H 7.661129 6.340343 8.715502 7.574376 8.680349 37 H 6.510394 5.573814 7.606922 6.818080 7.743796 38 H 6.874858 5.163809 7.721990 6.239819 7.448441 39 H 8.704061 6.881570 9.575424 7.946318 9.241484 40 H 11.149968 10.190621 12.375467 11.514691 12.545630 41 H 11.133065 9.363933 12.047895 10.426388 11.729322 42 H 9.279289 8.531074 10.408244 9.744875 10.622473 43 H 2.927582 4.311142 4.259460 5.312237 5.292633 44 H 9.750858 8.196749 10.477767 9.042724 10.155889 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323053 3.301017 0.000000 34 H 9.926042 2.578045 1.778475 0.000000 35 H 8.219017 3.061664 4.289491 4.727677 0.000000 36 H 9.955259 2.501203 4.743092 4.520061 1.775665 37 H 9.049661 2.483879 4.905980 4.855764 1.774301 38 H 8.613625 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310301 4.507692 4.621309 3.490966 40 H 13.895276 4.521077 6.125992 4.662535 6.452681 41 H 12.859436 5.808498 6.569964 6.159498 5.525945 42 H 11.905635 4.726896 3.641063 2.544243 6.711927 43 H 6.626658 5.172335 4.590753 5.262999 5.934248 44 H 11.147419 6.857701 4.779904 5.184215 7.047455 45 H 4.583086 6.842661 5.943481 7.047654 6.647605 46 H 4.597652 5.563021 4.412855 5.915783 3.817492 47 H 2.673696 8.957245 7.720616 9.090490 8.141759 48 H 2.673387 8.041583 6.636947 8.267063 6.066401 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133829 4.672216 2.394669 0.000000 40 H 4.961205 6.180784 6.006826 4.954205 0.000000 41 H 4.505163 6.274352 4.731615 2.501101 4.303187 42 H 6.195801 7.016086 4.496713 5.224892 4.234246 43 H 6.849197 5.674907 6.556676 8.261232 9.376032 44 H 7.091666 8.242645 3.647985 4.460059 6.724187 45 H 7.970135 6.712347 7.409579 9.223229 11.207134 46 H 5.513675 4.974436 4.242851 5.854030 9.416253 47 H 9.700409 8.515546 8.757530 10.637820 13.290355 48 H 7.821876 7.237657 6.324727 7.910416 11.839937 41 42 43 44 45 41 H 0.000000 42 H 5.989799 0.000000 43 H 10.432957 7.587127 0.000000 44 H 5.409294 4.166864 9.274835 0.000000 45 H 11.589695 9.337801 2.281263 10.236718 0.000000 46 H 8.334646 7.935645 4.777572 7.400960 4.298872 47 H 13.105054 11.246534 4.716192 11.429266 2.459457 48 H 10.351874 10.136266 6.332077 8.995856 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1771546912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228958035 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2234. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2234. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2876 1264. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001253 -0.000001735 -0.000001398 2 9 0.000000839 -0.000001200 0.000000997 3 9 -0.000000668 0.000000885 0.000002689 4 8 -0.000000555 0.000000777 0.000000587 5 7 0.000000458 -0.000000553 0.000002252 6 7 0.000000138 -0.000000161 -0.000001377 7 7 -0.000000246 0.000000190 0.000002703 8 7 0.000000284 -0.000000409 0.000003991 9 7 -0.000000790 0.000001243 -0.000003402 10 6 -0.000000025 0.000000050 0.000000568 11 6 0.000000183 -0.000000222 -0.000000576 12 6 0.000000483 -0.000000726 0.000001192 13 6 -0.000000190 0.000000259 0.000001155 14 6 -0.000000381 0.000000557 -0.000001258 15 6 0.000000444 -0.000000617 -0.000001151 16 6 0.000000251 -0.000000377 0.000001406 17 6 -0.000000840 0.000001114 0.000001457 18 6 0.000000537 -0.000000695 -0.000001827 19 6 0.000000085 -0.000000174 0.000001854 20 6 -0.000000988 0.000001335 0.000002015 21 6 0.000000572 -0.000000915 0.000003192 22 6 0.000001164 -0.000001562 -0.000001956 23 6 -0.000000525 0.000000690 0.000002152 24 6 0.000000215 -0.000000301 -0.000002199 25 6 -0.000000208 0.000000182 0.000003743 26 6 0.000000599 -0.000000763 -0.000002815 27 6 -0.000000360 0.000000580 -0.000001899 28 6 0.000000337 -0.000000365 -0.000003151 29 6 -0.000000636 0.000000978 -0.000002201 30 6 -0.000000287 0.000000495 -0.000002808 31 6 -0.000000678 0.000000864 -0.000003096 32 1 0.000000526 -0.000000732 -0.000000581 33 1 0.000000559 -0.000000810 0.000000882 34 1 0.000000937 -0.000001354 0.000001121 35 1 -0.000000734 0.000001073 -0.000001322 36 1 -0.000000589 0.000000839 -0.000000894 37 1 -0.000000219 0.000000356 -0.000002082 38 1 -0.000000604 0.000000809 0.000001291 39 1 -0.000001168 0.000001610 0.000001340 40 1 0.000000450 -0.000000682 0.000002000 41 1 -0.000001457 0.000002000 0.000002286 42 1 0.000001017 -0.000001536 0.000003131 43 1 0.000001533 -0.000002113 -0.000002211 44 1 -0.000000582 0.000000710 0.000004244 45 1 0.000001072 -0.000001437 -0.000003041 46 1 -0.000000642 0.000000940 -0.000001439 47 1 0.000000573 -0.000000743 -0.000003588 48 1 -0.000001137 0.000001646 -0.000001978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004244 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000015 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= -1.96D-11 DEPred=-3.38D-11 R= 5.79D-01 Trust test= 5.79D-01 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.82043663D-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= 1.87190243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 0.00000 0.00000 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0.00000 2.10887 A59 2.25274 0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 0.00000 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0.00783 0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.435932D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632928 2.627159 2 9 0 -3.562641 -1.018299 1.751374 3 9 0 -6.953619 -0.906252 -1.480881 4 8 0 -0.769909 0.275703 -1.203495 5 7 0 -2.138933 1.986192 0.764072 6 7 0 1.556362 -1.068370 0.257617 7 7 0 -1.855376 2.696713 -0.349263 8 7 0 -3.726542 3.486161 0.631545 9 7 0 8.613717 0.927781 -1.745952 10 6 0 -1.497854 -0.216113 -0.101703 11 6 0 -0.873061 -1.582481 0.305144 12 6 0 -1.381963 0.793745 1.068174 13 6 0 -2.971753 -0.418651 -0.466330 14 6 0 -0.802274 -2.536194 -0.888774 15 6 0 0.489347 -1.405878 0.914313 16 6 0 -3.934341 -0.803528 0.467703 17 6 0 -3.417783 -0.208116 -1.772174 18 6 0 2.655956 -0.964154 1.077936 19 6 0 -5.274488 -0.974045 0.158767 20 6 0 -4.752335 -0.368044 -2.134220 21 6 0 -3.261072 2.458893 1.325335 22 6 0 2.411909 -1.233591 2.402323 23 6 0 -5.660341 -0.748618 -1.156067 24 6 0 3.943099 -0.572114 0.491571 25 6 0 -2.836254 3.584666 -0.383322 26 6 0 5.139614 -0.645046 1.221754 27 6 0 3.982973 -0.109279 -0.832944 28 6 0 6.342530 -0.258828 0.652483 29 6 0 5.180505 0.278098 -1.414066 30 6 0 6.367932 0.206281 -0.671326 31 6 0 7.605667 0.603757 -1.263606 32 1 0 -1.531023 -2.008845 1.069245 33 1 0 -0.331472 1.063781 1.198727 34 1 0 -1.765587 0.383497 2.000911 35 1 0 -0.133810 -2.135209 -1.652081 36 1 0 -1.794024 -2.674820 -1.327279 37 1 0 -0.424460 -3.511212 -0.570286 38 1 0 -0.985478 1.225347 -1.277961 39 1 0 -2.686378 0.083313 -2.517775 40 1 0 -5.988713 -1.269648 0.918536 41 1 0 -5.088776 -0.202658 -3.151976 42 1 0 -3.687182 2.036028 2.224044 43 1 0 3.095208 -1.209234 3.239881 44 1 0 -2.900715 4.328099 -1.165741 45 1 0 5.137244 -1.017454 2.241139 46 1 0 3.057526 -0.055951 -1.396247 47 1 0 7.264158 -0.319581 1.222247 48 1 0 5.204166 0.637904 -2.437755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545661 4.266737 6.301764 0.000000 5 N 4.998359 3.468238 6.048739 2.944710 0.000000 6 N 2.562172 5.332730 8.687257 3.058254 4.821001 7 N 5.869812 4.596601 6.344604 2.787336 1.350837 8 N 7.094583 4.644463 5.845482 4.734564 2.188144 9 N 9.345230 12.817262 15.677241 9.421884 11.092336 10 C 3.815790 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395722 3.814246 12 C 3.593752 2.916440 6.358539 2.409037 1.444788 13 C 4.998384 2.372116 4.137913 2.423562 2.826791 14 C 3.952736 4.110233 6.391114 2.829640 4.997052 15 C 1.749183 4.155658 7.834814 2.983044 4.293782 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233254 3.618393 3.615851 2.751129 3.589288 18 C 2.536736 6.255190 9.944587 4.298689 5.638618 19 C 6.554717 2.338541 2.347876 4.869175 4.354435 20 C 7.394374 4.115342 2.358425 4.140093 4.557674 21 C 5.884007 3.516150 5.730092 4.167397 1.340768 22 C 1.712529 6.013762 10.143941 5.040224 5.810424 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623800 11.078839 5.079812 6.603809 25 C 7.016590 5.125607 6.190773 3.986439 2.087555 26 C 4.702764 8.726343 12.394302 6.453842 7.753072 27 C 4.966843 8.027535 10.984718 4.782825 6.664773 28 C 6.077139 9.994837 13.481764 7.370019 8.774268 29 C 6.285550 9.388464 12.191969 5.954139 7.825346 30 C 6.759511 10.294919 13.392417 7.157989 8.808814 31 C 8.184058 11.681279 14.638994 8.382214 10.048872 32 H 2.797431 2.360922 6.092898 3.311163 4.052531 33 H 3.241602 3.883417 7.410409 2.565924 2.075255 34 H 3.293331 2.292750 6.379812 3.357263 2.058590 35 H 4.400723 4.958616 6.931770 2.533446 5.181144 36 H 4.822401 3.917930 5.456450 3.125655 5.120327 37 H 3.893444 4.631728 7.088365 3.854999 5.911124 38 H 5.145173 4.566462 6.340630 0.976647 2.465611 39 H 6.426975 4.495221 4.501525 2.331780 3.832905 40 H 6.972898 2.577328 2.611570 5.841835 5.044320 41 H 8.347080 5.199730 2.601008 4.762144 5.369178 42 H 5.780788 3.093192 5.749182 4.832934 2.128633 43 H 2.449400 6.824886 11.106589 6.073530 6.613366 44 H 7.958280 6.126309 6.627501 4.578610 3.128740 45 H 4.435313 8.713661 12.651275 6.959326 8.009143 46 H 4.893346 7.393256 10.047546 3.846609 5.986694 47 H 6.780769 10.862217 14.484346 8.413372 9.692504 48 H 7.109452 9.856404 12.292752 6.110987 8.123464 6 7 8 9 10 6 N 0.000000 7 N 5.117042 0.000000 8 N 6.985174 2.255322 0.000000 9 N 7.602970 10.708957 12.824968 0.000000 10 C 3.191189 2.945109 4.383097 10.308051 0.000000 11 C 2.483680 4.438998 5.825807 10.025337 1.556551 12 C 3.571866 2.419616 3.596777 10.385128 1.549792 13 C 4.631421 3.311419 4.125844 11.733431 1.531781 14 C 3.005310 5.365018 6.865237 10.069497 2.546780 15 C 1.297568 4.891381 6.464188 8.861623 2.529189 16 C 5.501100 4.152254 4.297843 12.858906 2.570165 17 C 5.440792 3.592189 4.418244 12.085030 2.544930 18 C 1.375824 5.982555 7.793642 6.859204 4.382379 19 C 6.832217 5.042112 4.744796 14.146630 3.860735 20 C 6.783141 4.579430 4.853515 13.434331 3.840033 21 C 6.065417 2.199277 1.324118 12.360733 3.507283 22 C 2.314956 6.420922 7.943066 7.768020 4.753067 23 C 7.360812 5.196056 4.986831 14.384263 4.326840 24 C 2.448983 6.709289 8.678283 5.391741 5.484768 25 C 6.430911 1.323533 1.353615 11.832904 4.039374 26 C 3.734763 7.909825 9.799181 4.832231 6.781703 27 C 2.828006 6.495681 8.631834 4.832480 5.530424 28 C 4.870183 8.771795 10.742979 3.509818 7.876690 29 C 4.212114 7.515792 9.685644 3.509869 6.824003 30 C 5.063484 8.598185 10.693620 2.592090 7.897688 31 C 6.457880 9.732822 11.845625 1.163535 9.213919 32 H 3.327939 4.925409 5.933547 10.929998 2.141520 33 H 2.999279 2.717541 4.209053 9.418388 2.165571 34 H 4.022728 3.298841 3.917529 11.048311 2.202771 35 H 2.764376 5.292315 7.051416 9.268762 2.819081 36 H 4.039513 5.460188 6.747541 11.021574 2.763149 37 H 3.252162 6.374537 7.830159 10.137825 3.497059 38 H 3.752344 1.945282 4.033724 9.615202 1.929745 39 H 5.199040 3.496122 4.751793 11.357860 2.709178 40 H 7.576641 5.867181 5.274229 15.005304 4.724261 41 H 7.518819 5.168794 5.456931 13.820749 4.711589 42 H 6.403037 3.227062 2.154179 12.973095 3.908247 43 H 3.358837 7.255803 8.682536 7.738172 5.766168 44 H 7.142363 2.102566 2.149672 12.020022 4.873403 45 H 4.093858 8.330784 10.071746 5.636195 7.082061 46 H 2.452295 5.727996 7.917201 5.653431 4.738457 47 H 5.836963 9.733118 11.645948 3.491050 8.862077 48 H 4.845913 7.644451 9.863606 3.491083 7.148675 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060896 0.000000 15 C 1.502808 2.892026 3.854867 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827794 4.486792 17 C 3.560863 3.635363 1.395886 3.611265 4.890554 18 C 3.665174 4.403986 5.861180 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851634 5.829162 20 C 4.740688 4.792128 2.440265 4.674932 6.151901 21 C 4.803758 2.523866 3.402062 5.991566 5.401022 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074300 5.062672 2.795197 5.183405 6.522050 24 C 4.924530 5.527597 6.982571 5.318038 3.578027 25 C 5.570235 3.465695 4.006469 6.469736 6.135879 26 C 6.153960 6.680170 8.288253 6.583069 4.722115 27 C 5.200638 5.763006 6.971250 5.365783 4.115763 28 C 7.344213 7.806952 9.382598 7.655723 5.970262 29 C 6.562248 7.035154 8.236684 6.632482 5.501281 30 C 7.522310 7.964411 9.362814 7.679864 6.298498 31 C 8.895473 9.287130 10.656584 8.982943 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187976 2.617986 34 H 2.745414 1.088793 2.861041 4.219342 3.076895 35 H 2.163962 4.187653 3.522286 1.090995 2.739822 36 H 2.169374 4.235438 2.686741 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728876 39 H 3.745912 3.881397 2.131157 3.614596 4.907356 40 H 5.161783 5.049963 3.426966 5.636458 6.479494 41 H 5.623864 5.704643 3.426534 5.379737 7.006990 42 H 4.969412 2.862401 3.711522 6.238393 5.568259 43 H 4.949662 5.364075 7.153253 5.830693 3.498206 44 H 6.419489 4.448443 4.798526 7.183222 6.978369 45 H 6.339646 6.867048 8.569993 6.883372 4.849154 46 H 4.546927 5.148244 6.111341 4.615971 3.708980 47 H 8.285550 8.718867 10.374728 8.627695 6.868256 48 H 7.027538 7.462769 8.476347 6.967895 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620438 6.751669 0.000000 19 C 1.385825 2.786133 7.983540 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439798 4.090484 6.840298 4.147263 4.709986 22 C 6.648504 7.243158 1.373373 8.011342 8.523836 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880875 7.709710 1.467739 9.232347 9.085538 25 C 4.602856 4.080720 7.279519 5.198143 4.728734 26 C 9.106611 9.076539 2.508201 10.473381 10.449399 27 C 8.053418 7.460772 2.478558 9.350503 8.835490 28 C 10.292955 10.057100 3.777476 11.649481 11.440003 29 C 9.369706 8.619467 3.758539 10.646527 9.979851 30 C 10.414122 9.856156 4.267154 11.731504 11.230773 31 C 11.753709 11.065000 5.695683 13.054156 12.426688 32 H 2.755101 3.856962 4.315350 3.989150 4.830245 33 H 4.123337 4.468702 3.612732 5.446803 5.718627 34 H 2.909167 4.161242 4.713606 4.189130 5.156044 35 H 4.550923 3.809539 4.075188 5.572616 4.968511 36 H 3.362239 2.986496 5.339828 4.149048 3.837183 37 H 4.552829 4.616814 4.323552 5.521912 5.572782 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524328 3.870426 2.149190 40 H 2.154289 3.869942 8.651534 1.083857 3.414797 41 H 3.846536 2.167049 8.857365 3.404489 1.084607 42 H 3.347969 4.591134 7.109856 3.980634 5.090047 43 H 7.567307 8.279009 2.219687 8.921905 9.548429 44 H 5.483622 4.605688 7.994912 5.958343 5.140059 45 H 9.245783 9.484208 2.740926 10.618019 10.833710 46 H 7.274571 6.487996 2.666023 8.525457 7.850855 47 H 11.234320 11.094271 4.655301 12.600673 12.476551 48 H 9.696995 8.688887 4.628180 10.915241 10.011791 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711897 8.835075 0.000000 24 C 7.860168 2.536349 9.745355 0.000000 25 C 2.089819 7.649747 5.229718 8.000243 0.000000 26 C 8.956377 3.029934 11.059104 1.403614 9.169580 27 C 7.983099 3.768192 9.669885 1.403619 7.768478 28 C 10.003395 4.411562 12.148237 2.425141 10.004770 29 C 9.138950 4.951277 10.892413 2.426002 8.732940 30 C 10.088540 5.212549 12.075851 2.799651 9.808847 31 C 11.323876 6.617402 13.335196 4.228206 10.894697 32 H 4.797847 4.233772 4.857104 5.688929 5.924605 33 H 3.247295 3.775275 6.101369 4.631218 3.889945 34 H 2.645779 4.497507 5.139777 5.981671 4.132600 35 H 6.304803 4.871528 5.719372 4.864124 6.452125 36 H 5.961846 5.803184 4.322960 6.375278 6.415486 37 H 6.876184 4.697760 5.948910 5.370420 7.496879 38 H 3.671119 5.579704 5.075996 5.536514 3.129239 39 H 4.554465 7.206533 3.375028 7.309973 4.103392 40 H 4.637621 8.530731 2.164087 9.965428 5.932722 41 H 5.520025 9.390066 2.146722 9.746112 5.204145 42 H 1.080769 6.922507 4.803411 8.247730 3.149717 43 H 7.584388 1.081201 9.807965 2.945852 8.443419 44 H 3.135163 8.478646 5.778294 8.578843 1.081215 45 H 9.135393 2.738640 11.322594 2.164555 9.573086 46 H 7.325034 4.028994 8.748639 2.148144 7.001196 47 H 10.886277 5.076644 13.148504 3.409853 10.947115 48 H 9.441245 5.892838 11.027361 3.411068 8.806387 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810330 6.134397 8.076452 7.512759 8.386290 33 H 5.731788 4.911028 6.825685 6.150274 7.008168 34 H 7.024726 6.428025 8.244537 7.740889 8.563083 35 H 6.187771 4.660824 7.125644 5.841459 6.979764 36 H 7.661128 6.340352 8.715503 7.574385 8.680354 37 H 6.510394 5.573832 7.606926 6.818098 7.743808 38 H 6.874860 5.163795 7.721988 6.239804 7.448433 39 H 8.704064 6.881569 9.575425 7.946317 9.241484 40 H 11.149965 10.190617 12.375464 11.514685 12.545625 41 H 11.133067 9.363934 12.047897 10.426389 11.729323 42 H 9.279281 8.531049 10.408232 9.744847 10.622451 43 H 2.927582 4.311140 4.259460 5.312235 5.292631 44 H 9.750855 8.196721 10.477758 9.042692 10.155867 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323033 3.301018 0.000000 34 H 9.926026 2.578046 1.778475 0.000000 35 H 8.219024 3.061664 4.289489 4.727677 0.000000 36 H 9.955266 2.501204 4.743091 4.520062 1.775665 37 H 9.049674 2.483879 4.905978 4.855763 1.774301 38 H 8.613615 4.033235 2.566673 3.473943 3.486924 39 H 10.381232 4.310299 4.507692 4.621308 3.490969 40 H 13.895271 4.521076 6.125992 4.662534 6.452686 41 H 12.859437 5.808496 6.569964 6.159498 5.525950 42 H 11.905610 4.726899 3.641061 2.544244 6.711931 43 H 6.626656 5.172335 4.590756 5.263000 5.934246 44 H 11.147392 6.857702 4.779904 5.184215 7.047456 45 H 4.583086 6.842659 5.943485 7.047656 6.647598 46 H 4.597651 5.563023 4.412822 5.915760 3.817510 47 H 2.673696 8.957245 7.720611 9.090486 8.141757 48 H 2.673387 8.041585 6.636916 8.267039 6.066418 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983401 4.821881 0.000000 39 H 3.133827 4.672215 2.394669 0.000000 40 H 4.961211 6.180786 6.006825 4.954205 0.000000 41 H 4.505163 6.274353 4.731615 2.501101 4.303187 42 H 6.195808 7.016090 4.496714 5.224897 4.234252 43 H 6.849196 5.674904 6.556682 8.261235 9.376029 44 H 7.091666 8.242646 3.647985 4.460061 6.724188 45 H 7.970129 6.712339 7.409585 9.223232 11.207132 46 H 5.513689 4.974461 4.242829 5.854028 9.416247 47 H 9.700407 8.515547 8.757531 10.637822 13.290353 48 H 7.821890 7.237681 6.324706 7.910414 11.839932 41 42 43 44 45 41 H 0.000000 42 H 5.989806 0.000000 43 H 10.432959 7.587125 0.000000 44 H 5.409298 4.166864 9.274839 0.000000 45 H 11.589697 9.337802 2.281266 10.236725 0.000000 46 H 8.334647 7.935613 4.777569 7.400922 4.298872 47 H 13.105056 11.246526 4.716193 11.429263 2.459457 48 H 10.351875 10.136231 6.332075 8.995813 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1773268460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230679720 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1275 578. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001288 -0.000001704 -0.000001323 2 9 0.000000849 -0.000001208 0.000001026 3 9 -0.000000683 0.000000885 0.000002674 4 8 -0.000000517 0.000000773 0.000000635 5 7 0.000000302 -0.000000482 0.000002405 6 7 0.000000106 -0.000000179 -0.000001424 7 7 -0.000000165 0.000000195 0.000002702 8 7 0.000000284 -0.000000558 0.000004122 9 7 -0.000000777 0.000001232 -0.000003409 10 6 -0.000000112 0.000000077 0.000000510 11 6 0.000000165 -0.000000292 -0.000000623 12 6 0.000000491 -0.000000754 0.000001207 13 6 -0.000000257 0.000000223 0.000001210 14 6 -0.000000393 0.000000603 -0.000001243 15 6 0.000000464 -0.000000614 -0.000001205 16 6 0.000000278 -0.000000333 0.000001228 17 6 -0.000000762 0.000001113 0.000001547 18 6 0.000000576 -0.000000673 -0.000001812 19 6 0.000000109 -0.000000181 0.000001860 20 6 -0.000000962 0.000001355 0.000001979 21 6 0.000000565 -0.000000939 0.000003152 22 6 0.000001106 -0.000001582 -0.000001933 23 6 -0.000000550 0.000000650 0.000002255 24 6 0.000000208 -0.000000290 -0.000002202 25 6 -0.000000187 0.000000269 0.000003614 26 6 0.000000601 -0.000000752 -0.000002780 27 6 -0.000000352 0.000000562 -0.000001913 28 6 0.000000349 -0.000000311 -0.000003243 29 6 -0.000000563 0.000000966 -0.000002185 30 6 -0.000000236 0.000000503 -0.000002824 31 6 -0.000000770 0.000000838 -0.000003049 32 1 0.000000533 -0.000000731 -0.000000579 33 1 0.000000573 -0.000000817 0.000000878 34 1 0.000000963 -0.000001329 0.000001113 35 1 -0.000000741 0.000001066 -0.000001318 36 1 -0.000000576 0.000000840 -0.000000886 37 1 -0.000000214 0.000000354 -0.000002084 38 1 -0.000000604 0.000000803 0.000001282 39 1 -0.000001193 0.000001616 0.000001327 40 1 0.000000452 -0.000000685 0.000001987 41 1 -0.000001467 0.000002008 0.000002268 42 1 0.000001058 -0.000001521 0.000003059 43 1 0.000001523 -0.000002119 -0.000002209 44 1 -0.000000587 0.000000735 0.000004229 45 1 0.000001071 -0.000001416 -0.000003039 46 1 -0.000000657 0.000000921 -0.000001445 47 1 0.000000560 -0.000000735 -0.000003571 48 1 -0.000001148 0.000001615 -0.000001971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004229 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000032 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 6.37D-12 DEPred=-1.44D-12 R=-4.43D+00 Trust test=-4.43D+00 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.38025723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53369 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 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D101 -3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00001 -0.00001 0.02244 D103 0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.640102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632883 2.627164 2 9 0 -3.562649 -1.018325 1.751360 3 9 0 -6.953604 -0.906269 -1.480919 4 8 0 -0.769906 0.275739 -1.203469 5 7 0 -2.138962 1.986192 0.764105 6 7 0 1.556370 -1.068361 0.257616 7 7 0 -1.855401 2.696732 -0.349216 8 7 0 -3.726595 3.486136 0.631574 9 7 0 8.613741 0.927698 -1.745985 10 6 0 -1.497856 -0.216096 -0.101690 11 6 0 -0.873055 -1.582465 0.305144 12 6 0 -1.381983 0.793749 1.068200 13 6 0 -2.971750 -0.418642 -0.466331 14 6 0 -0.802262 -2.536165 -0.888784 15 6 0 0.489353 -1.405858 0.914314 16 6 0 -3.934342 -0.803541 0.467689 17 6 0 -3.417773 -0.208093 -1.772176 18 6 0 2.655963 -0.964136 1.077936 19 6 0 -5.274485 -0.974068 0.158741 20 6 0 -4.752320 -0.368030 -2.134234 21 6 0 -3.261119 2.458867 1.325358 22 6 0 2.411911 -1.233553 2.402326 23 6 0 -5.660330 -0.748627 -1.156092 24 6 0 3.943109 -0.572113 0.491567 25 6 0 -2.836292 3.584669 -0.383279 26 6 0 5.139616 -0.644996 1.221766 27 6 0 3.982994 -0.109346 -0.832972 28 6 0 6.342536 -0.258799 0.652488 29 6 0 5.180529 0.278009 -1.414102 30 6 0 6.367949 0.206240 -0.671345 31 6 0 7.605687 0.603693 -1.263634 32 1 0 -1.531013 -2.008840 1.069241 33 1 0 -0.331495 1.063794 1.198763 34 1 0 -1.765608 0.383487 2.000931 35 1 0 -0.133804 -2.135166 -1.652089 36 1 0 -1.794012 -2.674797 -1.327287 37 1 0 -0.424436 -3.511183 -0.570306 38 1 0 -0.985483 1.225382 -1.277926 39 1 0 -2.686365 0.083352 -2.517767 40 1 0 -5.988713 -1.269688 0.918500 41 1 0 -5.088755 -0.202633 -3.151990 42 1 0 -3.687235 2.035982 2.224054 43 1 0 3.095208 -1.209190 3.239886 44 1 0 -2.900754 4.328112 -1.165688 45 1 0 5.137240 -1.017348 2.241172 46 1 0 3.057552 -0.056054 -1.396288 47 1 0 7.264158 -0.319514 1.222266 48 1 0 5.204198 0.637762 -2.437809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454875 0.000000 3 F 8.771110 4.686017 0.000000 4 O 4.545639 4.266736 6.301765 0.000000 5 N 4.998334 3.468238 6.048738 2.944710 0.000000 6 N 2.562172 5.332742 8.687257 3.058257 4.821028 7 N 5.869783 4.596604 6.344607 2.787338 1.350837 8 N 7.094560 4.644455 5.845463 4.734559 2.188144 9 N 9.345233 12.817289 15.677241 9.421899 11.092411 10 C 3.815777 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373409 2.395721 3.814247 12 C 3.593728 2.916440 6.358539 2.409036 1.444788 13 C 4.998378 2.372116 4.137913 2.423563 2.826789 14 C 3.952748 4.110223 6.391102 2.829643 4.997052 15 C 1.749184 4.155664 7.834815 2.983036 4.293787 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233247 3.618393 3.615851 2.751131 3.589285 18 C 2.536737 6.255203 9.944589 4.298683 5.638637 19 C 6.554720 2.338541 2.347876 4.869175 4.354435 20 C 7.394370 4.115342 2.358425 4.140095 4.557672 21 C 5.883987 3.516142 5.730076 4.167392 1.340768 22 C 1.712529 6.013772 10.143943 5.040206 5.810420 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623817 11.078840 5.079814 6.603847 25 C 7.016563 5.125605 6.190766 3.986437 2.087555 26 C 4.702765 8.726355 12.394303 6.453834 7.753084 27 C 4.966845 8.027562 10.984721 4.782846 6.664855 28 C 6.077140 9.994853 13.481764 7.370016 8.774295 29 C 6.285552 9.388493 12.191971 5.954162 7.825435 30 C 6.759513 10.294943 13.392418 7.158000 8.808876 31 C 8.184060 11.681304 14.638994 8.382227 10.048942 32 H 2.797434 2.360921 6.092903 3.311163 4.052529 33 H 3.241570 3.883418 7.410409 2.565921 2.075255 34 H 3.293312 2.292753 6.379815 3.357263 2.058590 35 H 4.400735 4.958606 6.931750 2.533446 5.181144 36 H 4.822410 3.917913 5.456435 3.125666 5.120325 37 H 3.893466 4.631722 7.088358 3.855000 5.911124 38 H 5.145147 4.566462 6.340631 0.976646 2.465612 39 H 6.426966 4.495221 4.501525 2.331782 3.832902 40 H 6.972904 2.577329 2.611570 5.841836 5.044320 41 H 8.347077 5.199730 2.601007 4.762146 5.369175 42 H 5.780772 3.093178 5.749159 4.832927 2.128633 43 H 2.449399 6.824896 11.106591 6.073510 6.613357 44 H 7.958252 6.126308 6.627496 4.578609 3.128740 45 H 4.435314 8.713666 12.651276 6.959310 8.009126 46 H 4.893348 7.393289 10.047550 3.846648 5.986805 47 H 6.780769 10.862230 14.484345 8.413364 9.692516 48 H 7.109454 9.856438 12.292754 6.111020 8.123579 6 7 8 9 10 6 N 0.000000 7 N 5.117065 0.000000 8 N 6.985200 2.255322 0.000000 9 N 7.602969 10.709032 12.825064 0.000000 10 C 3.191200 2.945111 4.383090 10.308073 0.000000 11 C 2.483680 4.439000 5.825802 10.025335 1.556552 12 C 3.571893 2.419616 3.596776 10.385185 1.549792 13 C 4.631426 3.311421 4.125831 11.733445 1.531780 14 C 3.005299 5.365021 6.865226 10.069471 2.546779 15 C 1.297568 4.891382 6.464191 8.861623 2.529188 16 C 5.501107 4.152257 4.297830 12.858924 2.570165 17 C 5.440792 3.592190 4.418226 12.085033 2.544930 18 C 1.375824 5.982568 7.793664 6.859205 4.382384 19 C 6.832222 5.042115 4.744782 14.146643 3.860734 20 C 6.783140 4.579432 4.853494 13.434330 3.840033 21 C 6.065444 2.199277 1.324117 12.360822 3.507276 22 C 2.314955 6.420909 7.943065 7.768023 4.753061 23 C 7.360813 5.196059 4.986812 14.384267 4.326840 24 C 2.448983 6.709321 8.678326 5.391741 5.484779 25 C 6.430935 1.323533 1.353615 11.832993 4.039371 26 C 3.734766 7.909829 9.799198 4.832231 6.781706 27 C 2.828002 6.495764 8.631927 4.832480 5.530451 28 C 4.870184 8.771816 10.743016 3.509818 7.876697 29 C 4.212111 7.515884 9.685749 3.509869 6.824031 30 C 5.063484 8.598244 10.693696 2.592090 7.897706 31 C 6.457879 9.732891 11.845713 1.163535 9.213939 32 H 3.327938 4.925409 5.933540 10.929995 2.141520 33 H 2.999314 2.717538 4.209055 9.418456 2.165570 34 H 4.022754 3.298842 3.917530 11.048368 2.202772 35 H 2.764369 5.292316 7.051404 9.268737 2.819078 36 H 4.039506 5.460193 6.747526 11.021551 2.763151 37 H 3.252142 6.374539 7.830149 10.137777 3.497059 38 H 3.752355 1.945284 4.033720 9.615237 1.929745 39 H 5.199038 3.496122 4.751775 11.357859 2.709179 40 H 7.576647 5.867185 5.274217 15.005320 4.724260 41 H 7.518816 5.168795 5.456909 13.820741 4.711589 42 H 6.403064 3.227062 2.154179 12.973184 3.908238 43 H 3.358837 7.255785 8.682533 7.738178 5.766160 44 H 7.142385 2.102567 2.149672 12.020114 4.873401 45 H 4.093864 8.330758 10.071730 5.636194 7.082055 46 H 2.452287 5.728115 7.917322 5.653431 4.738496 47 H 5.836965 9.733122 11.645967 3.491049 8.862079 48 H 4.845908 7.644575 9.863743 3.491083 7.148710 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905661 3.060890 0.000000 15 C 1.502808 2.892031 3.854868 2.489382 0.000000 16 C 3.163008 3.070258 1.395393 3.827784 4.486795 17 C 3.560863 3.635363 1.395886 3.611260 4.890552 18 C 3.665174 4.404005 5.861184 4.277684 2.217226 19 C 4.445691 4.370796 2.449857 4.851622 5.829164 20 C 4.740687 4.792127 2.440265 4.674924 6.151899 21 C 4.803753 2.523866 3.402049 5.991556 5.401026 22 C 3.912916 4.503718 6.154436 4.781120 2.437232 23 C 5.074299 5.062673 2.795197 5.183394 6.522050 24 C 4.924530 5.527629 6.982578 5.318027 3.578027 25 C 5.570233 3.465695 4.006463 6.469731 6.135879 26 C 6.153963 6.680182 8.288255 6.583073 4.722117 27 C 5.200634 5.763074 6.971267 5.365747 4.115760 28 C 7.344214 7.806976 9.382602 7.655720 5.970264 29 C 6.562244 7.035224 8.236701 6.632445 5.501278 30 C 7.522309 7.964461 9.362825 7.679843 6.298498 31 C 8.895472 9.287184 10.656596 8.982919 7.708694 32 H 1.094783 2.806548 2.638642 2.154765 2.114112 33 H 2.845088 1.092472 3.455590 4.187980 2.617992 34 H 2.745416 1.088793 2.861043 4.219343 3.076904 35 H 2.163962 4.187656 3.522274 1.090995 2.739824 36 H 2.169373 4.235437 2.686735 1.093193 3.442198 37 H 2.165092 4.704682 4.007920 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786058 3.728871 39 H 3.745914 3.881396 2.131158 3.614596 4.907353 40 H 5.161782 5.049964 3.426966 5.636445 6.479497 41 H 5.623864 5.704642 3.426534 5.379731 7.006987 42 H 4.969405 2.862399 3.711505 6.238378 5.568264 43 H 4.949662 5.364068 7.153250 5.830698 3.498206 44 H 6.419488 4.448443 4.798522 7.183219 6.978369 45 H 6.339653 6.867037 8.569990 6.883393 4.849159 46 H 4.546919 5.148334 6.111364 4.615915 3.708975 47 H 8.285553 8.718879 10.374729 8.627700 6.868258 48 H 7.027532 7.462856 8.476370 6.967844 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620446 6.751666 0.000000 19 C 1.385825 2.786133 7.983546 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439786 4.090468 6.840323 4.147249 4.709968 22 C 6.648508 7.243152 1.373373 8.011348 8.523832 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880886 7.709709 1.467739 9.232355 9.085536 25 C 4.602852 4.080711 7.279536 5.198139 4.728725 26 C 9.106618 9.076535 2.508201 10.473386 10.449395 27 C 8.053436 7.460778 2.478558 9.350516 8.835492 28 C 10.292964 10.057097 3.777477 11.649488 11.439999 29 C 9.369726 8.619473 3.758539 10.646542 9.979852 30 C 10.414137 9.856158 4.267155 11.731515 11.230771 31 C 11.753725 11.065003 5.695684 13.054169 12.426687 32 H 2.755104 3.856968 4.315350 3.989153 4.830251 33 H 4.123338 4.468700 3.612756 5.446804 5.718626 34 H 2.909170 4.161244 4.713629 4.189133 5.156046 35 H 4.550909 3.809525 4.075187 5.572598 4.968493 36 H 3.362224 2.986495 5.339825 4.149030 3.837177 37 H 4.552823 4.616812 4.323541 5.521905 5.572778 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524322 3.870426 2.149189 40 H 2.154289 3.869942 8.651543 1.083857 3.414797 41 H 3.846535 2.167049 8.857360 3.404489 1.084607 42 H 3.347951 4.591115 7.109884 3.980613 5.090025 43 H 7.567311 8.279002 2.219688 8.921911 9.548425 44 H 5.483619 4.605680 7.994925 5.958340 5.140051 45 H 9.245786 9.484202 2.740928 10.618022 10.833706 46 H 7.274595 6.488007 2.666022 8.525474 7.850860 47 H 11.234326 11.094266 4.655302 12.600678 12.476546 48 H 9.697019 8.688896 4.628180 10.915258 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853984 0.000000 23 C 4.711881 8.835077 0.000000 24 C 7.860213 2.536350 9.745357 0.000000 25 C 2.089820 7.649738 5.229711 8.000279 0.000000 26 C 8.956397 3.029933 11.059105 1.403614 9.169589 27 C 7.983187 3.768195 9.669891 1.403619 7.768568 28 C 10.003432 4.411563 12.148238 2.425142 10.004796 29 C 9.139048 4.951281 10.892419 2.426003 8.733042 30 C 10.088612 5.212552 12.075855 2.799651 9.808916 31 C 11.323958 6.617404 13.335200 4.228206 10.894778 32 H 4.797839 4.233773 4.857109 5.688928 5.924602 33 H 3.247298 3.775268 6.101368 4.631259 3.889945 34 H 2.645780 4.497511 5.139780 5.981706 4.132600 35 H 6.304793 4.871535 5.719353 4.864115 6.452119 36 H 5.961830 5.803187 4.322946 6.375269 6.415482 37 H 6.876176 4.697766 5.948903 5.370396 7.496875 38 H 3.671116 5.579687 5.075998 5.536525 3.129237 39 H 4.554451 7.206523 3.375028 7.309969 4.103381 40 H 4.637609 8.530740 2.164087 9.965438 5.932719 41 H 5.520007 9.390059 2.146722 9.746106 5.204134 42 H 1.080769 6.922516 4.803389 8.247777 3.149717 43 H 7.584388 1.081201 9.807966 2.945855 8.443406 44 H 3.135163 8.478634 5.778289 8.578878 1.081215 45 H 9.135382 2.738637 11.322594 2.164555 9.573062 46 H 7.325147 4.028998 8.748647 2.148144 7.001318 47 H 10.886298 5.076643 13.148503 3.409853 10.947124 48 H 9.441369 5.892842 11.027368 3.411068 8.806523 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810333 6.134392 8.076454 7.512754 8.386288 33 H 5.731802 4.911112 6.825713 6.150360 7.008228 34 H 7.024742 6.428088 8.244564 7.740956 8.563132 35 H 6.187779 4.660786 7.125644 5.841420 6.979745 36 H 7.661133 6.340322 8.715501 7.574353 8.680336 37 H 6.510394 5.573771 7.606914 6.818035 7.743768 38 H 6.874854 5.163841 7.721992 6.239853 7.448460 39 H 8.704056 6.881571 9.575419 7.946320 9.241482 40 H 11.149974 10.190632 12.375474 11.514702 12.545639 41 H 11.133059 9.363930 12.047889 10.426384 11.729316 42 H 9.279306 8.531135 10.408273 9.744942 10.622524 43 H 2.927580 4.311147 4.259461 5.312243 5.292637 44 H 9.750861 8.196811 10.477782 9.042797 10.155937 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323098 3.301015 0.000000 34 H 9.926079 2.578044 1.778475 0.000000 35 H 8.219001 3.061664 4.289497 4.727679 0.000000 36 H 9.955244 2.501202 4.743094 4.520059 1.775665 37 H 9.049630 2.483880 4.905982 4.855765 1.774301 38 H 8.613647 4.033235 2.566671 3.473944 3.486924 39 H 10.381231 4.310306 4.507691 4.621310 3.490958 40 H 13.895286 4.521079 6.125993 4.662537 6.452669 41 H 12.859430 5.808503 6.569963 6.159499 5.525933 42 H 11.905693 4.726888 3.641066 2.544243 6.711917 43 H 6.626662 5.172336 4.590745 5.263000 5.934254 44 H 11.147475 6.857700 4.779904 5.184215 7.047450 45 H 4.583085 6.842666 5.943470 7.047650 6.647624 46 H 4.597651 5.563015 4.412935 5.915840 3.817446 47 H 2.673696 8.957247 7.720625 9.090501 8.141766 48 H 2.673387 8.041578 6.637022 8.267120 6.066362 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983409 4.821882 0.000000 39 H 3.133835 4.672216 2.394669 0.000000 40 H 4.961190 6.180778 6.006827 4.954205 0.000000 41 H 4.505161 6.274350 4.731615 2.501101 4.303187 42 H 6.195785 7.016077 4.496710 5.224881 4.234232 43 H 6.849200 5.674912 6.556661 8.261224 9.376039 44 H 7.091665 8.242643 3.647985 4.460052 6.724187 45 H 7.970149 6.712366 7.409563 9.223223 11.207138 46 H 5.513642 4.974374 4.242902 5.854036 9.416265 47 H 9.700413 8.515547 8.757525 10.637813 13.290361 48 H 7.821844 7.237599 6.324775 7.910420 11.839950 41 42 43 44 45 41 H 0.000000 42 H 5.989784 0.000000 43 H 10.432952 7.587133 0.000000 44 H 5.409288 4.166865 9.274823 0.000000 45 H 11.589691 9.337798 2.281255 10.236697 0.000000 46 H 8.334645 7.935720 4.777578 7.401047 4.298872 47 H 13.105047 11.246553 4.716191 11.429269 2.459456 48 H 10.351870 10.136349 6.332084 8.995956 4.963540 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1768435584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1225846383 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2616. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2421 763. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001207 -0.000001802 -0.000001582 2 9 0.000000795 -0.000001198 0.000000997 3 9 -0.000000705 0.000000869 0.000002692 4 8 -0.000000646 0.000000745 0.000000422 5 7 0.000000235 -0.000000643 0.000002309 6 7 0.000000226 -0.000000156 -0.000001418 7 7 -0.000000047 0.000000124 0.000002557 8 7 0.000000265 -0.000000443 0.000003991 9 7 -0.000000846 0.000001221 -0.000003393 10 6 0.000000077 -0.000000087 0.000000745 11 6 0.000000139 -0.000000058 -0.000000583 12 6 0.000000550 -0.000000657 0.000001153 13 6 -0.000000167 0.000000340 0.000000970 14 6 -0.000000359 0.000000434 -0.000001315 15 6 0.000000433 -0.000000586 -0.000000890 16 6 0.000000159 -0.000000420 0.000001516 17 6 -0.000000841 0.000001112 0.000001485 18 6 0.000000348 -0.000000763 -0.000001915 19 6 0.000000139 -0.000000168 0.000001881 20 6 -0.000001050 0.000001303 0.000002045 21 6 0.000000761 -0.000000875 0.000003179 22 6 0.000001208 -0.000001542 -0.000001789 23 6 -0.000000425 0.000000758 0.000002095 24 6 0.000000364 -0.000000302 -0.000002171 25 6 -0.000000387 0.000000211 0.000003963 26 6 0.000000693 -0.000000761 -0.000002803 27 6 -0.000000407 0.000000655 -0.000002045 28 6 0.000000232 -0.000000443 -0.000003003 29 6 -0.000000649 0.000000953 -0.000002158 30 6 -0.000000297 0.000000528 -0.000002914 31 6 -0.000000589 0.000000917 -0.000003117 32 1 0.000000559 -0.000000739 -0.000000575 33 1 0.000000536 -0.000000767 0.000000902 34 1 0.000000893 -0.000001388 0.000001071 35 1 -0.000000736 0.000001084 -0.000001300 36 1 -0.000000579 0.000000837 -0.000000893 37 1 -0.000000231 0.000000370 -0.000002079 38 1 -0.000000594 0.000000852 0.000001316 39 1 -0.000001123 0.000001612 0.000001368 40 1 0.000000455 -0.000000684 0.000002003 41 1 -0.000001469 0.000002000 0.000002268 42 1 0.000000993 -0.000001458 0.000003073 43 1 0.000001589 -0.000002085 -0.000002227 44 1 -0.000000555 0.000000692 0.000004214 45 1 0.000001040 -0.000001454 -0.000003026 46 1 -0.000000630 0.000000945 -0.000001431 47 1 0.000000594 -0.000000746 -0.000003575 48 1 -0.000001154 0.000001663 -0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004214 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000041 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 3.55D-11 DEPred=-1.64D-11 R=-2.16D+00 Trust test=-2.16D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.96577711D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 -0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 -0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A85 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00000 -0.00000 3.12621 D5 -2.85312 0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 -0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 0.00000 0.00000 0.00001 0.00001 3.00617 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01164 0.00000 0.00000 0.00001 0.00001 -1.01163 D11 1.06832 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13051 D88 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96780 0.00000 0.00000 0.00003 0.00003 -2.96777 D90 0.17582 0.00000 0.00000 0.00003 0.00003 0.17586 D91 0.18834 0.00000 0.00000 0.00004 0.00004 0.18838 D92 -2.95121 0.00000 0.00000 0.00004 0.00004 -2.95118 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02244 0.00000 0.00000 0.00001 0.00001 0.02244 D103 0.00783 0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12118 -0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.763237D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632935 2.627157 2 9 0 -3.562640 -1.018299 1.751374 3 9 0 -6.953621 -0.906249 -1.480877 4 8 0 -0.769910 0.275700 -1.203498 5 7 0 -2.138930 1.986191 0.764069 6 7 0 1.556362 -1.068371 0.257616 7 7 0 -1.855374 2.696711 -0.349267 8 7 0 -3.726535 3.486165 0.631547 9 7 0 8.613714 0.927789 -1.745948 10 6 0 -1.497854 -0.216115 -0.101705 11 6 0 -0.873062 -1.582483 0.305143 12 6 0 -1.381961 0.793743 1.068172 13 6 0 -2.971753 -0.418651 -0.466330 14 6 0 -0.802275 -2.536197 -0.888775 15 6 0 0.489346 -1.405881 0.914312 16 6 0 -3.934341 -0.803527 0.467703 17 6 0 -3.417785 -0.208116 -1.772174 18 6 0 2.655955 -0.964156 1.077936 19 6 0 -5.274489 -0.974043 0.158769 20 6 0 -4.752337 -0.368043 -2.134219 21 6 0 -3.261065 2.458896 1.325337 22 6 0 2.411908 -1.233596 2.402322 23 6 0 -5.660343 -0.748616 -1.156064 24 6 0 3.943098 -0.572114 0.491572 25 6 0 -2.836250 3.584666 -0.383323 26 6 0 5.139612 -0.645042 1.221756 27 6 0 3.982973 -0.109282 -0.832945 28 6 0 6.342528 -0.258822 0.652486 29 6 0 5.180504 0.278097 -1.414066 30 6 0 6.367931 0.206285 -0.671324 31 6 0 7.605665 0.603763 -1.263603 32 1 0 -1.531024 -2.008846 1.069244 33 1 0 -0.331469 1.063779 1.198724 34 1 0 -1.765585 0.383496 2.000909 35 1 0 -0.133810 -2.135212 -1.652082 36 1 0 -1.794025 -2.674822 -1.327281 37 1 0 -0.424462 -3.511215 -0.570286 38 1 0 -0.985479 1.225344 -1.277964 39 1 0 -2.686380 0.083312 -2.517775 40 1 0 -5.988713 -1.269645 0.918538 41 1 0 -5.088779 -0.202657 -3.151974 42 1 0 -3.687174 2.036033 2.224047 43 1 0 3.095208 -1.209241 3.239880 44 1 0 -2.900711 4.328099 -1.165742 45 1 0 5.137242 -1.017448 2.241142 46 1 0 3.057525 -0.055956 -1.396249 47 1 0 7.264156 -0.319571 1.222252 48 1 0 5.204165 0.637902 -2.437755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454871 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545663 4.266737 6.301763 0.000000 5 N 4.998362 3.468239 6.048739 2.944710 0.000000 6 N 2.562172 5.332729 8.687257 3.058255 4.820998 7 N 5.869815 4.596602 6.344602 2.787336 1.350837 8 N 7.094584 4.644466 5.845487 4.734566 2.188144 9 N 9.345230 12.817259 15.677241 9.421883 11.092329 10 C 3.815792 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395722 3.814246 12 C 3.593755 2.916440 6.358539 2.409037 1.444788 13 C 4.998384 2.372116 4.137913 2.423562 2.826791 14 C 3.952734 4.110233 6.391116 2.829640 4.997052 15 C 1.749183 4.155657 7.834815 2.983045 4.293782 16 C 5.235003 1.353550 3.594936 3.737816 3.330745 17 C 6.233255 3.618393 3.615851 2.751129 3.589288 18 C 2.536736 6.255188 9.944588 4.298690 5.638615 19 C 6.554717 2.338541 2.347876 4.869174 4.354435 20 C 7.394374 4.115342 2.358425 4.140093 4.557674 21 C 5.884009 3.516154 5.730096 4.167398 1.340768 22 C 1.712529 6.013761 10.143940 5.040226 5.810424 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623797 11.078839 5.079813 6.603805 25 C 7.016593 5.125608 6.190774 3.986440 2.087555 26 C 4.702764 8.726340 12.394302 6.453842 7.753066 27 C 4.966843 8.027533 10.984719 4.782825 6.664769 28 C 6.077139 9.994834 13.481764 7.370018 8.774261 29 C 6.285550 9.388462 12.191970 5.954139 7.825342 30 C 6.759511 10.294917 13.392417 7.157988 8.808808 31 C 8.184058 11.681276 14.638994 8.382213 10.048865 32 H 2.797430 2.360922 6.092897 3.311163 4.052531 33 H 3.241605 3.883418 7.410409 2.565925 2.075255 34 H 3.293333 2.292750 6.379811 3.357263 2.058590 35 H 4.400721 4.958617 6.931773 2.533446 5.181145 36 H 4.822400 3.917931 5.456452 3.125654 5.120327 37 H 3.893442 4.631728 7.088367 3.854999 5.911124 38 H 5.145176 4.566463 6.340629 0.976647 2.465611 39 H 6.426976 4.495221 4.501526 2.331779 3.832904 40 H 6.972897 2.577328 2.611570 5.841835 5.044320 41 H 8.347081 5.199730 2.601008 4.762144 5.369177 42 H 5.780789 3.093198 5.749188 4.832936 2.128633 43 H 2.449400 6.824884 11.106588 6.073532 6.613367 44 H 7.958282 6.126311 6.627502 4.578610 3.128740 45 H 4.435313 8.713657 12.651275 6.959326 8.009137 46 H 4.893346 7.393255 10.047547 3.846610 5.986693 47 H 6.780769 10.862214 14.484345 8.413372 9.692496 48 H 7.109452 9.856403 12.292753 6.110987 8.123460 6 7 8 9 10 6 N 0.000000 7 N 5.117039 0.000000 8 N 6.985171 2.255322 0.000000 9 N 7.602970 10.708951 12.824957 0.000000 10 C 3.191188 2.945109 4.383099 10.308048 0.000000 11 C 2.483680 4.438997 5.825808 10.025336 1.556551 12 C 3.571863 2.419616 3.596777 10.385122 1.549792 13 C 4.631421 3.311418 4.125848 11.733430 1.531781 14 C 3.005311 5.365017 6.865240 10.069499 2.546780 15 C 1.297568 4.891381 6.464188 8.861623 2.529189 16 C 5.501100 4.152254 4.297847 12.858904 2.570166 17 C 5.440792 3.592187 4.418248 12.085030 2.544930 18 C 1.375824 5.982554 7.793639 6.859204 4.382379 19 C 6.832216 5.042111 4.744801 14.146629 3.860735 20 C 6.783142 4.579428 4.853519 13.434332 3.840033 21 C 6.065413 2.199277 1.324118 12.360723 3.507285 22 C 2.314956 6.420923 7.943065 7.768020 4.753068 23 C 7.360812 5.196055 4.986836 14.384263 4.326840 24 C 2.448983 6.709286 8.678277 5.391740 5.484767 25 C 6.430909 1.323533 1.353615 11.832896 4.039375 26 C 3.734763 7.909821 9.799173 4.832231 6.781702 27 C 2.828006 6.495678 8.631830 4.832480 5.530423 28 C 4.870183 8.771790 10.742970 3.509818 7.876688 29 C 4.212114 7.515789 9.685638 3.509869 6.824002 30 C 5.063484 8.598180 10.693612 2.592090 7.897686 31 C 6.457880 9.732816 11.845615 1.163535 9.213917 32 H 3.327939 4.925408 5.933549 10.929998 2.141520 33 H 2.999275 2.717541 4.209052 9.418381 2.165571 34 H 4.022725 3.298841 3.917529 11.048305 2.202771 35 H 2.764376 5.292315 7.051420 9.268763 2.819081 36 H 4.039514 5.460187 6.747545 11.021575 2.763149 37 H 3.252164 6.374536 7.830161 10.137829 3.497059 38 H 3.752344 1.945281 4.033725 9.615199 1.929745 39 H 5.199041 3.496120 4.751796 11.357860 2.709178 40 H 7.576641 5.867180 5.274234 15.005302 4.724261 41 H 7.518821 5.168791 5.456936 13.820751 4.711589 42 H 6.403033 3.227062 2.154179 12.973084 3.908250 43 H 3.358837 7.255805 8.682535 7.738171 5.766169 44 H 7.142361 2.102566 2.149672 12.020014 4.873404 45 H 4.093858 8.330779 10.071736 5.636195 7.082059 46 H 2.452294 5.727996 7.917200 5.653431 4.738457 47 H 5.836963 9.733112 11.645937 3.491050 8.862075 48 H 4.845912 7.644448 9.863601 3.491082 7.148674 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905659 3.060897 0.000000 15 C 1.502808 2.892025 3.854868 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827795 4.486792 17 C 3.560863 3.635363 1.395886 3.611266 4.890554 18 C 3.665174 4.403983 5.861180 4.277688 2.217225 19 C 4.445692 4.370795 2.449857 4.851635 5.829161 20 C 4.740688 4.792128 2.440265 4.674934 6.151901 21 C 4.803759 2.523866 3.402066 5.991568 5.401021 22 C 3.912916 4.503721 6.154438 4.781115 2.437232 23 C 5.074300 5.062672 2.795197 5.183407 6.522050 24 C 4.924530 5.527593 6.982571 5.318040 3.578027 25 C 5.570236 3.465695 4.006470 6.469737 6.135879 26 C 6.153960 6.680165 8.288253 6.583072 4.722115 27 C 5.200638 5.763004 6.971250 5.365783 4.115763 28 C 7.344213 7.806947 9.382597 7.655725 5.970262 29 C 6.562248 7.035151 8.236684 6.632483 5.501281 30 C 7.522310 7.964407 9.362813 7.679866 6.298498 31 C 8.895473 9.287125 10.656582 8.982945 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187975 2.617986 34 H 2.745413 1.088793 2.861040 4.219342 3.076894 35 H 2.163962 4.187653 3.522288 1.090995 2.739822 36 H 2.169374 4.235438 2.686743 1.093193 3.442199 37 H 2.165093 4.704680 4.007924 1.093087 2.733406 38 H 3.225331 2.418228 2.703101 3.786056 3.728877 39 H 3.745912 3.881396 2.131157 3.614597 4.907357 40 H 5.161784 5.049963 3.426966 5.636459 6.479493 41 H 5.623864 5.704642 3.426534 5.379739 7.006990 42 H 4.969415 2.862401 3.711527 6.238396 5.568258 43 H 4.949662 5.364075 7.153254 5.830693 3.498206 44 H 6.419489 4.448443 4.798527 7.183223 6.978369 45 H 6.339646 6.867043 8.569992 6.883375 4.849154 46 H 4.546926 5.148242 6.111342 4.615970 3.708980 47 H 8.285550 8.718861 10.374727 8.627698 6.868256 48 H 7.027538 7.462765 8.476347 6.967896 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620437 6.751669 0.000000 19 C 1.385825 2.786133 7.983539 0.000000 20 C 2.762021 1.392007 8.096671 2.428512 0.000000 21 C 3.439803 4.090487 6.840294 4.147267 4.709989 22 C 6.648503 7.243159 1.373373 8.011342 8.523837 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880874 7.709711 1.467739 9.232346 9.085539 25 C 4.602857 4.080722 7.279517 5.198145 4.728736 26 C 9.106610 9.076539 2.508201 10.473379 10.449399 27 C 8.053417 7.460773 2.478558 9.350503 8.835491 28 C 10.292954 10.057100 3.777476 11.649480 11.440004 29 C 9.369705 8.619467 3.758539 10.646527 9.979852 30 C 10.414121 9.856157 4.267154 11.731503 11.230773 31 C 11.753707 11.065000 5.695683 13.054155 12.426689 32 H 2.755101 3.856962 4.315350 3.989149 4.830245 33 H 4.123337 4.468702 3.612730 5.446803 5.718627 34 H 2.909166 4.161241 4.713604 4.189129 5.156043 35 H 4.550924 3.809542 4.075188 5.572618 4.968514 36 H 3.362241 2.986497 5.339828 4.149051 3.837185 37 H 4.552829 4.616815 4.323553 5.521913 5.572784 38 H 3.982394 2.866211 4.858417 5.029623 4.178669 39 H 3.355141 1.084345 6.524329 3.870426 2.149190 40 H 2.154289 3.869942 8.651533 1.083857 3.414797 41 H 3.846536 2.167049 8.857366 3.404489 1.084607 42 H 3.347975 4.591139 7.109852 3.980641 5.090053 43 H 7.567306 8.279010 2.219687 8.921904 9.548430 44 H 5.483623 4.605689 7.994910 5.958344 5.140060 45 H 9.245781 9.484208 2.740926 10.618018 10.833711 46 H 7.274571 6.487998 2.666023 8.525457 7.850857 47 H 11.234318 11.094271 4.655301 12.600672 12.476552 48 H 9.696995 8.688888 4.628180 10.915241 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853979 0.000000 23 C 4.711901 8.835075 0.000000 24 C 7.860163 2.536349 9.745355 0.000000 25 C 2.089819 7.649747 5.229719 8.000239 0.000000 26 C 8.956369 3.029934 11.059104 1.403614 9.169573 27 C 7.983095 3.768192 9.669886 1.403619 7.768475 28 C 10.003386 4.411562 12.148237 2.425141 10.004762 29 C 9.138945 4.951278 10.892414 2.426002 8.732936 30 C 10.088532 5.212549 12.075851 2.799651 9.808840 31 C 11.323867 6.617401 13.335196 4.228206 10.894689 32 H 4.797849 4.233772 4.857103 5.688929 5.924605 33 H 3.247294 3.775275 6.101368 4.631214 3.889945 34 H 2.645779 4.497507 5.139776 5.981668 4.132599 35 H 6.304806 4.871527 5.719375 4.864124 6.452127 36 H 5.961849 5.803184 4.322962 6.375279 6.415488 37 H 6.876186 4.697760 5.948911 5.370423 7.496880 38 H 3.671120 5.579706 5.075996 5.536513 3.129239 39 H 4.554467 7.206534 3.375028 7.309974 4.103393 40 H 4.637625 8.530730 2.164087 9.965427 5.932724 41 H 5.520028 9.390067 2.146722 9.746114 5.204146 42 H 1.080769 6.922504 4.803417 8.247724 3.149716 43 H 7.584386 1.081201 9.807965 2.945852 8.443420 44 H 3.135163 8.478647 5.778295 8.578840 1.081215 45 H 9.135384 2.738639 11.322594 2.164555 9.573079 46 H 7.325032 4.028994 8.748640 2.148144 7.001195 47 H 10.886266 5.076644 13.148503 3.409852 10.947106 48 H 9.441240 5.892839 11.027362 3.411068 8.806383 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134397 8.076453 7.512759 8.386290 33 H 5.731782 4.911024 6.825679 6.150270 7.008162 34 H 7.024722 6.428022 8.244532 7.740886 8.563078 35 H 6.187773 4.660824 7.125646 5.841460 6.979766 36 H 7.661130 6.340352 8.715505 7.574386 8.680356 37 H 6.510398 5.573834 7.606930 6.818101 7.743811 38 H 6.874858 5.163795 7.721986 6.239803 7.448431 39 H 8.704064 6.881570 9.575426 7.946319 9.241485 40 H 11.149964 10.190616 12.375462 11.514685 12.545624 41 H 11.133068 9.363936 12.047898 10.426391 11.729325 42 H 9.279272 8.531044 10.408222 9.744840 10.622442 43 H 2.927581 4.311141 4.259459 5.312236 5.292631 44 H 9.750849 8.196718 10.477751 9.042688 10.155861 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323027 3.301018 0.000000 34 H 9.926020 2.578046 1.778475 0.000000 35 H 8.219025 3.061664 4.289488 4.727676 0.000000 36 H 9.955267 2.501204 4.743090 4.520063 1.775665 37 H 9.049678 2.483878 4.905978 4.855763 1.774301 38 H 8.613612 4.033235 2.566674 3.473943 3.486924 39 H 10.381233 4.310299 4.507692 4.621307 3.490972 40 H 13.895270 4.521076 6.125992 4.662533 6.452688 41 H 12.859439 5.808496 6.569964 6.159497 5.525954 42 H 11.905600 4.726902 3.641060 2.544243 6.711934 43 H 6.626656 5.172335 4.590757 5.263000 5.934245 44 H 11.147384 6.857702 4.779904 5.184215 7.047457 45 H 4.583086 6.842659 5.943479 7.047650 6.647599 46 H 4.597651 5.563022 4.412820 5.915758 3.817510 47 H 2.673696 8.957245 7.720604 9.090480 8.141759 48 H 2.673387 8.041585 6.636912 8.267036 6.066418 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983399 4.821881 0.000000 39 H 3.133827 4.672217 2.394668 0.000000 40 H 4.961213 6.180787 6.006825 4.954205 0.000000 41 H 4.505165 6.274355 4.731614 2.501102 4.303187 42 H 6.195813 7.016093 4.496716 5.224901 4.234259 43 H 6.849195 5.674903 6.556685 8.261237 9.376028 44 H 7.091667 8.242647 3.647985 4.460062 6.724189 45 H 7.970131 6.712344 7.409584 9.223233 11.207130 46 H 5.513688 4.974461 4.242830 5.854030 9.416247 47 H 9.700410 8.515552 8.757528 10.637822 13.290350 48 H 7.821890 7.237683 6.324705 7.910416 11.839931 41 42 43 44 45 41 H 0.000000 42 H 5.989811 0.000000 43 H 10.432960 7.587122 0.000000 44 H 5.409298 4.166864 9.274841 0.000000 45 H 11.589698 9.337792 2.281264 10.236719 0.000000 46 H 8.334649 7.935611 4.777570 7.400922 4.298872 47 H 13.105057 11.246514 4.716191 11.429254 2.459457 48 H 10.351877 10.136226 6.332075 8.995809 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772937068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230348521 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 52. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 52. Iteration 1 A^-1*A deviation from orthogonality is 3.62D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001297 -0.000001672 -0.000001261 2 9 0.000000879 -0.000001220 0.000001101 3 9 -0.000000648 0.000000896 0.000002679 4 8 -0.000000479 0.000000769 0.000000662 5 7 0.000000328 -0.000000449 0.000002446 6 7 0.000000055 -0.000000189 -0.000001413 7 7 -0.000000241 0.000000281 0.000002731 8 7 0.000000251 -0.000000537 0.000004204 9 7 -0.000000814 0.000001216 -0.000003388 10 6 -0.000000130 0.000000133 0.000000491 11 6 0.000000199 -0.000000380 -0.000000665 12 6 0.000000501 -0.000000807 0.000001248 13 6 -0.000000229 0.000000196 0.000001262 14 6 -0.000000395 0.000000677 -0.000001221 15 6 0.000000482 -0.000000618 -0.000001292 16 6 0.000000278 -0.000000301 0.000001135 17 6 -0.000000784 0.000001118 0.000001506 18 6 0.000000669 -0.000000635 -0.000001819 19 6 0.000000045 -0.000000185 0.000001826 20 6 -0.000000930 0.000001366 0.000001979 21 6 0.000000499 -0.000000974 0.000003131 22 6 0.000001071 -0.000001598 -0.000001952 23 6 -0.000000595 0.000000615 0.000002294 24 6 0.000000183 -0.000000280 -0.000002209 25 6 -0.000000052 0.000000224 0.000003447 26 6 0.000000507 -0.000000761 -0.000002777 27 6 -0.000000374 0.000000507 -0.000001814 28 6 0.000000369 -0.000000313 -0.000003196 29 6 -0.000000641 0.000000979 -0.000002249 30 6 -0.000000306 0.000000483 -0.000002758 31 6 -0.000000559 0.000000890 -0.000003154 32 1 0.000000517 -0.000000731 -0.000000569 33 1 0.000000575 -0.000000838 0.000000868 34 1 0.000000987 -0.000001310 0.000001115 35 1 -0.000000752 0.000001055 -0.000001312 36 1 -0.000000579 0.000000839 -0.000000885 37 1 -0.000000210 0.000000344 -0.000002085 38 1 -0.000000607 0.000000792 0.000001287 39 1 -0.000001209 0.000001611 0.000001318 40 1 0.000000459 -0.000000683 0.000001989 41 1 -0.000001461 0.000002006 0.000002275 42 1 0.000001064 -0.000001547 0.000003073 43 1 0.000001508 -0.000002130 -0.000002212 44 1 -0.000000611 0.000000759 0.000004230 45 1 0.000001091 -0.000001416 -0.000003066 46 1 -0.000000659 0.000000927 -0.000001449 47 1 0.000000587 -0.000000736 -0.000003575 48 1 -0.000001132 0.000001625 -0.000001974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004230 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000039 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -5.23D-11 DEPred=-1.76D-11 R= 2.97D+00 Trust test= 2.97D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.23069447D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190241D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53369 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.096100D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761840 -1.632876 2.627165 2 9 0 -3.562651 -1.018328 1.751358 3 9 0 -6.953601 -0.906272 -1.480925 4 8 0 -0.769905 0.275745 -1.203466 5 7 0 -2.138968 1.986192 0.764110 6 7 0 1.556372 -1.068359 0.257616 7 7 0 -1.855406 2.696735 -0.349211 8 7 0 -3.726604 3.486132 0.631577 9 7 0 8.613744 0.927685 -1.745991 10 6 0 -1.497856 -0.216094 -0.101688 11 6 0 -0.873053 -1.582462 0.305145 12 6 0 -1.381986 0.793750 1.068203 13 6 0 -2.971750 -0.418641 -0.466331 14 6 0 -0.802260 -2.536161 -0.888784 15 6 0 0.489354 -1.405854 0.914315 16 6 0 -3.934342 -0.803543 0.467687 17 6 0 -3.417771 -0.208091 -1.772176 18 6 0 2.655964 -0.964133 1.077937 19 6 0 -5.274484 -0.974071 0.158737 20 6 0 -4.752318 -0.368029 -2.134236 21 6 0 -3.261127 2.458863 1.325360 22 6 0 2.411912 -1.233547 2.402326 23 6 0 -5.660329 -0.748628 -1.156096 24 6 0 3.943111 -0.572113 0.491566 25 6 0 -2.836299 3.584669 -0.383274 26 6 0 5.139618 -0.644993 1.221766 27 6 0 3.982997 -0.109352 -0.832975 28 6 0 6.342538 -0.258800 0.652487 29 6 0 5.180532 0.278001 -1.414106 30 6 0 6.367952 0.206234 -0.671348 31 6 0 7.605691 0.603683 -1.263638 32 1 0 -1.531011 -2.008838 1.069241 33 1 0 -0.331499 1.063798 1.198768 34 1 0 -1.765612 0.383487 2.000933 35 1 0 -0.133803 -2.135160 -1.652089 36 1 0 -1.794009 -2.674794 -1.327286 37 1 0 -0.424432 -3.511178 -0.570308 38 1 0 -0.985484 1.225387 -1.277922 39 1 0 -2.686363 0.083357 -2.517767 40 1 0 -5.988713 -1.269693 0.918495 41 1 0 -5.088752 -0.202631 -3.151992 42 1 0 -3.687244 2.035976 2.224055 43 1 0 3.095209 -1.209183 3.239886 44 1 0 -2.900761 4.328113 -1.165682 45 1 0 5.137241 -1.017340 2.241174 46 1 0 3.057555 -0.056061 -1.396291 47 1 0 7.264160 -0.319513 1.222266 48 1 0 5.204202 0.637749 -2.437815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454876 0.000000 3 F 8.771111 4.686017 0.000000 4 O 4.545636 4.266736 6.301765 0.000000 5 N 4.998331 3.468238 6.048738 2.944710 0.000000 6 N 2.562172 5.332744 8.687257 3.058258 4.821033 7 N 5.869780 4.596604 6.344607 2.787339 1.350837 8 N 7.094557 4.644454 5.845459 4.734558 2.188144 9 N 9.345233 12.817294 15.677242 9.421902 11.092424 10 C 3.815775 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373409 2.395721 3.814247 12 C 3.593726 2.916440 6.358539 2.409036 1.444788 13 C 4.998377 2.372116 4.137913 2.423563 2.826789 14 C 3.952750 4.110222 6.391101 2.829644 4.997051 15 C 1.749184 4.155666 7.834815 2.983035 4.293788 16 C 5.235004 1.353551 3.594936 3.737816 3.330744 17 C 6.233247 3.618393 3.615851 2.751131 3.589285 18 C 2.536737 6.255206 9.944589 4.298683 5.638641 19 C 6.554721 2.338541 2.347876 4.869175 4.354434 20 C 7.394370 4.115342 2.358425 4.140095 4.557671 21 C 5.883985 3.516141 5.730073 4.167391 1.340768 22 C 1.712529 6.013774 10.143943 5.040204 5.810420 23 C 7.505945 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623820 11.078841 5.079814 6.603854 25 C 7.016560 5.125604 6.190765 3.986437 2.087555 26 C 4.702765 8.726358 12.394303 6.453834 7.753089 27 C 4.966845 8.027566 10.984721 4.782849 6.664866 28 C 6.077140 9.994857 13.481765 7.370017 8.774303 29 C 6.285552 9.388497 12.191971 5.954165 7.825447 30 C 6.759513 10.294947 13.392418 7.158002 8.808886 31 C 8.184060 11.681309 14.638995 8.382230 10.048953 32 H 2.797435 2.360922 6.092904 3.311163 4.052528 33 H 3.241567 3.883419 7.410409 2.565921 2.075255 34 H 3.293311 2.292754 6.379815 3.357263 2.058590 35 H 4.400737 4.958605 6.931747 2.533446 5.181144 36 H 4.822411 3.917911 5.456433 3.125667 5.120325 37 H 3.893468 4.631722 7.088357 3.855000 5.911124 38 H 5.145144 4.566463 6.340631 0.976646 2.465612 39 H 6.426965 4.495221 4.501525 2.331782 3.832902 40 H 6.972905 2.577328 2.611571 5.841836 5.044319 41 H 8.347077 5.199730 2.601007 4.762146 5.369174 42 H 5.780771 3.093176 5.749156 4.832926 2.128633 43 H 2.449399 6.824898 11.106593 6.073508 6.613358 44 H 7.958249 6.126308 6.627494 4.578609 3.128740 45 H 4.435314 8.713669 12.651277 6.959309 8.009128 46 H 4.893348 7.393293 10.047551 3.846652 5.986818 47 H 6.780769 10.862233 14.484345 8.413365 9.692522 48 H 7.109454 9.856443 12.292755 6.111025 8.123593 6 7 8 9 10 6 N 0.000000 7 N 5.117070 0.000000 8 N 6.985204 2.255322 0.000000 9 N 7.602969 10.709045 12.825080 0.000000 10 C 3.191201 2.945111 4.383089 10.308076 0.000000 11 C 2.483680 4.439000 5.825801 10.025334 1.556552 12 C 3.571897 2.419616 3.596776 10.385194 1.549792 13 C 4.631427 3.311421 4.125829 11.733448 1.531780 14 C 3.005298 5.365021 6.865224 10.069467 2.546779 15 C 1.297568 4.891383 6.464191 8.861623 2.529188 16 C 5.501109 4.152257 4.297828 12.858927 2.570165 17 C 5.440792 3.592190 4.418223 12.085034 2.544930 18 C 1.375824 5.982571 7.793669 6.859205 4.382385 19 C 6.832222 5.042115 4.744779 14.146645 3.860734 20 C 6.783140 4.579432 4.853491 13.434330 3.840033 21 C 6.065448 2.199277 1.324117 12.360836 3.507275 22 C 2.314955 6.420909 7.943067 7.768023 4.753061 23 C 7.360814 5.196059 4.986809 14.384268 4.326840 24 C 2.448983 6.709327 8.678334 5.391741 5.484781 25 C 6.430939 1.323533 1.353615 11.833008 4.039371 26 C 3.734766 7.909834 9.799205 4.832231 6.781707 27 C 2.828002 6.495775 8.631939 4.832480 5.530455 28 C 4.870184 8.771822 10.743025 3.509818 7.876699 29 C 4.212111 7.515897 9.685763 3.509869 6.824034 30 C 5.063484 8.598255 10.693709 2.592090 7.897710 31 C 6.457879 9.732903 11.845728 1.163535 9.213942 32 H 3.327938 4.925409 5.933539 10.929994 2.141520 33 H 2.999319 2.717538 4.209056 9.418467 2.165571 34 H 4.022758 3.298842 3.917529 11.048377 2.202772 35 H 2.764368 5.292317 7.051403 9.268734 2.819078 36 H 4.039505 5.460194 6.747524 11.021547 2.763151 37 H 3.252139 6.374540 7.830148 10.137770 3.497059 38 H 3.752356 1.945285 4.033720 9.615243 1.929745 39 H 5.199038 3.496122 4.751773 11.357859 2.709179 40 H 7.576648 5.867184 5.274214 15.005323 4.724260 41 H 7.518816 5.168794 5.456905 13.820741 4.711589 42 H 6.403068 3.227062 2.154179 12.973198 3.908237 43 H 3.358837 7.255784 8.682534 7.738179 5.766160 44 H 7.142389 2.102567 2.149672 12.020129 4.873401 45 H 4.093864 8.330759 10.071733 5.636194 7.082055 46 H 2.452286 5.728128 7.917336 5.653431 4.738500 47 H 5.836965 9.733127 11.645975 3.491050 8.862081 48 H 4.845907 7.644590 9.863760 3.491083 7.148715 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905661 3.060889 0.000000 15 C 1.502808 2.892032 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827782 4.486796 17 C 3.560863 3.635363 1.395886 3.611259 4.890551 18 C 3.665174 4.404008 5.861184 4.277683 2.217226 19 C 4.445691 4.370796 2.449857 4.851620 5.829165 20 C 4.740688 4.792127 2.440265 4.674923 6.151899 21 C 4.803752 2.523866 3.402047 5.991554 5.401027 22 C 3.912916 4.503719 6.154436 4.781120 2.437232 23 C 5.074299 5.062673 2.795197 5.183393 6.522050 24 C 4.924530 5.527635 6.982579 5.318025 3.578027 25 C 5.570233 3.465695 4.006462 6.469731 6.135880 26 C 6.153963 6.680186 8.288256 6.583072 4.722117 27 C 5.200634 5.763082 6.971269 5.365743 4.115760 28 C 7.344214 7.806981 9.382604 7.655718 5.970264 29 C 6.562244 7.035233 8.236704 6.632441 5.501278 30 C 7.522309 7.964469 9.362827 7.679840 6.298498 31 C 8.895472 9.287193 10.656599 8.982915 7.708695 32 H 1.094783 2.806548 2.638643 2.154765 2.114112 33 H 2.845089 1.092472 3.455590 4.187981 2.617994 34 H 2.745416 1.088793 2.861044 4.219343 3.076906 35 H 2.163962 4.187656 3.522272 1.090995 2.739825 36 H 2.169373 4.235437 2.686734 1.093193 3.442198 37 H 2.165092 4.704682 4.007920 1.093087 2.733404 38 H 3.225330 2.418228 2.703102 3.786058 3.728870 39 H 3.745914 3.881396 2.131158 3.614596 4.907352 40 H 5.161782 5.049964 3.426966 5.636443 6.479498 41 H 5.623864 5.704642 3.426534 5.379730 7.006987 42 H 4.969404 2.862399 3.711503 6.238376 5.568265 43 H 4.949662 5.364068 7.153250 5.830699 3.498206 44 H 6.419488 4.448443 4.798521 7.183219 6.978369 45 H 6.339653 6.867039 8.569991 6.883394 4.849160 46 H 4.546918 5.148344 6.111367 4.615910 3.708975 47 H 8.285553 8.718884 10.374730 8.627698 6.868258 48 H 7.027531 7.462866 8.476372 6.967839 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620448 6.751666 0.000000 19 C 1.385825 2.786133 7.983548 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439784 4.090466 6.840327 4.147246 4.709966 22 C 6.648509 7.243151 1.373373 8.011349 8.523832 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880888 7.709709 1.467739 9.232356 9.085536 25 C 4.602851 4.080710 7.279539 5.198137 4.728723 26 C 9.106620 9.076534 2.508201 10.473387 10.449395 27 C 8.053439 7.460779 2.478558 9.350518 8.835492 28 C 10.292966 10.057097 3.777477 11.649490 11.439999 29 C 9.369729 8.619473 3.758539 10.646544 9.979853 30 C 10.414140 9.856159 4.267155 11.731517 11.230771 31 C 11.753728 11.065004 5.695684 13.054171 12.426687 32 H 2.755105 3.856969 4.315350 3.989154 4.830252 33 H 4.123338 4.468700 3.612760 5.446804 5.718626 34 H 2.909171 4.161244 4.713633 4.189133 5.156046 35 H 4.550907 3.809523 4.075186 5.572596 4.968490 36 H 3.362222 2.986495 5.339824 4.149028 3.837176 37 H 4.552822 4.616812 4.323539 5.521904 5.572778 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524322 3.870426 2.149189 40 H 2.154289 3.869942 8.651544 1.083857 3.414797 41 H 3.846535 2.167049 8.857359 3.404489 1.084607 42 H 3.347948 4.591113 7.109889 3.980610 5.090022 43 H 7.567313 8.279002 2.219688 8.921913 9.548424 44 H 5.483619 4.605679 7.994929 5.958339 5.140050 45 H 9.245787 9.484202 2.740928 10.618024 10.833706 46 H 7.274598 6.488008 2.666022 8.525476 7.850860 47 H 11.234328 11.094266 4.655302 12.600680 12.476546 48 H 9.697023 8.688897 4.628180 10.915261 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853985 0.000000 23 C 4.711878 8.835077 0.000000 24 C 7.860220 2.536350 9.745358 0.000000 25 C 2.089820 7.649738 5.229710 8.000286 0.000000 26 C 8.956403 3.029933 11.059105 1.403614 9.169594 27 C 7.983199 3.768196 9.669892 1.403619 7.768579 28 C 10.003440 4.411563 12.148239 2.425142 10.004804 29 C 9.139061 4.951281 10.892420 2.426003 8.733056 30 C 10.088624 5.212552 12.075855 2.799652 9.808927 31 C 11.323971 6.617405 13.335201 4.228207 10.894792 32 H 4.797838 4.233774 4.857110 5.688928 5.924601 33 H 3.247299 3.775268 6.101368 4.631266 3.889945 34 H 2.645780 4.497513 5.139780 5.981711 4.132600 35 H 6.304792 4.871535 5.719350 4.864113 6.452118 36 H 5.961828 5.803187 4.322944 6.375268 6.415482 37 H 6.876175 4.697766 5.948903 5.370392 7.496875 38 H 3.671116 5.579685 5.075998 5.536527 3.129237 39 H 4.554449 7.206522 3.375028 7.309969 4.103380 40 H 4.637606 8.530742 2.164087 9.965440 5.932718 41 H 5.520004 9.390059 2.146722 9.746106 5.204132 42 H 1.080769 6.922518 4.803385 8.247785 3.149717 43 H 7.584390 1.081201 9.807967 2.945855 8.443406 44 H 3.135163 8.478634 5.778288 8.578885 1.081215 45 H 9.135386 2.738637 11.322595 2.164556 9.573064 46 H 7.325160 4.028998 8.748648 2.148144 7.001332 47 H 10.886306 5.076644 13.148504 3.409853 10.947131 48 H 9.441384 5.892843 11.027369 3.411068 8.806540 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451727 2.451551 1.428555 32 H 6.810333 6.134392 8.076453 7.512754 8.386288 33 H 5.731807 4.911123 6.825720 6.150372 7.008238 34 H 7.024747 6.428097 8.244570 7.740965 8.563140 35 H 6.187779 4.660782 7.125643 5.841416 6.979742 36 H 7.661132 6.340319 8.715499 7.574349 8.680334 37 H 6.510392 5.573765 7.606910 6.818028 7.743762 38 H 6.874855 5.163846 7.721994 6.239859 7.448465 39 H 8.704055 6.881571 9.575418 7.946320 9.241482 40 H 11.149976 10.190634 12.375476 11.514704 12.545642 41 H 11.133059 9.363929 12.047888 10.426383 11.729315 42 H 9.279313 8.531146 10.408282 9.744955 10.622536 43 H 2.927580 4.311148 4.259461 5.312243 5.292637 44 H 9.750866 8.196823 10.477790 9.042811 10.155949 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323108 3.301015 0.000000 34 H 9.926088 2.578043 1.778475 0.000000 35 H 8.218998 3.061664 4.289498 4.727679 0.000000 36 H 9.955241 2.501202 4.743095 4.520059 1.775665 37 H 9.049623 2.483881 4.905983 4.855765 1.774300 38 H 8.613652 4.033235 2.566670 3.473944 3.486924 39 H 10.381231 4.310307 4.507691 4.621310 3.490957 40 H 13.895289 4.521079 6.125993 4.662537 6.452666 41 H 12.859429 5.808504 6.569962 6.159499 5.525930 42 H 11.905706 4.726886 3.641067 2.544243 6.711915 43 H 6.626663 5.172336 4.590745 5.263001 5.934254 44 H 11.147489 6.857700 4.779904 5.184216 7.047450 45 H 4.583085 6.842666 5.943472 7.047652 6.647625 46 H 4.597652 5.563015 4.412947 5.915850 3.817440 47 H 2.673696 8.957247 7.720630 9.090506 8.141765 48 H 2.673388 8.041577 6.637035 8.267130 6.066357 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983410 4.821882 0.000000 39 H 3.133837 4.672216 2.394669 0.000000 40 H 4.961187 6.180777 6.006827 4.954205 0.000000 41 H 4.505160 6.274349 4.731615 2.501101 4.303187 42 H 6.195782 7.016076 4.496710 5.224878 4.234229 43 H 6.849200 5.674913 6.556659 8.261223 9.376041 44 H 7.091665 8.242643 3.647985 4.460051 6.724185 45 H 7.970150 6.712366 7.409562 9.223222 11.207140 46 H 5.513637 4.974366 4.242910 5.854036 9.416268 47 H 9.700412 8.515544 8.757527 10.637812 13.290363 48 H 7.821840 7.237590 6.324783 7.910421 11.839953 41 42 43 44 45 41 H 0.000000 42 H 5.989780 0.000000 43 H 10.432952 7.587136 0.000000 44 H 5.409286 4.166865 9.274823 0.000000 45 H 11.589690 9.337802 2.281255 10.236699 0.000000 46 H 8.334644 7.935732 4.777578 7.401061 4.298872 47 H 13.105046 11.246561 4.716191 11.429275 2.459456 48 H 10.351869 10.136364 6.332085 8.995973 4.963540 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628040 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1766953348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1224364092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3127. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2445 932. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2409 909. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001208 -0.000001800 -0.000001590 2 9 0.000000792 -0.000001178 0.000000918 3 9 -0.000000724 0.000000866 0.000002690 4 8 -0.000000658 0.000000775 0.000000438 5 7 0.000000348 -0.000000691 0.000002257 6 7 0.000000271 -0.000000130 -0.000001404 7 7 -0.000000102 0.000000094 0.000002599 8 7 0.000000296 -0.000000371 0.000003882 9 7 -0.000000799 0.000001243 -0.000003407 10 6 0.000000077 -0.000000098 0.000000724 11 6 0.000000117 -0.000000015 -0.000000522 12 6 0.000000494 -0.000000630 0.000001126 13 6 -0.000000198 0.000000333 0.000001005 14 6 -0.000000352 0.000000416 -0.000001325 15 6 0.000000417 -0.000000615 -0.000000899 16 6 0.000000215 -0.000000438 0.000001579 17 6 -0.000000848 0.000001106 0.000001502 18 6 0.000000323 -0.000000775 -0.000001880 19 6 0.000000176 -0.000000167 0.000001920 20 6 -0.000001039 0.000001305 0.000002030 21 6 0.000000778 -0.000000857 0.000003171 22 6 0.000001246 -0.000001530 -0.000001853 23 6 -0.000000444 0.000000771 0.000002043 24 6 0.000000324 -0.000000315 -0.000002173 25 6 -0.000000444 0.000000202 0.000004032 26 6 0.000000711 -0.000000761 -0.000002822 27 6 -0.000000387 0.000000666 -0.000002035 28 6 0.000000261 -0.000000430 -0.000003051 29 6 -0.000000618 0.000000953 -0.000002146 30 6 -0.000000289 0.000000517 -0.000002895 31 6 -0.000000704 0.000000883 -0.000003076 32 1 0.000000549 -0.000000738 -0.000000585 33 1 0.000000542 -0.000000766 0.000000900 34 1 0.000000892 -0.000001399 0.000001090 35 1 -0.000000727 0.000001086 -0.000001312 36 1 -0.000000588 0.000000838 -0.000000898 37 1 -0.000000228 0.000000365 -0.000002074 38 1 -0.000000586 0.000000842 0.000001304 39 1 -0.000001119 0.000001613 0.000001363 40 1 0.000000441 -0.000000685 0.000002002 41 1 -0.000001468 0.000001996 0.000002277 42 1 0.000000980 -0.000001482 0.000003116 43 1 0.000001577 -0.000002083 -0.000002227 44 1 -0.000000542 0.000000668 0.000004234 45 1 0.000001035 -0.000001451 -0.000003016 46 1 -0.000000629 0.000000944 -0.000001425 47 1 0.000000572 -0.000000740 -0.000003591 48 1 -0.000001150 0.000001662 -0.000001998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004234 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000048 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 2.36D-11 DEPred=-2.10D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-4.26392802D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 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2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00784 D104 -3.12118 -0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13430 0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.627864D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632944 2.627155 2 9 0 -3.562638 -1.018295 1.751376 3 9 0 -6.953624 -0.906244 -1.480870 4 8 0 -0.769911 0.275693 -1.203503 5 7 0 -2.138923 1.986191 0.764064 6 7 0 1.556360 -1.068373 0.257616 7 7 0 -1.855369 2.696707 -0.349274 8 7 0 -3.726524 3.486170 0.631544 9 7 0 8.613710 0.927805 -1.745942 10 6 0 -1.497853 -0.216119 -0.101708 11 6 0 -0.873063 -1.582487 0.305142 12 6 0 -1.381957 0.793741 1.068167 13 6 0 -2.971754 -0.418653 -0.466330 14 6 0 -0.802278 -2.536202 -0.888775 15 6 0 0.489345 -1.405886 0.914311 16 6 0 -3.934341 -0.803525 0.467706 17 6 0 -3.417787 -0.208119 -1.772174 18 6 0 2.655953 -0.964160 1.077936 19 6 0 -5.274489 -0.974039 0.158774 20 6 0 -4.752340 -0.368044 -2.134216 21 6 0 -3.261055 2.458901 1.325334 22 6 0 2.411908 -1.233604 2.402321 23 6 0 -5.660345 -0.748613 -1.156059 24 6 0 3.943096 -0.572115 0.491572 25 6 0 -2.836241 3.584666 -0.383329 26 6 0 5.139610 -0.645045 1.221756 27 6 0 3.982970 -0.109275 -0.832942 28 6 0 6.342526 -0.258821 0.652487 29 6 0 5.180500 0.278108 -1.414061 30 6 0 6.367927 0.206293 -0.671320 31 6 0 7.605661 0.603775 -1.263598 32 1 0 -1.531026 -2.008848 1.069243 33 1 0 -0.331465 1.063775 1.198718 34 1 0 -1.765580 0.383496 2.000906 35 1 0 -0.133811 -2.135220 -1.652081 36 1 0 -1.794027 -2.674826 -1.327281 37 1 0 -0.424467 -3.511221 -0.570285 38 1 0 -0.985477 1.225337 -1.277970 39 1 0 -2.686382 0.083306 -2.517776 40 1 0 -5.988713 -1.269638 0.918545 41 1 0 -5.088784 -0.202659 -3.151971 42 1 0 -3.687162 2.036041 2.224046 43 1 0 3.095207 -1.209251 3.239879 44 1 0 -2.900702 4.328097 -1.165750 45 1 0 5.137241 -1.017456 2.241140 46 1 0 3.057522 -0.055948 -1.396245 47 1 0 7.264154 -0.319572 1.222252 48 1 0 5.204161 0.637917 -2.437749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454870 0.000000 3 F 8.771106 4.686017 0.000000 4 O 4.545667 4.266737 6.301763 0.000000 5 N 4.998365 3.468239 6.048739 2.944710 0.000000 6 N 2.562171 5.332726 8.687258 3.058254 4.820992 7 N 5.869820 4.596601 6.344601 2.787335 1.350837 8 N 7.094588 4.644468 5.845491 4.734567 2.188144 9 N 9.345230 12.817253 15.677241 9.421880 11.092314 10 C 3.815794 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395722 3.814246 12 C 3.593758 2.916440 6.358539 2.409037 1.444788 13 C 4.998385 2.372116 4.137913 2.423562 2.826791 14 C 3.952732 4.110235 6.391119 2.829639 4.997053 15 C 1.749183 4.155656 7.834815 2.983047 4.293781 16 C 5.235002 1.353550 3.594936 3.737816 3.330746 17 C 6.233256 3.618393 3.615851 2.751129 3.589288 18 C 2.536736 6.255185 9.944587 4.298691 5.638610 19 C 6.554716 2.338541 2.347876 4.869174 4.354435 20 C 7.394375 4.115342 2.358425 4.140093 4.557674 21 C 5.884012 3.516156 5.730099 4.167399 1.340768 22 C 1.712529 6.013758 10.143940 5.040229 5.810424 23 C 7.505943 3.595314 1.342728 4.996779 4.854527 24 C 3.975737 7.623794 11.078839 5.079812 6.603797 25 C 7.016597 5.125609 6.190776 3.986441 2.087555 26 C 4.702764 8.726336 12.394302 6.453842 7.753060 27 C 4.966843 8.027528 10.984719 4.782822 6.664756 28 C 6.077139 9.994830 13.481764 7.370017 8.774252 29 C 6.285550 9.388457 12.191970 5.954136 7.825327 30 C 6.759510 10.294912 13.392417 7.157986 8.808795 31 C 8.184057 11.681271 14.638993 8.382210 10.048851 32 H 2.797430 2.360922 6.092896 3.311163 4.052531 33 H 3.241610 3.883417 7.410409 2.565926 2.075255 34 H 3.293336 2.292750 6.379811 3.357263 2.058590 35 H 4.400719 4.958619 6.931778 2.533446 5.181145 36 H 4.822398 3.917934 5.456456 3.125652 5.120327 37 H 3.893438 4.631729 7.088368 3.854999 5.911124 38 H 5.145180 4.566463 6.340629 0.976647 2.465611 39 H 6.426978 4.495221 4.501526 2.331778 3.832905 40 H 6.972895 2.577328 2.611570 5.841835 5.044320 41 H 8.347082 5.199730 2.601008 4.762144 5.369178 42 H 5.780791 3.093201 5.749193 4.832937 2.128633 43 H 2.449401 6.824882 11.106588 6.073536 6.613367 44 H 7.958287 6.126311 6.627503 4.578610 3.128740 45 H 4.435312 8.713654 12.651274 6.959328 8.009133 46 H 4.893346 7.393251 10.047547 3.846606 5.986678 47 H 6.780768 10.862210 14.484345 8.413371 9.692488 48 H 7.109452 9.856398 12.292753 6.110982 8.123443 6 7 8 9 10 6 N 0.000000 7 N 5.117034 0.000000 8 N 6.985166 2.255322 0.000000 9 N 7.602970 10.708936 12.824938 0.000000 10 C 3.191186 2.945108 4.383101 10.308044 0.000000 11 C 2.483681 4.438996 5.825810 10.025337 1.556551 12 C 3.571858 2.419616 3.596777 10.385111 1.549792 13 C 4.631420 3.311417 4.125851 11.733427 1.531781 14 C 3.005313 5.365017 6.865242 10.069503 2.546780 15 C 1.297569 4.891380 6.464187 8.861623 2.529189 16 C 5.501098 4.152253 4.297850 12.858900 2.570166 17 C 5.440792 3.592187 4.418251 12.085029 2.544930 18 C 1.375824 5.982550 7.793633 6.859204 4.382378 19 C 6.832215 5.042110 4.744804 14.146626 3.860735 20 C 6.783142 4.579428 4.853524 13.434332 3.840034 21 C 6.065408 2.199277 1.324118 12.360705 3.507286 22 C 2.314956 6.420924 7.943063 7.768019 4.753069 23 C 7.360812 5.196054 4.986840 14.384262 4.326840 24 C 2.448983 6.709278 8.678268 5.391740 5.484765 25 C 6.430904 1.323533 1.353615 11.832878 4.039376 26 C 3.734763 7.909815 9.799164 4.832231 6.781700 27 C 2.828006 6.495665 8.631815 4.832480 5.530419 28 C 4.870183 8.771782 10.742958 3.509818 7.876685 29 C 4.212115 7.515774 9.685621 3.509868 6.823997 30 C 5.063485 8.598167 10.693596 2.592090 7.897683 31 C 6.457880 9.732802 11.845597 1.163535 9.213912 32 H 3.327940 4.925408 5.933550 10.929998 2.141519 33 H 2.999268 2.717542 4.209051 9.418368 2.165571 34 H 4.022719 3.298841 3.917529 11.048294 2.202771 35 H 2.764378 5.292314 7.051422 9.268768 2.819082 36 H 4.039515 5.460186 6.747548 11.021579 2.763149 37 H 3.252169 6.374536 7.830163 10.137838 3.497059 38 H 3.752342 1.945280 4.033725 9.615192 1.929745 39 H 5.199041 3.496119 4.751799 11.357860 2.709178 40 H 7.576639 5.867179 5.274237 15.005299 4.724261 41 H 7.518821 5.168791 5.456940 13.820752 4.711589 42 H 6.403028 3.227062 2.154179 12.973066 3.908252 43 H 3.358837 7.255807 8.682534 7.738171 5.766170 44 H 7.142357 2.102566 2.149672 12.019995 4.873404 45 H 4.093858 8.330777 10.071731 5.636195 7.082058 46 H 2.452295 5.727980 7.917184 5.653431 4.738452 47 H 5.836963 9.733105 11.645926 3.491050 8.862073 48 H 4.845913 7.644429 9.863581 3.491082 7.148668 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905659 3.060899 0.000000 15 C 1.502808 2.892024 3.854868 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827797 4.486791 17 C 3.560863 3.635363 1.395886 3.611268 4.890555 18 C 3.665174 4.403979 5.861179 4.277690 2.217225 19 C 4.445693 4.370795 2.449857 4.851638 5.829161 20 C 4.740688 4.792128 2.440265 4.674936 6.151902 21 C 4.803760 2.523866 3.402068 5.991571 5.401020 22 C 3.912916 4.503721 6.154438 4.781115 2.437232 23 C 5.074300 5.062672 2.795197 5.183410 6.522050 24 C 4.924530 5.527586 6.982569 5.318042 3.578027 25 C 5.570236 3.465695 4.006471 6.469738 6.135878 26 C 6.153960 6.680160 8.288252 6.583073 4.722115 27 C 5.200639 5.762993 6.971248 5.365788 4.115763 28 C 7.344213 7.806940 9.382596 7.655728 5.970262 29 C 6.562249 7.035139 8.236681 6.632488 5.501281 30 C 7.522311 7.964397 9.362810 7.679870 6.298498 31 C 8.895474 9.287114 10.656580 8.982949 7.708695 32 H 1.094783 2.806551 2.638637 2.154765 2.114111 33 H 2.845085 1.092472 3.455590 4.187974 2.617984 34 H 2.745413 1.088793 2.861040 4.219342 3.076892 35 H 2.163962 4.187653 3.522290 1.090995 2.739821 36 H 2.169374 4.235438 2.686744 1.093193 3.442199 37 H 2.165093 4.704680 4.007924 1.093087 2.733407 38 H 3.225331 2.418228 2.703101 3.786055 3.728878 39 H 3.745912 3.881396 2.131157 3.614598 4.907358 40 H 5.161784 5.049963 3.426966 5.636462 6.479492 41 H 5.623865 5.704642 3.426534 5.379741 7.006991 42 H 4.969416 2.862401 3.711531 6.238400 5.568257 43 H 4.949662 5.364075 7.153254 5.830692 3.498206 44 H 6.419489 4.448442 4.798528 7.183224 6.978369 45 H 6.339646 6.867040 8.569992 6.883374 4.849154 46 H 4.546927 5.148230 6.111339 4.615977 3.708980 47 H 8.285550 8.718855 10.374725 8.627699 6.868256 48 H 7.027539 7.462752 8.476344 6.967902 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620435 6.751670 0.000000 19 C 1.385825 2.786133 7.983538 0.000000 20 C 2.762022 1.392007 8.096671 2.428512 0.000000 21 C 3.439806 4.090490 6.840288 4.147270 4.709993 22 C 6.648502 7.243160 1.373373 8.011340 8.523837 23 C 2.370384 2.387634 8.613827 1.388700 1.387839 24 C 7.880872 7.709711 1.467739 9.232344 9.085539 25 C 4.602858 4.080723 7.279513 5.198146 4.728738 26 C 9.106608 9.076539 2.508201 10.473377 10.449400 27 C 8.053414 7.460772 2.478558 9.350500 8.835492 28 C 10.292951 10.057100 3.777476 11.649477 11.440004 29 C 9.369702 8.619467 3.758539 10.646525 9.979853 30 C 10.414118 9.856156 4.267154 11.731500 11.230774 31 C 11.753704 11.065000 5.695683 13.054153 12.426689 32 H 2.755100 3.856960 4.315350 3.989148 4.830244 33 H 4.123337 4.468702 3.612724 5.446803 5.718627 34 H 2.909166 4.161241 4.713599 4.189128 5.156043 35 H 4.550927 3.809546 4.075188 5.572622 4.968519 36 H 3.362244 2.986498 5.339829 4.149054 3.837187 37 H 4.552830 4.616816 4.323556 5.521914 5.572785 38 H 3.982394 2.866211 4.858416 5.029623 4.178669 39 H 3.355141 1.084345 6.524330 3.870426 2.149190 40 H 2.154289 3.869942 8.651531 1.083857 3.414797 41 H 3.846536 2.167049 8.857367 3.404489 1.084607 42 H 3.347980 4.591143 7.109845 3.980646 5.090057 43 H 7.567305 8.279011 2.219687 8.921903 9.548430 44 H 5.483624 4.605690 7.994906 5.958345 5.140062 45 H 9.245780 9.484209 2.740926 10.618016 10.833711 46 H 7.274568 6.487997 2.666023 8.525455 7.850857 47 H 11.234315 11.094271 4.655301 12.600670 12.476552 48 H 9.696991 8.688887 4.628180 10.915239 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853977 0.000000 23 C 4.711905 8.835075 0.000000 24 C 7.860153 2.536349 9.745354 0.000000 25 C 2.089819 7.649747 5.229721 8.000231 0.000000 26 C 8.956360 3.029933 11.059104 1.403614 9.169567 27 C 7.983081 3.768192 9.669885 1.403619 7.768461 28 C 10.003375 4.411562 12.148236 2.425141 10.004752 29 C 9.138928 4.951278 10.892413 2.426002 8.732920 30 C 10.088517 5.212548 12.075850 2.799651 9.808826 31 C 11.323850 6.617401 13.335195 4.228205 10.894673 32 H 4.797850 4.233772 4.857102 5.688929 5.924606 33 H 3.247293 3.775275 6.101368 4.631205 3.889945 34 H 2.645779 4.497505 5.139775 5.981661 4.132599 35 H 6.304808 4.871526 5.719379 4.864126 6.452128 36 H 5.961853 5.803183 4.322965 6.375281 6.415489 37 H 6.876188 4.697759 5.948913 5.370428 7.496881 38 H 3.671120 5.579709 5.075996 5.536510 3.129239 39 H 4.554470 7.206536 3.375028 7.309975 4.103394 40 H 4.637628 8.530728 2.164087 9.965424 5.932725 41 H 5.520032 9.390068 2.146722 9.746115 5.204148 42 H 1.080769 6.922501 4.803422 8.247714 3.149716 43 H 7.584385 1.081201 9.807964 2.945852 8.443420 44 H 3.135163 8.478647 5.778296 8.578832 1.081215 45 H 9.135378 2.738639 11.322593 2.164555 9.573076 46 H 7.325017 4.028994 8.748639 2.148145 7.001179 47 H 10.886256 5.076643 13.148502 3.409852 10.947097 48 H 9.441221 5.892838 11.027361 3.411068 8.806363 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134397 8.076453 7.512759 8.386291 33 H 5.731776 4.911011 6.825670 6.150256 7.008150 34 H 7.024716 6.428012 8.244525 7.740875 8.563068 35 H 6.187773 4.660829 7.125647 5.841465 6.979769 36 H 7.661131 6.340356 8.715507 7.574390 8.680359 37 H 6.510402 5.573843 7.606935 6.818110 7.743819 38 H 6.874857 5.163788 7.721983 6.239796 7.448425 39 H 8.704065 6.881570 9.575427 7.946319 9.241485 40 H 11.149961 10.190614 12.375459 11.514682 12.545621 41 H 11.133069 9.363937 12.047900 10.426392 11.729326 42 H 9.279263 8.531031 10.408210 9.744825 10.622427 43 H 2.927581 4.311141 4.259459 5.312235 5.292630 44 H 9.750843 8.196705 10.477741 9.042671 10.155846 45 H 1.085283 3.406921 2.133554 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323014 3.301019 0.000000 34 H 9.926010 2.578046 1.778475 0.000000 35 H 8.219029 3.061664 4.289487 4.727676 0.000000 36 H 9.955271 2.501205 4.743090 4.520063 1.775665 37 H 9.049687 2.483878 4.905977 4.855762 1.774301 38 H 8.613605 4.033235 2.566674 3.473943 3.486925 39 H 10.381233 4.310298 4.507692 4.621307 3.490975 40 H 13.895266 4.521075 6.125992 4.662532 6.452692 41 H 12.859440 5.808495 6.569965 6.159496 5.525959 42 H 11.905583 4.726905 3.641059 2.544244 6.711937 43 H 6.626655 5.172335 4.590758 5.262998 5.934244 44 H 11.147367 6.857702 4.779904 5.184215 7.047459 45 H 4.583086 6.842659 5.943476 7.047647 6.647598 46 H 4.597651 5.563023 4.412804 5.915747 3.817516 47 H 2.673696 8.957245 7.720597 9.090473 8.141760 48 H 2.673387 8.041586 6.636896 8.267023 6.066425 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983398 4.821881 0.000000 39 H 3.133826 4.672217 2.394668 0.000000 40 H 4.961217 6.180789 6.006825 4.954205 0.000000 41 H 4.505166 6.274356 4.731614 2.501102 4.303187 42 H 6.195818 7.016095 4.496717 5.224904 4.234263 43 H 6.849195 5.674902 6.556688 8.261239 9.376025 44 H 7.091668 8.242647 3.647985 4.460063 6.724190 45 H 7.970131 6.712344 7.409584 9.223234 11.207128 46 H 5.513693 4.974472 4.242820 5.854029 9.416245 47 H 9.700411 8.515556 8.757526 10.637823 13.290348 48 H 7.821895 7.237695 6.324695 7.910415 11.839928 41 42 43 44 45 41 H 0.000000 42 H 5.989815 0.000000 43 H 10.432961 7.587119 0.000000 44 H 5.409300 4.166864 9.274842 0.000000 45 H 11.589699 9.337785 2.281264 10.236716 0.000000 46 H 8.334650 7.935597 4.777570 7.400906 4.298872 47 H 13.105058 11.246503 4.716191 11.429246 2.459457 48 H 10.351878 10.136208 6.332075 8.995788 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865691 0.0628046 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1774369016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1231780568 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 481. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2509 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 481. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001312 -0.000001660 -0.000001194 2 9 0.000000886 -0.000001238 0.000001155 3 9 -0.000000631 0.000000901 0.000002677 4 8 -0.000000450 0.000000753 0.000000696 5 7 0.000000260 -0.000000367 0.000002493 6 7 0.000000023 -0.000000211 -0.000001421 7 7 -0.000000223 0.000000299 0.000002719 8 7 0.000000246 -0.000000615 0.000004301 9 7 -0.000000839 0.000001206 -0.000003378 10 6 -0.000000170 0.000000175 0.000000452 11 6 0.000000213 -0.000000462 -0.000000715 12 6 0.000000521 -0.000000829 0.000001265 13 6 -0.000000223 0.000000177 0.000001277 14 6 -0.000000412 0.000000719 -0.000001193 15 6 0.000000494 -0.000000598 -0.000001345 16 6 0.000000261 -0.000000271 0.000001041 17 6 -0.000000755 0.000001119 0.000001511 18 6 0.000000722 -0.000000606 -0.000001824 19 6 0.000000017 -0.000000187 0.000001795 20 6 -0.000000922 0.000001375 0.000001980 21 6 0.000000442 -0.000001007 0.000003147 22 6 0.000001027 -0.000001612 -0.000001949 23 6 -0.000000601 0.000000586 0.000002361 24 6 0.000000179 -0.000000268 -0.000002214 25 6 0.000000022 0.000000247 0.000003346 26 6 0.000000468 -0.000000762 -0.000002770 27 6 -0.000000376 0.000000482 -0.000001786 28 6 0.000000372 -0.000000314 -0.000003182 29 6 -0.000000678 0.000000988 -0.000002275 30 6 -0.000000310 0.000000481 -0.000002748 31 6 -0.000000482 0.000000906 -0.000003185 32 1 0.000000524 -0.000000731 -0.000000566 33 1 0.000000579 -0.000000848 0.000000865 34 1 0.000000999 -0.000001293 0.000001118 35 1 -0.000000753 0.000001054 -0.000001312 36 1 -0.000000571 0.000000840 -0.000000880 37 1 -0.000000210 0.000000347 -0.000002090 38 1 -0.000000617 0.000000786 0.000001289 39 1 -0.000001228 0.000001609 0.000001315 40 1 0.000000467 -0.000000682 0.000001986 41 1 -0.000001462 0.000002010 0.000002268 42 1 0.000001088 -0.000001538 0.000003038 43 1 0.000001502 -0.000002139 -0.000002208 44 1 -0.000000624 0.000000784 0.000004216 45 1 0.000001104 -0.000001412 -0.000003077 46 1 -0.000000660 0.000000925 -0.000001455 47 1 0.000000599 -0.000000738 -0.000003566 48 1 -0.000001130 0.000001621 -0.000001978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004301 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000054 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 1.05D-11 DEPred=-2.63D-11 R=-3.98D-01 Trust test=-3.98D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-5.82634401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45939 0.54061 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 -0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 0.00000 2.06884 R22 2.06447 0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 -0.00000 0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 -0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04982 0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 -0.00000 0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65020 0.00000 0.00000 -0.00000 0.00000 2.65021 R50 2.05099 -0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 -0.00000 0.00000 2.69958 A1 1.56207 -0.00000 -0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 0.00000 1.85976 A3 2.09164 0.00000 -0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 -0.00000 0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 -0.00000 0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 -0.00000 0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 -0.00000 0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94106 0.00000 -0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 -0.00000 0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 -0.00000 0.00000 1.88357 A21 1.91743 0.00000 -0.00000 0.00000 -0.00000 1.91743 A22 1.90175 0.00000 -0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 -0.00000 0.00000 1.88252 A24 1.89988 0.00000 -0.00000 0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90663 -0.00000 -0.00000 0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 -0.00000 0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 -0.00000 0.00000 2.10622 A29 2.03462 -0.00000 -0.00000 0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 -0.00000 0.00000 1.92332 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 -0.00000 0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 -0.00000 0.00000 -0.00000 1.89644 A35 1.89371 -0.00000 -0.00000 0.00000 -0.00000 1.89371 A36 1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 -0.00000 0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 -0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 -0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 -0.00000 0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 -0.00000 0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 -0.00000 0.00000 2.20618 A48 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 -0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 0.00000 2.06627 A52 2.12226 -0.00000 -0.00000 0.00000 -0.00000 2.12226 A53 2.09466 -0.00000 -0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 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2.10859 A73 2.07375 -0.00000 -0.00000 0.00000 -0.00000 2.07375 A74 2.10084 -0.00000 -0.00000 0.00000 -0.00000 2.10084 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 -0.00000 -0.00000 -0.00000 2.10125 A77 2.09259 -0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 -0.00000 -0.00000 0.00000 -0.00000 2.08873 A79 2.10232 0.00000 0.00000 -0.00000 0.00000 2.10232 A80 2.09214 -0.00000 -0.00000 0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 -0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 0.00000 0.00000 -0.00000 0.00000 2.09413 A84 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 A85 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D1 0.00513 0.00000 -0.00000 0.00000 -0.00000 0.00513 D2 -3.12651 0.00000 0.00000 -0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 0.00000 -0.00000 0.00000 -0.00433 D4 3.12621 0.00000 0.00000 -0.00000 0.00000 3.12622 D5 -2.85312 -0.00000 -0.00000 0.00000 -0.00000 -2.85312 D6 -0.76855 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0.00095 D114 -3.13838 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 -0.00000 0.00000 -0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 -0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.577735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632906 2.627161 2 9 0 -3.562645 -1.018313 1.751366 3 9 0 -6.953612 -0.906260 -1.480900 4 8 0 -0.769908 0.275721 -1.203483 5 7 0 -2.138948 1.986192 0.764089 6 7 0 1.556366 -1.068365 0.257616 7 7 0 -1.855390 2.696723 -0.349240 8 7 0 -3.726568 3.486150 0.631562 9 7 0 8.613729 0.927739 -1.745969 10 6 0 -1.497855 -0.216105 -0.101697 11 6 0 -0.873058 -1.582473 0.305144 12 6 0 -1.381973 0.793746 1.068187 13 6 0 -2.971752 -0.418646 -0.466331 14 6 0 -0.802268 -2.536179 -0.888780 15 6 0 0.489350 -1.405868 0.914313 16 6 0 -3.934342 -0.803535 0.467695 17 6 0 -3.417778 -0.208104 -1.772175 18 6 0 2.655959 -0.964145 1.077936 19 6 0 -5.274487 -0.974057 0.158754 20 6 0 -4.752328 -0.368036 -2.134227 21 6 0 -3.261095 2.458880 1.325348 22 6 0 2.411910 -1.233573 2.402324 23 6 0 -5.660336 -0.748622 -1.156079 24 6 0 3.943104 -0.572113 0.491569 25 6 0 -2.836273 3.584668 -0.383299 26 6 0 5.139614 -0.645017 1.221761 27 6 0 3.982985 -0.109316 -0.832960 28 6 0 6.342533 -0.258810 0.652487 29 6 0 5.180518 0.278050 -1.414085 30 6 0 6.367941 0.206260 -0.671335 31 6 0 7.605677 0.603725 -1.263620 32 1 0 -1.531018 -2.008843 1.069242 33 1 0 -0.331484 1.063788 1.198745 34 1 0 -1.765598 0.383491 2.000920 35 1 0 -0.133806 -2.135187 -1.652085 36 1 0 -1.794017 -2.674808 -1.327284 37 1 0 -0.424448 -3.511198 -0.570297 38 1 0 -0.985481 1.225364 -1.277944 39 1 0 -2.686372 0.083333 -2.517771 40 1 0 -5.988713 -1.269668 0.918518 41 1 0 -5.088766 -0.202644 -3.151983 42 1 0 -3.687207 2.036006 2.224051 43 1 0 3.095208 -1.209213 3.239883 44 1 0 -2.900735 4.328106 -1.165713 45 1 0 5.137241 -1.017394 2.241158 46 1 0 3.057540 -0.056009 -1.396270 47 1 0 7.264157 -0.319541 1.222259 48 1 0 5.204183 0.637826 -2.437784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545650 4.266736 6.301764 0.000000 5 N 4.998347 3.468239 6.048738 2.944710 0.000000 6 N 2.562172 5.332736 8.687257 3.058256 4.821015 7 N 5.869798 4.596603 6.344604 2.787337 1.350837 8 N 7.094571 4.644461 5.845474 4.734562 2.188144 9 N 9.345231 12.817276 15.677242 9.421892 11.092374 10 C 3.815784 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373409 2.395721 3.814247 12 C 3.593740 2.916440 6.358539 2.409037 1.444788 13 C 4.998381 2.372116 4.137913 2.423563 2.826790 14 C 3.952742 4.110228 6.391109 2.829641 4.997052 15 C 1.749184 4.155661 7.834815 2.983041 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233251 3.618393 3.615851 2.751130 3.589286 18 C 2.536736 6.255196 9.944589 4.298687 5.638628 19 C 6.554719 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557673 21 C 5.883997 3.516148 5.730085 4.167395 1.340768 22 C 1.712529 6.013767 10.143942 5.040216 5.810422 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623808 11.078840 5.079814 6.603828 25 C 7.016577 5.125607 6.190770 3.986439 2.087555 26 C 4.702765 8.726348 12.394303 6.453838 7.753076 27 C 4.966844 8.027549 10.984720 4.782837 6.664816 28 C 6.077139 9.994845 13.481765 7.370017 8.774281 29 C 6.285551 9.388479 12.191971 5.954152 7.825393 30 C 6.759512 10.294931 13.392418 7.157995 8.808845 31 C 8.184059 11.681292 14.638994 8.382221 10.048907 32 H 2.797432 2.360922 6.092901 3.311163 4.052530 33 H 3.241587 3.883418 7.410409 2.565924 2.075255 34 H 3.293322 2.292752 6.379813 3.357263 2.058590 35 H 4.400729 4.958611 6.931761 2.533446 5.181144 36 H 4.822405 3.917921 5.456443 3.125660 5.120326 37 H 3.893455 4.631725 7.088362 3.855000 5.911124 38 H 5.145161 4.566463 6.340630 0.976646 2.465612 39 H 6.426971 4.495221 4.501525 2.331781 3.832903 40 H 6.972901 2.577328 2.611570 5.841835 5.044320 41 H 8.347079 5.199730 2.601008 4.762145 5.369176 42 H 5.780780 3.093188 5.749173 4.832931 2.128633 43 H 2.449400 6.824891 11.106590 6.073521 6.613362 44 H 7.958266 6.126310 6.627499 4.578610 3.128740 45 H 4.435313 8.713662 12.651276 6.959318 8.009131 46 H 4.893347 7.393274 10.047549 3.846631 5.986754 47 H 6.780769 10.862223 14.484345 8.413368 9.692508 48 H 7.109453 9.856422 12.292754 6.111005 8.123525 6 7 8 9 10 6 N 0.000000 7 N 5.117054 0.000000 8 N 6.985187 2.255322 0.000000 9 N 7.602970 10.708996 12.825016 0.000000 10 C 3.191195 2.945110 4.383095 10.308062 0.000000 11 C 2.483680 4.438999 5.825805 10.025335 1.556552 12 C 3.571880 2.419616 3.596777 10.385157 1.549792 13 C 4.631424 3.311419 4.125839 11.733439 1.531781 14 C 3.005305 5.365019 6.865233 10.069483 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501104 4.152256 4.297838 12.858915 2.570165 17 C 5.440792 3.592189 4.418236 12.085032 2.544930 18 C 1.375824 5.982562 7.793653 6.859204 4.382382 19 C 6.832219 5.042113 4.744791 14.146637 3.860735 20 C 6.783141 4.579430 4.853506 13.434331 3.840033 21 C 6.065430 2.199277 1.324117 12.360777 3.507281 22 C 2.314956 6.420916 7.943065 7.768021 4.753065 23 C 7.360813 5.196057 4.986823 14.384265 4.326840 24 C 2.448983 6.709305 8.678304 5.391741 5.484774 25 C 6.430923 1.323533 1.353615 11.832949 4.039373 26 C 3.734765 7.909826 9.799187 4.832231 6.781704 27 C 2.828004 6.495726 8.631883 4.832480 5.530439 28 C 4.870184 8.771805 10.742995 3.509818 7.876693 29 C 4.212113 7.515841 9.685699 3.509869 6.824018 30 C 5.063484 8.598216 10.693658 2.592090 7.897698 31 C 6.457879 9.732858 11.845669 1.163535 9.213929 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999296 2.717540 4.209053 9.418422 2.165571 34 H 4.022741 3.298841 3.917529 11.048339 2.202771 35 H 2.764372 5.292316 7.051412 9.268749 2.819080 36 H 4.039510 5.460191 6.747535 11.021562 2.763150 37 H 3.252152 6.374538 7.830155 10.137801 3.497059 38 H 3.752350 1.945283 4.033723 9.615220 1.929745 39 H 5.199039 3.496121 4.751785 11.357860 2.709179 40 H 7.576644 5.867182 5.274225 15.005312 4.724261 41 H 7.518818 5.168793 5.456922 13.820746 4.711589 42 H 6.403050 3.227062 2.154179 12.973139 3.908244 43 H 3.358837 7.255794 8.682534 7.738175 5.766164 44 H 7.142375 2.102567 2.149672 12.020069 4.873403 45 H 4.093861 8.330768 10.071733 5.636195 7.082057 46 H 2.452290 5.728061 7.917267 5.653431 4.738478 47 H 5.836964 9.733118 11.645954 3.491050 8.862077 48 H 4.845910 7.644517 9.863678 3.491083 7.148694 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892029 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827789 4.486794 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403995 5.861182 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851628 5.829163 20 C 4.740688 4.792127 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402057 5.991562 5.401024 22 C 3.912916 4.503720 6.154437 4.781118 2.437232 23 C 5.074300 5.062672 2.795197 5.183401 6.522050 24 C 4.924530 5.527613 6.982575 5.318033 3.578027 25 C 5.570235 3.465695 4.006467 6.469734 6.135879 26 C 6.153961 6.680174 8.288254 6.583072 4.722116 27 C 5.200636 5.763042 6.971259 5.365764 4.115761 28 C 7.344214 7.806963 9.382600 7.655722 5.970263 29 C 6.562246 7.035191 8.236694 6.632462 5.501280 30 C 7.522310 7.964436 9.362820 7.679854 6.298498 31 C 8.895472 9.287157 10.656590 8.982931 7.708695 32 H 1.094783 2.806549 2.638640 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187978 2.617989 34 H 2.745415 1.088793 2.861042 4.219342 3.076899 35 H 2.163962 4.187655 3.522280 1.090995 2.739823 36 H 2.169374 4.235438 2.686739 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733405 38 H 3.225330 2.418228 2.703101 3.786057 3.728874 39 H 3.745913 3.881396 2.131158 3.614597 4.907355 40 H 5.161783 5.049963 3.426966 5.636452 6.479496 41 H 5.623864 5.704642 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711516 6.238387 5.568261 43 H 4.949662 5.364072 7.153252 5.830696 3.498206 44 H 6.419489 4.448443 4.798524 7.183221 6.978369 45 H 6.339650 6.867040 8.569991 6.883384 4.849157 46 H 4.546922 5.148292 6.111354 4.615941 3.708978 47 H 8.285552 8.718871 10.374728 8.627698 6.868257 48 H 7.027535 7.462815 8.476360 6.967868 6.135381 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620442 6.751668 0.000000 19 C 1.385825 2.786133 7.983543 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439794 4.090477 6.840310 4.147258 4.709978 22 C 6.648506 7.243155 1.373373 8.011345 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880881 7.709710 1.467739 9.232351 9.085537 25 C 4.602854 4.080716 7.279528 5.198141 4.728730 26 C 9.106614 9.076537 2.508201 10.473383 10.449397 27 C 8.053428 7.460776 2.478558 9.350510 8.835492 28 C 10.292960 10.057098 3.777476 11.649484 11.440002 29 C 9.369717 8.619471 3.758539 10.646535 9.979853 30 C 10.414130 9.856158 4.267155 11.731510 11.230773 31 C 11.753717 11.065002 5.695683 13.054163 12.426688 32 H 2.755103 3.856965 4.315350 3.989152 4.830249 33 H 4.123338 4.468701 3.612744 5.446804 5.718626 34 H 2.909168 4.161242 4.713617 4.189131 5.156045 35 H 4.550916 3.809533 4.075187 5.572608 4.968503 36 H 3.362232 2.986496 5.339826 4.149040 3.837181 37 H 4.552826 4.616814 4.323547 5.521909 5.572781 38 H 3.982395 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651538 1.083857 3.414797 41 H 3.846535 2.167049 8.857363 3.404489 1.084607 42 H 3.347963 4.591127 7.109869 3.980626 5.090038 43 H 7.567309 8.279006 2.219687 8.921908 9.548427 44 H 5.483621 4.605685 7.994919 5.958342 5.140055 45 H 9.245784 9.484205 2.740927 10.618020 10.833708 46 H 7.274584 6.488003 2.666022 8.525467 7.850859 47 H 11.234322 11.094269 4.655302 12.600675 12.476549 48 H 9.697009 8.688893 4.628180 10.915251 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711890 8.835076 0.000000 24 C 7.860190 2.536349 9.745356 0.000000 25 C 2.089819 7.649743 5.229715 8.000261 0.000000 26 C 8.956384 3.029933 11.059105 1.403614 9.169582 27 C 7.983145 3.768194 9.669889 1.403619 7.768526 28 C 10.003411 4.411562 12.148238 2.425141 10.004782 29 C 9.139001 4.951280 10.892417 2.426003 8.732994 30 C 10.088576 5.212550 12.075853 2.799651 9.808882 31 C 11.323917 6.617403 13.335199 4.228206 10.894738 32 H 4.797844 4.233773 4.857107 5.688929 5.924604 33 H 3.247296 3.775272 6.101368 4.631239 3.889945 34 H 2.645779 4.497509 5.139778 5.981689 4.132600 35 H 6.304800 4.871531 5.719364 4.864119 6.452123 36 H 5.961840 5.803185 4.322954 6.375274 6.415485 37 H 6.876181 4.697763 5.948907 5.370408 7.496878 38 H 3.671118 5.579696 5.075997 5.536520 3.129239 39 H 4.554459 7.206528 3.375028 7.309972 4.103387 40 H 4.637616 8.530736 2.164087 9.965433 5.932721 41 H 5.520017 9.390063 2.146722 9.746110 5.204139 42 H 1.080769 6.922510 4.803402 8.247753 3.149717 43 H 7.584388 1.081201 9.807966 2.945854 8.443413 44 H 3.135163 8.478640 5.778292 8.578861 1.081215 45 H 9.135383 2.738638 11.322594 2.164555 9.573070 46 H 7.325095 4.028996 8.748644 2.148144 7.001262 47 H 10.886284 5.076643 13.148503 3.409853 10.947116 48 H 9.441310 5.892841 11.027366 3.411068 8.806460 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810332 6.134394 8.076453 7.512756 8.386289 33 H 5.731794 4.911072 6.825698 6.150319 7.008198 34 H 7.024733 6.428058 8.244550 7.740924 8.563108 35 H 6.187776 4.660803 7.125645 5.841438 6.979754 36 H 7.661131 6.340336 8.715502 7.574368 8.680345 37 H 6.510396 5.573800 7.606921 6.818065 7.743788 38 H 6.874856 5.163820 7.721989 6.239831 7.448447 39 H 8.704060 6.881571 9.575422 7.946320 9.241484 40 H 11.149969 10.190625 12.375468 11.514694 12.545632 41 H 11.133064 9.363933 12.047894 10.426388 11.729321 42 H 9.279291 8.531094 10.408250 9.744896 10.622487 43 H 2.927581 4.311144 4.259460 5.312239 5.292634 44 H 9.750856 8.196769 10.477769 9.042748 10.155903 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323066 3.301017 0.000000 34 H 9.926053 2.578044 1.778475 0.000000 35 H 8.219012 3.061664 4.289493 4.727678 0.000000 36 H 9.955254 2.501203 4.743093 4.520061 1.775665 37 H 9.049651 2.483879 4.905980 4.855764 1.774301 38 H 8.613631 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310303 4.507691 4.621309 3.490965 40 H 13.895279 4.521078 6.125993 4.662535 6.452678 41 H 12.859434 5.808500 6.569963 6.159498 5.525943 42 H 11.905650 4.726895 3.641063 2.544243 6.711925 43 H 6.626659 5.172336 4.590751 5.263000 5.934249 44 H 11.147434 6.857701 4.779904 5.184215 7.047454 45 H 4.583085 6.842663 5.943475 7.047650 6.647612 46 H 4.597651 5.563019 4.412882 5.915803 3.817475 47 H 2.673696 8.957246 7.720616 9.090492 8.141762 48 H 2.673387 8.041581 6.636972 8.267081 6.066388 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983405 4.821882 0.000000 39 H 3.133832 4.672217 2.394668 0.000000 40 H 4.961201 6.180782 6.006826 4.954205 0.000000 41 H 4.505163 6.274352 4.731615 2.501101 4.303187 42 H 6.195798 7.016085 4.496713 5.224890 4.234245 43 H 6.849198 5.674908 6.556672 8.261230 9.376034 44 H 7.091667 8.242645 3.647985 4.460057 6.724188 45 H 7.970141 6.712356 7.409573 9.223227 11.207135 46 H 5.513663 4.974415 4.242869 5.854033 9.416257 47 H 9.700411 8.515549 8.757527 10.637818 13.290356 48 H 7.821865 7.237637 6.324743 7.910419 11.839942 41 42 43 44 45 41 H 0.000000 42 H 5.989796 0.000000 43 H 10.432956 7.587128 0.000000 44 H 5.409292 4.166864 9.274832 0.000000 45 H 11.589694 9.337795 2.281259 10.236708 0.000000 46 H 8.334647 7.935670 4.777574 7.400990 4.298872 47 H 13.105052 11.246536 4.716191 11.429263 2.459456 48 H 10.351873 10.136293 6.332080 8.995889 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769999568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1227410700 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 106. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2294 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 106. Iteration 1 A^-1*A deviation from orthogonality is 3.60D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001242 -0.000001740 -0.000001417 2 9 0.000000832 -0.000001196 0.000000985 3 9 -0.000000680 0.000000883 0.000002688 4 8 -0.000000565 0.000000776 0.000000563 5 7 0.000000438 -0.000000572 0.000002264 6 7 0.000000148 -0.000000159 -0.000001372 7 7 -0.000000239 0.000000191 0.000002694 8 7 0.000000283 -0.000000387 0.000003983 9 7 -0.000000813 0.000001236 -0.000003393 10 6 -0.000000016 0.000000041 0.000000590 11 6 0.000000187 -0.000000206 -0.000000571 12 6 0.000000487 -0.000000716 0.000001191 13 6 -0.000000191 0.000000263 0.000001140 14 6 -0.000000376 0.000000550 -0.000001267 15 6 0.000000451 -0.000000616 -0.000001132 16 6 0.000000256 -0.000000382 0.000001435 17 6 -0.000000843 0.000001114 0.000001458 18 6 0.000000519 -0.000000701 -0.000001841 19 6 0.000000088 -0.000000174 0.000001860 20 6 -0.000000991 0.000001333 0.000002012 21 6 0.000000601 -0.000000925 0.000003186 22 6 0.000001174 -0.000001558 -0.000001946 23 6 -0.000000511 0.000000698 0.000002144 24 6 0.000000224 -0.000000302 -0.000002192 25 6 -0.000000225 0.000000176 0.000003758 26 6 0.000000591 -0.000000766 -0.000002809 27 6 -0.000000380 0.000000579 -0.000001900 28 6 0.000000318 -0.000000388 -0.000003086 29 6 -0.000000686 0.000000976 -0.000002220 30 6 -0.000000320 0.000000490 -0.000002802 31 6 -0.000000556 0.000000904 -0.000003152 32 1 0.000000526 -0.000000734 -0.000000579 33 1 0.000000557 -0.000000808 0.000000883 34 1 0.000000937 -0.000001357 0.000001115 35 1 -0.000000736 0.000001073 -0.000001317 36 1 -0.000000590 0.000000838 -0.000000895 37 1 -0.000000219 0.000000354 -0.000002080 38 1 -0.000000600 0.000000809 0.000001297 39 1 -0.000001162 0.000001609 0.000001340 40 1 0.000000448 -0.000000682 0.000002001 41 1 -0.000001459 0.000001999 0.000002286 42 1 0.000001010 -0.000001532 0.000003132 43 1 0.000001538 -0.000002110 -0.000002215 44 1 -0.000000581 0.000000708 0.000004241 45 1 0.000001070 -0.000001439 -0.000003047 46 1 -0.000000638 0.000000941 -0.000001436 47 1 0.000000587 -0.000000743 -0.000003586 48 1 -0.000001134 0.000001653 -0.000001990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004241 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000016 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= -7.73D-12 DEPred=-2.58D-11 R= 3.00D-01 Trust test= 3.00D-01 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-4.97055889D-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= 1.87190243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 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2.25274 0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13051 -0.00000 0.00000 -0.00000 -0.00000 3.13051 D88 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96779 0.00000 0.00000 0.00001 0.00001 -2.96777 D90 0.17584 0.00000 0.00000 0.00002 0.00002 0.17586 D91 0.18836 0.00000 0.00000 0.00002 0.00002 0.18838 D92 -2.95120 0.00000 0.00000 0.00002 0.00002 -2.95118 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02244 0.00000 0.00000 0.00000 0.00000 0.02244 D103 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.101084D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632928 2.627158 2 9 0 -3.562641 -1.018301 1.751373 3 9 0 -6.953619 -0.906251 -1.480882 4 8 0 -0.769909 0.275704 -1.203495 5 7 0 -2.138933 1.986191 0.764074 6 7 0 1.556363 -1.068370 0.257616 7 7 0 -1.855377 2.696714 -0.349261 8 7 0 -3.726543 3.486161 0.631549 9 7 0 8.613717 0.927779 -1.745953 10 6 0 -1.497854 -0.216113 -0.101703 11 6 0 -0.873061 -1.582481 0.305143 12 6 0 -1.381964 0.793744 1.068175 13 6 0 -2.971753 -0.418650 -0.466330 14 6 0 -0.802274 -2.536193 -0.888776 15 6 0 0.489347 -1.405878 0.914312 16 6 0 -3.934341 -0.803529 0.467702 17 6 0 -3.417783 -0.208114 -1.772174 18 6 0 2.655956 -0.964154 1.077936 19 6 0 -5.274488 -0.974046 0.158766 20 6 0 -4.752335 -0.368042 -2.134221 21 6 0 -3.261072 2.458892 1.325338 22 6 0 2.411909 -1.233591 2.402322 23 6 0 -5.660341 -0.748617 -1.156067 24 6 0 3.943099 -0.572114 0.491571 25 6 0 -2.836254 3.584667 -0.383318 26 6 0 5.139613 -0.645038 1.221757 27 6 0 3.982975 -0.109288 -0.832948 28 6 0 6.342529 -0.258821 0.652486 29 6 0 5.180507 0.278088 -1.414070 30 6 0 6.367933 0.206280 -0.671326 31 6 0 7.605667 0.603755 -1.263607 32 1 0 -1.531022 -2.008846 1.069244 33 1 0 -0.331472 1.063781 1.198729 34 1 0 -1.765587 0.383495 2.000912 35 1 0 -0.133809 -2.135207 -1.652082 36 1 0 -1.794023 -2.674819 -1.327281 37 1 0 -0.424459 -3.511212 -0.570289 38 1 0 -0.985479 1.225348 -1.277959 39 1 0 -2.686378 0.083316 -2.517774 40 1 0 -5.988713 -1.269650 0.918534 41 1 0 -5.088776 -0.202654 -3.151976 42 1 0 -3.687182 2.036027 2.224047 43 1 0 3.095208 -1.209235 3.239881 44 1 0 -2.900715 4.328100 -1.165736 45 1 0 5.137242 -1.017438 2.241145 46 1 0 3.057528 -0.055966 -1.396253 47 1 0 7.264156 -0.319566 1.222252 48 1 0 5.204169 0.637887 -2.437761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545660 4.266737 6.301763 0.000000 5 N 4.998358 3.468239 6.048739 2.944710 0.000000 6 N 2.562172 5.332731 8.687257 3.058255 4.821002 7 N 5.869811 4.596602 6.344603 2.787336 1.350837 8 N 7.094581 4.644464 5.845483 4.734564 2.188144 9 N 9.345230 12.817263 15.677241 9.421885 11.092338 10 C 3.815790 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395722 3.814246 12 C 3.593751 2.916440 6.358539 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826791 14 C 3.952736 4.110232 6.391115 2.829640 4.997052 15 C 1.749183 4.155658 7.834815 2.983044 4.293782 16 C 5.235003 1.353550 3.594936 3.737816 3.330745 17 C 6.233254 3.618393 3.615851 2.751129 3.589287 18 C 2.536736 6.255190 9.944588 4.298689 5.638618 19 C 6.554717 2.338541 2.347876 4.869174 4.354435 20 C 7.394374 4.115342 2.358425 4.140093 4.557674 21 C 5.884006 3.516152 5.730093 4.167397 1.340768 22 C 1.712529 6.013762 10.143941 5.040224 5.810423 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623800 11.078839 5.079813 6.603810 25 C 7.016589 5.125608 6.190774 3.986440 2.087555 26 C 4.702764 8.726342 12.394302 6.453841 7.753069 27 C 4.966843 8.027536 10.984719 4.782827 6.664779 28 C 6.077139 9.994837 13.481764 7.370018 8.774266 29 C 6.285550 9.388466 12.191970 5.954142 7.825352 30 C 6.759511 10.294920 13.392417 7.157990 8.808816 31 C 8.184058 11.681279 14.638994 8.382214 10.048874 32 H 2.797431 2.360922 6.092898 3.311163 4.052531 33 H 3.241601 3.883418 7.410409 2.565925 2.075255 34 H 3.293330 2.292750 6.379812 3.357263 2.058590 35 H 4.400723 4.958616 6.931770 2.533446 5.181144 36 H 4.822401 3.917929 5.456450 3.125655 5.120327 37 H 3.893445 4.631728 7.088366 3.854999 5.911124 38 H 5.145172 4.566462 6.340630 0.976647 2.465611 39 H 6.426975 4.495221 4.501526 2.331779 3.832904 40 H 6.972898 2.577328 2.611570 5.841835 5.044320 41 H 8.347081 5.199730 2.601008 4.762144 5.369177 42 H 5.780787 3.093194 5.749183 4.832934 2.128633 43 H 2.449400 6.824886 11.106589 6.073529 6.613366 44 H 7.958278 6.126310 6.627502 4.578610 3.128740 45 H 4.435313 8.713659 12.651275 6.959325 8.009136 46 H 4.893346 7.393259 10.047547 3.846614 5.986705 47 H 6.780769 10.862216 14.484345 8.413371 9.692499 48 H 7.109452 9.856407 12.292753 6.110990 8.123473 6 7 8 9 10 6 N 0.000000 7 N 5.117042 0.000000 8 N 6.985175 2.255322 0.000000 9 N 7.602970 10.708960 12.824970 0.000000 10 C 3.191190 2.945109 4.383098 10.308051 0.000000 11 C 2.483680 4.438998 5.825808 10.025336 1.556551 12 C 3.571867 2.419616 3.596777 10.385130 1.549792 13 C 4.631421 3.311419 4.125845 11.733432 1.531781 14 C 3.005309 5.365018 6.865238 10.069495 2.546780 15 C 1.297568 4.891381 6.464188 8.861623 2.529189 16 C 5.501101 4.152255 4.297844 12.858906 2.570165 17 C 5.440792 3.592189 4.418245 12.085030 2.544930 18 C 1.375824 5.982555 7.793642 6.859204 4.382379 19 C 6.832217 5.042112 4.744798 14.146630 3.860735 20 C 6.783141 4.579430 4.853516 13.434331 3.840033 21 C 6.065417 2.199277 1.324118 12.360735 3.507284 22 C 2.314956 6.420921 7.943065 7.768020 4.753067 23 C 7.360812 5.196056 4.986833 14.384263 4.326840 24 C 2.448983 6.709289 8.678283 5.391740 5.484768 25 C 6.430912 1.323533 1.353615 11.832906 4.039375 26 C 3.734763 7.909822 9.799176 4.832231 6.781702 27 C 2.828005 6.495687 8.631840 4.832480 5.530426 28 C 4.870183 8.771793 10.742976 3.509818 7.876689 29 C 4.212114 7.515799 9.685650 3.509869 6.824005 30 C 5.063484 8.598187 10.693621 2.592090 7.897689 31 C 6.457880 9.732824 11.845626 1.163535 9.213919 32 H 3.327939 4.925409 5.933547 10.929997 2.141520 33 H 2.999280 2.717541 4.209052 9.418390 2.165571 34 H 4.022728 3.298841 3.917529 11.048312 2.202771 35 H 2.764375 5.292315 7.051417 9.268760 2.819081 36 H 4.039513 5.460188 6.747542 11.021573 2.763149 37 H 3.252162 6.374537 7.830159 10.137823 3.497059 38 H 3.752345 1.945282 4.033724 9.615203 1.929745 39 H 5.199040 3.496121 4.751793 11.357860 2.709178 40 H 7.576641 5.867181 5.274231 15.005304 4.724261 41 H 7.518820 5.168793 5.456932 13.820749 4.711589 42 H 6.403037 3.227062 2.154179 12.973096 3.908248 43 H 3.358837 7.255802 8.682535 7.738172 5.766167 44 H 7.142364 2.102566 2.149672 12.020024 4.873403 45 H 4.093859 8.330777 10.071737 5.636195 7.082059 46 H 2.452293 5.728008 7.917213 5.653431 4.738461 47 H 5.836963 9.733113 11.645941 3.491050 8.862075 48 H 4.845912 7.644461 9.863617 3.491083 7.148677 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060896 0.000000 15 C 1.502808 2.892026 3.854868 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827794 4.486792 17 C 3.560863 3.635363 1.395886 3.611265 4.890554 18 C 3.665174 4.403986 5.861180 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851634 5.829162 20 C 4.740688 4.792128 2.440265 4.674932 6.151901 21 C 4.803758 2.523866 3.402063 5.991566 5.401022 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074300 5.062672 2.795197 5.183406 6.522050 24 C 4.924530 5.527598 6.982572 5.318038 3.578027 25 C 5.570235 3.465695 4.006469 6.469736 6.135879 26 C 6.153960 6.680167 8.288253 6.583072 4.722115 27 C 5.200638 5.763011 6.971252 5.365779 4.115762 28 C 7.344213 7.806951 9.382598 7.655725 5.970263 29 C 6.562248 7.035159 8.236686 6.632479 5.501280 30 C 7.522310 7.964413 9.362814 7.679863 6.298498 31 C 8.895473 9.287132 10.656584 8.982942 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187976 2.617986 34 H 2.745414 1.088793 2.861041 4.219342 3.076895 35 H 2.163962 4.187653 3.522286 1.090995 2.739822 36 H 2.169374 4.235438 2.686742 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728876 39 H 3.745912 3.881396 2.131157 3.614597 4.907356 40 H 5.161783 5.049963 3.426966 5.636458 6.479494 41 H 5.623864 5.704642 3.426534 5.379738 7.006990 42 H 4.969413 2.862401 3.711523 6.238394 5.568259 43 H 4.949662 5.364074 7.153253 5.830693 3.498206 44 H 6.419489 4.448443 4.798527 7.183223 6.978369 45 H 6.339647 6.867043 8.569992 6.883376 4.849155 46 H 4.546925 5.148252 6.111344 4.615965 3.708980 47 H 8.285551 8.718864 10.374727 8.627698 6.868256 48 H 7.027537 7.462775 8.476350 6.967890 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620438 6.751669 0.000000 19 C 1.385825 2.786133 7.983540 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439800 4.090484 6.840298 4.147264 4.709986 22 C 6.648504 7.243158 1.373373 8.011342 8.523836 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880875 7.709710 1.467739 9.232347 9.085538 25 C 4.602857 4.080721 7.279519 5.198144 4.728735 26 C 9.106611 9.076538 2.508201 10.473380 10.449399 27 C 8.053419 7.460773 2.478558 9.350504 8.835491 28 C 10.292955 10.057099 3.777476 11.649481 11.440003 29 C 9.369707 8.619468 3.758539 10.646529 9.979852 30 C 10.414123 9.856157 4.267154 11.731504 11.230773 31 C 11.753709 11.065000 5.695683 13.054157 12.426688 32 H 2.755101 3.856962 4.315350 3.989150 4.830246 33 H 4.123337 4.468702 3.612733 5.446803 5.718627 34 H 2.909167 4.161241 4.713607 4.189129 5.156044 35 H 4.550922 3.809540 4.075188 5.572616 4.968511 36 H 3.362239 2.986496 5.339828 4.149048 3.837184 37 H 4.552828 4.616814 4.323552 5.521912 5.572783 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524328 3.870426 2.149190 40 H 2.154289 3.869942 8.651534 1.083857 3.414797 41 H 3.846536 2.167049 8.857365 3.404489 1.084607 42 H 3.347971 4.591135 7.109856 3.980636 5.090048 43 H 7.567307 8.279009 2.219687 8.921905 9.548429 44 H 5.483623 4.605688 7.994911 5.958344 5.140060 45 H 9.245782 9.484208 2.740926 10.618018 10.833710 46 H 7.274573 6.487998 2.666023 8.525459 7.850857 47 H 11.234319 11.094271 4.655301 12.600673 12.476551 48 H 9.696997 8.688888 4.628180 10.915243 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853980 0.000000 23 C 4.711898 8.835075 0.000000 24 C 7.860169 2.536349 9.745355 0.000000 25 C 2.089819 7.649746 5.229719 8.000243 0.000000 26 C 8.956373 3.029934 11.059104 1.403614 9.169575 27 C 7.983105 3.768193 9.669886 1.403619 7.768485 28 C 10.003392 4.411562 12.148237 2.425141 10.004766 29 C 9.138956 4.951278 10.892414 2.426002 8.732947 30 C 10.088541 5.212549 12.075851 2.799651 9.808848 31 C 11.323877 6.617402 13.335197 4.228206 10.894699 32 H 4.797847 4.233772 4.857104 5.688929 5.924605 33 H 3.247294 3.775274 6.101368 4.631219 3.889945 34 H 2.645779 4.497507 5.139777 5.981672 4.132600 35 H 6.304804 4.871528 5.719372 4.864123 6.452126 36 H 5.961846 5.803184 4.322960 6.375278 6.415487 37 H 6.876185 4.697760 5.948910 5.370419 7.496880 38 H 3.671119 5.579704 5.075996 5.536514 3.129239 39 H 4.554465 7.206533 3.375028 7.309974 4.103392 40 H 4.637622 8.530731 2.164087 9.965428 5.932723 41 H 5.520025 9.390066 2.146722 9.746113 5.204145 42 H 1.080769 6.922506 4.803412 8.247731 3.149716 43 H 7.584387 1.081201 9.807965 2.945853 8.443418 44 H 3.135163 8.478645 5.778295 8.578844 1.081215 45 H 9.135385 2.738639 11.322594 2.164555 9.573078 46 H 7.325045 4.028995 8.748640 2.148144 7.001208 47 H 10.886271 5.076644 13.148503 3.409853 10.947108 48 H 9.441254 5.892839 11.027362 3.411068 8.806398 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134396 8.076453 7.512758 8.386290 33 H 5.731785 4.911034 6.825683 6.150280 7.008170 34 H 7.024724 6.428030 8.244536 7.740894 8.563084 35 H 6.187773 4.660820 7.125645 5.841455 6.979763 36 H 7.661130 6.340349 8.715504 7.574382 8.680353 37 H 6.510397 5.573827 7.606928 6.818094 7.743806 38 H 6.874858 5.163799 7.721986 6.239808 7.448434 39 H 8.704063 6.881570 9.575425 7.946318 9.241484 40 H 11.149965 10.190618 12.375463 11.514687 12.545626 41 H 11.133067 9.363935 12.047897 10.426390 11.729324 42 H 9.279278 8.531055 10.408229 9.744852 10.622452 43 H 2.927581 4.311142 4.259459 5.312236 5.292632 44 H 9.750851 8.196728 10.477754 9.042700 10.155869 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323035 3.301018 0.000000 34 H 9.926027 2.578046 1.778475 0.000000 35 H 8.219022 3.061664 4.289489 4.727677 0.000000 36 H 9.955264 2.501204 4.743091 4.520062 1.775665 37 H 9.049672 2.483878 4.905978 4.855763 1.774301 38 H 8.613616 4.033235 2.566673 3.473943 3.486924 39 H 10.381232 4.310299 4.507692 4.621308 3.490970 40 H 13.895271 4.521076 6.125992 4.662534 6.452686 41 H 12.859437 5.808497 6.569964 6.159497 5.525951 42 H 11.905611 4.726900 3.641061 2.544244 6.711931 43 H 6.626657 5.172335 4.590756 5.262999 5.934246 44 H 11.147394 6.857702 4.779904 5.184215 7.047456 45 H 4.583086 6.842660 5.943479 7.047651 6.647602 46 H 4.597651 5.563022 4.412832 5.915767 3.817503 47 H 2.673696 8.957245 7.720607 9.090483 8.141759 48 H 2.673387 8.041584 6.636924 8.267045 6.066412 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983401 4.821881 0.000000 39 H 3.133828 4.672216 2.394668 0.000000 40 H 4.961211 6.180786 6.006825 4.954205 0.000000 41 H 4.505164 6.274354 4.731615 2.501102 4.303187 42 H 6.195809 7.016090 4.496715 5.224897 4.234254 43 H 6.849196 5.674905 6.556681 8.261235 9.376029 44 H 7.091667 8.242646 3.647985 4.460061 6.724189 45 H 7.970133 6.712346 7.409581 9.223231 11.207131 46 H 5.513683 4.974452 4.242837 5.854030 9.416249 47 H 9.700410 8.515551 8.757528 10.637821 13.290352 48 H 7.821885 7.237674 6.324712 7.910416 11.839933 41 42 43 44 45 41 H 0.000000 42 H 5.989806 0.000000 43 H 10.432959 7.587124 0.000000 44 H 5.409298 4.166864 9.274838 0.000000 45 H 11.589697 9.337794 2.281264 10.236717 0.000000 46 H 8.334648 7.935623 4.777571 7.400935 4.298872 47 H 13.105056 11.246520 4.716192 11.429256 2.459457 48 H 10.351876 10.136240 6.332076 8.995824 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772661794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230073136 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 399. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3020 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2115. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001290 -0.000001698 -0.000001285 2 9 0.000000862 -0.000001214 0.000001060 3 9 -0.000000665 0.000000887 0.000002677 4 8 -0.000000506 0.000000775 0.000000651 5 7 0.000000288 -0.000000461 0.000002427 6 7 0.000000131 -0.000000177 -0.000001409 7 7 -0.000000167 0.000000211 0.000002700 8 7 0.000000271 -0.000000578 0.000004164 9 7 -0.000000871 0.000001201 -0.000003364 10 6 -0.000000119 0.000000094 0.000000494 11 6 0.000000159 -0.000000324 -0.000000639 12 6 0.000000491 -0.000000765 0.000001210 13 6 -0.000000248 0.000000217 0.000001225 14 6 -0.000000395 0.000000621 -0.000001236 15 6 0.000000471 -0.000000611 -0.000001233 16 6 0.000000259 -0.000000323 0.000001175 17 6 -0.000000762 0.000001114 0.000001542 18 6 0.000000602 -0.000000656 -0.000001841 19 6 0.000000098 -0.000000181 0.000001847 20 6 -0.000000957 0.000001357 0.000001986 21 6 0.000000546 -0.000000947 0.000003149 22 6 0.000001102 -0.000001579 -0.000001957 23 6 -0.000000563 0.000000639 0.000002273 24 6 0.000000219 -0.000000285 -0.000002197 25 6 -0.000000149 0.000000267 0.000003563 26 6 0.000000482 -0.000000762 -0.000002803 27 6 -0.000000391 0.000000517 -0.000001808 28 6 0.000000332 -0.000000394 -0.000003013 29 6 -0.000000788 0.000000975 -0.000002311 30 6 -0.000000400 0.000000449 -0.000002739 31 6 -0.000000296 0.000000986 -0.000003277 32 1 0.000000530 -0.000000732 -0.000000575 33 1 0.000000577 -0.000000822 0.000000875 34 1 0.000000968 -0.000001325 0.000001121 35 1 -0.000000742 0.000001064 -0.000001318 36 1 -0.000000575 0.000000840 -0.000000884 37 1 -0.000000214 0.000000354 -0.000002084 38 1 -0.000000607 0.000000799 0.000001280 39 1 -0.000001199 0.000001616 0.000001327 40 1 0.000000455 -0.000000685 0.000001985 41 1 -0.000001465 0.000002008 0.000002269 42 1 0.000001065 -0.000001523 0.000003049 43 1 0.000001512 -0.000002123 -0.000002212 44 1 -0.000000592 0.000000745 0.000004227 45 1 0.000001091 -0.000001404 -0.000003062 46 1 -0.000000635 0.000000925 -0.000001448 47 1 0.000000615 -0.000000723 -0.000003579 48 1 -0.000001110 0.000001631 -0.000002004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004227 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000040 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= 1.09D-11 DEPred=-3.10D-12 R=-3.52D+00 Trust test=-3.52D+00 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-3.29791602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53369 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 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D101 -3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00001 -0.00001 0.02243 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.155873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632872 2.627165 2 9 0 -3.562651 -1.018332 1.751356 3 9 0 -6.953600 -0.906274 -1.480928 4 8 0 -0.769905 0.275748 -1.203464 5 7 0 -2.138970 1.986192 0.764113 6 7 0 1.556373 -1.068359 0.257615 7 7 0 -1.855408 2.696737 -0.349205 8 7 0 -3.726608 3.486131 0.631582 9 7 0 8.613747 0.927678 -1.745994 10 6 0 -1.497857 -0.216092 -0.101687 11 6 0 -0.873053 -1.582460 0.305144 12 6 0 -1.381988 0.793750 1.068206 13 6 0 -2.971750 -0.418640 -0.466331 14 6 0 -0.802258 -2.536158 -0.888786 15 6 0 0.489354 -1.405852 0.914314 16 6 0 -3.934342 -0.803545 0.467685 17 6 0 -3.417771 -0.208088 -1.772176 18 6 0 2.655964 -0.964131 1.077936 19 6 0 -5.274484 -0.974074 0.158735 20 6 0 -4.752317 -0.368027 -2.134237 21 6 0 -3.261130 2.458861 1.325364 22 6 0 2.411912 -1.233543 2.402326 23 6 0 -5.660328 -0.748629 -1.156099 24 6 0 3.943111 -0.572113 0.491565 25 6 0 -2.836302 3.584670 -0.383268 26 6 0 5.139617 -0.644984 1.221769 27 6 0 3.983000 -0.109363 -0.832979 28 6 0 6.342538 -0.258793 0.652489 29 6 0 5.180535 0.277987 -1.414111 30 6 0 6.367954 0.206230 -0.671350 31 6 0 7.605693 0.603677 -1.263640 32 1 0 -1.531011 -2.008838 1.069240 33 1 0 -0.331502 1.063798 1.198771 34 1 0 -1.765614 0.383485 2.000935 35 1 0 -0.133802 -2.135155 -1.652091 36 1 0 -1.794008 -2.674791 -1.327289 37 1 0 -0.424430 -3.511175 -0.570311 38 1 0 -0.985485 1.225391 -1.277918 39 1 0 -2.686363 0.083362 -2.517766 40 1 0 -5.988712 -1.269698 0.918492 41 1 0 -5.088751 -0.202627 -3.151993 42 1 0 -3.687247 2.035972 2.224057 43 1 0 3.095208 -1.209179 3.239887 44 1 0 -2.900764 4.328115 -1.165675 45 1 0 5.137238 -1.017322 2.241180 46 1 0 3.057559 -0.056080 -1.396298 47 1 0 7.264158 -0.319498 1.222270 48 1 0 5.204207 0.637727 -2.437823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454875 0.000000 3 F 8.771111 4.686017 0.000000 4 O 4.545634 4.266736 6.301765 0.000000 5 N 4.998328 3.468239 6.048738 2.944710 0.000000 6 N 2.562172 5.332745 8.687257 3.058258 4.821035 7 N 5.869776 4.596605 6.344607 2.787339 1.350837 8 N 7.094554 4.644455 5.845460 4.734558 2.188144 9 N 9.345233 12.817296 15.677243 9.421905 11.092431 10 C 3.815773 2.888033 5.669549 1.409160 2.451672 11 C 2.840281 3.105432 6.373409 2.395720 3.814247 12 C 3.593723 2.916440 6.358539 2.409036 1.444788 13 C 4.998376 2.372116 4.137913 2.423563 2.826789 14 C 3.952751 4.110221 6.391100 2.829644 4.997051 15 C 1.749184 4.155666 7.834815 2.983035 4.293788 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233246 3.618393 3.615851 2.751131 3.589284 18 C 2.536737 6.255206 9.944590 4.298682 5.638643 19 C 6.554721 2.338541 2.347876 4.869175 4.354435 20 C 7.394370 4.115342 2.358425 4.140095 4.557671 21 C 5.883982 3.516142 5.730073 4.167391 1.340768 22 C 1.712529 6.013774 10.143943 5.040203 5.810419 23 C 7.505944 3.595314 1.342728 4.996782 4.854526 24 C 3.975737 7.623821 11.078841 5.079815 6.603857 25 C 7.016557 5.125606 6.190766 3.986437 2.087555 26 C 4.702765 8.726358 12.394303 6.453833 7.753088 27 C 4.966845 8.027569 10.984722 4.782852 6.664876 28 C 6.077140 9.994857 13.481765 7.370016 8.774303 29 C 6.285552 9.388500 12.191972 5.954169 7.825458 30 C 6.759513 10.294949 13.392419 7.158003 8.808892 31 C 8.184061 11.681311 14.638996 8.382232 10.048960 32 H 2.797435 2.360921 6.092904 3.311163 4.052528 33 H 3.241563 3.883419 7.410409 2.565921 2.075255 34 H 3.293308 2.292754 6.379815 3.357263 2.058590 35 H 4.400738 4.958604 6.931745 2.533446 5.181144 36 H 4.822412 3.917909 5.456432 3.125668 5.120325 37 H 3.893471 4.631721 7.088356 3.855000 5.911124 38 H 5.145141 4.566463 6.340632 0.976646 2.465612 39 H 6.426964 4.495221 4.501525 2.331783 3.832901 40 H 6.972905 2.577328 2.611571 5.841836 5.044320 41 H 8.347076 5.199730 2.601007 4.762146 5.369173 42 H 5.780768 3.093177 5.749156 4.832926 2.128632 43 H 2.449399 6.824898 11.106592 6.073506 6.613356 44 H 7.958245 6.126309 6.627496 4.578609 3.128740 45 H 4.435313 8.713668 12.651277 6.959306 8.009122 46 H 4.893349 7.393297 10.047552 3.846658 5.986833 47 H 6.780769 10.862233 14.484345 8.413363 9.692520 48 H 7.109455 9.856447 12.292756 6.111030 8.123608 6 7 8 9 10 6 N 0.000000 7 N 5.117072 0.000000 8 N 6.985206 2.255322 0.000000 9 N 7.602970 10.709052 12.825089 0.000000 10 C 3.191203 2.945111 4.383089 10.308079 0.000000 11 C 2.483680 4.439000 5.825801 10.025335 1.556552 12 C 3.571900 2.419616 3.596776 10.385200 1.549792 13 C 4.631428 3.311421 4.125829 11.733450 1.531780 14 C 3.005297 5.365021 6.865224 10.069465 2.546779 15 C 1.297568 4.891383 6.464192 8.861623 2.529188 16 C 5.501109 4.152258 4.297829 12.858929 2.570165 17 C 5.440792 3.592190 4.418223 12.085035 2.544930 18 C 1.375824 5.982572 7.793670 6.859205 4.382386 19 C 6.832223 5.042116 4.744780 14.146647 3.860734 20 C 6.783140 4.579432 4.853490 13.434331 3.840033 21 C 6.065451 2.199277 1.324117 12.360844 3.507275 22 C 2.314955 6.420907 7.943065 7.768024 4.753060 23 C 7.360814 5.196060 4.986810 14.384269 4.326840 24 C 2.448982 6.709329 8.678337 5.391742 5.484782 25 C 6.430941 1.323533 1.353615 11.833016 4.039371 26 C 3.734766 7.909831 9.799203 4.832231 6.781706 27 C 2.828001 6.495786 8.631950 4.832481 5.530458 28 C 4.870185 8.771822 10.743025 3.509818 7.876699 29 C 4.212110 7.515908 9.685775 3.509870 6.824038 30 C 5.063484 8.598260 10.693716 2.592091 7.897712 31 C 6.457879 9.732910 11.845736 1.163535 9.213945 32 H 3.327938 4.925409 5.933539 10.929994 2.141520 33 H 2.999322 2.717538 4.209055 9.418474 2.165571 34 H 4.022761 3.298842 3.917530 11.048383 2.202772 35 H 2.764367 5.292317 7.051402 9.268732 2.819078 36 H 4.039504 5.460195 6.747524 11.021545 2.763151 37 H 3.252137 6.374540 7.830148 10.137766 3.497059 38 H 3.752358 1.945285 4.033720 9.615247 1.929745 39 H 5.199039 3.496122 4.751772 11.357860 2.709180 40 H 7.576648 5.867186 5.274216 15.005325 4.724260 41 H 7.518816 5.168794 5.456905 13.820741 4.711589 42 H 6.403071 3.227062 2.154179 12.973207 3.908237 43 H 3.358837 7.255781 8.682532 7.738180 5.766159 44 H 7.142391 2.102567 2.149672 12.020138 4.873401 45 H 4.093865 8.330752 10.071726 5.636194 7.082054 46 H 2.452285 5.728145 7.917353 5.653432 4.738506 47 H 5.836966 9.733124 11.645972 3.491050 8.862080 48 H 4.845906 7.644606 9.863777 3.491084 7.148720 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060889 0.000000 15 C 1.502808 2.892033 3.854868 2.489382 0.000000 16 C 3.163008 3.070258 1.395393 3.827781 4.486796 17 C 3.560863 3.635362 1.395886 3.611259 4.890551 18 C 3.665174 4.404010 5.861185 4.277682 2.217226 19 C 4.445691 4.370796 2.449857 4.851619 5.829165 20 C 4.740688 4.792127 2.440265 4.674923 6.151899 21 C 4.803753 2.523866 3.402047 5.991554 5.401028 22 C 3.912916 4.503718 6.154435 4.781121 2.437232 23 C 5.074299 5.062673 2.795197 5.183392 6.522050 24 C 4.924530 5.527638 6.982580 5.318024 3.578027 25 C 5.570233 3.465695 4.006462 6.469731 6.135880 26 C 6.153963 6.680185 8.288256 6.583074 4.722117 27 C 5.200633 5.763091 6.971271 5.365738 4.115760 28 C 7.344215 7.806982 9.382604 7.655719 5.970264 29 C 6.562243 7.035242 8.236706 6.632435 5.501278 30 C 7.522309 7.964474 9.362828 7.679838 6.298498 31 C 8.895472 9.287199 10.656601 8.982913 7.708695 32 H 1.094783 2.806548 2.638643 2.154765 2.114112 33 H 2.845089 1.092472 3.455590 4.187981 2.617994 34 H 2.745417 1.088793 2.861044 4.219343 3.076906 35 H 2.163962 4.187657 3.522271 1.090995 2.739825 36 H 2.169373 4.235437 2.686734 1.093193 3.442198 37 H 2.165092 4.704682 4.007920 1.093087 2.733404 38 H 3.225330 2.418228 2.703102 3.786059 3.728870 39 H 3.745915 3.881396 2.131158 3.614596 4.907352 40 H 5.161781 5.049964 3.426966 5.636442 6.479498 41 H 5.623864 5.704641 3.426534 5.379730 7.006986 42 H 4.969404 2.862399 3.711503 6.238375 5.568266 43 H 4.949662 5.364067 7.153250 5.830699 3.498206 44 H 6.419488 4.448443 4.798522 7.183219 6.978369 45 H 6.339654 6.867035 8.569990 6.883398 4.849161 46 H 4.546917 5.148356 6.111371 4.615901 3.708974 47 H 8.285554 8.718882 10.374730 8.627700 6.868258 48 H 7.027530 7.462878 8.476376 6.967832 6.135378 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620448 6.751666 0.000000 19 C 1.385825 2.786133 7.983548 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439785 4.090465 6.840329 4.147247 4.709965 22 C 6.648509 7.243150 1.373373 8.011349 8.523831 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880889 7.709710 1.467739 9.232357 9.085536 25 C 4.602852 4.080709 7.279540 5.198139 4.728723 26 C 9.106619 9.076534 2.508201 10.473387 10.449394 27 C 8.053441 7.460780 2.478558 9.350520 8.835493 28 C 10.292967 10.057097 3.777477 11.649490 11.439999 29 C 9.369731 8.619475 3.758539 10.646546 9.979854 30 C 10.414142 9.856160 4.267155 11.731518 11.230772 31 C 11.753731 11.065005 5.695684 13.054173 12.426688 32 H 2.755105 3.856969 4.315350 3.989154 4.830253 33 H 4.123338 4.468700 3.612762 5.446804 5.718625 34 H 2.909171 4.161243 4.713635 4.189133 5.156046 35 H 4.550905 3.809522 4.075186 5.572594 4.968490 36 H 3.362220 2.986495 5.339824 4.149026 3.837176 37 H 4.552821 4.616812 4.323538 5.521903 5.572778 38 H 3.982395 2.866211 4.858416 5.029625 4.178671 39 H 3.355141 1.084345 6.524321 3.870426 2.149189 40 H 2.154289 3.869942 8.651545 1.083857 3.414797 41 H 3.846535 2.167049 8.857359 3.404489 1.084607 42 H 3.347948 4.591112 7.109891 3.980610 5.090021 43 H 7.567313 8.279001 2.219688 8.921912 9.548424 44 H 5.483620 4.605679 7.994929 5.958341 5.140050 45 H 9.245786 9.484201 2.740928 10.618023 10.833705 46 H 7.274601 6.488011 2.666022 8.525478 7.850862 47 H 11.234327 11.094266 4.655302 12.600680 12.476545 48 H 9.697026 8.688900 4.628180 10.915263 10.011796 21 22 23 24 25 21 C 0.000000 22 C 6.853984 0.000000 23 C 4.711878 8.835077 0.000000 24 C 7.860224 2.536350 9.745358 0.000000 25 C 2.089820 7.649736 5.229711 8.000289 0.000000 26 C 8.956402 3.029933 11.059105 1.403614 9.169591 27 C 7.983209 3.768196 9.669893 1.403619 7.768591 28 C 10.003441 4.411563 12.148239 2.425142 10.004804 29 C 9.139073 4.951282 10.892421 2.426003 8.733068 30 C 10.088631 5.212552 12.075856 2.799652 9.808934 31 C 11.323979 6.617406 13.335202 4.228207 10.894799 32 H 4.797838 4.233774 4.857110 5.688928 5.924602 33 H 3.247299 3.775267 6.101368 4.631270 3.889945 34 H 2.645780 4.497512 5.139780 5.981715 4.132600 35 H 6.304792 4.871536 5.719349 4.864112 6.452118 36 H 5.961828 5.803187 4.322943 6.375267 6.415482 37 H 6.876175 4.697767 5.948902 5.370390 7.496875 38 H 3.671115 5.579683 5.075998 5.536529 3.129237 39 H 4.554448 7.206521 3.375028 7.309969 4.103379 40 H 4.637608 8.530742 2.164087 9.965441 5.932720 41 H 5.520003 9.390058 2.146722 9.746106 5.204131 42 H 1.080769 6.922518 4.803385 8.247788 3.149717 43 H 7.584389 1.081201 9.807967 2.945855 8.443403 44 H 3.135163 8.478632 5.778289 8.578887 1.081215 45 H 9.135379 2.738636 11.322594 2.164556 9.573056 46 H 7.325176 4.028999 8.748650 2.148144 7.001349 47 H 10.886303 5.076643 13.148503 3.409853 10.947127 48 H 9.441400 5.892844 11.027371 3.411068 8.806558 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717231 2.451728 2.451552 1.428556 32 H 6.810333 6.134391 8.076454 7.512753 8.386288 33 H 5.731806 4.911134 6.825721 6.150382 7.008244 34 H 7.024747 6.428105 8.244571 7.740973 8.563145 35 H 6.187781 4.660776 7.125644 5.841411 6.979740 36 H 7.661134 6.340314 8.715500 7.574345 8.680332 37 H 6.510394 5.573756 7.606910 6.818020 7.743758 38 H 6.874853 5.163853 7.721993 6.239866 7.448468 39 H 8.704054 6.881573 9.575418 7.946321 9.241482 40 H 11.149976 10.190636 12.375476 11.514706 12.545643 41 H 11.133058 9.363930 12.047888 10.426383 11.729315 42 H 9.279313 8.531156 10.408283 9.744965 10.622543 43 H 2.927579 4.311149 4.259461 5.312245 5.292638 44 H 9.750863 8.196834 10.477789 9.042823 10.155955 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323115 3.301014 0.000000 34 H 9.926094 2.578043 1.778474 0.000000 35 H 8.218996 3.061664 4.289499 4.727680 0.000000 36 H 9.955239 2.501202 4.743095 4.520058 1.775665 37 H 9.049619 2.483881 4.905983 4.855765 1.774300 38 H 8.613656 4.033235 2.566670 3.473944 3.486924 39 H 10.381232 4.310307 4.507690 4.621310 3.490957 40 H 13.895291 4.521079 6.125993 4.662537 6.452665 41 H 12.859429 5.808505 6.569962 6.159499 5.525929 42 H 11.905714 4.726886 3.641066 2.544243 6.711915 43 H 6.626664 5.172336 4.590742 5.263000 5.934255 44 H 11.147496 6.857700 4.779904 5.184216 7.047450 45 H 4.583085 6.842667 5.943466 7.047649 6.647629 46 H 4.597652 5.563013 4.412963 5.915861 3.817430 47 H 2.673696 8.957248 7.720629 9.090506 8.141768 48 H 2.673388 8.041576 6.637049 8.267140 6.066349 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983411 4.821882 0.000000 39 H 3.133838 4.672217 2.394668 0.000000 40 H 4.961185 6.180776 6.006827 4.954205 0.000000 41 H 4.505161 6.274350 4.731615 2.501101 4.303187 42 H 6.195781 7.016076 4.496710 5.224877 4.234230 43 H 6.849200 5.674914 6.556656 8.261222 9.376041 44 H 7.091666 8.242643 3.647985 4.460050 6.724187 45 H 7.970154 6.712373 7.409558 9.223221 11.207140 46 H 5.513630 4.974353 4.242921 5.854039 9.416270 47 H 9.700414 8.515547 8.757524 10.637812 13.290363 48 H 7.821833 7.237578 6.324793 7.910423 11.839956 41 42 43 44 45 41 H 0.000000 42 H 5.989779 0.000000 43 H 10.432951 7.587135 0.000000 44 H 5.409286 4.166865 9.274820 0.000000 45 H 11.589689 9.337797 2.281252 10.236690 0.000000 46 H 8.334645 7.935746 4.777580 7.401078 4.298872 47 H 13.105045 11.246560 4.716190 11.429271 2.459456 48 H 10.351870 10.136379 6.332086 8.995992 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628040 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1765997872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1223408646 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001195 -0.000001812 -0.000001631 2 9 0.000000798 -0.000001192 0.000000982 3 9 -0.000000679 0.000000871 0.000002706 4 8 -0.000000671 0.000000743 0.000000409 5 7 0.000000356 -0.000000683 0.000002197 6 7 0.000000219 -0.000000158 -0.000001404 7 7 -0.000000096 0.000000141 0.000002573 8 7 0.000000251 -0.000000353 0.000003910 9 7 -0.000000810 0.000001232 -0.000003408 10 6 0.000000137 -0.000000100 0.000000765 11 6 0.000000150 -0.000000015 -0.000000542 12 6 0.000000532 -0.000000648 0.000001152 13 6 -0.000000126 0.000000362 0.000000952 14 6 -0.000000345 0.000000416 -0.000001330 15 6 0.000000403 -0.000000591 -0.000000873 16 6 0.000000146 -0.000000446 0.000001614 17 6 -0.000000895 0.000001112 0.000001428 18 6 0.000000332 -0.000000773 -0.000001912 19 6 0.000000127 -0.000000168 0.000001880 20 6 -0.000001054 0.000001294 0.000002067 21 6 0.000000740 -0.000000853 0.000003210 22 6 0.000001238 -0.000001534 -0.000001788 23 6 -0.000000443 0.000000776 0.000002025 24 6 0.000000365 -0.000000306 -0.000002173 25 6 -0.000000380 0.000000135 0.000004037 26 6 0.000000725 -0.000000753 -0.000002827 27 6 -0.000000374 0.000000672 -0.000002058 28 6 0.000000259 -0.000000407 -0.000003099 29 6 -0.000000546 0.000000954 -0.000002112 30 6 -0.000000282 0.000000532 -0.000002922 31 6 -0.000000786 0.000000862 -0.000003028 32 1 0.000000551 -0.000000739 -0.000000578 33 1 0.000000527 -0.000000764 0.000000902 34 1 0.000000884 -0.000001397 0.000001074 35 1 -0.000000737 0.000001083 -0.000001300 36 1 -0.000000587 0.000000837 -0.000000898 37 1 -0.000000233 0.000000370 -0.000002076 38 1 -0.000000593 0.000000857 0.000001320 39 1 -0.000001110 0.000001611 0.000001374 40 1 0.000000452 -0.000000684 0.000002008 41 1 -0.000001464 0.000001997 0.000002279 42 1 0.000000970 -0.000001477 0.000003121 43 1 0.000001594 -0.000002081 -0.000002221 44 1 -0.000000551 0.000000678 0.000004221 45 1 0.000001036 -0.000001463 -0.000003010 46 1 -0.000000637 0.000000949 -0.000001433 47 1 0.000000571 -0.000000748 -0.000003590 48 1 -0.000001156 0.000001663 -0.000001994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004221 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000053 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= -1.23D-11 DEPred=-2.16D-11 R= 5.70D-01 Trust test= 5.70D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-5.14867414D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 -0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 0.00000 0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A85 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00001 -0.00001 3.12621 D5 -2.85312 0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 -0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 0.00000 0.00000 0.00001 0.00001 3.00617 D9 0.01313 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01164 0.00000 0.00000 0.00001 0.00001 -1.01163 D11 1.06832 0.00000 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0.00000 0.00000 0.00784 D104 -3.12118 -0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.113597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632943 2.627155 2 9 0 -3.562639 -1.018297 1.751375 3 9 0 -6.953623 -0.906244 -1.480872 4 8 0 -0.769911 0.275694 -1.203502 5 7 0 -2.138925 1.986191 0.764065 6 7 0 1.556360 -1.068373 0.257616 7 7 0 -1.855370 2.696708 -0.349273 8 7 0 -3.726526 3.486169 0.631545 9 7 0 8.613710 0.927803 -1.745944 10 6 0 -1.497853 -0.216118 -0.101707 11 6 0 -0.873063 -1.582486 0.305142 12 6 0 -1.381958 0.793742 1.068168 13 6 0 -2.971754 -0.418653 -0.466330 14 6 0 -0.802277 -2.536201 -0.888775 15 6 0 0.489345 -1.405885 0.914311 16 6 0 -3.934341 -0.803526 0.467705 17 6 0 -3.417786 -0.208118 -1.772174 18 6 0 2.655954 -0.964160 1.077936 19 6 0 -5.274489 -0.974040 0.158772 20 6 0 -4.752339 -0.368044 -2.134217 21 6 0 -3.261057 2.458900 1.325335 22 6 0 2.411908 -1.233603 2.402321 23 6 0 -5.660345 -0.748613 -1.156061 24 6 0 3.943096 -0.572115 0.491572 25 6 0 -2.836242 3.584666 -0.383328 26 6 0 5.139611 -0.645044 1.221756 27 6 0 3.982970 -0.109277 -0.832942 28 6 0 6.342526 -0.258821 0.652487 29 6 0 5.180501 0.278105 -1.414062 30 6 0 6.367928 0.206291 -0.671321 31 6 0 7.605661 0.603773 -1.263599 32 1 0 -1.531025 -2.008848 1.069243 33 1 0 -0.331466 1.063776 1.198720 34 1 0 -1.765582 0.383496 2.000906 35 1 0 -0.133811 -2.135219 -1.652081 36 1 0 -1.794027 -2.674825 -1.327281 37 1 0 -0.424466 -3.511220 -0.570284 38 1 0 -0.985478 1.225339 -1.277968 39 1 0 -2.686382 0.083307 -2.517776 40 1 0 -5.988714 -1.269640 0.918543 41 1 0 -5.088783 -0.202657 -3.151972 42 1 0 -3.687165 2.036041 2.224047 43 1 0 3.095208 -1.209249 3.239879 44 1 0 -2.900703 4.328097 -1.165748 45 1 0 5.137241 -1.017454 2.241140 46 1 0 3.057523 -0.055950 -1.396246 47 1 0 7.264154 -0.319571 1.222252 48 1 0 5.204162 0.637914 -2.437750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454871 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545666 4.266737 6.301763 0.000000 5 N 4.998365 3.468240 6.048739 2.944710 0.000000 6 N 2.562171 5.332727 8.687258 3.058254 4.820994 7 N 5.869819 4.596602 6.344601 2.787335 1.350837 8 N 7.094588 4.644469 5.845491 4.734567 2.188144 9 N 9.345230 12.817255 15.677240 9.421880 11.092317 10 C 3.815794 2.888035 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373411 2.395722 3.814246 12 C 3.593758 2.916440 6.358538 2.409037 1.444788 13 C 4.998385 2.372116 4.137913 2.423562 2.826791 14 C 3.952733 4.110234 6.391119 2.829639 4.997053 15 C 1.749183 4.155656 7.834815 2.983047 4.293781 16 C 5.235003 1.353550 3.594936 3.737816 3.330746 17 C 6.233256 3.618393 3.615851 2.751129 3.589287 18 C 2.536736 6.255186 9.944587 4.298691 5.638612 19 C 6.554716 2.338541 2.347876 4.869174 4.354435 20 C 7.394375 4.115342 2.358425 4.140093 4.557674 21 C 5.884012 3.516157 5.730099 4.167399 1.340768 22 C 1.712529 6.013759 10.143940 5.040229 5.810424 23 C 7.505943 3.595314 1.342728 4.996779 4.854527 24 C 3.975737 7.623795 11.078839 5.079812 6.603799 25 C 7.016597 5.125610 6.190776 3.986441 2.087555 26 C 4.702764 8.726337 12.394302 6.453842 7.753061 27 C 4.966843 8.027530 10.984719 4.782823 6.664759 28 C 6.077139 9.994831 13.481764 7.370017 8.774254 29 C 6.285550 9.388459 12.191970 5.954136 7.825330 30 C 6.759510 10.294913 13.392417 7.157987 8.808798 31 C 8.184058 11.681272 14.638994 8.382211 10.048854 32 H 2.797430 2.360921 6.092897 3.311163 4.052531 33 H 3.241609 3.883418 7.410409 2.565926 2.075255 34 H 3.293336 2.292750 6.379810 3.357263 2.058590 35 H 4.400719 4.958618 6.931777 2.533446 5.181145 36 H 4.822398 3.917933 5.456455 3.125652 5.120327 37 H 3.893438 4.631728 7.088368 3.854999 5.911124 38 H 5.145179 4.566463 6.340629 0.976647 2.465611 39 H 6.426978 4.495221 4.501526 2.331778 3.832904 40 H 6.972896 2.577328 2.611570 5.841835 5.044320 41 H 8.347082 5.199730 2.601008 4.762143 5.369177 42 H 5.780792 3.093202 5.749192 4.832937 2.128633 43 H 2.449401 6.824883 11.106588 6.073535 6.613368 44 H 7.958286 6.126312 6.627503 4.578610 3.128740 45 H 4.435312 8.713655 12.651275 6.959327 8.009134 46 H 4.893346 7.393252 10.047547 3.846607 5.986681 47 H 6.780768 10.862211 14.484345 8.413371 9.692490 48 H 7.109452 9.856399 12.292753 6.110983 8.123447 6 7 8 9 10 6 N 0.000000 7 N 5.117035 0.000000 8 N 6.985167 2.255322 0.000000 9 N 7.602970 10.708938 12.824941 0.000000 10 C 3.191186 2.945108 4.383101 10.308045 0.000000 11 C 2.483681 4.438996 5.825810 10.025337 1.556551 12 C 3.571859 2.419616 3.596777 10.385114 1.549792 13 C 4.631420 3.311417 4.125851 11.733428 1.531781 14 C 3.005312 5.365017 6.865242 10.069503 2.546780 15 C 1.297569 4.891380 6.464188 8.861623 2.529189 16 C 5.501098 4.152254 4.297850 12.858901 2.570166 17 C 5.440792 3.592187 4.418251 12.085029 2.544930 18 C 1.375824 5.982551 7.793634 6.859204 4.382378 19 C 6.832216 5.042110 4.744805 14.146626 3.860735 20 C 6.783142 4.579427 4.853523 13.434331 3.840034 21 C 6.065409 2.199277 1.324118 12.360709 3.507286 22 C 2.314956 6.420925 7.943064 7.768019 4.753069 23 C 7.360812 5.196054 4.986840 14.384262 4.326840 24 C 2.448983 6.709280 8.678270 5.391740 5.484765 25 C 6.430905 1.323533 1.353614 11.832881 4.039376 26 C 3.734763 7.909816 9.799166 4.832231 6.781700 27 C 2.828006 6.495668 8.631818 4.832480 5.530420 28 C 4.870183 8.771783 10.742960 3.509818 7.876686 29 C 4.212115 7.515777 9.685624 3.509869 6.823998 30 C 5.063485 8.598170 10.693599 2.592090 7.897683 31 C 6.457880 9.732805 11.845600 1.163535 9.213913 32 H 3.327940 4.925408 5.933550 10.929998 2.141519 33 H 2.999270 2.717542 4.209051 9.418371 2.165571 34 H 4.022721 3.298841 3.917529 11.048297 2.202770 35 H 2.764377 5.292314 7.051422 9.268767 2.819082 36 H 4.039515 5.460186 6.747548 11.021579 2.763149 37 H 3.252168 6.374536 7.830163 10.137836 3.497059 38 H 3.752342 1.945280 4.033725 9.615193 1.929745 39 H 5.199041 3.496119 4.751798 11.357860 2.709178 40 H 7.576640 5.867180 5.274238 15.005300 4.724261 41 H 7.518821 5.168790 5.456939 13.820751 4.711589 42 H 6.403029 3.227062 2.154179 12.973070 3.908252 43 H 3.358837 7.255807 8.682535 7.738171 5.766170 44 H 7.142357 2.102566 2.149672 12.019998 4.873404 45 H 4.093858 8.330777 10.071732 5.636195 7.082059 46 H 2.452295 5.727983 7.917187 5.653431 4.738453 47 H 5.836963 9.733106 11.645928 3.491050 8.862073 48 H 4.845913 7.644433 9.863585 3.491082 7.148669 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905659 3.060899 0.000000 15 C 1.502808 2.892024 3.854868 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827797 4.486791 17 C 3.560863 3.635363 1.395886 3.611268 4.890555 18 C 3.665174 4.403980 5.861179 4.277689 2.217225 19 C 4.445693 4.370795 2.449857 4.851637 5.829161 20 C 4.740689 4.792127 2.440265 4.674936 6.151902 21 C 4.803760 2.523867 3.402068 5.991571 5.401021 22 C 3.912916 4.503721 6.154439 4.781115 2.437232 23 C 5.074300 5.062672 2.795197 5.183410 6.522050 24 C 4.924530 5.527588 6.982570 5.318041 3.578027 25 C 5.570236 3.465695 4.006472 6.469738 6.135878 26 C 6.153960 6.680161 8.288252 6.583073 4.722115 27 C 5.200639 5.762996 6.971248 5.365787 4.115763 28 C 7.344213 7.806941 9.382596 7.655727 5.970262 29 C 6.562249 7.035142 8.236682 6.632487 5.501281 30 C 7.522311 7.964399 9.362811 7.679869 6.298498 31 C 8.895474 9.287116 10.656580 8.982948 7.708695 32 H 1.094783 2.806551 2.638637 2.154765 2.114111 33 H 2.845085 1.092472 3.455590 4.187975 2.617984 34 H 2.745413 1.088793 2.861040 4.219342 3.076893 35 H 2.163962 4.187653 3.522290 1.090995 2.739821 36 H 2.169374 4.235438 2.686744 1.093193 3.442199 37 H 2.165093 4.704680 4.007924 1.093087 2.733407 38 H 3.225331 2.418228 2.703101 3.786055 3.728878 39 H 3.745912 3.881396 2.131157 3.614598 4.907358 40 H 5.161784 5.049963 3.426966 5.636461 6.479493 41 H 5.623865 5.704642 3.426534 5.379741 7.006991 42 H 4.969416 2.862401 3.711531 6.238400 5.568258 43 H 4.949662 5.364076 7.153254 5.830692 3.498206 44 H 6.419489 4.448442 4.798528 7.183224 6.978369 45 H 6.339646 6.867041 8.569992 6.883374 4.849154 46 H 4.546926 5.148233 6.111339 4.615975 3.708980 47 H 8.285550 8.718857 10.374726 8.627699 6.868256 48 H 7.027539 7.462755 8.476345 6.967901 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620436 6.751670 0.000000 19 C 1.385825 2.786133 7.983538 0.000000 20 C 2.762022 1.392007 8.096671 2.428512 0.000000 21 C 3.439806 4.090490 6.840290 4.147271 4.709992 22 C 6.648502 7.243160 1.373373 8.011341 8.523837 23 C 2.370384 2.387634 8.613827 1.388700 1.387839 24 C 7.880872 7.709711 1.467739 9.232345 9.085539 25 C 4.602859 4.080723 7.279514 5.198146 4.728737 26 C 9.106608 9.076539 2.508201 10.473378 10.449400 27 C 8.053415 7.460772 2.478558 9.350501 8.835491 28 C 10.292952 10.057100 3.777476 11.649478 11.440004 29 C 9.369703 8.619467 3.758539 10.646525 9.979852 30 C 10.414118 9.856156 4.267154 11.731501 11.230773 31 C 11.753705 11.065000 5.695683 13.054153 12.426688 32 H 2.755100 3.856961 4.315350 3.989149 4.830244 33 H 4.123337 4.468702 3.612726 5.446803 5.718627 34 H 2.909165 4.161240 4.713600 4.189128 5.156042 35 H 4.550927 3.809546 4.075188 5.572621 4.968518 36 H 3.362244 2.986498 5.339829 4.149053 3.837187 37 H 4.552830 4.616816 4.323555 5.521914 5.572785 38 H 3.982394 2.866211 4.858416 5.029623 4.178669 39 H 3.355141 1.084345 6.524329 3.870426 2.149190 40 H 2.154289 3.869942 8.651531 1.083857 3.414797 41 H 3.846536 2.167049 8.857367 3.404489 1.084607 42 H 3.347980 4.591143 7.109847 3.980646 5.090057 43 H 7.567306 8.279011 2.219687 8.921904 9.548430 44 H 5.483624 4.605690 7.994907 5.958345 5.140061 45 H 9.245780 9.484209 2.740926 10.618017 10.833711 46 H 7.274568 6.487997 2.666023 8.525456 7.850857 47 H 11.234316 11.094271 4.655301 12.600670 12.476552 48 H 9.696992 8.688887 4.628180 10.915239 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853978 0.000000 23 C 4.711905 8.835075 0.000000 24 C 7.860155 2.536349 9.745354 0.000000 25 C 2.089819 7.649747 5.229721 8.000232 0.000000 26 C 8.956362 3.029933 11.059104 1.403614 9.169568 27 C 7.983084 3.768192 9.669885 1.403619 7.768464 28 C 10.003377 4.411562 12.148237 2.425141 10.004754 29 C 9.138932 4.951278 10.892413 2.426002 8.732922 30 C 10.088520 5.212548 12.075850 2.799651 9.808828 31 C 11.323853 6.617401 13.335195 4.228205 10.894676 32 H 4.797850 4.233772 4.857103 5.688929 5.924606 33 H 3.247293 3.775275 6.101368 4.631207 3.889945 34 H 2.645779 4.497507 5.139775 5.981663 4.132599 35 H 6.304808 4.871526 5.719379 4.864125 6.452128 36 H 5.961852 5.803183 4.322965 6.375280 6.415489 37 H 6.876188 4.697759 5.948913 5.370427 7.496881 38 H 3.671120 5.579709 5.075995 5.536511 3.129239 39 H 4.554469 7.206536 3.375028 7.309975 4.103394 40 H 4.637629 8.530729 2.164087 9.965425 5.932725 41 H 5.520031 9.390068 2.146721 9.746115 5.204147 42 H 1.080769 6.922502 4.803422 8.247716 3.149716 43 H 7.584386 1.081201 9.807964 2.945852 8.443421 44 H 3.135163 8.478647 5.778296 8.578833 1.081215 45 H 9.135379 2.738639 11.322593 2.164555 9.573076 46 H 7.325021 4.028994 8.748639 2.148145 7.001182 47 H 10.886258 5.076643 13.148502 3.409853 10.947098 48 H 9.441225 5.892838 11.027361 3.411068 8.806367 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134397 8.076453 7.512759 8.386290 33 H 5.731778 4.911014 6.825672 6.150259 7.008153 34 H 7.024718 6.428015 8.244527 7.740878 8.563071 35 H 6.187773 4.660828 7.125647 5.841464 6.979768 36 H 7.661131 6.340355 8.715506 7.574389 8.680358 37 H 6.510401 5.573841 7.606934 6.818109 7.743818 38 H 6.874857 5.163789 7.721983 6.239797 7.448426 39 H 8.704065 6.881570 9.575427 7.946318 9.241485 40 H 11.149962 10.190614 12.375460 11.514683 12.545622 41 H 11.133069 9.363937 12.047899 10.426392 11.729326 42 H 9.279265 8.531034 10.408213 9.744828 10.622430 43 H 2.927581 4.311141 4.259458 5.312235 5.292630 44 H 9.750844 8.196707 10.477742 9.042674 10.155849 45 H 1.085283 3.406921 2.133554 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323017 3.301018 0.000000 34 H 9.926013 2.578046 1.778475 0.000000 35 H 8.219028 3.061664 4.289487 4.727676 0.000000 36 H 9.955270 2.501205 4.743090 4.520063 1.775665 37 H 9.049685 2.483878 4.905977 4.855762 1.774301 38 H 8.613607 4.033235 2.566675 3.473943 3.486925 39 H 10.381233 4.310298 4.507692 4.621306 3.490975 40 H 13.895267 4.521076 6.125992 4.662532 6.452691 41 H 12.859440 5.808496 6.569964 6.159496 5.525958 42 H 11.905586 4.726905 3.641059 2.544244 6.711937 43 H 6.626655 5.172335 4.590758 5.263000 5.934244 44 H 11.147370 6.857702 4.779904 5.184215 7.047459 45 H 4.583086 6.842659 5.943477 7.047648 6.647598 46 H 4.597651 5.563023 4.412808 5.915750 3.817515 47 H 2.673696 8.957245 7.720599 9.090475 8.141759 48 H 2.673387 8.041586 6.636900 8.267027 6.066423 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983398 4.821881 0.000000 39 H 3.133827 4.672217 2.394667 0.000000 40 H 4.961216 6.180788 6.006825 4.954205 0.000000 41 H 4.505167 6.274356 4.731614 2.501102 4.303187 42 H 6.195818 7.016095 4.496717 5.224903 4.234264 43 H 6.849195 5.674902 6.556687 8.261239 9.376026 44 H 7.091668 8.242647 3.647985 4.460062 6.724191 45 H 7.970131 6.712344 7.409584 9.223233 11.207129 46 H 5.513692 4.974470 4.242822 5.854029 9.416245 47 H 9.700411 8.515555 8.757526 10.637823 13.290349 48 H 7.821894 7.237692 6.324697 7.910415 11.839929 41 42 43 44 45 41 H 0.000000 42 H 5.989814 0.000000 43 H 10.432961 7.587120 0.000000 44 H 5.409299 4.166864 9.274842 0.000000 45 H 11.589699 9.337787 2.281264 10.236716 0.000000 46 H 8.334650 7.935600 4.777570 7.400909 4.298872 47 H 13.105058 11.246505 4.716191 11.429247 2.459457 48 H 10.351878 10.136212 6.332075 8.995792 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865691 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1773509904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230921481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2266 83. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001311 -0.000001646 -0.000001187 2 9 0.000000893 -0.000001228 0.000001135 3 9 -0.000000634 0.000000902 0.000002676 4 8 -0.000000450 0.000000765 0.000000708 5 7 0.000000318 -0.000000365 0.000002475 6 7 0.000000016 -0.000000196 -0.000001407 7 7 -0.000000284 0.000000307 0.000002749 8 7 0.000000245 -0.000000588 0.000004278 9 7 -0.000000842 0.000001206 -0.000003373 10 6 -0.000000169 0.000000174 0.000000437 11 6 0.000000224 -0.000000459 -0.000000696 12 6 0.000000502 -0.000000843 0.000001272 13 6 -0.000000236 0.000000167 0.000001309 14 6 -0.000000409 0.000000727 -0.000001194 15 6 0.000000509 -0.000000618 -0.000001369 16 6 0.000000281 -0.000000278 0.000001045 17 6 -0.000000772 0.000001120 0.000001507 18 6 0.000000741 -0.000000604 -0.000001814 19 6 0.000000018 -0.000000185 0.000001795 20 6 -0.000000914 0.000001375 0.000001979 21 6 0.000000432 -0.000001008 0.000003146 22 6 0.000001036 -0.000001612 -0.000001983 23 6 -0.000000610 0.000000586 0.000002354 24 6 0.000000157 -0.000000273 -0.000002217 25 6 0.000000052 0.000000231 0.000003325 26 6 0.000000435 -0.000000769 -0.000002770 27 6 -0.000000391 0.000000467 -0.000001748 28 6 0.000000377 -0.000000338 -0.000003112 29 6 -0.000000756 0.000000991 -0.000002327 30 6 -0.000000344 0.000000466 -0.000002715 31 6 -0.000000362 0.000000942 -0.000003248 32 1 0.000000513 -0.000000729 -0.000000568 33 1 0.000000581 -0.000000849 0.000000862 34 1 0.000001002 -0.000001294 0.000001123 35 1 -0.000000754 0.000001052 -0.000001314 36 1 -0.000000578 0.000000839 -0.000000883 37 1 -0.000000207 0.000000341 -0.000002088 38 1 -0.000000609 0.000000784 0.000001282 39 1 -0.000001225 0.000001608 0.000001311 40 1 0.000000466 -0.000000682 0.000001988 41 1 -0.000001458 0.000002008 0.000002273 42 1 0.000001088 -0.000001551 0.000003053 43 1 0.000001493 -0.000002141 -0.000002208 44 1 -0.000000627 0.000000782 0.000004226 45 1 0.000001107 -0.000001407 -0.000003085 46 1 -0.000000654 0.000000927 -0.000001452 47 1 0.000000607 -0.000000733 -0.000003572 48 1 -0.000001119 0.000001627 -0.000001980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004278 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000057 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 2.14D-11 DEPred=-3.11D-11 R=-6.86D-01 Trust test=-6.86D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-5.74726793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48761 0.51239 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 0.00000 -0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 -0.00000 0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 0.00000 2.62264 R37 2.04961 0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 -0.00000 0.00000 -0.00000 2.04982 R47 2.65198 0.00000 -0.00000 0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 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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 0.000033 0.000004 NO Predicted change in Energy=-2.554544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632904 2.627161 2 9 0 -3.562646 -1.018315 1.751366 3 9 0 -6.953611 -0.906260 -1.480902 4 8 0 -0.769908 0.275723 -1.203481 5 7 0 -2.138950 1.986192 0.764090 6 7 0 1.556367 -1.068365 0.257616 7 7 0 -1.855391 2.696723 -0.349238 8 7 0 -3.726570 3.486149 0.631563 9 7 0 8.613730 0.927736 -1.745971 10 6 0 -1.497855 -0.216104 -0.101696 11 6 0 -0.873058 -1.582472 0.305144 12 6 0 -1.381974 0.793746 1.068188 13 6 0 -2.971751 -0.418646 -0.466331 14 6 0 -0.802267 -2.536178 -0.888780 15 6 0 0.489350 -1.405867 0.914313 16 6 0 -3.934342 -0.803536 0.467695 17 6 0 -3.417778 -0.208103 -1.772175 18 6 0 2.655960 -0.964144 1.077936 19 6 0 -5.274487 -0.974058 0.158752 20 6 0 -4.752327 -0.368035 -2.134228 21 6 0 -3.261097 2.458879 1.325349 22 6 0 2.411910 -1.233571 2.402324 23 6 0 -5.660336 -0.748622 -1.156081 24 6 0 3.943105 -0.572113 0.491569 25 6 0 -2.836275 3.584668 -0.383297 26 6 0 5.139615 -0.645015 1.221762 27 6 0 3.982985 -0.109319 -0.832961 28 6 0 6.342533 -0.258809 0.652487 29 6 0 5.180519 0.278046 -1.414087 30 6 0 6.367942 0.206259 -0.671336 31 6 0 7.605678 0.603722 -1.263621 32 1 0 -1.531017 -2.008842 1.069242 33 1 0 -0.331485 1.063788 1.198747 34 1 0 -1.765600 0.383491 2.000921 35 1 0 -0.133806 -2.135185 -1.652085 36 1 0 -1.794017 -2.674807 -1.327284 37 1 0 -0.424447 -3.511196 -0.570298 38 1 0 -0.985481 1.225366 -1.277942 39 1 0 -2.686371 0.083336 -2.517770 40 1 0 -5.988713 -1.269671 0.918516 41 1 0 -5.088765 -0.202642 -3.151983 42 1 0 -3.687210 2.036004 2.224051 43 1 0 3.095208 -1.209211 3.239883 44 1 0 -2.900736 4.328107 -1.165710 45 1 0 5.137241 -1.017389 2.241159 46 1 0 3.057541 -0.056014 -1.396272 47 1 0 7.264157 -0.319538 1.222260 48 1 0 5.204185 0.637820 -2.437787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545649 4.266736 6.301764 0.000000 5 N 4.998346 3.468239 6.048738 2.944710 0.000000 6 N 2.562172 5.332737 8.687257 3.058256 4.821016 7 N 5.869797 4.596603 6.344604 2.787337 1.350837 8 N 7.094570 4.644461 5.845473 4.734562 2.188144 9 N 9.345232 12.817277 15.677241 9.421893 11.092378 10 C 3.815783 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395721 3.814247 12 C 3.593740 2.916440 6.358539 2.409037 1.444788 13 C 4.998381 2.372116 4.137913 2.423563 2.826790 14 C 3.952742 4.110227 6.391109 2.829642 4.997052 15 C 1.749184 4.155662 7.834815 2.983040 4.293785 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233251 3.618393 3.615851 2.751130 3.589286 18 C 2.536736 6.255197 9.944589 4.298686 5.638629 19 C 6.554719 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557672 21 C 5.883997 3.516149 5.730084 4.167395 1.340768 22 C 1.712529 6.013768 10.143942 5.040215 5.810422 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623809 11.078840 5.079814 6.603830 25 C 7.016576 5.125607 6.190770 3.986439 2.087555 26 C 4.702765 8.726349 12.394303 6.453837 7.753077 27 C 4.966844 8.027550 10.984720 4.782838 6.664820 28 C 6.077139 9.994846 13.481765 7.370017 8.774282 29 C 6.285551 9.388481 12.191971 5.954153 7.825397 30 C 6.759512 10.294932 13.392418 7.157995 8.808848 31 C 8.184059 11.681293 14.638994 8.382222 10.048911 32 H 2.797433 2.360922 6.092901 3.311163 4.052530 33 H 3.241585 3.883418 7.410409 2.565924 2.075255 34 H 3.293322 2.292752 6.379813 3.357263 2.058590 35 H 4.400729 4.958611 6.931760 2.533446 5.181144 36 H 4.822405 3.917920 5.456443 3.125661 5.120326 37 H 3.893455 4.631724 7.088362 3.855000 5.911124 38 H 5.145159 4.566463 6.340630 0.976646 2.465611 39 H 6.426971 4.495221 4.501525 2.331780 3.832902 40 H 6.972902 2.577328 2.611570 5.841835 5.044320 41 H 8.347079 5.199730 2.601008 4.762145 5.369175 42 H 5.780780 3.093188 5.749172 4.832931 2.128633 43 H 2.449400 6.824892 11.106591 6.073520 6.613362 44 H 7.958265 6.126310 6.627499 4.578610 3.128740 45 H 4.435313 8.713663 12.651276 6.959317 8.009131 46 H 4.893347 7.393275 10.047549 3.846633 5.986759 47 H 6.780769 10.862224 14.484345 8.413368 9.692509 48 H 7.109453 9.856424 12.292754 6.111007 8.123530 6 7 8 9 10 6 N 0.000000 7 N 5.117055 0.000000 8 N 6.985188 2.255322 0.000000 9 N 7.602970 10.708999 12.825021 0.000000 10 C 3.191195 2.945110 4.383095 10.308063 0.000000 11 C 2.483680 4.438999 5.825805 10.025336 1.556552 12 C 3.571881 2.419616 3.596777 10.385160 1.549792 13 C 4.631424 3.311420 4.125839 11.733439 1.531781 14 C 3.005304 5.365019 6.865232 10.069482 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501104 4.152256 4.297838 12.858916 2.570165 17 C 5.440792 3.592189 4.418235 12.085032 2.544930 18 C 1.375824 5.982563 7.793654 6.859205 4.382382 19 C 6.832220 5.042113 4.744791 14.146637 3.860735 20 C 6.783141 4.579430 4.853505 13.434331 3.840033 21 C 6.065432 2.199277 1.324117 12.360782 3.507280 22 C 2.314956 6.420916 7.943066 7.768022 4.753064 23 C 7.360813 5.196057 4.986823 14.384266 4.326840 24 C 2.448983 6.709306 8.678306 5.391741 5.484774 25 C 6.430924 1.323533 1.353615 11.832953 4.039373 26 C 3.734765 7.909826 9.799188 4.832231 6.781704 27 C 2.828004 6.495729 8.631887 4.832480 5.530440 28 C 4.870184 8.771805 10.742997 3.509818 7.876693 29 C 4.212113 7.515845 9.685703 3.509869 6.824019 30 C 5.063484 8.598218 10.693662 2.592090 7.897698 31 C 6.457880 9.732861 11.845673 1.163535 9.213930 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999298 2.717540 4.209053 9.418426 2.165571 34 H 4.022743 3.298842 3.917529 11.048343 2.202771 35 H 2.764372 5.292316 7.051411 9.268748 2.819080 36 H 4.039509 5.460191 6.747535 11.021561 2.763150 37 H 3.252151 6.374538 7.830155 10.137799 3.497059 38 H 3.752350 1.945283 4.033722 9.615222 1.929745 39 H 5.199039 3.496120 4.751784 11.357859 2.709179 40 H 7.576644 5.867183 5.274225 15.005313 4.724261 41 H 7.518818 5.168792 5.456920 13.820745 4.711589 42 H 6.403052 3.227062 2.154179 12.973144 3.908244 43 H 3.358837 7.255794 8.682534 7.738175 5.766164 44 H 7.142375 2.102567 2.149672 12.020073 4.873403 45 H 4.093861 8.330767 10.071733 5.636195 7.082057 46 H 2.452290 5.728066 7.917272 5.653431 4.738480 47 H 5.836964 9.733118 11.645955 3.491050 8.862078 48 H 4.845910 7.644523 9.863685 3.491083 7.148695 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060893 0.000000 15 C 1.502808 2.892029 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827789 4.486794 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403996 5.861182 4.277685 2.217225 19 C 4.445692 4.370796 2.449857 4.851628 5.829163 20 C 4.740688 4.792127 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402057 5.991561 5.401024 22 C 3.912916 4.503720 6.154437 4.781118 2.437232 23 C 5.074300 5.062672 2.795197 5.183400 6.522050 24 C 4.924530 5.527615 6.982575 5.318032 3.578027 25 C 5.570235 3.465695 4.006467 6.469734 6.135879 26 C 6.153961 6.680175 8.288254 6.583072 4.722116 27 C 5.200636 5.763045 6.971260 5.365762 4.115761 28 C 7.344214 7.806964 9.382601 7.655722 5.970263 29 C 6.562246 7.035194 8.236694 6.632460 5.501279 30 C 7.522310 7.964439 9.362820 7.679853 6.298498 31 C 8.895473 9.287160 10.656591 8.982930 7.708695 32 H 1.094783 2.806549 2.638641 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187978 2.617990 34 H 2.745415 1.088793 2.861042 4.219342 3.076900 35 H 2.163962 4.187655 3.522280 1.090995 2.739823 36 H 2.169374 4.235437 2.686738 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733405 38 H 3.225330 2.418228 2.703101 3.786057 3.728873 39 H 3.745913 3.881396 2.131158 3.614597 4.907354 40 H 5.161783 5.049964 3.426966 5.636451 6.479496 41 H 5.623865 5.704642 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711515 6.238386 5.568262 43 H 4.949662 5.364072 7.153252 5.830696 3.498206 44 H 6.419489 4.448443 4.798524 7.183221 6.978369 45 H 6.339650 6.867040 8.569991 6.883385 4.849157 46 H 4.546922 5.148296 6.111355 4.615938 3.708977 47 H 8.285552 8.718872 10.374728 8.627699 6.868257 48 H 7.027534 7.462819 8.476361 6.967865 6.135381 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620443 6.751668 0.000000 19 C 1.385825 2.786133 7.983544 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439794 4.090476 6.840311 4.147257 4.709977 22 C 6.648506 7.243155 1.373373 8.011346 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880881 7.709710 1.467739 9.232351 9.085537 25 C 4.602855 4.080715 7.279528 5.198142 4.728729 26 C 9.106615 9.076537 2.508201 10.473383 10.449397 27 C 8.053429 7.460776 2.478558 9.350511 8.835492 28 C 10.292960 10.057098 3.777476 11.649485 11.440001 29 C 9.369718 8.619471 3.758539 10.646536 9.979852 30 C 10.414131 9.856158 4.267155 11.731510 11.230772 31 C 11.753718 11.065002 5.695684 13.054164 12.426688 32 H 2.755103 3.856966 4.315350 3.989152 4.830249 33 H 4.123338 4.468701 3.612746 5.446804 5.718626 34 H 2.909168 4.161242 4.713619 4.189130 5.156044 35 H 4.550915 3.809533 4.075187 5.572607 4.968503 36 H 3.362231 2.986496 5.339826 4.149039 3.837181 37 H 4.552825 4.616814 4.323546 5.521908 5.572781 38 H 3.982395 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651539 1.083857 3.414797 41 H 3.846536 2.167049 8.857362 3.404489 1.084607 42 H 3.347962 4.591126 7.109871 3.980626 5.090037 43 H 7.567310 8.279006 2.219687 8.921909 9.548427 44 H 5.483622 4.605684 7.994919 5.958342 5.140055 45 H 9.245784 9.484205 2.740927 10.618021 10.833708 46 H 7.274585 6.488004 2.666022 8.525467 7.850859 47 H 11.234323 11.094269 4.655302 12.600676 12.476548 48 H 9.697010 8.688893 4.628180 10.915252 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711890 8.835077 0.000000 24 C 7.860192 2.536349 9.745356 0.000000 25 C 2.089819 7.649742 5.229715 8.000263 0.000000 26 C 8.956386 3.029933 11.059105 1.403614 9.169583 27 C 7.983149 3.768194 9.669889 1.403619 7.768530 28 C 10.003413 4.411562 12.148238 2.425141 10.004783 29 C 9.139006 4.951280 10.892417 2.426003 8.732998 30 C 10.088580 5.212550 12.075853 2.799651 9.808885 31 C 11.323921 6.617403 13.335199 4.228206 10.894742 32 H 4.797844 4.233773 4.857107 5.688929 5.924604 33 H 3.247296 3.775271 6.101368 4.631241 3.889945 34 H 2.645779 4.497510 5.139777 5.981691 4.132600 35 H 6.304799 4.871531 5.719363 4.864118 6.452123 36 H 5.961839 5.803185 4.322953 6.375273 6.415485 37 H 6.876181 4.697763 5.948907 5.370407 7.496878 38 H 3.671118 5.579695 5.075997 5.536520 3.129238 39 H 4.554458 7.206528 3.375028 7.309971 4.103386 40 H 4.637616 8.530736 2.164087 9.965434 5.932722 41 H 5.520016 9.390063 2.146722 9.746110 5.204138 42 H 1.080769 6.922512 4.803401 8.247755 3.149717 43 H 7.584388 1.081201 9.807966 2.945854 8.443412 44 H 3.135163 8.478640 5.778292 8.578862 1.081215 45 H 9.135383 2.738637 11.322594 2.164555 9.573069 46 H 7.325100 4.028996 8.748644 2.148144 7.001268 47 H 10.886285 5.076643 13.148503 3.409853 10.947117 48 H 9.441316 5.892841 11.027366 3.411068 8.806466 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810332 6.134394 8.076453 7.512756 8.386289 33 H 5.731795 4.911077 6.825700 6.150324 7.008202 34 H 7.024735 6.428062 8.244552 7.740928 8.563111 35 H 6.187776 4.660801 7.125644 5.841436 6.979753 36 H 7.661131 6.340334 8.715502 7.574366 8.680344 37 H 6.510395 5.573797 7.606920 6.818062 7.743786 38 H 6.874856 5.163822 7.721989 6.239833 7.448448 39 H 8.704059 6.881571 9.575422 7.946319 9.241483 40 H 11.149970 10.190626 12.375469 11.514695 12.545633 41 H 11.133063 9.363933 12.047893 10.426387 11.729320 42 H 9.279293 8.531098 10.408252 9.744900 10.622491 43 H 2.927580 4.311145 4.259460 5.312240 5.292634 44 H 9.750856 8.196773 10.477769 9.042752 10.155906 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323070 3.301016 0.000000 34 H 9.926056 2.578044 1.778475 0.000000 35 H 8.219011 3.061664 4.289494 4.727678 0.000000 36 H 9.955254 2.501203 4.743093 4.520060 1.775665 37 H 9.049650 2.483879 4.905980 4.855764 1.774301 38 H 8.613633 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310303 4.507691 4.621308 3.490965 40 H 13.895280 4.521078 6.125993 4.662535 6.452677 41 H 12.859434 5.808501 6.569963 6.159498 5.525942 42 H 11.905655 4.726895 3.641063 2.544243 6.711925 43 H 6.626660 5.172336 4.590751 5.263001 5.934250 44 H 11.147438 6.857701 4.779904 5.184215 7.047454 45 H 4.583085 6.842663 5.943474 7.047651 6.647613 46 H 4.597652 5.563018 4.412888 5.915807 3.817472 47 H 2.673696 8.957246 7.720617 9.090493 8.141763 48 H 2.673387 8.041581 6.636978 8.267086 6.066385 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983405 4.821882 0.000000 39 H 3.133833 4.672217 2.394668 0.000000 40 H 4.961200 6.180782 6.006826 4.954205 0.000000 41 H 4.505164 6.274353 4.731615 2.501101 4.303187 42 H 6.195798 7.016085 4.496713 5.224889 4.234244 43 H 6.849198 5.674908 6.556671 8.261230 9.376035 44 H 7.091667 8.242645 3.647985 4.460056 6.724188 45 H 7.970141 6.712357 7.409571 9.223227 11.207135 46 H 5.513661 4.974410 4.242872 5.854033 9.416258 47 H 9.700412 8.515549 8.757527 10.637817 13.290357 48 H 7.821863 7.237634 6.324746 7.910418 11.839943 41 42 43 44 45 41 H 0.000000 42 H 5.989795 0.000000 43 H 10.432956 7.587130 0.000000 44 H 5.409292 4.166864 9.274831 0.000000 45 H 11.589694 9.337796 2.281259 10.236706 0.000000 46 H 8.334646 7.935676 4.777575 7.400995 4.298872 47 H 13.105051 11.246538 4.716191 11.429263 2.459456 48 H 10.351873 10.136299 6.332080 8.995895 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769361778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1226772909 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 814 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001256 -0.000001737 -0.000001400 2 9 0.000000829 -0.000001191 0.000000968 3 9 -0.000000704 0.000000881 0.000002680 4 8 -0.000000562 0.000000783 0.000000569 5 7 0.000000387 -0.000000577 0.000002333 6 7 0.000000182 -0.000000144 -0.000001394 7 7 -0.000000214 0.000000161 0.000002699 8 7 0.000000303 -0.000000426 0.000004006 9 7 -0.000000788 0.000001245 -0.000003403 10 6 -0.000000051 0.000000031 0.000000582 11 6 0.000000156 -0.000000202 -0.000000583 12 6 0.000000475 -0.000000710 0.000001182 13 6 -0.000000238 0.000000249 0.000001156 14 6 -0.000000379 0.000000550 -0.000001268 15 6 0.000000449 -0.000000627 -0.000001121 16 6 0.000000285 -0.000000369 0.000001379 17 6 -0.000000803 0.000001108 0.000001519 18 6 0.000000500 -0.000000707 -0.000001827 19 6 0.000000122 -0.000000174 0.000001888 20 6 -0.000000978 0.000001340 0.000001989 21 6 0.000000638 -0.000000921 0.000003149 22 6 0.000001170 -0.000001559 -0.000001951 23 6 -0.000000522 0.000000691 0.000002166 24 6 0.000000221 -0.000000303 -0.000002194 25 6 -0.000000268 0.000000229 0.000003738 26 6 0.000000609 -0.000000766 -0.000002806 27 6 -0.000000372 0.000000586 -0.000001912 28 6 0.000000330 -0.000000366 -0.000003151 29 6 -0.000000626 0.000000975 -0.000002194 30 6 -0.000000285 0.000000499 -0.000002814 31 6 -0.000000673 0.000000866 -0.000003098 32 1 0.000000531 -0.000000734 -0.000000580 33 1 0.000000565 -0.000000806 0.000000884 34 1 0.000000943 -0.000001354 0.000001109 35 1 -0.000000735 0.000001072 -0.000001318 36 1 -0.000000585 0.000000839 -0.000000892 37 1 -0.000000217 0.000000351 -0.000002078 38 1 -0.000000594 0.000000808 0.000001290 39 1 -0.000001168 0.000001608 0.000001336 40 1 0.000000444 -0.000000682 0.000001997 41 1 -0.000001464 0.000001999 0.000002277 42 1 0.000001024 -0.000001522 0.000003109 43 1 0.000001531 -0.000002111 -0.000002220 44 1 -0.000000576 0.000000707 0.000004240 45 1 0.000001066 -0.000001440 -0.000003043 46 1 -0.000000644 0.000000940 -0.000001434 47 1 0.000000573 -0.000000744 -0.000003587 48 1 -0.000001142 0.000001649 -0.000001979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004240 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000017 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -4.87D-11 DEPred=-2.55D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-5.60519330D-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= 1.87190243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 -0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 -0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13051 -0.00000 0.00000 -0.00000 -0.00000 3.13051 D88 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96779 0.00000 0.00000 0.00002 0.00002 -2.96777 D90 0.17584 0.00000 0.00000 0.00002 0.00002 0.17585 D91 0.18836 0.00000 0.00000 0.00002 0.00002 0.18838 D92 -2.95120 0.00000 0.00000 0.00002 0.00002 -2.95118 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02244 0.00000 0.00000 0.00000 0.00000 0.02244 D103 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.516923D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632927 2.627158 2 9 0 -3.562641 -1.018302 1.751372 3 9 0 -6.953619 -0.906251 -1.480882 4 8 0 -0.769910 0.275705 -1.203495 5 7 0 -2.138934 1.986191 0.764074 6 7 0 1.556363 -1.068370 0.257616 7 7 0 -1.855378 2.696714 -0.349260 8 7 0 -3.726543 3.486161 0.631550 9 7 0 8.613718 0.927778 -1.745953 10 6 0 -1.497854 -0.216113 -0.101703 11 6 0 -0.873061 -1.582481 0.305143 12 6 0 -1.381964 0.793744 1.068175 13 6 0 -2.971753 -0.418650 -0.466330 14 6 0 -0.802273 -2.536193 -0.888777 15 6 0 0.489347 -1.405878 0.914312 16 6 0 -3.934341 -0.803529 0.467702 17 6 0 -3.417783 -0.208113 -1.772174 18 6 0 2.655956 -0.964154 1.077936 19 6 0 -5.274488 -0.974046 0.158766 20 6 0 -4.752335 -0.368042 -2.134221 21 6 0 -3.261072 2.458892 1.325339 22 6 0 2.411909 -1.233590 2.402322 23 6 0 -5.660342 -0.748617 -1.156067 24 6 0 3.943099 -0.572114 0.491571 25 6 0 -2.836255 3.584667 -0.383317 26 6 0 5.139612 -0.645036 1.221757 27 6 0 3.982975 -0.109290 -0.832948 28 6 0 6.342529 -0.258820 0.652486 29 6 0 5.180507 0.278086 -1.414070 30 6 0 6.367933 0.206279 -0.671326 31 6 0 7.605668 0.603754 -1.263607 32 1 0 -1.531022 -2.008846 1.069243 33 1 0 -0.331473 1.063781 1.198729 34 1 0 -1.765588 0.383495 2.000912 35 1 0 -0.133809 -2.135206 -1.652083 36 1 0 -1.794023 -2.674819 -1.327282 37 1 0 -0.424459 -3.511211 -0.570289 38 1 0 -0.985479 1.225349 -1.277959 39 1 0 -2.686378 0.083317 -2.517774 40 1 0 -5.988713 -1.269651 0.918534 41 1 0 -5.088776 -0.202654 -3.151976 42 1 0 -3.687182 2.036027 2.224047 43 1 0 3.095208 -1.209234 3.239881 44 1 0 -2.900715 4.328101 -1.165735 45 1 0 5.137242 -1.017435 2.241146 46 1 0 3.057529 -0.055968 -1.396254 47 1 0 7.264156 -0.319564 1.222253 48 1 0 5.204170 0.637884 -2.437762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545660 4.266737 6.301763 0.000000 5 N 4.998357 3.468239 6.048739 2.944710 0.000000 6 N 2.562172 5.332731 8.687258 3.058255 4.821002 7 N 5.869810 4.596602 6.344603 2.787336 1.350837 8 N 7.094581 4.644465 5.845483 4.734564 2.188144 9 N 9.345231 12.817263 15.677241 9.421886 11.092340 10 C 3.815790 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395722 3.814246 12 C 3.593751 2.916440 6.358539 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826791 14 C 3.952736 4.110232 6.391115 2.829640 4.997052 15 C 1.749183 4.155658 7.834815 2.983044 4.293782 16 C 5.235002 1.353550 3.594936 3.737816 3.330745 17 C 6.233253 3.618393 3.615851 2.751129 3.589287 18 C 2.536736 6.255190 9.944588 4.298689 5.638618 19 C 6.554717 2.338541 2.347876 4.869174 4.354435 20 C 7.394373 4.115342 2.358425 4.140093 4.557674 21 C 5.884006 3.516152 5.730093 4.167397 1.340768 22 C 1.712529 6.013762 10.143941 5.040224 5.810423 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623800 11.078840 5.079813 6.603811 25 C 7.016589 5.125608 6.190774 3.986440 2.087555 26 C 4.702764 8.726342 12.394303 6.453841 7.753068 27 C 4.966843 8.027537 10.984719 4.782828 6.664780 28 C 6.077139 9.994837 13.481765 7.370018 8.774266 29 C 6.285550 9.388466 12.191970 5.954142 7.825353 30 C 6.759511 10.294920 13.392418 7.157990 8.808816 31 C 8.184058 11.681280 14.638994 8.382215 10.048875 32 H 2.797431 2.360922 6.092898 3.311163 4.052531 33 H 3.241600 3.883418 7.410409 2.565925 2.075255 34 H 3.293330 2.292750 6.379812 3.357263 2.058590 35 H 4.400723 4.958616 6.931771 2.533446 5.181144 36 H 4.822401 3.917929 5.456450 3.125655 5.120327 37 H 3.893445 4.631727 7.088366 3.854999 5.911124 38 H 5.145172 4.566463 6.340630 0.976647 2.465611 39 H 6.426975 4.495221 4.501526 2.331779 3.832904 40 H 6.972898 2.577328 2.611570 5.841835 5.044320 41 H 8.347081 5.199730 2.601008 4.762144 5.369177 42 H 5.780787 3.093195 5.749183 4.832934 2.128633 43 H 2.449400 6.824886 11.106589 6.073529 6.613365 44 H 7.958278 6.126311 6.627502 4.578610 3.128740 45 H 4.435313 8.713658 12.651275 6.959325 8.009135 46 H 4.893346 7.393260 10.047548 3.846615 5.986707 47 H 6.780769 10.862216 14.484345 8.413371 9.692499 48 H 7.109452 9.856407 12.292754 6.110991 8.123475 6 7 8 9 10 6 N 0.000000 7 N 5.117043 0.000000 8 N 6.985175 2.255322 0.000000 9 N 7.602970 10.708961 12.824971 0.000000 10 C 3.191190 2.945109 4.383098 10.308052 0.000000 11 C 2.483681 4.438998 5.825808 10.025336 1.556551 12 C 3.571867 2.419616 3.596777 10.385131 1.549792 13 C 4.631421 3.311419 4.125846 11.733432 1.531781 14 C 3.005309 5.365018 6.865238 10.069495 2.546780 15 C 1.297568 4.891381 6.464188 8.861623 2.529189 16 C 5.501101 4.152255 4.297845 12.858907 2.570165 17 C 5.440792 3.592188 4.418245 12.085030 2.544930 18 C 1.375824 5.982555 7.793642 6.859204 4.382379 19 C 6.832217 5.042112 4.744798 14.146631 3.860735 20 C 6.783142 4.579429 4.853516 13.434332 3.840033 21 C 6.065417 2.199277 1.324118 12.360736 3.507284 22 C 2.314956 6.420921 7.943064 7.768020 4.753067 23 C 7.360813 5.196056 4.986833 14.384264 4.326840 24 C 2.448983 6.709290 8.678284 5.391741 5.484769 25 C 6.430912 1.323533 1.353615 11.832908 4.039375 26 C 3.734763 7.909822 9.799176 4.832231 6.781702 27 C 2.828005 6.495689 8.631842 4.832480 5.530427 28 C 4.870183 8.771793 10.742976 3.509818 7.876689 29 C 4.212114 7.515801 9.685652 3.509869 6.824006 30 C 5.063484 8.598188 10.693622 2.592090 7.897689 31 C 6.457880 9.732826 11.845628 1.163535 9.213920 32 H 3.327939 4.925409 5.933548 10.929997 2.141520 33 H 2.999280 2.717541 4.209052 9.418391 2.165571 34 H 4.022729 3.298841 3.917529 11.048313 2.202771 35 H 2.764375 5.292315 7.051418 9.268760 2.819081 36 H 4.039513 5.460188 6.747542 11.021572 2.763149 37 H 3.252162 6.374537 7.830160 10.137822 3.497059 38 H 3.752345 1.945282 4.033724 9.615204 1.929745 39 H 5.199040 3.496121 4.751793 11.357860 2.709178 40 H 7.576641 5.867181 5.274232 15.005305 4.724261 41 H 7.518820 5.168793 5.456932 13.820750 4.711589 42 H 6.403037 3.227062 2.154179 12.973097 3.908248 43 H 3.358837 7.255802 8.682534 7.738172 5.766167 44 H 7.142364 2.102566 2.149672 12.020026 4.873403 45 H 4.093859 8.330776 10.071736 5.636195 7.082059 46 H 2.452293 5.728011 7.917215 5.653431 4.738462 47 H 5.836963 9.733113 11.645941 3.491050 8.862076 48 H 4.845912 7.644464 9.863619 3.491083 7.148678 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905660 3.060897 0.000000 15 C 1.502808 2.892026 3.854868 2.489382 0.000000 16 C 3.163009 3.070257 1.395394 3.827794 4.486792 17 C 3.560863 3.635363 1.395886 3.611265 4.890554 18 C 3.665174 4.403986 5.861181 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851634 5.829162 20 C 4.740688 4.792128 2.440265 4.674933 6.151901 21 C 4.803758 2.523866 3.402063 5.991567 5.401022 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074300 5.062672 2.795197 5.183406 6.522050 24 C 4.924530 5.527598 6.982572 5.318038 3.578027 25 C 5.570236 3.465695 4.006470 6.469736 6.135879 26 C 6.153960 6.680167 8.288253 6.583072 4.722115 27 C 5.200638 5.763012 6.971252 5.365779 4.115762 28 C 7.344213 7.806951 9.382598 7.655725 5.970263 29 C 6.562248 7.035160 8.236686 6.632478 5.501280 30 C 7.522310 7.964414 9.362815 7.679863 6.298498 31 C 8.895473 9.287132 10.656584 8.982942 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187976 2.617986 34 H 2.745414 1.088793 2.861041 4.219342 3.076895 35 H 2.163962 4.187654 3.522286 1.090995 2.739822 36 H 2.169374 4.235438 2.686742 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728876 39 H 3.745912 3.881396 2.131157 3.614597 4.907356 40 H 5.161783 5.049963 3.426966 5.636458 6.479494 41 H 5.623864 5.704642 3.426534 5.379738 7.006990 42 H 4.969413 2.862401 3.711524 6.238394 5.568259 43 H 4.949662 5.364074 7.153253 5.830694 3.498206 44 H 6.419489 4.448443 4.798527 7.183223 6.978369 45 H 6.339647 6.867042 8.569992 6.883377 4.849155 46 H 4.546925 5.148254 6.111345 4.615964 3.708979 47 H 8.285551 8.718864 10.374727 8.627698 6.868256 48 H 7.027537 7.462777 8.476350 6.967889 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620438 6.751669 0.000000 19 C 1.385825 2.786133 7.983540 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439800 4.090484 6.840298 4.147265 4.709986 22 C 6.648503 7.243158 1.373373 8.011342 8.523836 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880875 7.709711 1.467739 9.232347 9.085538 25 C 4.602857 4.080721 7.279520 5.198144 4.728735 26 C 9.106611 9.076539 2.508201 10.473380 10.449399 27 C 8.053419 7.460774 2.478558 9.350504 8.835492 28 C 10.292955 10.057100 3.777476 11.649481 11.440003 29 C 9.369708 8.619468 3.758539 10.646529 9.979853 30 C 10.414123 9.856157 4.267154 11.731504 11.230773 31 C 11.753710 11.065001 5.695683 13.054157 12.426689 32 H 2.755101 3.856962 4.315350 3.989150 4.830246 33 H 4.123337 4.468702 3.612733 5.446803 5.718627 34 H 2.909167 4.161241 4.713607 4.189129 5.156044 35 H 4.550922 3.809540 4.075188 5.572616 4.968512 36 H 3.362239 2.986497 5.339828 4.149048 3.837184 37 H 4.552828 4.616815 4.323552 5.521912 5.572783 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524328 3.870426 2.149190 40 H 2.154289 3.869942 8.651534 1.083857 3.414797 41 H 3.846536 2.167049 8.857365 3.404489 1.084607 42 H 3.347972 4.591135 7.109856 3.980637 5.090048 43 H 7.567307 8.279009 2.219687 8.921905 9.548429 44 H 5.483623 4.605688 7.994912 5.958344 5.140060 45 H 9.245782 9.484208 2.740926 10.618018 10.833710 46 H 7.274574 6.487999 2.666023 8.525460 7.850857 47 H 11.234319 11.094271 4.655301 12.600673 12.476551 48 H 9.696998 8.688889 4.628180 10.915244 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853979 0.000000 23 C 4.711898 8.835075 0.000000 24 C 7.860169 2.536349 9.745355 0.000000 25 C 2.089819 7.649746 5.229719 8.000244 0.000000 26 C 8.956372 3.029934 11.059104 1.403614 9.169575 27 C 7.983107 3.768193 9.669887 1.403619 7.768486 28 C 10.003392 4.411562 12.148237 2.425141 10.004766 29 C 9.138958 4.951278 10.892414 2.426002 8.732949 30 C 10.088542 5.212549 12.075852 2.799651 9.808849 31 C 11.323879 6.617402 13.335197 4.228206 10.894701 32 H 4.797847 4.233772 4.857104 5.688929 5.924605 33 H 3.247294 3.775274 6.101368 4.631219 3.889945 34 H 2.645779 4.497507 5.139776 5.981673 4.132600 35 H 6.304804 4.871528 5.719372 4.864123 6.452126 36 H 5.961847 5.803184 4.322960 6.375278 6.415487 37 H 6.876185 4.697761 5.948910 5.370419 7.496880 38 H 3.671119 5.579703 5.075996 5.536515 3.129239 39 H 4.554465 7.206533 3.375028 7.309974 4.103392 40 H 4.637623 8.530731 2.164087 9.965428 5.932723 41 H 5.520025 9.390066 2.146722 9.746113 5.204145 42 H 1.080769 6.922506 4.803413 8.247731 3.149716 43 H 7.584386 1.081201 9.807965 2.945853 8.443417 44 H 3.135163 8.478645 5.778295 8.578844 1.081215 45 H 9.135384 2.738639 11.322594 2.164555 9.573077 46 H 7.325047 4.028995 8.748641 2.148144 7.001211 47 H 10.886270 5.076644 13.148503 3.409853 10.947108 48 H 9.441256 5.892839 11.027363 3.411068 8.806401 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134396 8.076453 7.512758 8.386290 33 H 5.731785 4.911035 6.825683 6.150281 7.008171 34 H 7.024724 6.428031 8.244536 7.740895 8.563085 35 H 6.187773 4.660819 7.125645 5.841455 6.979763 36 H 7.661130 6.340348 8.715504 7.574381 8.680353 37 H 6.510398 5.573826 7.606928 6.818092 7.743806 38 H 6.874858 5.163800 7.721987 6.239809 7.448434 39 H 8.704063 6.881571 9.575426 7.946319 9.241485 40 H 11.149965 10.190618 12.375463 11.514687 12.545626 41 H 11.133067 9.363936 12.047898 10.426391 11.729324 42 H 9.279277 8.531056 10.408229 9.744853 10.622453 43 H 2.927581 4.311142 4.259459 5.312236 5.292632 44 H 9.750851 8.196730 10.477754 9.042702 10.155870 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323036 3.301018 0.000000 34 H 9.926028 2.578046 1.778475 0.000000 35 H 8.219022 3.061664 4.289489 4.727677 0.000000 36 H 9.955264 2.501204 4.743091 4.520062 1.775665 37 H 9.049672 2.483878 4.905978 4.855763 1.774301 38 H 8.613617 4.033235 2.566673 3.473943 3.486924 39 H 10.381233 4.310300 4.507692 4.621308 3.490970 40 H 13.895272 4.521076 6.125992 4.662534 6.452686 41 H 12.859438 5.808497 6.569964 6.159497 5.525952 42 H 11.905612 4.726900 3.641061 2.544244 6.711932 43 H 6.626657 5.172335 4.590755 5.262999 5.934246 44 H 11.147396 6.857702 4.779904 5.184215 7.047457 45 H 4.583086 6.842660 5.943478 7.047650 6.647602 46 H 4.597651 5.563021 4.412834 5.915768 3.817502 47 H 2.673696 8.957245 7.720607 9.090483 8.141760 48 H 2.673387 8.041584 6.636926 8.267046 6.066411 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983401 4.821881 0.000000 39 H 3.133828 4.672216 2.394668 0.000000 40 H 4.961211 6.180786 6.006825 4.954205 0.000000 41 H 4.505165 6.274354 4.731615 2.501102 4.303187 42 H 6.195809 7.016091 4.496715 5.224897 4.234254 43 H 6.849196 5.674905 6.556681 8.261235 9.376029 44 H 7.091667 8.242646 3.647985 4.460061 6.724190 45 H 7.970133 6.712346 7.409581 9.223232 11.207131 46 H 5.513682 4.974450 4.242839 5.854031 9.416250 47 H 9.700410 8.515551 8.757528 10.637822 13.290352 48 H 7.821884 7.237672 6.324714 7.910417 11.839934 41 42 43 44 45 41 H 0.000000 42 H 5.989806 0.000000 43 H 10.432959 7.587124 0.000000 44 H 5.409297 4.166864 9.274838 0.000000 45 H 11.589697 9.337793 2.281263 10.236716 0.000000 46 H 8.334649 7.935625 4.777571 7.400937 4.298872 47 H 13.105056 11.246520 4.716191 11.429256 2.459457 48 H 10.351876 10.136242 6.332076 8.995827 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772348702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1229760062 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2445 932. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001302 -0.000001690 -0.000001316 2 9 0.000000874 -0.000001223 0.000001109 3 9 -0.000000648 0.000000891 0.000002679 4 8 -0.000000500 0.000000772 0.000000652 5 7 0.000000223 -0.000000431 0.000002459 6 7 0.000000046 -0.000000194 -0.000001443 7 7 -0.000000141 0.000000227 0.000002660 8 7 0.000000252 -0.000000617 0.000004232 9 7 -0.000000794 0.000001225 -0.000003400 10 6 -0.000000115 0.000000093 0.000000497 11 6 0.000000175 -0.000000334 -0.000000641 12 6 0.000000510 -0.000000787 0.000001215 13 6 -0.000000234 0.000000220 0.000001231 14 6 -0.000000392 0.000000637 -0.000001229 15 6 0.000000468 -0.000000607 -0.000001230 16 6 0.000000227 -0.000000310 0.000001115 17 6 -0.000000762 0.000001114 0.000001538 18 6 0.000000616 -0.000000653 -0.000001831 19 6 0.000000084 -0.000000180 0.000001830 20 6 -0.000000961 0.000001355 0.000001992 21 6 0.000000537 -0.000000949 0.000003153 22 6 0.000001066 -0.000001602 -0.000001885 23 6 -0.000000563 0.000000631 0.000002298 24 6 0.000000238 -0.000000276 -0.000002211 25 6 -0.000000104 0.000000262 0.000003522 26 6 0.000000579 -0.000000756 -0.000002772 27 6 -0.000000358 0.000000551 -0.000001897 28 6 0.000000350 -0.000000310 -0.000003239 29 6 -0.000000571 0.000000971 -0.000002198 30 6 -0.000000245 0.000000503 -0.000002819 31 6 -0.000000724 0.000000848 -0.000003072 32 1 0.000000533 -0.000000731 -0.000000576 33 1 0.000000572 -0.000000824 0.000000872 34 1 0.000000972 -0.000001319 0.000001118 35 1 -0.000000747 0.000001059 -0.000001315 36 1 -0.000000572 0.000000839 -0.000000884 37 1 -0.000000215 0.000000356 -0.000002086 38 1 -0.000000611 0.000000797 0.000001283 39 1 -0.000001203 0.000001616 0.000001325 40 1 0.000000461 -0.000000683 0.000001982 41 1 -0.000001465 0.000002008 0.000002267 42 1 0.000001073 -0.000001514 0.000003033 43 1 0.000001527 -0.000002122 -0.000002203 44 1 -0.000000596 0.000000753 0.000004220 45 1 0.000001076 -0.000001414 -0.000003048 46 1 -0.000000663 0.000000921 -0.000001445 47 1 0.000000567 -0.000000735 -0.000003570 48 1 -0.000001147 0.000001615 -0.000001968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004232 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000038 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 1.59D-11 DEPred=-3.52D-12 R=-4.53D+00 Trust test=-4.53D+00 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-3.03169046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 -0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 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2.10125 A77 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A79 2.10232 -0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 0.00000 0.00000 0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85312 0.00000 0.00000 -0.00000 -0.00000 -2.85312 D6 -0.76855 -0.00000 0.00000 -0.00000 -0.00000 -0.76855 D7 1.34125 0.00000 0.00000 -0.00000 -0.00000 1.34125 D8 3.00616 -0.00000 0.00000 -0.00001 -0.00001 3.00616 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01313 D10 -1.01163 -0.00000 0.00000 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D101 -3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00001 -0.00001 0.02243 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.006272D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632873 2.627165 2 9 0 -3.562651 -1.018331 1.751357 3 9 0 -6.953600 -0.906273 -1.480928 4 8 0 -0.769905 0.275747 -1.203464 5 7 0 -2.138970 1.986192 0.764113 6 7 0 1.556372 -1.068359 0.257615 7 7 0 -1.855408 2.696736 -0.349206 8 7 0 -3.726607 3.486131 0.631582 9 7 0 8.613746 0.927679 -1.745993 10 6 0 -1.497857 -0.216093 -0.101688 11 6 0 -0.873053 -1.582461 0.305144 12 6 0 -1.381988 0.793750 1.068205 13 6 0 -2.971750 -0.418640 -0.466332 14 6 0 -0.802259 -2.536158 -0.888786 15 6 0 0.489354 -1.405853 0.914314 16 6 0 -3.934342 -0.803544 0.467685 17 6 0 -3.417771 -0.208089 -1.772177 18 6 0 2.655964 -0.964132 1.077936 19 6 0 -5.274484 -0.974073 0.158735 20 6 0 -4.752317 -0.368027 -2.134237 21 6 0 -3.261129 2.458861 1.325363 22 6 0 2.411912 -1.233544 2.402326 23 6 0 -5.660328 -0.748629 -1.156098 24 6 0 3.943111 -0.572113 0.491565 25 6 0 -2.836302 3.584670 -0.383268 26 6 0 5.139617 -0.644985 1.221769 27 6 0 3.982999 -0.109361 -0.832979 28 6 0 6.342537 -0.258793 0.652489 29 6 0 5.180535 0.277989 -1.414110 30 6 0 6.367953 0.206231 -0.671350 31 6 0 7.605692 0.603678 -1.263640 32 1 0 -1.531011 -2.008838 1.069240 33 1 0 -0.331501 1.063798 1.198770 34 1 0 -1.765613 0.383485 2.000934 35 1 0 -0.133802 -2.135157 -1.652090 36 1 0 -1.794008 -2.674792 -1.327288 37 1 0 -0.424431 -3.511176 -0.570310 38 1 0 -0.985484 1.225390 -1.277919 39 1 0 -2.686363 0.083361 -2.517766 40 1 0 -5.988712 -1.269697 0.918492 41 1 0 -5.088751 -0.202627 -3.151993 42 1 0 -3.687246 2.035973 2.224058 43 1 0 3.095208 -1.209180 3.239887 44 1 0 -2.900764 4.328115 -1.165676 45 1 0 5.137239 -1.017324 2.241179 46 1 0 3.057558 -0.056077 -1.396298 47 1 0 7.264158 -0.319500 1.222270 48 1 0 5.204206 0.637730 -2.437822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454876 0.000000 3 F 8.771111 4.686017 0.000000 4 O 4.545635 4.266736 6.301765 0.000000 5 N 4.998329 3.468238 6.048738 2.944710 0.000000 6 N 2.562172 5.332745 8.687257 3.058258 4.821035 7 N 5.869777 4.596604 6.344607 2.787339 1.350837 8 N 7.094555 4.644454 5.845459 4.734558 2.188144 9 N 9.345233 12.817295 15.677242 9.421904 11.092429 10 C 3.815774 2.888033 5.669549 1.409160 2.451672 11 C 2.840281 3.105432 6.373409 2.395720 3.814247 12 C 3.593723 2.916440 6.358539 2.409036 1.444788 13 C 4.998377 2.372116 4.137913 2.423563 2.826789 14 C 3.952751 4.110221 6.391100 2.829644 4.997051 15 C 1.749184 4.155666 7.834815 2.983035 4.293788 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233246 3.618393 3.615851 2.751131 3.589284 18 C 2.536737 6.255206 9.944590 4.298682 5.638642 19 C 6.554721 2.338541 2.347876 4.869175 4.354435 20 C 7.394370 4.115342 2.358425 4.140095 4.557671 21 C 5.883982 3.516141 5.730073 4.167391 1.340768 22 C 1.712529 6.013774 10.143943 5.040203 5.810419 23 C 7.505945 3.595314 1.342728 4.996782 4.854526 24 C 3.975738 7.623821 11.078841 5.079815 6.603856 25 C 7.016558 5.125605 6.190765 3.986438 2.087555 26 C 4.702765 8.726358 12.394303 6.453833 7.753088 27 C 4.966846 8.027568 10.984722 4.782852 6.664874 28 C 6.077140 9.994857 13.481765 7.370016 8.774303 29 C 6.285552 9.388500 12.191972 5.954168 7.825456 30 C 6.759513 10.294948 13.392419 7.158003 8.808891 31 C 8.184061 11.681310 14.638995 8.382231 10.048959 32 H 2.797435 2.360921 6.092904 3.311163 4.052528 33 H 3.241564 3.883419 7.410409 2.565921 2.075255 34 H 3.293308 2.292754 6.379816 3.357263 2.058590 35 H 4.400738 4.958604 6.931746 2.533446 5.181144 36 H 4.822412 3.917909 5.456432 3.125668 5.120325 37 H 3.893470 4.631721 7.088357 3.855000 5.911124 38 H 5.145142 4.566463 6.340631 0.976646 2.465612 39 H 6.426964 4.495221 4.501525 2.331783 3.832902 40 H 6.972905 2.577328 2.611571 5.841836 5.044320 41 H 8.347076 5.199730 2.601007 4.762146 5.369174 42 H 5.780769 3.093176 5.749156 4.832926 2.128632 43 H 2.449399 6.824898 11.106592 6.073506 6.613356 44 H 7.958246 6.126308 6.627495 4.578610 3.128740 45 H 4.435313 8.713668 12.651277 6.959307 8.009123 46 H 4.893349 7.393296 10.047552 3.846657 5.986831 47 H 6.780769 10.862233 14.484345 8.413363 9.692520 48 H 7.109455 9.856446 12.292756 6.111029 8.123605 6 7 8 9 10 6 N 0.000000 7 N 5.117071 0.000000 8 N 6.985206 2.255322 0.000000 9 N 7.602969 10.709050 12.825087 0.000000 10 C 3.191202 2.945111 4.383089 10.308078 0.000000 11 C 2.483680 4.439000 5.825801 10.025334 1.556552 12 C 3.571899 2.419616 3.596776 10.385198 1.549792 13 C 4.631428 3.311421 4.125829 11.733449 1.531780 14 C 3.005297 5.365021 6.865224 10.069465 2.546779 15 C 1.297568 4.891383 6.464191 8.861623 2.529188 16 C 5.501109 4.152258 4.297829 12.858928 2.570165 17 C 5.440792 3.592190 4.418223 12.085034 2.544930 18 C 1.375824 5.982572 7.793670 6.859205 4.382385 19 C 6.832223 5.042115 4.744779 14.146646 3.860734 20 C 6.783140 4.579432 4.853491 13.434331 3.840033 21 C 6.065450 2.199277 1.324117 12.360842 3.507275 22 C 2.314955 6.420908 7.943065 7.768024 4.753060 23 C 7.360814 5.196059 4.986809 14.384269 4.326840 24 C 2.448983 6.709329 8.678337 5.391741 5.484782 25 C 6.430941 1.323533 1.353615 11.833014 4.039371 26 C 3.734766 7.909832 9.799203 4.832231 6.781706 27 C 2.828001 6.495784 8.631948 4.832480 5.530458 28 C 4.870185 8.771822 10.743024 3.509818 7.876699 29 C 4.212111 7.515906 9.685773 3.509869 6.824037 30 C 5.063484 8.598259 10.693714 2.592090 7.897711 31 C 6.457879 9.732908 11.845734 1.163535 9.213944 32 H 3.327938 4.925409 5.933539 10.929994 2.141520 33 H 2.999322 2.717538 4.209055 9.418471 2.165571 34 H 4.022760 3.298842 3.917529 11.048381 2.202772 35 H 2.764367 5.292317 7.051403 9.268732 2.819078 36 H 4.039504 5.460195 6.747524 11.021545 2.763151 37 H 3.252137 6.374540 7.830148 10.137767 3.497059 38 H 3.752357 1.945285 4.033720 9.615246 1.929745 39 H 5.199038 3.496122 4.751773 11.357859 2.709179 40 H 7.576648 5.867185 5.274214 15.005324 4.724260 41 H 7.518816 5.168794 5.456905 13.820740 4.711589 42 H 6.403070 3.227062 2.154179 12.973204 3.908237 43 H 3.358837 7.255782 8.682532 7.738179 5.766159 44 H 7.142391 2.102567 2.149672 12.020136 4.873401 45 H 4.093865 8.330753 10.071726 5.636194 7.082054 46 H 2.452285 5.728143 7.917350 5.653431 4.738505 47 H 5.836966 9.733124 11.645972 3.491049 8.862080 48 H 4.845906 7.644604 9.863774 3.491083 7.148719 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060889 0.000000 15 C 1.502808 2.892033 3.854868 2.489382 0.000000 16 C 3.163008 3.070258 1.395393 3.827782 4.486796 17 C 3.560863 3.635363 1.395886 3.611259 4.890551 18 C 3.665174 4.404009 5.861185 4.277682 2.217226 19 C 4.445691 4.370796 2.449857 4.851620 5.829165 20 C 4.740688 4.792127 2.440265 4.674923 6.151899 21 C 4.803752 2.523866 3.402047 5.991554 5.401027 22 C 3.912916 4.503718 6.154436 4.781120 2.437232 23 C 5.074299 5.062673 2.795197 5.183393 6.522050 24 C 4.924530 5.527637 6.982580 5.318024 3.578027 25 C 5.570233 3.465695 4.006462 6.469731 6.135880 26 C 6.153963 6.680185 8.288256 6.583074 4.722118 27 C 5.200634 5.763089 6.971271 5.365739 4.115760 28 C 7.344215 7.806981 9.382604 7.655719 5.970264 29 C 6.562243 7.035240 8.236706 6.632436 5.501278 30 C 7.522309 7.964472 9.362828 7.679838 6.298498 31 C 8.895471 9.287197 10.656600 8.982913 7.708694 32 H 1.094783 2.806548 2.638643 2.154765 2.114112 33 H 2.845089 1.092472 3.455590 4.187981 2.617994 34 H 2.745416 1.088793 2.861044 4.219343 3.076906 35 H 2.163962 4.187657 3.522272 1.090995 2.739825 36 H 2.169373 4.235437 2.686734 1.093193 3.442198 37 H 2.165092 4.704682 4.007920 1.093087 2.733404 38 H 3.225330 2.418228 2.703102 3.786059 3.728870 39 H 3.745914 3.881396 2.131158 3.614596 4.907352 40 H 5.161782 5.049964 3.426966 5.636442 6.479498 41 H 5.623864 5.704642 3.426534 5.379730 7.006986 42 H 4.969404 2.862399 3.711503 6.238376 5.568265 43 H 4.949662 5.364067 7.153250 5.830699 3.498206 44 H 6.419488 4.448443 4.798521 7.183219 6.978369 45 H 6.339654 6.867035 8.569990 6.883398 4.849161 46 H 4.546917 5.148354 6.111370 4.615903 3.708975 47 H 8.285554 8.718882 10.374730 8.627700 6.868258 48 H 7.027530 7.462876 8.476375 6.967833 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620448 6.751666 0.000000 19 C 1.385825 2.786133 7.983548 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439784 4.090466 6.840328 4.147247 4.709966 22 C 6.648509 7.243151 1.373373 8.011349 8.523832 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880889 7.709710 1.467739 9.232357 9.085536 25 C 4.602851 4.080709 7.279540 5.198138 4.728723 26 C 9.106619 9.076534 2.508201 10.473387 10.449394 27 C 8.053441 7.460780 2.478558 9.350520 8.835493 28 C 10.292967 10.057096 3.777477 11.649490 11.439999 29 C 9.369731 8.619475 3.758539 10.646545 9.979853 30 C 10.414141 9.856159 4.267155 11.731518 11.230771 31 C 11.753730 11.065004 5.695684 13.054172 12.426687 32 H 2.755105 3.856969 4.315350 3.989154 4.830253 33 H 4.123338 4.468700 3.612762 5.446804 5.718625 34 H 2.909171 4.161244 4.713634 4.189133 5.156046 35 H 4.550906 3.809522 4.075186 5.572595 4.968490 36 H 3.362221 2.986495 5.339824 4.149027 3.837176 37 H 4.552821 4.616812 4.323538 5.521903 5.572778 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524321 3.870426 2.149189 40 H 2.154289 3.869942 8.651545 1.083857 3.414797 41 H 3.846535 2.167049 8.857359 3.404489 1.084607 42 H 3.347948 4.591113 7.109890 3.980610 5.090022 43 H 7.567313 8.279001 2.219688 8.921913 9.548424 44 H 5.483619 4.605679 7.994929 5.958339 5.140050 45 H 9.245786 9.484201 2.740928 10.618023 10.833705 46 H 7.274601 6.488010 2.666022 8.525478 7.850861 47 H 11.234327 11.094265 4.655302 12.600680 12.476545 48 H 9.697025 8.688899 4.628180 10.915263 10.011796 21 22 23 24 25 21 C 0.000000 22 C 6.853984 0.000000 23 C 4.711878 8.835077 0.000000 24 C 7.860223 2.536350 9.745358 0.000000 25 C 2.089820 7.649737 5.229710 8.000289 0.000000 26 C 8.956401 3.029933 11.059105 1.403614 9.169592 27 C 7.983208 3.768196 9.669893 1.403619 7.768589 28 C 10.003440 4.411563 12.148239 2.425142 10.004804 29 C 9.139070 4.951282 10.892421 2.426003 8.733066 30 C 10.088629 5.212552 12.075856 2.799652 9.808933 31 C 11.323977 6.617405 13.335202 4.228207 10.894797 32 H 4.797838 4.233774 4.857110 5.688928 5.924601 33 H 3.247299 3.775267 6.101368 4.631269 3.889945 34 H 2.645780 4.497512 5.139780 5.981714 4.132600 35 H 6.304792 4.871536 5.719349 4.864112 6.452118 36 H 5.961828 5.803187 4.322943 6.375267 6.415482 37 H 6.876175 4.697767 5.948902 5.370391 7.496875 38 H 3.671116 5.579683 5.075998 5.536528 3.129238 39 H 4.554449 7.206521 3.375028 7.309969 4.103380 40 H 4.637607 8.530742 2.164087 9.965441 5.932718 41 H 5.520004 9.390058 2.146722 9.746106 5.204132 42 H 1.080769 6.922518 4.803385 8.247787 3.149717 43 H 7.584389 1.081201 9.807967 2.945855 8.443404 44 H 3.135163 8.478633 5.778288 8.578887 1.081215 45 H 9.135380 2.738636 11.322594 2.164556 9.573057 46 H 7.325173 4.028999 8.748650 2.148144 7.001347 47 H 10.886303 5.076643 13.148503 3.409853 10.947127 48 H 9.441397 5.892843 11.027371 3.411068 8.806555 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810333 6.134391 8.076454 7.512753 8.386288 33 H 5.731806 4.911132 6.825720 6.150380 7.008242 34 H 7.024746 6.428103 8.244570 7.740971 8.563144 35 H 6.187781 4.660777 7.125644 5.841412 6.979740 36 H 7.661134 6.340315 8.715500 7.574345 8.680332 37 H 6.510394 5.573758 7.606911 6.818021 7.743759 38 H 6.874853 5.163852 7.721993 6.239865 7.448467 39 H 8.704054 6.881572 9.575418 7.946321 9.241482 40 H 11.149976 10.190636 12.375476 11.514706 12.545643 41 H 11.133058 9.363930 12.047888 10.426383 11.729315 42 H 9.279312 8.531154 10.408282 9.744963 10.622541 43 H 2.927580 4.311149 4.259461 5.312245 5.292638 44 H 9.750863 8.196833 10.477789 9.042822 10.155954 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323113 3.301014 0.000000 34 H 9.926092 2.578043 1.778474 0.000000 35 H 8.218996 3.061664 4.289499 4.727680 0.000000 36 H 9.955239 2.501202 4.743095 4.520058 1.775665 37 H 9.049619 2.483881 4.905983 4.855765 1.774300 38 H 8.613655 4.033235 2.566670 3.473944 3.486924 39 H 10.381231 4.310307 4.507690 4.621310 3.490957 40 H 13.895290 4.521079 6.125993 4.662538 6.452665 41 H 12.859429 5.808504 6.569962 6.159500 5.525929 42 H 11.905711 4.726886 3.641066 2.544243 6.711915 43 H 6.626664 5.172336 4.590743 5.263000 5.934255 44 H 11.147495 6.857700 4.779904 5.184216 7.047450 45 H 4.583085 6.842667 5.943467 7.047648 6.647629 46 H 4.597651 5.563014 4.412960 5.915859 3.817431 47 H 2.673696 8.957248 7.720628 9.090505 8.141767 48 H 2.673387 8.041576 6.637046 8.267138 6.066350 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983411 4.821882 0.000000 39 H 3.133837 4.672217 2.394668 0.000000 40 H 4.961186 6.180776 6.006827 4.954205 0.000000 41 H 4.505161 6.274349 4.731615 2.501101 4.303187 42 H 6.195781 7.016076 4.496710 5.224878 4.234230 43 H 6.849200 5.674914 6.556657 8.261222 9.376041 44 H 7.091666 8.242643 3.647985 4.460051 6.724186 45 H 7.970153 6.712372 7.409558 9.223221 11.207140 46 H 5.513631 4.974355 4.242920 5.854038 9.416270 47 H 9.700414 8.515547 8.757524 10.637811 13.290363 48 H 7.821834 7.237580 6.324791 7.910423 11.839955 41 42 43 44 45 41 H 0.000000 42 H 5.989780 0.000000 43 H 10.432951 7.587135 0.000000 44 H 5.409286 4.166865 9.274820 0.000000 45 H 11.589690 9.337797 2.281253 10.236692 0.000000 46 H 8.334645 7.935744 4.777580 7.401076 4.298872 47 H 13.105045 11.246559 4.716190 11.429271 2.459456 48 H 10.351870 10.136376 6.332086 8.995989 4.963540 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628040 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1766433313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1223844083 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3130 609. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001189 -0.000001809 -0.000001600 2 9 0.000000788 -0.000001184 0.000000935 3 9 -0.000000706 0.000000868 0.000002699 4 8 -0.000000655 0.000000759 0.000000409 5 7 0.000000443 -0.000000719 0.000002165 6 7 0.000000270 -0.000000143 -0.000001376 7 7 -0.000000148 0.000000138 0.000002616 8 7 0.000000262 -0.000000292 0.000003829 9 7 -0.000000807 0.000001235 -0.000003410 10 6 0.000000108 -0.000000085 0.000000771 11 6 0.000000150 -0.000000019 -0.000000551 12 6 0.000000519 -0.000000639 0.000001153 13 6 -0.000000137 0.000000351 0.000000963 14 6 -0.000000351 0.000000414 -0.000001325 15 6 0.000000418 -0.000000601 -0.000000888 16 6 0.000000206 -0.000000454 0.000001680 17 6 -0.000000899 0.000001115 0.000001419 18 6 0.000000351 -0.000000770 -0.000001886 19 6 0.000000115 -0.000000173 0.000001894 20 6 -0.000001045 0.000001299 0.000002050 21 6 0.000000748 -0.000000852 0.000003194 22 6 0.000001256 -0.000001521 -0.000001869 23 6 -0.000000436 0.000000781 0.000002005 24 6 0.000000304 -0.000000321 -0.000002164 25 6 -0.000000400 0.000000131 0.000004066 26 6 0.000000690 -0.000000762 -0.000002818 27 6 -0.000000403 0.000000657 -0.000002028 28 6 0.000000251 -0.000000436 -0.000003021 29 6 -0.000000640 0.000000953 -0.000002149 30 6 -0.000000277 0.000000530 -0.000002910 31 6 -0.000000665 0.000000897 -0.000003086 32 1 0.000000540 -0.000000738 -0.000000575 33 1 0.000000530 -0.000000768 0.000000900 34 1 0.000000884 -0.000001402 0.000001080 35 1 -0.000000732 0.000001087 -0.000001304 36 1 -0.000000592 0.000000836 -0.000000900 37 1 -0.000000230 0.000000365 -0.000002076 38 1 -0.000000592 0.000000852 0.000001318 39 1 -0.000001112 0.000001610 0.000001371 40 1 0.000000447 -0.000000686 0.000002015 41 1 -0.000001463 0.000001995 0.000002286 42 1 0.000000953 -0.000001498 0.000003158 43 1 0.000001582 -0.000002082 -0.000002232 44 1 -0.000000553 0.000000668 0.000004236 45 1 0.000001038 -0.000001458 -0.000003019 46 1 -0.000000625 0.000000949 -0.000001428 47 1 0.000000583 -0.000000748 -0.000003583 48 1 -0.000001154 0.000001669 -0.000002010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004236 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000053 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= 5.28D-11 DEPred=-2.01D-11 R=-2.63D+00 Trust test=-2.63D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-5.00177460D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -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 0.000352 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.066075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632943 2.627155 2 9 0 -3.562639 -1.018297 1.751376 3 9 0 -6.953624 -0.906244 -1.480871 4 8 0 -0.769911 0.275694 -1.203502 5 7 0 -2.138924 1.986191 0.764064 6 7 0 1.556360 -1.068373 0.257616 7 7 0 -1.855370 2.696708 -0.349274 8 7 0 -3.726525 3.486170 0.631544 9 7 0 8.613710 0.927803 -1.745943 10 6 0 -1.497853 -0.216118 -0.101707 11 6 0 -0.873063 -1.582487 0.305142 12 6 0 -1.381958 0.793741 1.068168 13 6 0 -2.971754 -0.418653 -0.466330 14 6 0 -0.802277 -2.536202 -0.888775 15 6 0 0.489345 -1.405885 0.914311 16 6 0 -3.934341 -0.803526 0.467705 17 6 0 -3.417787 -0.208118 -1.772174 18 6 0 2.655954 -0.964160 1.077936 19 6 0 -5.274489 -0.974040 0.158773 20 6 0 -4.752340 -0.368044 -2.134217 21 6 0 -3.261057 2.458901 1.325334 22 6 0 2.411908 -1.233603 2.402321 23 6 0 -5.660345 -0.748613 -1.156060 24 6 0 3.943096 -0.572114 0.491572 25 6 0 -2.836242 3.584666 -0.383329 26 6 0 5.139611 -0.645045 1.221756 27 6 0 3.982970 -0.109276 -0.832942 28 6 0 6.342526 -0.258822 0.652487 29 6 0 5.180501 0.278107 -1.414062 30 6 0 6.367928 0.206292 -0.671321 31 6 0 7.605661 0.603774 -1.263599 32 1 0 -1.531025 -2.008848 1.069244 33 1 0 -0.331466 1.063775 1.198720 34 1 0 -1.765582 0.383496 2.000906 35 1 0 -0.133811 -2.135220 -1.652081 36 1 0 -1.794027 -2.674826 -1.327281 37 1 0 -0.424466 -3.511221 -0.570284 38 1 0 -0.985478 1.225338 -1.277969 39 1 0 -2.686382 0.083307 -2.517776 40 1 0 -5.988713 -1.269640 0.918543 41 1 0 -5.088783 -0.202658 -3.151972 42 1 0 -3.687164 2.036041 2.224046 43 1 0 3.095208 -1.209250 3.239879 44 1 0 -2.900702 4.328097 -1.165749 45 1 0 5.137241 -1.017455 2.241140 46 1 0 3.057522 -0.055948 -1.396245 47 1 0 7.264154 -0.319573 1.222252 48 1 0 5.204161 0.637916 -2.437749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454871 0.000000 3 F 8.771106 4.686017 0.000000 4 O 4.545667 4.266737 6.301763 0.000000 5 N 4.998365 3.468240 6.048739 2.944710 0.000000 6 N 2.562171 5.332727 8.687258 3.058254 4.820993 7 N 5.869819 4.596602 6.344602 2.787335 1.350837 8 N 7.094588 4.644470 5.845491 4.734566 2.188144 9 N 9.345230 12.817254 15.677240 9.421880 11.092316 10 C 3.815794 2.888035 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373411 2.395722 3.814246 12 C 3.593758 2.916440 6.358538 2.409037 1.444788 13 C 4.998385 2.372116 4.137913 2.423562 2.826791 14 C 3.952732 4.110234 6.391119 2.829639 4.997053 15 C 1.749183 4.155656 7.834815 2.983047 4.293781 16 C 5.235002 1.353550 3.594936 3.737816 3.330746 17 C 6.233256 3.618393 3.615851 2.751129 3.589287 18 C 2.536736 6.255185 9.944587 4.298691 5.638611 19 C 6.554716 2.338541 2.347876 4.869174 4.354436 20 C 7.394375 4.115342 2.358425 4.140093 4.557674 21 C 5.884012 3.516158 5.730099 4.167399 1.340768 22 C 1.712529 6.013759 10.143940 5.040229 5.810424 23 C 7.505943 3.595314 1.342728 4.996779 4.854527 24 C 3.975737 7.623794 11.078839 5.079812 6.603798 25 C 7.016597 5.125611 6.190777 3.986440 2.087555 26 C 4.702764 8.726337 12.394302 6.453842 7.753061 27 C 4.966843 8.027529 10.984719 4.782822 6.664758 28 C 6.077139 9.994831 13.481764 7.370018 8.774254 29 C 6.285550 9.388458 12.191970 5.954136 7.825329 30 C 6.759510 10.294912 13.392417 7.157986 8.808797 31 C 8.184057 11.681271 14.638993 8.382210 10.048853 32 H 2.797430 2.360921 6.092897 3.311163 4.052531 33 H 3.241609 3.883418 7.410409 2.565926 2.075255 34 H 3.293336 2.292750 6.379810 3.357263 2.058590 35 H 4.400719 4.958618 6.931777 2.533446 5.181145 36 H 4.822398 3.917933 5.456456 3.125652 5.120327 37 H 3.893438 4.631728 7.088369 3.854999 5.911124 38 H 5.145180 4.566463 6.340629 0.976647 2.465610 39 H 6.426978 4.495221 4.501526 2.331778 3.832904 40 H 6.972896 2.577328 2.611570 5.841835 5.044321 41 H 8.347082 5.199730 2.601008 4.762143 5.369177 42 H 5.780792 3.093203 5.749192 4.832937 2.128633 43 H 2.449401 6.824883 11.106588 6.073535 6.613368 44 H 7.958286 6.126313 6.627504 4.578610 3.128740 45 H 4.435312 8.713655 12.651275 6.959328 8.009134 46 H 4.893346 7.393251 10.047547 3.846606 5.986679 47 H 6.780768 10.862211 14.484345 8.413371 9.692490 48 H 7.109452 9.856398 12.292753 6.110982 8.123445 6 7 8 9 10 6 N 0.000000 7 N 5.117035 0.000000 8 N 6.985167 2.255322 0.000000 9 N 7.602970 10.708937 12.824940 0.000000 10 C 3.191186 2.945108 4.383101 10.308044 0.000000 11 C 2.483681 4.438996 5.825810 10.025336 1.556551 12 C 3.571859 2.419616 3.596777 10.385113 1.549792 13 C 4.631420 3.311418 4.125851 11.733428 1.531781 14 C 3.005313 5.365017 6.865242 10.069503 2.546780 15 C 1.297569 4.891380 6.464188 8.861623 2.529189 16 C 5.501098 4.152254 4.297851 12.858901 2.570166 17 C 5.440792 3.592187 4.418251 12.085029 2.544930 18 C 1.375824 5.982551 7.793634 6.859204 4.382378 19 C 6.832216 5.042111 4.744806 14.146626 3.860735 20 C 6.783142 4.579428 4.853524 13.434331 3.840034 21 C 6.065409 2.199277 1.324118 12.360707 3.507287 22 C 2.314956 6.420924 7.943064 7.768019 4.753069 23 C 7.360812 5.196054 4.986840 14.384261 4.326840 24 C 2.448983 6.709279 8.678269 5.391740 5.484765 25 C 6.430904 1.323533 1.353614 11.832879 4.039376 26 C 3.734763 7.909816 9.799165 4.832231 6.781700 27 C 2.828006 6.495666 8.631816 4.832480 5.530420 28 C 4.870183 8.771783 10.742960 3.509818 7.876686 29 C 4.212115 7.515775 9.685622 3.509868 6.823998 30 C 5.063485 8.598168 10.693598 2.592090 7.897683 31 C 6.457880 9.732803 11.845599 1.163535 9.213913 32 H 3.327940 4.925408 5.933551 10.929998 2.141519 33 H 2.999270 2.717542 4.209051 9.418370 2.165571 34 H 4.022721 3.298841 3.917529 11.048296 2.202770 35 H 2.764377 5.292314 7.051422 9.268767 2.819082 36 H 4.039515 5.460186 6.747548 11.021579 2.763149 37 H 3.252168 6.374536 7.830163 10.137837 3.497059 38 H 3.752342 1.945280 4.033725 9.615192 1.929745 39 H 5.199041 3.496119 4.751798 11.357860 2.709178 40 H 7.576640 5.867180 5.274238 15.005299 4.724261 41 H 7.518822 5.168791 5.456939 13.820751 4.711589 42 H 6.403029 3.227062 2.154179 12.973069 3.908252 43 H 3.358837 7.255807 8.682535 7.738170 5.766170 44 H 7.142357 2.102566 2.149672 12.019996 4.873404 45 H 4.093858 8.330778 10.071732 5.636195 7.082059 46 H 2.452295 5.727981 7.917185 5.653431 4.738452 47 H 5.836963 9.733106 11.645928 3.491050 8.862073 48 H 4.845913 7.644431 9.863583 3.491082 7.148669 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905659 3.060899 0.000000 15 C 1.502808 2.892024 3.854868 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827797 4.486791 17 C 3.560863 3.635363 1.395886 3.611268 4.890555 18 C 3.665174 4.403980 5.861179 4.277689 2.217225 19 C 4.445693 4.370795 2.449857 4.851637 5.829161 20 C 4.740689 4.792127 2.440265 4.674936 6.151902 21 C 4.803761 2.523867 3.402069 5.991571 5.401021 22 C 3.912916 4.503721 6.154439 4.781115 2.437232 23 C 5.074300 5.062672 2.795197 5.183410 6.522050 24 C 4.924530 5.527588 6.982570 5.318042 3.578027 25 C 5.570236 3.465695 4.006472 6.469738 6.135878 26 C 6.153960 6.680161 8.288252 6.583072 4.722115 27 C 5.200639 5.762995 6.971248 5.365788 4.115763 28 C 7.344213 7.806941 9.382596 7.655727 5.970262 29 C 6.562249 7.035141 8.236682 6.632488 5.501281 30 C 7.522311 7.964398 9.362811 7.679869 6.298498 31 C 8.895473 9.287116 10.656580 8.982949 7.708695 32 H 1.094783 2.806551 2.638637 2.154765 2.114111 33 H 2.845085 1.092472 3.455590 4.187975 2.617984 34 H 2.745413 1.088793 2.861039 4.219342 3.076893 35 H 2.163962 4.187653 3.522290 1.090995 2.739822 36 H 2.169374 4.235438 2.686744 1.093193 3.442199 37 H 2.165093 4.704680 4.007924 1.093087 2.733407 38 H 3.225331 2.418228 2.703101 3.786056 3.728878 39 H 3.745913 3.881396 2.131157 3.614598 4.907358 40 H 5.161784 5.049963 3.426966 5.636461 6.479493 41 H 5.623865 5.704642 3.426534 5.379742 7.006991 42 H 4.969417 2.862401 3.711531 6.238400 5.568258 43 H 4.949662 5.364076 7.153254 5.830692 3.498206 44 H 6.419489 4.448442 4.798528 7.183224 6.978368 45 H 6.339646 6.867041 8.569992 6.883374 4.849154 46 H 4.546927 5.148232 6.111339 4.615976 3.708980 47 H 8.285550 8.718857 10.374726 8.627699 6.868256 48 H 7.027539 7.462754 8.476344 6.967901 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620436 6.751670 0.000000 19 C 1.385825 2.786133 7.983538 0.000000 20 C 2.762022 1.392007 8.096671 2.428512 0.000000 21 C 3.439806 4.090490 6.840289 4.147271 4.709993 22 C 6.648502 7.243160 1.373373 8.011341 8.523838 23 C 2.370384 2.387634 8.613827 1.388700 1.387839 24 C 7.880872 7.709711 1.467739 9.232344 9.085539 25 C 4.602859 4.080723 7.279514 5.198147 4.728737 26 C 9.106608 9.076539 2.508201 10.473378 10.449400 27 C 8.053414 7.460772 2.478558 9.350501 8.835491 28 C 10.292951 10.057100 3.777476 11.649478 11.440004 29 C 9.369702 8.619467 3.758539 10.646525 9.979852 30 C 10.414118 9.856156 4.267154 11.731501 11.230773 31 C 11.753704 11.065000 5.695683 13.054153 12.426688 32 H 2.755100 3.856961 4.315350 3.989149 4.830244 33 H 4.123337 4.468702 3.612725 5.446803 5.718627 34 H 2.909165 4.161240 4.713600 4.189127 5.156042 35 H 4.550927 3.809546 4.075188 5.572621 4.968518 36 H 3.362244 2.986498 5.339829 4.149054 3.837187 37 H 4.552830 4.616816 4.323556 5.521914 5.572785 38 H 3.982394 2.866211 4.858416 5.029623 4.178669 39 H 3.355141 1.084345 6.524330 3.870426 2.149190 40 H 2.154289 3.869942 8.651531 1.083857 3.414797 41 H 3.846536 2.167049 8.857367 3.404489 1.084607 42 H 3.347980 4.591143 7.109847 3.980646 5.090057 43 H 7.567306 8.279011 2.219687 8.921904 9.548431 44 H 5.483625 4.605690 7.994906 5.958346 5.140062 45 H 9.245780 9.484209 2.740926 10.618016 10.833711 46 H 7.274568 6.487997 2.666023 8.525455 7.850856 47 H 11.234316 11.094272 4.655301 12.600670 12.476552 48 H 9.696992 8.688886 4.628180 10.915239 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853978 0.000000 23 C 4.711905 8.835075 0.000000 24 C 7.860155 2.536349 9.745354 0.000000 25 C 2.089819 7.649747 5.229721 8.000231 0.000000 26 C 8.956362 3.029933 11.059104 1.403614 9.169568 27 C 7.983082 3.768192 9.669885 1.403619 7.768462 28 C 10.003376 4.411562 12.148237 2.425141 10.004753 29 C 9.138930 4.951278 10.892413 2.426002 8.732921 30 C 10.088519 5.212548 12.075850 2.799651 9.808827 31 C 11.323852 6.617401 13.335195 4.228205 10.894674 32 H 4.797851 4.233772 4.857103 5.688929 5.924606 33 H 3.247293 3.775275 6.101368 4.631206 3.889945 34 H 2.645779 4.497507 5.139775 5.981663 4.132599 35 H 6.304808 4.871526 5.719379 4.864126 6.452128 36 H 5.961853 5.803183 4.322965 6.375280 6.415489 37 H 6.876188 4.697759 5.948913 5.370427 7.496881 38 H 3.671120 5.579709 5.075996 5.536511 3.129239 39 H 4.554469 7.206536 3.375028 7.309975 4.103394 40 H 4.637629 8.530729 2.164087 9.965425 5.932726 41 H 5.520031 9.390068 2.146722 9.746115 5.204147 42 H 1.080769 6.922502 4.803422 8.247716 3.149716 43 H 7.584386 1.081201 9.807964 2.945852 8.443421 44 H 3.135163 8.478647 5.778297 8.578832 1.081215 45 H 9.135380 2.738639 11.322593 2.164555 9.573076 46 H 7.325019 4.028994 8.748639 2.148145 7.001180 47 H 10.886257 5.076643 13.148502 3.409852 10.947098 48 H 9.441223 5.892838 11.027361 3.411068 8.806364 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134397 8.076453 7.512759 8.386290 33 H 5.731777 4.911013 6.825672 6.150258 7.008152 34 H 7.024718 6.428014 8.244527 7.740877 8.563071 35 H 6.187773 4.660828 7.125647 5.841464 6.979768 36 H 7.661131 6.340355 8.715506 7.574389 8.680358 37 H 6.510401 5.573842 7.606934 6.818109 7.743818 38 H 6.874857 5.163788 7.721983 6.239796 7.448426 39 H 8.704065 6.881570 9.575427 7.946318 9.241485 40 H 11.149962 10.190614 12.375460 11.514682 12.545622 41 H 11.133069 9.363937 12.047900 10.426392 11.729326 42 H 9.279265 8.531033 10.408212 9.744827 10.622429 43 H 2.927581 4.311141 4.259458 5.312235 5.292630 44 H 9.750843 8.196705 10.477742 9.042672 10.155847 45 H 1.085283 3.406921 2.133554 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323016 3.301018 0.000000 34 H 9.926012 2.578046 1.778475 0.000000 35 H 8.219028 3.061664 4.289487 4.727676 0.000000 36 H 9.955270 2.501205 4.743090 4.520063 1.775665 37 H 9.049685 2.483878 4.905977 4.855763 1.774301 38 H 8.613606 4.033235 2.566675 3.473943 3.486925 39 H 10.381233 4.310298 4.507692 4.621306 3.490975 40 H 13.895267 4.521075 6.125992 4.662532 6.452691 41 H 12.859440 5.808496 6.569965 6.159496 5.525958 42 H 11.905585 4.726905 3.641059 2.544244 6.711937 43 H 6.626655 5.172335 4.590758 5.263000 5.934244 44 H 11.147368 6.857703 4.779904 5.184215 7.047459 45 H 4.583086 6.842659 5.943477 7.047649 6.647598 46 H 4.597651 5.563023 4.412807 5.915749 3.817516 47 H 2.673696 8.957245 7.720599 9.090475 8.141759 48 H 2.673387 8.041585 6.636899 8.267025 6.066424 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983398 4.821881 0.000000 39 H 3.133827 4.672218 2.394668 0.000000 40 H 4.961217 6.180788 6.006825 4.954205 0.000000 41 H 4.505167 6.274357 4.731614 2.501102 4.303187 42 H 6.195818 7.016096 4.496716 5.224903 4.234264 43 H 6.849195 5.674902 6.556688 8.261239 9.376026 44 H 7.091668 8.242647 3.647985 4.460062 6.724192 45 H 7.970131 6.712344 7.409584 9.223234 11.207129 46 H 5.513692 4.974471 4.242821 5.854029 9.416245 47 H 9.700411 8.515555 8.757526 10.637823 13.290348 48 H 7.821894 7.237693 6.324696 7.910415 11.839929 41 42 43 44 45 41 H 0.000000 42 H 5.989814 0.000000 43 H 10.432961 7.587121 0.000000 44 H 5.409300 4.166864 9.274842 0.000000 45 H 11.589699 9.337787 2.281264 10.236716 0.000000 46 H 8.334650 7.935599 4.777570 7.400907 4.298872 47 H 13.105058 11.246505 4.716191 11.429247 2.459457 48 H 10.351878 10.136210 6.332075 8.995789 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865691 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1773609656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1231021246 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2445 932. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1538 434. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001324 -0.000001647 -0.000001178 2 9 0.000000895 -0.000001231 0.000001150 3 9 -0.000000632 0.000000901 0.000002675 4 8 -0.000000451 0.000000757 0.000000719 5 7 0.000000223 -0.000000332 0.000002535 6 7 0.000000007 -0.000000198 -0.000001439 7 7 -0.000000224 0.000000292 0.000002717 8 7 0.000000259 -0.000000663 0.000004344 9 7 -0.000000828 0.000001210 -0.000003380 10 6 -0.000000182 0.000000168 0.000000417 11 6 0.000000201 -0.000000465 -0.000000701 12 6 0.000000501 -0.000000842 0.000001266 13 6 -0.000000258 0.000000162 0.000001314 14 6 -0.000000410 0.000000733 -0.000001195 15 6 0.000000502 -0.000000613 -0.000001367 16 6 0.000000265 -0.000000263 0.000000971 17 6 -0.000000740 0.000001114 0.000001551 18 6 0.000000723 -0.000000608 -0.000001817 19 6 0.000000044 -0.000000182 0.000001798 20 6 -0.000000910 0.000001379 0.000001976 21 6 0.000000434 -0.000001012 0.000003147 22 6 0.000001018 -0.000001621 -0.000001944 23 6 -0.000000617 0.000000576 0.000002389 24 6 0.000000180 -0.000000264 -0.000002220 25 6 0.000000039 0.000000265 0.000003298 26 6 0.000000474 -0.000000763 -0.000002768 27 6 -0.000000365 0.000000481 -0.000001783 28 6 0.000000380 -0.000000303 -0.000003210 29 6 -0.000000662 0.000000986 -0.000002274 30 6 -0.000000310 0.000000476 -0.000002735 31 6 -0.000000510 0.000000896 -0.000003178 32 1 0.000000522 -0.000000731 -0.000000570 33 1 0.000000587 -0.000000847 0.000000863 34 1 0.000001006 -0.000001287 0.000001121 35 1 -0.000000754 0.000001051 -0.000001314 36 1 -0.000000572 0.000000841 -0.000000879 37 1 -0.000000207 0.000000343 -0.000002086 38 1 -0.000000609 0.000000786 0.000001277 39 1 -0.000001229 0.000001609 0.000001309 40 1 0.000000466 -0.000000680 0.000001980 41 1 -0.000001463 0.000002010 0.000002263 42 1 0.000001109 -0.000001532 0.000003014 43 1 0.000001495 -0.000002141 -0.000002204 44 1 -0.000000622 0.000000788 0.000004215 45 1 0.000001104 -0.000001407 -0.000003079 46 1 -0.000000665 0.000000923 -0.000001453 47 1 0.000000592 -0.000000735 -0.000003569 48 1 -0.000001129 0.000001618 -0.000001968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004344 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000059 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= -5.50D-11 DEPred=-3.07D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-6.41335936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46988 0.53012 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 -0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 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-0.00161 D96 3.13993 -0.00000 -0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 -0.00000 -0.00000 0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13173 -0.00000 -0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 -0.00000 0.00000 -0.00000 0.02244 D103 0.00784 -0.00000 -0.00000 0.00000 -0.00000 0.00783 D104 -3.12118 0.00000 -0.00000 0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D107 -0.00617 0.00000 0.00000 -0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 -0.00000 0.00000 3.13905 D109 -0.00426 -0.00000 0.00000 -0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 -0.00000 0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 -0.00000 0.00000 -0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.821082D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632904 2.627161 2 9 0 -3.562646 -1.018315 1.751365 3 9 0 -6.953611 -0.906260 -1.480902 4 8 0 -0.769908 0.275723 -1.203482 5 7 0 -2.138949 1.986192 0.764090 6 7 0 1.556367 -1.068365 0.257616 7 7 0 -1.855391 2.696723 -0.349237 8 7 0 -3.726570 3.486149 0.631564 9 7 0 8.613730 0.927735 -1.745970 10 6 0 -1.497855 -0.216104 -0.101696 11 6 0 -0.873058 -1.582472 0.305144 12 6 0 -1.381974 0.793746 1.068188 13 6 0 -2.971751 -0.418646 -0.466331 14 6 0 -0.802267 -2.536178 -0.888780 15 6 0 0.489350 -1.405867 0.914313 16 6 0 -3.934342 -0.803536 0.467695 17 6 0 -3.417778 -0.208103 -1.772175 18 6 0 2.655959 -0.964144 1.077936 19 6 0 -5.274487 -0.974058 0.158752 20 6 0 -4.752327 -0.368035 -2.134228 21 6 0 -3.261097 2.458879 1.325349 22 6 0 2.411910 -1.233571 2.402324 23 6 0 -5.660336 -0.748622 -1.156081 24 6 0 3.943105 -0.572113 0.491569 25 6 0 -2.836275 3.584668 -0.383297 26 6 0 5.139614 -0.645014 1.221762 27 6 0 3.982986 -0.109320 -0.832961 28 6 0 6.342533 -0.258808 0.652487 29 6 0 5.180519 0.278045 -1.414087 30 6 0 6.367942 0.206259 -0.671336 31 6 0 7.605678 0.603722 -1.263621 32 1 0 -1.531017 -2.008843 1.069242 33 1 0 -0.331485 1.063788 1.198747 34 1 0 -1.765599 0.383490 2.000921 35 1 0 -0.133806 -2.135185 -1.652086 36 1 0 -1.794017 -2.674807 -1.327284 37 1 0 -0.424447 -3.511196 -0.570298 38 1 0 -0.985481 1.225366 -1.277942 39 1 0 -2.686371 0.083336 -2.517770 40 1 0 -5.988713 -1.269671 0.918516 41 1 0 -5.088765 -0.202642 -3.151983 42 1 0 -3.687210 2.036004 2.224052 43 1 0 3.095208 -1.209211 3.239883 44 1 0 -2.900736 4.328107 -1.165710 45 1 0 5.137241 -1.017388 2.241160 46 1 0 3.057541 -0.056015 -1.396272 47 1 0 7.264157 -0.319537 1.222260 48 1 0 5.204185 0.637819 -2.437787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545649 4.266736 6.301764 0.000000 5 N 4.998346 3.468239 6.048738 2.944710 0.000000 6 N 2.562172 5.332737 8.687257 3.058256 4.821016 7 N 5.869797 4.596603 6.344604 2.787337 1.350837 8 N 7.094570 4.644461 5.845473 4.734562 2.188144 9 N 9.345231 12.817277 15.677241 9.421893 11.092378 10 C 3.815783 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395721 3.814247 12 C 3.593739 2.916440 6.358539 2.409037 1.444788 13 C 4.998381 2.372116 4.137913 2.423563 2.826790 14 C 3.952742 4.110227 6.391109 2.829642 4.997052 15 C 1.749184 4.155661 7.834815 2.983040 4.293785 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233251 3.618393 3.615851 2.751130 3.589286 18 C 2.536736 6.255197 9.944589 4.298686 5.638629 19 C 6.554719 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557672 21 C 5.883996 3.516148 5.730085 4.167395 1.340768 22 C 1.712529 6.013767 10.143942 5.040215 5.810422 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623809 11.078840 5.079814 6.603830 25 C 7.016576 5.125607 6.190770 3.986439 2.087555 26 C 4.702765 8.726349 12.394303 6.453837 7.753077 27 C 4.966844 8.027550 10.984720 4.782838 6.664820 28 C 6.077139 9.994846 13.481765 7.370017 8.774282 29 C 6.285551 9.388481 12.191971 5.954153 7.825397 30 C 6.759512 10.294932 13.392418 7.157996 8.808848 31 C 8.184059 11.681293 14.638994 8.382222 10.048911 32 H 2.797433 2.360922 6.092901 3.311163 4.052530 33 H 3.241585 3.883418 7.410409 2.565924 2.075255 34 H 3.293321 2.292752 6.379813 3.357263 2.058590 35 H 4.400729 4.958611 6.931760 2.533446 5.181144 36 H 4.822405 3.917920 5.456443 3.125661 5.120326 37 H 3.893455 4.631724 7.088362 3.855000 5.911124 38 H 5.145159 4.566463 6.340630 0.976646 2.465611 39 H 6.426971 4.495221 4.501525 2.331781 3.832903 40 H 6.972901 2.577328 2.611570 5.841835 5.044320 41 H 8.347079 5.199730 2.601008 4.762145 5.369175 42 H 5.780780 3.093188 5.749172 4.832931 2.128633 43 H 2.449400 6.824892 11.106591 6.073520 6.613362 44 H 7.958265 6.126310 6.627499 4.578610 3.128740 45 H 4.435313 8.713663 12.651276 6.959317 8.009130 46 H 4.893347 7.393275 10.047549 3.846633 5.986760 47 H 6.780769 10.862223 14.484345 8.413368 9.692508 48 H 7.109453 9.856424 12.292754 6.111007 8.123531 6 7 8 9 10 6 N 0.000000 7 N 5.117055 0.000000 8 N 6.985188 2.255322 0.000000 9 N 7.602970 10.708999 12.825021 0.000000 10 C 3.191195 2.945110 4.383095 10.308063 0.000000 11 C 2.483680 4.438999 5.825805 10.025335 1.556552 12 C 3.571881 2.419616 3.596777 10.385160 1.549792 13 C 4.631424 3.311420 4.125839 11.733439 1.531781 14 C 3.005304 5.365019 6.865232 10.069482 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501104 4.152256 4.297838 12.858916 2.570165 17 C 5.440792 3.592189 4.418236 12.085032 2.544930 18 C 1.375824 5.982563 7.793654 6.859204 4.382382 19 C 6.832220 5.042113 4.744791 14.146637 3.860735 20 C 6.783141 4.579430 4.853505 13.434331 3.840033 21 C 6.065432 2.199277 1.324117 12.360781 3.507280 22 C 2.314956 6.420916 7.943065 7.768021 4.753064 23 C 7.360813 5.196057 4.986823 14.384265 4.326840 24 C 2.448983 6.709306 8.678306 5.391741 5.484774 25 C 6.430924 1.323533 1.353615 11.832953 4.039373 26 C 3.734765 7.909826 9.799187 4.832231 6.781704 27 C 2.828004 6.495730 8.631887 4.832480 5.530440 28 C 4.870184 8.771805 10.742997 3.509818 7.876693 29 C 4.212113 7.515846 9.685704 3.509869 6.824019 30 C 5.063484 8.598218 10.693662 2.592090 7.897699 31 C 6.457879 9.732861 11.845673 1.163535 9.213930 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999298 2.717540 4.209053 9.418426 2.165571 34 H 4.022742 3.298842 3.917529 11.048343 2.202771 35 H 2.764372 5.292316 7.051412 9.268748 2.819080 36 H 4.039509 5.460191 6.747535 11.021561 2.763150 37 H 3.252151 6.374538 7.830155 10.137798 3.497059 38 H 3.752350 1.945283 4.033723 9.615222 1.929745 39 H 5.199039 3.496121 4.751784 11.357859 2.709179 40 H 7.576644 5.867183 5.274225 15.005313 4.724261 41 H 7.518818 5.168793 5.456920 13.820745 4.711589 42 H 6.403052 3.227062 2.154179 12.973143 3.908244 43 H 3.358837 7.255794 8.682534 7.738175 5.766164 44 H 7.142376 2.102567 2.149672 12.020073 4.873403 45 H 4.093861 8.330766 10.071732 5.636195 7.082057 46 H 2.452290 5.728067 7.917273 5.653431 4.738480 47 H 5.836964 9.733118 11.645954 3.491050 8.862077 48 H 4.845909 7.644523 9.863685 3.491083 7.148695 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060893 0.000000 15 C 1.502808 2.892029 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827789 4.486794 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403996 5.861182 4.277685 2.217225 19 C 4.445692 4.370796 2.449857 4.851628 5.829163 20 C 4.740688 4.792127 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402057 5.991562 5.401024 22 C 3.912916 4.503720 6.154437 4.781118 2.437232 23 C 5.074300 5.062672 2.795197 5.183400 6.522050 24 C 4.924530 5.527615 6.982575 5.318032 3.578027 25 C 5.570235 3.465695 4.006467 6.469734 6.135879 26 C 6.153962 6.680175 8.288254 6.583073 4.722116 27 C 5.200636 5.763045 6.971260 5.365762 4.115761 28 C 7.344214 7.806964 9.382600 7.655722 5.970263 29 C 6.562246 7.035194 8.236695 6.632460 5.501279 30 C 7.522310 7.964439 9.362820 7.679852 6.298498 31 C 8.895472 9.287160 10.656591 8.982929 7.708695 32 H 1.094783 2.806549 2.638640 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187978 2.617990 34 H 2.745415 1.088793 2.861042 4.219342 3.076900 35 H 2.163962 4.187655 3.522280 1.090995 2.739823 36 H 2.169374 4.235437 2.686738 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786057 3.728873 39 H 3.745913 3.881396 2.131158 3.614597 4.907355 40 H 5.161783 5.049964 3.426966 5.636451 6.479496 41 H 5.623865 5.704642 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711515 6.238386 5.568262 43 H 4.949662 5.364071 7.153252 5.830696 3.498206 44 H 6.419489 4.448443 4.798525 7.183221 6.978369 45 H 6.339650 6.867040 8.569991 6.883386 4.849157 46 H 4.546922 5.148297 6.111355 4.615938 3.708977 47 H 8.285552 8.718872 10.374728 8.627699 6.868257 48 H 7.027534 7.462819 8.476361 6.967865 6.135381 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620443 6.751668 0.000000 19 C 1.385825 2.786133 7.983544 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439794 4.090477 6.840311 4.147257 4.709977 22 C 6.648506 7.243155 1.373373 8.011345 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880881 7.709710 1.467739 9.232351 9.085537 25 C 4.602855 4.080716 7.279528 5.198142 4.728729 26 C 9.106615 9.076537 2.508201 10.473383 10.449397 27 C 8.053429 7.460776 2.478558 9.350511 8.835492 28 C 10.292960 10.057098 3.777476 11.649485 11.440001 29 C 9.369718 8.619471 3.758539 10.646536 9.979853 30 C 10.414131 9.856158 4.267155 11.731510 11.230772 31 C 11.753718 11.065002 5.695683 13.054163 12.426688 32 H 2.755103 3.856965 4.315350 3.989152 4.830249 33 H 4.123338 4.468701 3.612745 5.446804 5.718626 34 H 2.909168 4.161242 4.713619 4.189130 5.156044 35 H 4.550915 3.809533 4.075187 5.572607 4.968503 36 H 3.362231 2.986496 5.339826 4.149039 3.837181 37 H 4.552825 4.616814 4.323546 5.521908 5.572781 38 H 3.982395 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651539 1.083857 3.414797 41 H 3.846536 2.167049 8.857362 3.404489 1.084607 42 H 3.347962 4.591126 7.109871 3.980626 5.090037 43 H 7.567310 8.279006 2.219687 8.921909 9.548427 44 H 5.483622 4.605684 7.994919 5.958342 5.140055 45 H 9.245784 9.484205 2.740927 10.618021 10.833708 46 H 7.274585 6.488004 2.666022 8.525467 7.850859 47 H 11.234322 11.094269 4.655302 12.600676 12.476548 48 H 9.697010 8.688893 4.628180 10.915252 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711890 8.835076 0.000000 24 C 7.860192 2.536349 9.745356 0.000000 25 C 2.089819 7.649742 5.229715 8.000263 0.000000 26 C 8.956385 3.029933 11.059105 1.403614 9.169582 27 C 7.983150 3.768194 9.669889 1.403619 7.768530 28 C 10.003413 4.411562 12.148238 2.425141 10.004782 29 C 9.139006 4.951280 10.892417 2.426003 8.732999 30 C 10.088579 5.212550 12.075853 2.799651 9.808885 31 C 11.323921 6.617403 13.335199 4.228206 10.894742 32 H 4.797844 4.233773 4.857107 5.688929 5.924604 33 H 3.247296 3.775271 6.101368 4.631241 3.889945 34 H 2.645779 4.497510 5.139778 5.981691 4.132600 35 H 6.304799 4.871531 5.719363 4.864118 6.452123 36 H 5.961839 5.803185 4.322953 6.375273 6.415485 37 H 6.876181 4.697763 5.948907 5.370407 7.496878 38 H 3.671118 5.579695 5.075997 5.536520 3.129238 39 H 4.554458 7.206528 3.375028 7.309972 4.103386 40 H 4.637616 8.530736 2.164087 9.965434 5.932722 41 H 5.520016 9.390063 2.146722 9.746110 5.204139 42 H 1.080769 6.922511 4.803401 8.247755 3.149717 43 H 7.584388 1.081201 9.807966 2.945854 8.443412 44 H 3.135163 8.478640 5.778292 8.578862 1.081215 45 H 9.135382 2.738637 11.322594 2.164555 9.573068 46 H 7.325101 4.028997 8.748644 2.148144 7.001269 47 H 10.886284 5.076643 13.148503 3.409853 10.947116 48 H 9.441316 5.892841 11.027366 3.411068 8.806466 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810332 6.134394 8.076453 7.512756 8.386289 33 H 5.731794 4.911077 6.825700 6.150324 7.008202 34 H 7.024734 6.428062 8.244551 7.740928 8.563111 35 H 6.187776 4.660801 7.125645 5.841436 6.979753 36 H 7.661132 6.340334 8.715502 7.574366 8.680344 37 H 6.510396 5.573797 7.606920 6.818062 7.743786 38 H 6.874856 5.163822 7.721989 6.239833 7.448448 39 H 8.704059 6.881571 9.575422 7.946320 9.241483 40 H 11.149970 10.190626 12.375469 11.514695 12.545633 41 H 11.133063 9.363933 12.047893 10.426387 11.729320 42 H 9.279292 8.531098 10.408252 9.744901 10.622491 43 H 2.927580 4.311145 4.259460 5.312240 5.292634 44 H 9.750856 8.196774 10.477769 9.042753 10.155906 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323069 3.301016 0.000000 34 H 9.926056 2.578044 1.778475 0.000000 35 H 8.219010 3.061664 4.289494 4.727678 0.000000 36 H 9.955253 2.501203 4.743093 4.520060 1.775665 37 H 9.049649 2.483879 4.905980 4.855764 1.774301 38 H 8.613633 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310303 4.507691 4.621308 3.490965 40 H 13.895279 4.521078 6.125993 4.662535 6.452677 41 H 12.859434 5.808500 6.569963 6.159498 5.525942 42 H 11.905655 4.726895 3.641063 2.544243 6.711925 43 H 6.626659 5.172336 4.590751 5.263001 5.934250 44 H 11.147438 6.857701 4.779904 5.184215 7.047454 45 H 4.583085 6.842663 5.943474 7.047650 6.647613 46 H 4.597651 5.563018 4.412889 5.915807 3.817472 47 H 2.673696 8.957246 7.720616 9.090493 8.141763 48 H 2.673387 8.041581 6.636978 8.267086 6.066385 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983405 4.821882 0.000000 39 H 3.133833 4.672217 2.394668 0.000000 40 H 4.961200 6.180782 6.006826 4.954205 0.000000 41 H 4.505164 6.274353 4.731615 2.501101 4.303187 42 H 6.195798 7.016085 4.496713 5.224889 4.234245 43 H 6.849198 5.674908 6.556671 8.261230 9.376035 44 H 7.091667 8.242645 3.647985 4.460056 6.724188 45 H 7.970142 6.712357 7.409571 9.223227 11.207135 46 H 5.513660 4.974410 4.242873 5.854034 9.416258 47 H 9.700412 8.515549 8.757526 10.637817 13.290357 48 H 7.821862 7.237633 6.324747 7.910419 11.839943 41 42 43 44 45 41 H 0.000000 42 H 5.989795 0.000000 43 H 10.432956 7.587129 0.000000 44 H 5.409292 4.166864 9.274831 0.000000 45 H 11.589694 9.337795 2.281259 10.236705 0.000000 46 H 8.334647 7.935676 4.777575 7.400996 4.298872 47 H 13.105051 11.246537 4.716191 11.429262 2.459456 48 H 10.351873 10.136299 6.332081 8.995896 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769514538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1226925675 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2509 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001244 -0.000001739 -0.000001415 2 9 0.000000834 -0.000001194 0.000000981 3 9 -0.000000677 0.000000884 0.000002689 4 8 -0.000000566 0.000000778 0.000000567 5 7 0.000000450 -0.000000570 0.000002260 6 7 0.000000151 -0.000000155 -0.000001374 7 7 -0.000000248 0.000000188 0.000002700 8 7 0.000000286 -0.000000387 0.000003981 9 7 -0.000000814 0.000001236 -0.000003391 10 6 -0.000000015 0.000000039 0.000000588 11 6 0.000000184 -0.000000206 -0.000000568 12 6 0.000000480 -0.000000718 0.000001190 13 6 -0.000000195 0.000000261 0.000001146 14 6 -0.000000376 0.000000552 -0.000001266 15 6 0.000000446 -0.000000620 -0.000001134 16 6 0.000000260 -0.000000382 0.000001431 17 6 -0.000000844 0.000001113 0.000001461 18 6 0.000000526 -0.000000699 -0.000001837 19 6 0.000000090 -0.000000173 0.000001860 20 6 -0.000000987 0.000001334 0.000002013 21 6 0.000000597 -0.000000922 0.000003187 22 6 0.000001176 -0.000001558 -0.000001953 23 6 -0.000000520 0.000000696 0.000002143 24 6 0.000000218 -0.000000303 -0.000002193 25 6 -0.000000223 0.000000176 0.000003754 26 6 0.000000584 -0.000000769 -0.000002812 27 6 -0.000000381 0.000000577 -0.000001890 28 6 0.000000320 -0.000000393 -0.000003078 29 6 -0.000000699 0.000000977 -0.000002228 30 6 -0.000000325 0.000000487 -0.000002794 31 6 -0.000000537 0.000000909 -0.000003163 32 1 0.000000525 -0.000000734 -0.000000580 33 1 0.000000557 -0.000000808 0.000000882 34 1 0.000000938 -0.000001357 0.000001115 35 1 -0.000000736 0.000001072 -0.000001318 36 1 -0.000000590 0.000000838 -0.000000895 37 1 -0.000000219 0.000000354 -0.000002079 38 1 -0.000000598 0.000000809 0.000001295 39 1 -0.000001162 0.000001608 0.000001340 40 1 0.000000448 -0.000000681 0.000002001 41 1 -0.000001459 0.000001998 0.000002286 42 1 0.000001013 -0.000001533 0.000003133 43 1 0.000001536 -0.000002111 -0.000002215 44 1 -0.000000580 0.000000707 0.000004243 45 1 0.000001071 -0.000001439 -0.000003048 46 1 -0.000000637 0.000000943 -0.000001436 47 1 0.000000588 -0.000000742 -0.000003588 48 1 -0.000001132 0.000001656 -0.000001990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004243 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000018 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -1.14D-11 DEPred=-2.82D-11 R= 4.03D-01 Trust test= 4.03D-01 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-6.74179816D-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= 1.87190243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 -0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 -0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 -0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 -0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 -0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 -0.00000 0.00000 0.00000 0.00000 3.14163 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00000 -0.00000 3.12622 D5 -2.85312 -0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 0.00000 0.00000 0.00000 0.00000 3.00616 D9 0.01312 0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01163 0.00000 0.00000 0.00000 0.00000 -1.01163 D11 1.06832 0.00000 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0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13051 -0.00000 0.00000 -0.00000 -0.00000 3.13051 D88 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96779 0.00000 0.00000 0.00002 0.00002 -2.96777 D90 0.17584 0.00000 0.00000 0.00002 0.00002 0.17586 D91 0.18836 0.00000 0.00000 0.00002 0.00002 0.18838 D92 -2.95120 0.00000 0.00000 0.00002 0.00002 -2.95118 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02244 0.00000 0.00000 0.00000 0.00000 0.02244 D103 0.00783 0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.320878D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632929 2.627158 2 9 0 -3.562641 -1.018301 1.751373 3 9 0 -6.953619 -0.906251 -1.480881 4 8 0 -0.769910 0.275703 -1.203495 5 7 0 -2.138933 1.986191 0.764073 6 7 0 1.556362 -1.068370 0.257616 7 7 0 -1.855376 2.696713 -0.349262 8 7 0 -3.726541 3.486162 0.631548 9 7 0 8.613717 0.927781 -1.745952 10 6 0 -1.497854 -0.216113 -0.101703 11 6 0 -0.873061 -1.582482 0.305143 12 6 0 -1.381963 0.793744 1.068174 13 6 0 -2.971753 -0.418651 -0.466330 14 6 0 -0.802274 -2.536194 -0.888776 15 6 0 0.489347 -1.405879 0.914312 16 6 0 -3.934341 -0.803529 0.467702 17 6 0 -3.417784 -0.208114 -1.772174 18 6 0 2.655956 -0.964154 1.077936 19 6 0 -5.274488 -0.974046 0.158766 20 6 0 -4.752335 -0.368042 -2.134220 21 6 0 -3.261071 2.458893 1.325338 22 6 0 2.411909 -1.233592 2.402322 23 6 0 -5.660342 -0.748617 -1.156067 24 6 0 3.943099 -0.572114 0.491571 25 6 0 -2.836253 3.584667 -0.383319 26 6 0 5.139613 -0.645039 1.221756 27 6 0 3.982974 -0.109286 -0.832947 28 6 0 6.342529 -0.258821 0.652486 29 6 0 5.180506 0.278090 -1.414069 30 6 0 6.367932 0.206281 -0.671326 31 6 0 7.605667 0.603757 -1.263606 32 1 0 -1.531023 -2.008846 1.069244 33 1 0 -0.331472 1.063780 1.198728 34 1 0 -1.765587 0.383495 2.000911 35 1 0 -0.133809 -2.135208 -1.652082 36 1 0 -1.794024 -2.674820 -1.327281 37 1 0 -0.424459 -3.511212 -0.570288 38 1 0 -0.985479 1.225347 -1.277960 39 1 0 -2.686378 0.083315 -2.517774 40 1 0 -5.988713 -1.269649 0.918535 41 1 0 -5.088777 -0.202655 -3.151976 42 1 0 -3.687181 2.036028 2.224046 43 1 0 3.095208 -1.209236 3.239880 44 1 0 -2.900713 4.328100 -1.165738 45 1 0 5.137242 -1.017441 2.241144 46 1 0 3.057527 -0.055963 -1.396252 47 1 0 7.264156 -0.319568 1.222252 48 1 0 5.204168 0.637891 -2.437759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545661 4.266737 6.301763 0.000000 5 N 4.998359 3.468239 6.048739 2.944710 0.000000 6 N 2.562172 5.332730 8.687257 3.058255 4.821001 7 N 5.869812 4.596602 6.344603 2.787336 1.350837 8 N 7.094582 4.644466 5.845484 4.734565 2.188144 9 N 9.345230 12.817262 15.677241 9.421884 11.092336 10 C 3.815790 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395722 3.814246 12 C 3.593752 2.916440 6.358539 2.409037 1.444788 13 C 4.998384 2.372116 4.137913 2.423562 2.826791 14 C 3.952736 4.110232 6.391115 2.829640 4.997052 15 C 1.749183 4.155658 7.834815 2.983045 4.293782 16 C 5.235003 1.353550 3.594936 3.737816 3.330746 17 C 6.233254 3.618393 3.615851 2.751129 3.589287 18 C 2.536736 6.255189 9.944588 4.298689 5.638617 19 C 6.554717 2.338541 2.347876 4.869174 4.354435 20 C 7.394374 4.115342 2.358425 4.140093 4.557674 21 C 5.884007 3.516153 5.730093 4.167397 1.340768 22 C 1.712529 6.013762 10.143941 5.040224 5.810424 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623799 11.078839 5.079813 6.603809 25 C 7.016590 5.125609 6.190774 3.986440 2.087555 26 C 4.702764 8.726342 12.394302 6.453841 7.753068 27 C 4.966843 8.027536 10.984719 4.782826 6.664776 28 C 6.077139 9.994836 13.481764 7.370018 8.774265 29 C 6.285550 9.388465 12.191970 5.954141 7.825350 30 C 6.759511 10.294919 13.392417 7.157989 8.808814 31 C 8.184058 11.681279 14.638994 8.382214 10.048872 32 H 2.797431 2.360922 6.092898 3.311163 4.052531 33 H 3.241601 3.883418 7.410409 2.565925 2.075255 34 H 3.293331 2.292750 6.379812 3.357263 2.058590 35 H 4.400723 4.958616 6.931771 2.533446 5.181144 36 H 4.822401 3.917929 5.456451 3.125655 5.120327 37 H 3.893444 4.631727 7.088366 3.854999 5.911124 38 H 5.145173 4.566463 6.340630 0.976647 2.465611 39 H 6.426975 4.495221 4.501526 2.331779 3.832904 40 H 6.972898 2.577328 2.611570 5.841835 5.044320 41 H 8.347081 5.199730 2.601008 4.762144 5.369177 42 H 5.780788 3.093196 5.749184 4.832935 2.128633 43 H 2.449400 6.824886 11.106589 6.073530 6.613366 44 H 7.958279 6.126311 6.627503 4.578610 3.128740 45 H 4.435313 8.713659 12.651275 6.959325 8.009137 46 H 4.893346 7.393258 10.047547 3.846613 5.986702 47 H 6.780769 10.862216 14.484345 8.413371 9.692499 48 H 7.109452 9.856406 12.292753 6.110989 8.123470 6 7 8 9 10 6 N 0.000000 7 N 5.117042 0.000000 8 N 6.985174 2.255322 0.000000 9 N 7.602970 10.708957 12.824967 0.000000 10 C 3.191189 2.945109 4.383098 10.308051 0.000000 11 C 2.483680 4.438997 5.825808 10.025336 1.556551 12 C 3.571866 2.419616 3.596777 10.385128 1.549792 13 C 4.631421 3.311419 4.125846 11.733431 1.531781 14 C 3.005310 5.365018 6.865238 10.069496 2.546780 15 C 1.297568 4.891381 6.464188 8.861623 2.529189 16 C 5.501100 4.152255 4.297845 12.858906 2.570165 17 C 5.440792 3.592188 4.418245 12.085030 2.544930 18 C 1.375824 5.982555 7.793641 6.859204 4.382379 19 C 6.832217 5.042112 4.744799 14.146630 3.860735 20 C 6.783141 4.579429 4.853517 13.434331 3.840033 21 C 6.065417 2.199277 1.324118 12.360732 3.507284 22 C 2.314956 6.420922 7.943065 7.768020 4.753067 23 C 7.360813 5.196056 4.986833 14.384263 4.326840 24 C 2.448983 6.709288 8.678282 5.391740 5.484768 25 C 6.430911 1.323533 1.353615 11.832904 4.039375 26 C 3.734763 7.909821 9.799176 4.832231 6.781702 27 C 2.828006 6.495685 8.631838 4.832480 5.530426 28 C 4.870183 8.771792 10.742975 3.509818 7.876689 29 C 4.212114 7.515796 9.685647 3.509869 6.824004 30 C 5.063484 8.598185 10.693619 2.592090 7.897688 31 C 6.457880 9.732822 11.845624 1.163535 9.213919 32 H 3.327939 4.925409 5.933548 10.929997 2.141520 33 H 2.999279 2.717541 4.209052 9.418388 2.165571 34 H 4.022728 3.298841 3.917529 11.048311 2.202771 35 H 2.764376 5.292315 7.051418 9.268761 2.819081 36 H 4.039513 5.460188 6.747543 11.021573 2.763149 37 H 3.252162 6.374537 7.830160 10.137824 3.497059 38 H 3.752344 1.945281 4.033724 9.615202 1.929745 39 H 5.199040 3.496121 4.751793 11.357860 2.709178 40 H 7.576641 5.867181 5.274232 15.005304 4.724261 41 H 7.518820 5.168792 5.456932 13.820749 4.711589 42 H 6.403037 3.227062 2.154179 12.973094 3.908248 43 H 3.358837 7.255802 8.682535 7.738172 5.766168 44 H 7.142363 2.102566 2.149672 12.020021 4.873404 45 H 4.093858 8.330778 10.071737 5.636195 7.082059 46 H 2.452294 5.728005 7.917210 5.653431 4.738460 47 H 5.836963 9.733113 11.645941 3.491050 8.862075 48 H 4.845912 7.644457 9.863613 3.491083 7.148677 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905660 3.060897 0.000000 15 C 1.502808 2.892026 3.854868 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827794 4.486792 17 C 3.560863 3.635363 1.395886 3.611266 4.890554 18 C 3.665174 4.403986 5.861180 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851634 5.829162 20 C 4.740688 4.792128 2.440265 4.674933 6.151901 21 C 4.803759 2.523866 3.402064 5.991567 5.401022 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074300 5.062672 2.795197 5.183406 6.522050 24 C 4.924530 5.527597 6.982571 5.318038 3.578027 25 C 5.570236 3.465695 4.006470 6.469737 6.135879 26 C 6.153960 6.680167 8.288253 6.583071 4.722115 27 C 5.200638 5.763010 6.971251 5.365780 4.115762 28 C 7.344213 7.806950 9.382598 7.655725 5.970263 29 C 6.562248 7.035157 8.236685 6.632480 5.501280 30 C 7.522310 7.964412 9.362814 7.679864 6.298498 31 C 8.895473 9.287130 10.656584 8.982942 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187976 2.617986 34 H 2.745414 1.088793 2.861041 4.219342 3.076895 35 H 2.163962 4.187653 3.522286 1.090995 2.739822 36 H 2.169374 4.235438 2.686742 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728876 39 H 3.745912 3.881396 2.131157 3.614597 4.907356 40 H 5.161783 5.049963 3.426966 5.636458 6.479494 41 H 5.623864 5.704642 3.426534 5.379738 7.006990 42 H 4.969414 2.862401 3.711524 6.238394 5.568259 43 H 4.949662 5.364074 7.153253 5.830693 3.498206 44 H 6.419489 4.448443 4.798527 7.183223 6.978369 45 H 6.339647 6.867044 8.569992 6.883376 4.849154 46 H 4.546926 5.148250 6.111343 4.615966 3.708980 47 H 8.285550 8.718864 10.374727 8.627697 6.868256 48 H 7.027537 7.462773 8.476349 6.967891 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620438 6.751669 0.000000 19 C 1.385825 2.786133 7.983540 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439801 4.090485 6.840297 4.147265 4.709987 22 C 6.648504 7.243158 1.373373 8.011342 8.523836 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880875 7.709710 1.467739 9.232347 9.085538 25 C 4.602857 4.080721 7.279519 5.198145 4.728735 26 C 9.106611 9.076539 2.508201 10.473380 10.449399 27 C 8.053419 7.460773 2.478558 9.350504 8.835491 28 C 10.292955 10.057099 3.777476 11.649480 11.440003 29 C 9.369707 8.619468 3.758539 10.646528 9.979852 30 C 10.414122 9.856157 4.267154 11.731504 11.230773 31 C 11.753709 11.065000 5.695683 13.054156 12.426688 32 H 2.755101 3.856962 4.315350 3.989150 4.830246 33 H 4.123337 4.468702 3.612732 5.446803 5.718627 34 H 2.909167 4.161241 4.713606 4.189129 5.156043 35 H 4.550923 3.809541 4.075188 5.572616 4.968512 36 H 3.362240 2.986497 5.339828 4.149049 3.837184 37 H 4.552828 4.616815 4.323552 5.521912 5.572783 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524328 3.870426 2.149190 40 H 2.154289 3.869942 8.651534 1.083857 3.414797 41 H 3.846536 2.167049 8.857365 3.404489 1.084607 42 H 3.347972 4.591136 7.109855 3.980637 5.090049 43 H 7.567307 8.279009 2.219687 8.921905 9.548429 44 H 5.483624 4.605689 7.994911 5.958345 5.140060 45 H 9.245782 9.484208 2.740926 10.618018 10.833710 46 H 7.274573 6.487998 2.666023 8.525459 7.850856 47 H 11.234318 11.094271 4.655301 12.600673 12.476551 48 H 9.696997 8.688888 4.628180 10.915243 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853980 0.000000 23 C 4.711899 8.835076 0.000000 24 C 7.860168 2.536349 9.745355 0.000000 25 C 2.089819 7.649746 5.229719 8.000242 0.000000 26 C 8.956372 3.029934 11.059104 1.403614 9.169575 27 C 7.983103 3.768193 9.669886 1.403619 7.768482 28 C 10.003391 4.411562 12.148237 2.425141 10.004765 29 C 9.138953 4.951278 10.892414 2.426002 8.732944 30 C 10.088540 5.212549 12.075851 2.799651 9.808846 31 C 11.323875 6.617402 13.335196 4.228206 10.894697 32 H 4.797848 4.233772 4.857104 5.688929 5.924605 33 H 3.247294 3.775274 6.101368 4.631218 3.889945 34 H 2.645779 4.497508 5.139776 5.981672 4.132600 35 H 6.304804 4.871528 5.719373 4.864123 6.452126 36 H 5.961847 5.803184 4.322961 6.375278 6.415487 37 H 6.876185 4.697760 5.948910 5.370420 7.496880 38 H 3.671119 5.579704 5.075996 5.536514 3.129239 39 H 4.554465 7.206533 3.375028 7.309974 4.103392 40 H 4.637623 8.530731 2.164087 9.965428 5.932724 41 H 5.520025 9.390066 2.146722 9.746113 5.204145 42 H 1.080769 6.922506 4.803413 8.247730 3.149716 43 H 7.584387 1.081201 9.807965 2.945853 8.443418 44 H 3.135163 8.478645 5.778295 8.578843 1.081215 45 H 9.135385 2.738639 11.322594 2.164555 9.573078 46 H 7.325042 4.028994 8.748640 2.148144 7.001204 47 H 10.886270 5.076644 13.148503 3.409853 10.947108 48 H 9.441251 5.892839 11.027362 3.411068 8.806394 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134396 8.076453 7.512758 8.386290 33 H 5.731785 4.911032 6.825683 6.150278 7.008169 34 H 7.024724 6.428028 8.244536 7.740892 8.563084 35 H 6.187773 4.660821 7.125645 5.841456 6.979764 36 H 7.661130 6.340350 8.715504 7.574383 8.680354 37 H 6.510397 5.573829 7.606928 6.818095 7.743807 38 H 6.874858 5.163798 7.721986 6.239807 7.448433 39 H 8.704063 6.881570 9.575425 7.946318 9.241484 40 H 11.149965 10.190617 12.375463 11.514686 12.545625 41 H 11.133067 9.363935 12.047897 10.426390 11.729324 42 H 9.279277 8.531053 10.408228 9.744850 10.622450 43 H 2.927581 4.311141 4.259459 5.312236 5.292631 44 H 9.750850 8.196725 10.477753 9.042696 10.155867 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323033 3.301018 0.000000 34 H 9.926026 2.578046 1.778475 0.000000 35 H 8.219023 3.061664 4.289489 4.727677 0.000000 36 H 9.955265 2.501204 4.743091 4.520062 1.775665 37 H 9.049673 2.483878 4.905978 4.855763 1.774301 38 H 8.613615 4.033235 2.566673 3.473943 3.486924 39 H 10.381232 4.310299 4.507692 4.621307 3.490971 40 H 13.895271 4.521076 6.125992 4.662533 6.452686 41 H 12.859438 5.808497 6.569964 6.159497 5.525952 42 H 11.905609 4.726901 3.641061 2.544244 6.711932 43 H 6.626656 5.172335 4.590756 5.263000 5.934246 44 H 11.147391 6.857702 4.779904 5.184215 7.047457 45 H 4.583086 6.842660 5.943479 7.047652 6.647601 46 H 4.597651 5.563022 4.412829 5.915765 3.817504 47 H 2.673696 8.957245 7.720607 9.090483 8.141759 48 H 2.673387 8.041584 6.636922 8.267043 6.066413 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983400 4.821881 0.000000 39 H 3.133828 4.672217 2.394668 0.000000 40 H 4.961211 6.180786 6.006825 4.954205 0.000000 41 H 4.505165 6.274354 4.731615 2.501102 4.303187 42 H 6.195810 7.016091 4.496715 5.224898 4.234255 43 H 6.849196 5.674904 6.556682 8.261236 9.376029 44 H 7.091667 8.242646 3.647985 4.460061 6.724190 45 H 7.970132 6.712345 7.409582 9.223232 11.207131 46 H 5.513684 4.974454 4.242835 5.854030 9.416249 47 H 9.700410 8.515551 8.757528 10.637821 13.290352 48 H 7.821886 7.237676 6.324710 7.910415 11.839933 41 42 43 44 45 41 H 0.000000 42 H 5.989807 0.000000 43 H 10.432959 7.587124 0.000000 44 H 5.409298 4.166864 9.274839 0.000000 45 H 11.589697 9.337795 2.281264 10.236717 0.000000 46 H 8.334648 7.935621 4.777570 7.400931 4.298872 47 H 13.105056 11.246520 4.716192 11.429256 2.459457 48 H 10.351876 10.136237 6.332076 8.995820 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772603735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230015110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2610 2172. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2812 2471. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001299 -0.000001691 -0.000001262 2 9 0.000000866 -0.000001215 0.000001066 3 9 -0.000000668 0.000000888 0.000002673 4 8 -0.000000494 0.000000777 0.000000668 5 7 0.000000258 -0.000000445 0.000002460 6 7 0.000000124 -0.000000178 -0.000001413 7 7 -0.000000157 0.000000210 0.000002699 8 7 0.000000277 -0.000000609 0.000004195 9 7 -0.000000878 0.000001199 -0.000003359 10 6 -0.000000140 0.000000103 0.000000471 11 6 0.000000153 -0.000000339 -0.000000644 12 6 0.000000488 -0.000000772 0.000001211 13 6 -0.000000265 0.000000205 0.000001250 14 6 -0.000000398 0.000000634 -0.000001231 15 6 0.000000481 -0.000000612 -0.000001256 16 6 0.000000265 -0.000000311 0.000001130 17 6 -0.000000745 0.000001112 0.000001562 18 6 0.000000609 -0.000000651 -0.000001837 19 6 0.000000107 -0.000000181 0.000001850 20 6 -0.000000951 0.000001361 0.000001976 21 6 0.000000539 -0.000000949 0.000003139 22 6 0.000001093 -0.000001584 -0.000001961 23 6 -0.000000571 0.000000628 0.000002297 24 6 0.000000215 -0.000000283 -0.000002198 25 6 -0.000000143 0.000000287 0.000003528 26 6 0.000000473 -0.000000762 -0.000002800 27 6 -0.000000390 0.000000510 -0.000001798 28 6 0.000000337 -0.000000391 -0.000003013 29 6 -0.000000797 0.000000977 -0.000002321 30 6 -0.000000414 0.000000442 -0.000002725 31 6 -0.000000266 0.000000994 -0.000003293 32 1 0.000000530 -0.000000732 -0.000000576 33 1 0.000000582 -0.000000825 0.000000873 34 1 0.000000975 -0.000001320 0.000001123 35 1 -0.000000742 0.000001063 -0.000001319 36 1 -0.000000573 0.000000841 -0.000000883 37 1 -0.000000212 0.000000352 -0.000002084 38 1 -0.000000608 0.000000794 0.000001278 39 1 -0.000001205 0.000001617 0.000001322 40 1 0.000000455 -0.000000684 0.000001982 41 1 -0.000001467 0.000002009 0.000002266 42 1 0.000001076 -0.000001522 0.000003037 43 1 0.000001506 -0.000002126 -0.000002210 44 1 -0.000000593 0.000000748 0.000004226 45 1 0.000001094 -0.000001400 -0.000003065 46 1 -0.000000636 0.000000923 -0.000001449 47 1 0.000000616 -0.000000721 -0.000003579 48 1 -0.000001107 0.000001628 -0.000002003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004226 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000046 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= 2.59D-11 DEPred=-4.32D-12 R=-6.00D+00 Trust test=-6.00D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.22233903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53369 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 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D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.743420D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632867 2.627166 2 9 0 -3.562652 -1.018335 1.751355 3 9 0 -6.953599 -0.906275 -1.480932 4 8 0 -0.769905 0.275752 -1.203461 5 7 0 -2.138974 1.986192 0.764117 6 7 0 1.556373 -1.068358 0.257615 7 7 0 -1.855411 2.696739 -0.349200 8 7 0 -3.726613 3.486129 0.631586 9 7 0 8.613750 0.927669 -1.745997 10 6 0 -1.497857 -0.216090 -0.101686 11 6 0 -0.873052 -1.582459 0.305144 12 6 0 -1.381991 0.793750 1.068209 13 6 0 -2.971749 -0.418639 -0.466332 14 6 0 -0.802257 -2.536154 -0.888787 15 6 0 0.489355 -1.405850 0.914314 16 6 0 -3.934342 -0.803546 0.467684 17 6 0 -3.417770 -0.208085 -1.772177 18 6 0 2.655965 -0.964129 1.077936 19 6 0 -5.274484 -0.974076 0.158732 20 6 0 -4.752316 -0.368025 -2.134239 21 6 0 -3.261135 2.458858 1.325366 22 6 0 2.411912 -1.233539 2.402327 23 6 0 -5.660327 -0.748630 -1.156101 24 6 0 3.943112 -0.572113 0.491565 25 6 0 -2.836306 3.584671 -0.383263 26 6 0 5.139617 -0.644978 1.221771 27 6 0 3.983002 -0.109371 -0.832983 28 6 0 6.342538 -0.258789 0.652490 29 6 0 5.180538 0.277977 -1.414115 30 6 0 6.367956 0.206225 -0.671352 31 6 0 7.605696 0.603670 -1.263643 32 1 0 -1.531010 -2.008838 1.069239 33 1 0 -0.331504 1.063799 1.198775 34 1 0 -1.765616 0.383483 2.000937 35 1 0 -0.133801 -2.135151 -1.652092 36 1 0 -1.794007 -2.674788 -1.327290 37 1 0 -0.424428 -3.511172 -0.570314 38 1 0 -0.985485 1.225394 -1.277915 39 1 0 -2.686361 0.083367 -2.517765 40 1 0 -5.988712 -1.269703 0.918488 41 1 0 -5.088749 -0.202623 -3.151994 42 1 0 -3.687253 2.035967 2.224059 43 1 0 3.095208 -1.209174 3.239887 44 1 0 -2.900768 4.328117 -1.165669 45 1 0 5.137238 -1.017308 2.241184 46 1 0 3.057562 -0.056093 -1.396303 47 1 0 7.264158 -0.319489 1.222273 48 1 0 5.204210 0.637709 -2.437829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454876 0.000000 3 F 8.771111 4.686017 0.000000 4 O 4.545632 4.266735 6.301765 0.000000 5 N 4.998325 3.468239 6.048738 2.944710 0.000000 6 N 2.562172 5.332746 8.687257 3.058259 4.821038 7 N 5.869773 4.596605 6.344608 2.787339 1.350837 8 N 7.094551 4.644455 5.845458 4.734557 2.188144 9 N 9.345234 12.817299 15.677243 9.421906 11.092439 10 C 3.815772 2.888033 5.669549 1.409160 2.451672 11 C 2.840281 3.105432 6.373409 2.395720 3.814247 12 C 3.593720 2.916440 6.358539 2.409036 1.444788 13 C 4.998376 2.372116 4.137913 2.423563 2.826789 14 C 3.952752 4.110220 6.391099 2.829644 4.997051 15 C 1.749184 4.155666 7.834815 2.983034 4.293788 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233245 3.618393 3.615851 2.751131 3.589284 18 C 2.536737 6.255208 9.944590 4.298682 5.638645 19 C 6.554721 2.338541 2.347876 4.869176 4.354435 20 C 7.394369 4.115342 2.358425 4.140095 4.557671 21 C 5.883980 3.516141 5.730072 4.167391 1.340768 22 C 1.712529 6.013775 10.143943 5.040201 5.810418 23 C 7.505945 3.595314 1.342728 4.996782 4.854526 24 C 3.975738 7.623823 11.078841 5.079815 6.603861 25 C 7.016554 5.125606 6.190765 3.986437 2.087555 26 C 4.702765 8.726359 12.394303 6.453832 7.753088 27 C 4.966846 8.027572 10.984723 4.782855 6.664885 28 C 6.077140 9.994859 13.481765 7.370016 8.774305 29 C 6.285553 9.388503 12.191973 5.954171 7.825468 30 C 6.759513 10.294951 13.392419 7.158005 8.808899 31 C 8.184061 11.681314 14.638996 8.382234 10.048968 32 H 2.797435 2.360921 6.092905 3.311163 4.052528 33 H 3.241559 3.883419 7.410409 2.565921 2.075255 34 H 3.293306 2.292754 6.379816 3.357263 2.058590 35 H 4.400739 4.958603 6.931743 2.533446 5.181144 36 H 4.822413 3.917907 5.456431 3.125669 5.120325 37 H 3.893473 4.631720 7.088356 3.855000 5.911124 38 H 5.145139 4.566463 6.340632 0.976646 2.465612 39 H 6.426963 4.495221 4.501525 2.331783 3.832901 40 H 6.972906 2.577328 2.611571 5.841836 5.044321 41 H 8.347076 5.199730 2.601007 4.762147 5.369173 42 H 5.780766 3.093176 5.749153 4.832925 2.128632 43 H 2.449398 6.824899 11.106593 6.073504 6.613355 44 H 7.958242 6.126309 6.627495 4.578609 3.128740 45 H 4.435313 8.713668 12.651277 6.959304 8.009119 46 H 4.893349 7.393301 10.047553 3.846663 5.986846 47 H 6.780769 10.862234 14.484345 8.413362 9.692521 48 H 7.109455 9.856451 12.292757 6.111034 8.123621 6 7 8 9 10 6 N 0.000000 7 N 5.117074 0.000000 8 N 6.985209 2.255322 0.000000 9 N 7.602970 10.709060 12.825099 0.000000 10 C 3.191204 2.945111 4.383089 10.308081 0.000000 11 C 2.483680 4.439000 5.825801 10.025335 1.556552 12 C 3.571903 2.419616 3.596776 10.385206 1.549792 13 C 4.631428 3.311422 4.125828 11.733451 1.531780 14 C 3.005296 5.365022 6.865223 10.069462 2.546779 15 C 1.297568 4.891383 6.464192 8.861623 2.529188 16 C 5.501110 4.152259 4.297828 12.858931 2.570165 17 C 5.440792 3.592190 4.418221 12.085036 2.544930 18 C 1.375824 5.982573 7.793672 6.859205 4.382386 19 C 6.832223 5.042117 4.744778 14.146648 3.860734 20 C 6.783140 4.579432 4.853488 13.434331 3.840033 21 C 6.065454 2.199277 1.324117 12.360854 3.507275 22 C 2.314955 6.420905 7.943065 7.768024 4.753060 23 C 7.360814 5.196060 4.986808 14.384270 4.326840 24 C 2.448982 6.709333 8.678342 5.391742 5.484783 25 C 6.430943 1.323533 1.353615 11.833025 4.039371 26 C 3.734767 7.909831 9.799204 4.832232 6.781707 27 C 2.828000 6.495796 8.631961 4.832481 5.530461 28 C 4.870185 8.771823 10.743028 3.509818 7.876700 29 C 4.212110 7.515918 9.685787 3.509870 6.824041 30 C 5.063484 8.598267 10.693724 2.592091 7.897714 31 C 6.457879 9.732917 11.845745 1.163535 9.213947 32 H 3.327938 4.925409 5.933538 10.929994 2.141520 33 H 2.999326 2.717537 4.209056 9.418481 2.165571 34 H 4.022764 3.298842 3.917530 11.048389 2.202772 35 H 2.764366 5.292317 7.051401 9.268729 2.819078 36 H 4.039504 5.460195 6.747522 11.021543 2.763151 37 H 3.252135 6.374540 7.830147 10.137761 3.497059 38 H 3.752359 1.945285 4.033720 9.615251 1.929745 39 H 5.199039 3.496122 4.751770 11.357860 2.709180 40 H 7.576649 5.867186 5.274214 15.005326 4.724260 41 H 7.518815 5.168794 5.456902 13.820740 4.711589 42 H 6.403074 3.227062 2.154179 12.973216 3.908236 43 H 3.358837 7.255779 8.682531 7.738181 5.766158 44 H 7.142393 2.102567 2.149672 12.020147 4.873401 45 H 4.093866 8.330748 10.071723 5.636194 7.082053 46 H 2.452284 5.728159 7.917367 5.653432 4.738510 47 H 5.836966 9.733123 11.645973 3.491050 8.862080 48 H 4.845906 7.644621 9.863793 3.491084 7.148724 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060888 0.000000 15 C 1.502808 2.892033 3.854868 2.489382 0.000000 16 C 3.163008 3.070258 1.395393 3.827780 4.486796 17 C 3.560863 3.635362 1.395886 3.611259 4.890551 18 C 3.665174 4.404012 5.861185 4.277682 2.217226 19 C 4.445691 4.370797 2.449857 4.851618 5.829165 20 C 4.740688 4.792127 2.440265 4.674922 6.151899 21 C 4.803752 2.523866 3.402046 5.991553 5.401028 22 C 3.912916 4.503717 6.154435 4.781121 2.437232 23 C 5.074299 5.062673 2.795197 5.183391 6.522050 24 C 4.924530 5.527641 6.982581 5.318023 3.578027 25 C 5.570233 3.465695 4.006462 6.469730 6.135880 26 C 6.153964 6.680186 8.288256 6.583075 4.722118 27 C 5.200633 5.763098 6.971273 5.365734 4.115759 28 C 7.344215 7.806984 9.382604 7.655719 5.970264 29 C 6.562243 7.035250 8.236708 6.632431 5.501278 30 C 7.522309 7.964479 9.362830 7.679836 6.298498 31 C 8.895472 9.287204 10.656602 8.982911 7.708695 32 H 1.094783 2.806547 2.638644 2.154765 2.114112 33 H 2.845089 1.092472 3.455590 4.187982 2.617994 34 H 2.745417 1.088793 2.861044 4.219343 3.076907 35 H 2.163962 4.187657 3.522270 1.090995 2.739825 36 H 2.169373 4.235437 2.686733 1.093193 3.442198 37 H 2.165092 4.704682 4.007919 1.093087 2.733404 38 H 3.225330 2.418228 2.703102 3.786059 3.728869 39 H 3.745915 3.881396 2.131158 3.614596 4.907352 40 H 5.161781 5.049964 3.426966 5.636440 6.479499 41 H 5.623864 5.704641 3.426534 5.379729 7.006986 42 H 4.969403 2.862399 3.711501 6.238374 5.568266 43 H 4.949662 5.364066 7.153249 5.830700 3.498206 44 H 6.419488 4.448443 4.798521 7.183219 6.978369 45 H 6.339655 6.867033 8.569989 6.883401 4.849161 46 H 4.546916 5.148367 6.111373 4.615895 3.708974 47 H 8.285554 8.718883 10.374730 8.627701 6.868259 48 H 7.027529 7.462888 8.476379 6.967826 6.135378 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620449 6.751666 0.000000 19 C 1.385825 2.786133 7.983549 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439783 4.090464 6.840331 4.147246 4.709963 22 C 6.648510 7.243150 1.373373 8.011349 8.523831 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880890 7.709710 1.467739 9.232358 9.085536 25 C 4.602851 4.080708 7.279542 5.198138 4.728722 26 C 9.106620 9.076534 2.508201 10.473388 10.449394 27 C 8.053444 7.460781 2.478558 9.350522 8.835493 28 C 10.292968 10.057096 3.777477 11.649491 11.439999 29 C 9.369733 8.619476 3.758539 10.646547 9.979854 30 C 10.414143 9.856160 4.267155 11.731519 11.230772 31 C 11.753732 11.065005 5.695685 13.054174 12.426688 32 H 2.755105 3.856970 4.315350 3.989155 4.830254 33 H 4.123338 4.468700 3.612764 5.446804 5.718625 34 H 2.909171 4.161244 4.713637 4.189133 5.156046 35 H 4.550904 3.809521 4.075186 5.572593 4.968488 36 H 3.362218 2.986495 5.339823 4.149024 3.837175 37 H 4.552821 4.616812 4.323537 5.521902 5.572777 38 H 3.982395 2.866211 4.858416 5.029626 4.178671 39 H 3.355141 1.084345 6.524321 3.870426 2.149189 40 H 2.154289 3.869942 8.651546 1.083857 3.414797 41 H 3.846535 2.167049 8.857358 3.404489 1.084607 42 H 3.347946 4.591110 7.109894 3.980608 5.090019 43 H 7.567313 8.279000 2.219688 8.921913 9.548423 44 H 5.483620 4.605679 7.994930 5.958340 5.140049 45 H 9.245786 9.484200 2.740928 10.618023 10.833705 46 H 7.274604 6.488012 2.666022 8.525481 7.850862 47 H 11.234328 11.094265 4.655302 12.600680 12.476545 48 H 9.697029 8.688901 4.628180 10.915265 10.011797 21 22 23 24 25 21 C 0.000000 22 C 6.853984 0.000000 23 C 4.711877 8.835077 0.000000 24 C 7.860228 2.536350 9.745358 0.000000 25 C 2.089820 7.649735 5.229710 8.000293 0.000000 26 C 8.956403 3.029933 11.059105 1.403614 9.169591 27 C 7.983219 3.768196 9.669894 1.403619 7.768601 28 C 10.003444 4.411563 12.148239 2.425142 10.004806 29 C 9.139084 4.951283 10.892422 2.426003 8.733079 30 C 10.088638 5.212553 12.075857 2.799652 9.808941 31 C 11.323988 6.617406 13.335203 4.228207 10.894808 32 H 4.797837 4.233774 4.857111 5.688928 5.924601 33 H 3.247299 3.775266 6.101368 4.631274 3.889945 34 H 2.645780 4.497513 5.139780 5.981718 4.132600 35 H 6.304791 4.871537 5.719347 4.864111 6.452117 36 H 5.961826 5.803188 4.322942 6.375266 6.415482 37 H 6.876174 4.697768 5.948901 5.370388 7.496875 38 H 3.671115 5.579681 5.075998 5.536530 3.129237 39 H 4.554446 7.206520 3.375028 7.309969 4.103378 40 H 4.637606 8.530743 2.164087 9.965442 5.932719 41 H 5.520001 9.390058 2.146722 9.746105 5.204130 42 H 1.080769 6.922519 4.803383 8.247793 3.149717 43 H 7.584388 1.081201 9.807967 2.945855 8.443401 44 H 3.135163 8.478630 5.778288 8.578891 1.081215 45 H 9.135377 2.738635 11.322594 2.164556 9.573052 46 H 7.325189 4.028999 8.748651 2.148144 7.001364 47 H 10.886305 5.076643 13.148503 3.409853 10.947127 48 H 9.441414 5.892844 11.027372 3.411068 8.806573 26 27 28 29 30 26 C 0.000000 27 C 2.417983 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717231 2.451728 2.451552 1.428556 32 H 6.810333 6.134391 8.076454 7.512752 8.386287 33 H 5.731807 4.911144 6.825724 6.150392 7.008250 34 H 7.024748 6.428112 8.244573 7.740980 8.563150 35 H 6.187782 4.660772 7.125644 5.841406 6.979738 36 H 7.661134 6.340310 8.715500 7.574341 8.680330 37 H 6.510394 5.573749 7.606909 6.818012 7.743754 38 H 6.874852 5.163858 7.721994 6.239871 7.448471 39 H 8.704054 6.881573 9.575417 7.946322 9.241482 40 H 11.149976 10.190638 12.375477 11.514708 12.545645 41 H 11.133058 9.363930 12.047887 10.426383 11.729315 42 H 9.279315 8.531166 10.408287 9.744976 10.622551 43 H 2.927579 4.311150 4.259461 5.312246 5.292639 44 H 9.750863 8.196845 10.477791 9.042835 10.155962 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323122 3.301014 0.000000 34 H 9.926100 2.578042 1.778474 0.000000 35 H 8.218993 3.061664 4.289500 4.727680 0.000000 36 H 9.955237 2.501201 4.743095 4.520058 1.775665 37 H 9.049614 2.483881 4.905983 4.855765 1.774300 38 H 8.613660 4.033235 2.566670 3.473944 3.486924 39 H 10.381232 4.310308 4.507690 4.621310 3.490956 40 H 13.895292 4.521079 6.125993 4.662538 6.452663 41 H 12.859429 5.808505 6.569962 6.159499 5.525927 42 H 11.905723 4.726885 3.641067 2.544243 6.711914 43 H 6.626665 5.172336 4.590741 5.263000 5.934256 44 H 11.147505 6.857700 4.779904 5.184216 7.047449 45 H 4.583085 6.842668 5.943464 7.047647 6.647633 46 H 4.597652 5.563012 4.412976 5.915870 3.817422 47 H 2.673696 8.957248 7.720630 9.090507 8.141769 48 H 2.673388 8.041575 6.637061 8.267150 6.066342 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983412 4.821882 0.000000 39 H 3.133839 4.672218 2.394668 0.000000 40 H 4.961183 6.180775 6.006827 4.954205 0.000000 41 H 4.505161 6.274350 4.731615 2.501100 4.303187 42 H 6.195779 7.016074 4.496709 5.224876 4.234228 43 H 6.849201 5.674915 6.556654 8.261220 9.376042 44 H 7.091666 8.242643 3.647985 4.460049 6.724187 45 H 7.970156 6.712376 7.409555 9.223220 11.207140 46 H 5.513624 4.974343 4.242930 5.854040 9.416273 47 H 9.700415 8.515548 8.757523 10.637811 13.290363 48 H 7.821827 7.237569 6.324801 7.910424 11.839958 41 42 43 44 45 41 H 0.000000 42 H 5.989777 0.000000 43 H 10.432950 7.587136 0.000000 44 H 5.409285 4.166865 9.274818 0.000000 45 H 11.589689 9.337795 2.281251 10.236686 0.000000 46 H 8.334645 7.935759 4.777581 7.401093 4.298872 47 H 13.105044 11.246562 4.716190 11.429270 2.459455 48 H 10.351870 10.136392 6.332088 8.996009 4.963540 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0628039 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1765433445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1222844178 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3177 640. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001182 -0.000001823 -0.000001659 2 9 0.000000792 -0.000001192 0.000000977 3 9 -0.000000678 0.000000869 0.000002710 4 8 -0.000000680 0.000000742 0.000000389 5 7 0.000000389 -0.000000705 0.000002153 6 7 0.000000226 -0.000000159 -0.000001393 7 7 -0.000000106 0.000000141 0.000002570 8 7 0.000000242 -0.000000317 0.000003871 9 7 -0.000000809 0.000001233 -0.000003411 10 6 0.000000160 -0.000000110 0.000000792 11 6 0.000000157 0.000000006 -0.000000535 12 6 0.000000537 -0.000000639 0.000001150 13 6 -0.000000102 0.000000377 0.000000924 14 6 -0.000000342 0.000000398 -0.000001335 15 6 0.000000395 -0.000000586 -0.000000848 16 6 0.000000137 -0.000000461 0.000001671 17 6 -0.000000916 0.000001114 0.000001401 18 6 0.000000320 -0.000000780 -0.000001917 19 6 0.000000116 -0.000000168 0.000001876 20 6 -0.000001065 0.000001287 0.000002079 21 6 0.000000749 -0.000000846 0.000003222 22 6 0.000001253 -0.000001527 -0.000001786 23 6 -0.000000426 0.000000790 0.000001996 24 6 0.000000372 -0.000000309 -0.000002171 25 6 -0.000000387 0.000000111 0.000004084 26 6 0.000000734 -0.000000751 -0.000002834 27 6 -0.000000375 0.000000681 -0.000002068 28 6 0.000000250 -0.000000416 -0.000003085 29 6 -0.000000549 0.000000953 -0.000002104 30 6 -0.000000281 0.000000536 -0.000002932 31 6 -0.000000796 0.000000861 -0.000003022 32 1 0.000000550 -0.000000740 -0.000000577 33 1 0.000000521 -0.000000761 0.000000904 34 1 0.000000875 -0.000001405 0.000001073 35 1 -0.000000735 0.000001086 -0.000001300 36 1 -0.000000590 0.000000836 -0.000000900 37 1 -0.000000235 0.000000372 -0.000002076 38 1 -0.000000595 0.000000862 0.000001323 39 1 -0.000001102 0.000001611 0.000001379 40 1 0.000000452 -0.000000684 0.000002012 41 1 -0.000001462 0.000001995 0.000002283 42 1 0.000000955 -0.000001478 0.000003138 43 1 0.000001601 -0.000002077 -0.000002222 44 1 -0.000000550 0.000000672 0.000004224 45 1 0.000001034 -0.000001467 -0.000003007 46 1 -0.000000634 0.000000952 -0.000001432 47 1 0.000000572 -0.000000750 -0.000003591 48 1 -0.000001157 0.000001667 -0.000001997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004224 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000061 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= 2.73D-11 DEPred=-2.74D-11 R=-9.95D-01 Trust test=-9.95D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05683 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-6.74029134D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45126 0.54874 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 -0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 -0.00000 -0.00000 -0.00000 2.73025 R9 2.53369 0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50112 R13 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-0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 -0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02243 0.00000 0.00000 -0.00000 0.00000 0.02244 D103 0.00783 -0.00000 0.00000 -0.00000 0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 -0.00000 0.00000 -0.00000 3.13345 D106 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 -0.00000 0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 -0.00000 0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 -0.00000 0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 -0.00000 0.00000 -0.00000 3.12494 D112 -0.01042 -0.00000 -0.00000 0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 -0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 -0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D119 3.13430 -0.00000 -0.00000 0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.867826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632903 2.627161 2 9 0 -3.562646 -1.018317 1.751365 3 9 0 -6.953610 -0.906261 -1.480903 4 8 0 -0.769908 0.275725 -1.203481 5 7 0 -2.138950 1.986191 0.764092 6 7 0 1.556367 -1.068365 0.257616 7 7 0 -1.855391 2.696724 -0.349235 8 7 0 -3.726571 3.486148 0.631566 9 7 0 8.613731 0.927733 -1.745972 10 6 0 -1.497855 -0.216104 -0.101696 11 6 0 -0.873057 -1.582472 0.305143 12 6 0 -1.381975 0.793746 1.068189 13 6 0 -2.971751 -0.418646 -0.466331 14 6 0 -0.802267 -2.536177 -0.888781 15 6 0 0.489350 -1.405867 0.914313 16 6 0 -3.934342 -0.803537 0.467694 17 6 0 -3.417778 -0.208101 -1.772175 18 6 0 2.655960 -0.964144 1.077936 19 6 0 -5.274486 -0.974059 0.158751 20 6 0 -4.752327 -0.368034 -2.134228 21 6 0 -3.261098 2.458878 1.325351 22 6 0 2.411910 -1.233569 2.402324 23 6 0 -5.660336 -0.748622 -1.156082 24 6 0 3.943105 -0.572113 0.491568 25 6 0 -2.836276 3.584669 -0.383294 26 6 0 5.139614 -0.645009 1.221764 27 6 0 3.982987 -0.109326 -0.832964 28 6 0 6.342532 -0.258804 0.652489 29 6 0 5.180521 0.278038 -1.414090 30 6 0 6.367942 0.206257 -0.671337 31 6 0 7.605679 0.603719 -1.263622 32 1 0 -1.531017 -2.008843 1.069241 33 1 0 -0.331486 1.063788 1.198749 34 1 0 -1.765600 0.383489 2.000922 35 1 0 -0.133806 -2.135183 -1.652087 36 1 0 -1.794016 -2.674806 -1.327286 37 1 0 -0.424446 -3.511195 -0.570300 38 1 0 -0.985482 1.225368 -1.277940 39 1 0 -2.686371 0.083339 -2.517770 40 1 0 -5.988713 -1.269673 0.918514 41 1 0 -5.088765 -0.202640 -3.151984 42 1 0 -3.687211 2.036002 2.224053 43 1 0 3.095208 -1.209210 3.239883 44 1 0 -2.900737 4.328108 -1.165707 45 1 0 5.137239 -1.017378 2.241163 46 1 0 3.057543 -0.056025 -1.396276 47 1 0 7.264156 -0.319528 1.222263 48 1 0 5.204187 0.637807 -2.437792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545648 4.266736 6.301764 0.000000 5 N 4.998344 3.468240 6.048738 2.944710 0.000000 6 N 2.562172 5.332737 8.687258 3.058257 4.821017 7 N 5.869795 4.596604 6.344605 2.787337 1.350837 8 N 7.094569 4.644462 5.845474 4.734562 2.188144 9 N 9.345232 12.817278 15.677242 9.421894 11.092381 10 C 3.815782 2.888034 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373410 2.395721 3.814247 12 C 3.593738 2.916440 6.358539 2.409036 1.444788 13 C 4.998380 2.372116 4.137913 2.423563 2.826790 14 C 3.952743 4.110226 6.391108 2.829642 4.997052 15 C 1.749184 4.155661 7.834815 2.983040 4.293785 16 C 5.235003 1.353551 3.594936 3.737816 3.330746 17 C 6.233250 3.618393 3.615851 2.751130 3.589286 18 C 2.536737 6.255197 9.944589 4.298686 5.638629 19 C 6.554719 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557672 21 C 5.883995 3.516149 5.730085 4.167395 1.340768 22 C 1.712529 6.013767 10.143942 5.040214 5.810421 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623810 11.078840 5.079814 6.603831 25 C 7.016574 5.125608 6.190770 3.986439 2.087555 26 C 4.702765 8.726348 12.394303 6.453837 7.753075 27 C 4.966844 8.027552 10.984721 4.782839 6.664825 28 C 6.077139 9.994846 13.481764 7.370017 8.774281 29 C 6.285551 9.388482 12.191971 5.954155 7.825402 30 C 6.759512 10.294933 13.392418 7.157996 8.808851 31 C 8.184060 11.681294 14.638995 8.382223 10.048914 32 H 2.797433 2.360921 6.092901 3.311163 4.052530 33 H 3.241583 3.883418 7.410409 2.565924 2.075255 34 H 3.293320 2.292752 6.379813 3.357263 2.058590 35 H 4.400730 4.958610 6.931760 2.533446 5.181144 36 H 4.822406 3.917919 5.456442 3.125661 5.120326 37 H 3.893457 4.631724 7.088362 3.855000 5.911124 38 H 5.145158 4.566463 6.340631 0.976646 2.465611 39 H 6.426970 4.495221 4.501525 2.331781 3.832902 40 H 6.972901 2.577328 2.611570 5.841835 5.044321 41 H 8.347079 5.199730 2.601008 4.762145 5.369175 42 H 5.780779 3.093189 5.749172 4.832931 2.128633 43 H 2.449400 6.824891 11.106591 6.073519 6.613361 44 H 7.958263 6.126311 6.627499 4.578610 3.128740 45 H 4.435313 8.713662 12.651276 6.959315 8.009126 46 H 4.893348 7.393277 10.047550 3.846636 5.986767 47 H 6.780769 10.862223 14.484345 8.413367 9.692506 48 H 7.109454 9.856426 12.292755 6.111009 8.123538 6 7 8 9 10 6 N 0.000000 7 N 5.117055 0.000000 8 N 6.985189 2.255322 0.000000 9 N 7.602970 10.709002 12.825024 0.000000 10 C 3.191195 2.945110 4.383094 10.308064 0.000000 11 C 2.483680 4.438999 5.825805 10.025336 1.556552 12 C 3.571882 2.419616 3.596777 10.385162 1.549792 13 C 4.631424 3.311420 4.125839 11.733440 1.531781 14 C 3.005304 5.365019 6.865232 10.069481 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501105 4.152256 4.297839 12.858917 2.570165 17 C 5.440792 3.592188 4.418235 12.085032 2.544930 18 C 1.375824 5.982563 7.793654 6.859205 4.382382 19 C 6.832220 5.042114 4.744791 14.146638 3.860735 20 C 6.783141 4.579430 4.853505 13.434331 3.840033 21 C 6.065433 2.199277 1.324117 12.360784 3.507280 22 C 2.314956 6.420914 7.943064 7.768022 4.753064 23 C 7.360813 5.196057 4.986823 14.384266 4.326840 24 C 2.448983 6.709307 8.678307 5.391741 5.484775 25 C 6.430925 1.323533 1.353615 11.832956 4.039373 26 C 3.734765 7.909824 9.799186 4.832231 6.781704 27 C 2.828003 6.495735 8.631893 4.832480 5.530442 28 C 4.870184 8.771804 10.742996 3.509818 7.876693 29 C 4.212112 7.515851 9.685709 3.509869 6.824021 30 C 5.063484 8.598220 10.693664 2.592090 7.897699 31 C 6.457880 9.732863 11.845676 1.163535 9.213931 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999299 2.717540 4.209053 9.418429 2.165571 34 H 4.022744 3.298842 3.917529 11.048345 2.202771 35 H 2.764371 5.292316 7.051411 9.268747 2.819080 36 H 4.039509 5.460191 6.747535 11.021560 2.763150 37 H 3.252150 6.374538 7.830155 10.137797 3.497059 38 H 3.752351 1.945283 4.033722 9.615223 1.929745 39 H 5.199040 3.496120 4.751784 11.357860 2.709179 40 H 7.576645 5.867183 5.274226 15.005314 4.724261 41 H 7.518818 5.168792 5.456920 13.820746 4.711589 42 H 6.403053 3.227062 2.154179 12.973147 3.908244 43 H 3.358837 7.255792 8.682533 7.738176 5.766163 44 H 7.142376 2.102567 2.149672 12.020076 4.873402 45 H 4.093862 8.330762 10.071727 5.636195 7.082056 46 H 2.452289 5.728075 7.917281 5.653431 4.738483 47 H 5.836965 9.733115 11.645952 3.491050 8.862077 48 H 4.845909 7.644531 9.863694 3.491083 7.148698 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060893 0.000000 15 C 1.502808 2.892029 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827788 4.486794 17 C 3.560863 3.635362 1.395886 3.611263 4.890553 18 C 3.665174 4.403997 5.861182 4.277685 2.217225 19 C 4.445692 4.370796 2.449857 4.851627 5.829163 20 C 4.740688 4.792127 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402057 5.991562 5.401025 22 C 3.912916 4.503719 6.154437 4.781118 2.437232 23 C 5.074300 5.062672 2.795197 5.183400 6.522050 24 C 4.924530 5.527616 6.982575 5.318031 3.578027 25 C 5.570235 3.465695 4.006467 6.469734 6.135879 26 C 6.153962 6.680174 8.288254 6.583074 4.722116 27 C 5.200636 5.763049 6.971261 5.365759 4.115761 28 C 7.344214 7.806964 9.382600 7.655723 5.970263 29 C 6.562245 7.035198 8.236696 6.632458 5.501279 30 C 7.522310 7.964441 9.362821 7.679852 6.298498 31 C 8.895473 9.287163 10.656592 8.982929 7.708695 32 H 1.094783 2.806549 2.638641 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187978 2.617990 34 H 2.745415 1.088793 2.861042 4.219342 3.076901 35 H 2.163962 4.187655 3.522280 1.090995 2.739823 36 H 2.169374 4.235437 2.686738 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786057 3.728873 39 H 3.745914 3.881396 2.131158 3.614597 4.907355 40 H 5.161782 5.049964 3.426966 5.636450 6.479496 41 H 5.623865 5.704642 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711515 6.238386 5.568262 43 H 4.949662 5.364071 7.153252 5.830696 3.498206 44 H 6.419489 4.448443 4.798525 7.183221 6.978369 45 H 6.339651 6.867037 8.569990 6.883388 4.849158 46 H 4.546921 5.148303 6.111357 4.615933 3.708977 47 H 8.285552 8.718871 10.374728 8.627700 6.868257 48 H 7.027534 7.462825 8.476363 6.967861 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620443 6.751668 0.000000 19 C 1.385825 2.786133 7.983544 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439794 4.090476 6.840312 4.147258 4.709977 22 C 6.648506 7.243154 1.373373 8.011345 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880881 7.709710 1.467739 9.232352 9.085537 25 C 4.602855 4.080715 7.279528 5.198142 4.728729 26 C 9.106614 9.076536 2.508201 10.473383 10.449397 27 C 8.053430 7.460777 2.478558 9.350512 8.835492 28 C 10.292960 10.057098 3.777476 11.649485 11.440001 29 C 9.369719 8.619471 3.758539 10.646537 9.979853 30 C 10.414132 9.856158 4.267155 11.731511 11.230773 31 C 11.753719 11.065003 5.695684 13.054164 12.426688 32 H 2.755103 3.856966 4.315350 3.989152 4.830249 33 H 4.123338 4.468701 3.612746 5.446804 5.718626 34 H 2.909168 4.161242 4.713620 4.189130 5.156044 35 H 4.550915 3.809533 4.075187 5.572606 4.968502 36 H 3.362230 2.986497 5.339826 4.149038 3.837181 37 H 4.552825 4.616814 4.323546 5.521908 5.572781 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651539 1.083857 3.414797 41 H 3.846536 2.167049 8.857362 3.404489 1.084607 42 H 3.347963 4.591126 7.109872 3.980626 5.090037 43 H 7.567310 8.279005 2.219687 8.921909 9.548427 44 H 5.483622 4.605684 7.994919 5.958343 5.140055 45 H 9.245783 9.484204 2.740927 10.618020 10.833708 46 H 7.274587 6.488005 2.666022 8.525469 7.850860 47 H 11.234322 11.094268 4.655302 12.600675 12.476548 48 H 9.697011 8.688894 4.628180 10.915253 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711890 8.835076 0.000000 24 C 7.860193 2.536349 9.745356 0.000000 25 C 2.089819 7.649741 5.229715 8.000264 0.000000 26 C 8.956384 3.029933 11.059105 1.403614 9.169580 27 C 7.983155 3.768194 9.669890 1.403619 7.768535 28 C 10.003412 4.411562 12.148238 2.425141 10.004781 29 C 9.139011 4.951280 10.892417 2.426003 8.733004 30 C 10.088582 5.212551 12.075854 2.799651 9.808887 31 C 11.323924 6.617404 13.335199 4.228206 10.894745 32 H 4.797844 4.233773 4.857107 5.688928 5.924604 33 H 3.247296 3.775270 6.101368 4.631242 3.889945 34 H 2.645779 4.497510 5.139778 5.981692 4.132600 35 H 6.304799 4.871532 5.719362 4.864118 6.452123 36 H 5.961839 5.803186 4.322953 6.375273 6.415485 37 H 6.876181 4.697764 5.948907 5.370406 7.496878 38 H 3.671117 5.579694 5.075997 5.536521 3.129238 39 H 4.554457 7.206528 3.375028 7.309972 4.103386 40 H 4.637617 8.530736 2.164087 9.965434 5.932723 41 H 5.520015 9.390063 2.146722 9.746110 5.204138 42 H 1.080769 6.922511 4.803401 8.247757 3.149717 43 H 7.584387 1.081201 9.807966 2.945854 8.443410 44 H 3.135163 8.478638 5.778292 8.578863 1.081215 45 H 9.135378 2.738637 11.322594 2.164555 9.573064 46 H 7.325109 4.028997 8.748645 2.148144 7.001277 47 H 10.886282 5.076643 13.148503 3.409853 10.947113 48 H 9.441324 5.892841 11.027367 3.411068 8.806475 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810332 6.134394 8.076453 7.512756 8.386289 33 H 5.731793 4.911082 6.825699 6.150329 7.008204 34 H 7.024734 6.428066 8.244551 7.740932 8.563113 35 H 6.187777 4.660798 7.125645 5.841433 6.979752 36 H 7.661133 6.340332 8.715503 7.574364 8.680343 37 H 6.510397 5.573793 7.606921 6.818058 7.743784 38 H 6.874854 5.163825 7.721989 6.239836 7.448449 39 H 8.704059 6.881572 9.575422 7.946320 9.241483 40 H 11.149970 10.190627 12.375469 11.514696 12.545634 41 H 11.133063 9.363933 12.047893 10.426387 11.729320 42 H 9.279291 8.531103 10.408252 9.744906 10.622493 43 H 2.927580 4.311145 4.259460 5.312241 5.292635 44 H 9.750853 8.196779 10.477768 9.042758 10.155908 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323072 3.301016 0.000000 34 H 9.926058 2.578044 1.778475 0.000000 35 H 8.219010 3.061664 4.289494 4.727678 0.000000 36 H 9.955253 2.501203 4.743093 4.520060 1.775665 37 H 9.049648 2.483879 4.905980 4.855764 1.774301 38 H 8.613634 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310303 4.507691 4.621308 3.490965 40 H 13.895280 4.521078 6.125993 4.662535 6.452676 41 H 12.859434 5.808501 6.569963 6.159498 5.525942 42 H 11.905658 4.726895 3.641063 2.544243 6.711925 43 H 6.626660 5.172336 4.590749 5.263000 5.934250 44 H 11.147441 6.857701 4.779904 5.184215 7.047454 45 H 4.583085 6.842664 5.943470 7.047648 6.647616 46 H 4.597652 5.563017 4.412896 5.915813 3.817466 47 H 2.673696 8.957247 7.720615 9.090492 8.141764 48 H 2.673387 8.041580 6.636985 8.267091 6.066381 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983405 4.821882 0.000000 39 H 3.133833 4.672218 2.394668 0.000000 40 H 4.961199 6.180781 6.006826 4.954205 0.000000 41 H 4.505164 6.274353 4.731615 2.501101 4.303187 42 H 6.195798 7.016085 4.496713 5.224889 4.234245 43 H 6.849198 5.674909 6.556670 8.261229 9.376035 44 H 7.091667 8.242645 3.647985 4.460055 6.724189 45 H 7.970144 6.712361 7.409569 9.223226 11.207135 46 H 5.513656 4.974403 4.242879 5.854035 9.416260 47 H 9.700413 8.515551 8.757525 10.637816 13.290356 48 H 7.821859 7.237628 6.324751 7.910420 11.839944 41 42 43 44 45 41 H 0.000000 42 H 5.989795 0.000000 43 H 10.432955 7.587129 0.000000 44 H 5.409292 4.166864 9.274829 0.000000 45 H 11.589694 9.337791 2.281257 10.236700 0.000000 46 H 8.334647 7.935683 4.777575 7.401005 4.298872 47 H 13.105051 11.246535 4.716191 11.429259 2.459456 48 H 10.351873 10.136306 6.332082 8.995905 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769178509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1226589655 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1852. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2406 904. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1852. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2266 83. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001266 -0.000001731 -0.000001407 2 9 0.000000841 -0.000001210 0.000001064 3 9 -0.000000682 0.000000882 0.000002682 4 8 -0.000000558 0.000000749 0.000000545 5 7 0.000000207 -0.000000531 0.000002447 6 7 0.000000144 -0.000000176 -0.000001438 7 7 -0.000000103 0.000000203 0.000002628 8 7 0.000000252 -0.000000551 0.000004152 9 7 -0.000000833 0.000001209 -0.000003391 10 6 -0.000000049 0.000000014 0.000000618 11 6 0.000000148 -0.000000223 -0.000000647 12 6 0.000000527 -0.000000740 0.000001205 13 6 -0.000000223 0.000000262 0.000001123 14 6 -0.000000376 0.000000564 -0.000001271 15 6 0.000000461 -0.000000600 -0.000001087 16 6 0.000000221 -0.000000346 0.000001254 17 6 -0.000000785 0.000001112 0.000001538 18 6 0.000000500 -0.000000697 -0.000001870 19 6 0.000000110 -0.000000179 0.000001862 20 6 -0.000000980 0.000001340 0.000002002 21 6 0.000000645 -0.000000922 0.000003135 22 6 0.000001126 -0.000001576 -0.000001848 23 6 -0.000000524 0.000000676 0.000002226 24 6 0.000000296 -0.000000285 -0.000002190 25 6 -0.000000219 0.000000247 0.000003672 26 6 0.000000589 -0.000000755 -0.000002794 27 6 -0.000000385 0.000000575 -0.000001924 28 6 0.000000307 -0.000000371 -0.000003101 29 6 -0.000000630 0.000000964 -0.000002214 30 6 -0.000000310 0.000000504 -0.000002837 31 6 -0.000000588 0.000000906 -0.000003128 32 1 0.000000542 -0.000000736 -0.000000569 33 1 0.000000560 -0.000000800 0.000000885 34 1 0.000000947 -0.000001340 0.000001081 35 1 -0.000000748 0.000001066 -0.000001300 36 1 -0.000000573 0.000000838 -0.000000886 37 1 -0.000000219 0.000000355 -0.000002081 38 1 -0.000000599 0.000000828 0.000001298 39 1 -0.000001171 0.000001612 0.000001340 40 1 0.000000457 -0.000000684 0.000001992 41 1 -0.000001471 0.000002005 0.000002261 42 1 0.000001045 -0.000001489 0.000003040 43 1 0.000001545 -0.000002108 -0.000002221 44 1 -0.000000582 0.000000732 0.000004213 45 1 0.000001067 -0.000001428 -0.000003045 46 1 -0.000000648 0.000000933 -0.000001444 47 1 0.000000589 -0.000000736 -0.000003579 48 1 -0.000001139 0.000001638 -0.000001988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004213 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000017 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= -6.50D-11 DEPred=-2.87D-11 R= 2.27D+00 Trust test= 2.27D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-4.05060157D-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= 1.87190244D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 -0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 -0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 -0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 -0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12651 0.00000 0.00000 0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85312 0.00000 0.00000 -0.00000 -0.00000 -2.85312 D6 -0.76855 -0.00000 0.00000 -0.00000 -0.00000 -0.76855 D7 1.34125 -0.00000 0.00000 -0.00000 -0.00000 1.34125 D8 3.00616 -0.00000 0.00000 -0.00000 -0.00000 3.00616 D9 0.01312 -0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01163 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00000 -0.00000 0.02243 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.085957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632886 2.627163 2 9 0 -3.562649 -1.018326 1.751360 3 9 0 -6.953605 -0.906267 -1.480917 4 8 0 -0.769907 0.275738 -1.203472 5 7 0 -2.138962 1.986191 0.764104 6 7 0 1.556370 -1.068361 0.257615 7 7 0 -1.855401 2.696731 -0.349218 8 7 0 -3.726592 3.486139 0.631577 9 7 0 8.613740 0.927701 -1.745984 10 6 0 -1.497856 -0.216097 -0.101691 11 6 0 -0.873055 -1.582466 0.305143 12 6 0 -1.381982 0.793748 1.068198 13 6 0 -2.971751 -0.418643 -0.466331 14 6 0 -0.802262 -2.536166 -0.888785 15 6 0 0.489352 -1.405859 0.914313 16 6 0 -3.934342 -0.803541 0.467689 17 6 0 -3.417774 -0.208093 -1.772176 18 6 0 2.655962 -0.964137 1.077936 19 6 0 -5.274485 -0.974067 0.158742 20 6 0 -4.752322 -0.368029 -2.134233 21 6 0 -3.261116 2.458868 1.325359 22 6 0 2.411911 -1.233555 2.402325 23 6 0 -5.660332 -0.748625 -1.156091 24 6 0 3.943109 -0.572113 0.491567 25 6 0 -2.836291 3.584669 -0.383278 26 6 0 5.139615 -0.644992 1.221768 27 6 0 3.982995 -0.109349 -0.832973 28 6 0 6.342535 -0.258795 0.652490 29 6 0 5.180530 0.278007 -1.414102 30 6 0 6.367949 0.206242 -0.671344 31 6 0 7.605687 0.603695 -1.263632 32 1 0 -1.531013 -2.008841 1.069240 33 1 0 -0.331495 1.063793 1.198761 34 1 0 -1.765608 0.383486 2.000929 35 1 0 -0.133803 -2.135168 -1.652089 36 1 0 -1.794011 -2.674797 -1.327288 37 1 0 -0.424437 -3.511184 -0.570307 38 1 0 -0.985483 1.225381 -1.277928 39 1 0 -2.686367 0.083352 -2.517768 40 1 0 -5.988713 -1.269687 0.918501 41 1 0 -5.088758 -0.202631 -3.151989 42 1 0 -3.687231 2.035985 2.224057 43 1 0 3.095208 -1.209194 3.239885 44 1 0 -2.900753 4.328112 -1.165688 45 1 0 5.137238 -1.017341 2.241174 46 1 0 3.057553 -0.056060 -1.396290 47 1 0 7.264157 -0.319507 1.222269 48 1 0 5.204199 0.637757 -2.437811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454875 0.000000 3 F 8.771110 4.686017 0.000000 4 O 4.545641 4.266736 6.301765 0.000000 5 N 4.998335 3.468239 6.048737 2.944710 0.000000 6 N 2.562172 5.332741 8.687258 3.058258 4.821027 7 N 5.869785 4.596604 6.344605 2.787338 1.350837 8 N 7.094561 4.644458 5.845466 4.734560 2.188144 9 N 9.345233 12.817288 15.677243 9.421900 11.092410 10 C 3.815777 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105432 6.373409 2.395721 3.814247 12 C 3.593730 2.916441 6.358539 2.409036 1.444788 13 C 4.998378 2.372116 4.137913 2.423563 2.826789 14 C 3.952747 4.110223 6.391105 2.829643 4.997052 15 C 1.749184 4.155664 7.834815 2.983037 4.293786 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233248 3.618393 3.615851 2.751130 3.589285 18 C 2.536737 6.255202 9.944589 4.298684 5.638637 19 C 6.554720 2.338541 2.347876 4.869175 4.354435 20 C 7.394371 4.115342 2.358425 4.140095 4.557671 21 C 5.883988 3.516145 5.730078 4.167393 1.340768 22 C 1.712529 6.013771 10.143943 5.040208 5.810420 23 C 7.505944 3.595314 1.342728 4.996781 4.854525 24 C 3.975737 7.623816 11.078841 5.079815 6.603846 25 C 7.016565 5.125606 6.190767 3.986438 2.087555 26 C 4.702765 8.726353 12.394303 6.453834 7.753081 27 C 4.966845 8.027562 10.984722 4.782848 6.664855 28 C 6.077140 9.994852 13.481765 7.370017 8.774292 29 C 6.285552 9.388493 12.191972 5.954163 7.825435 30 C 6.759513 10.294942 13.392419 7.158001 8.808874 31 C 8.184060 11.681304 14.638996 8.382228 10.048940 32 H 2.797434 2.360921 6.092903 3.311163 4.052529 33 H 3.241572 3.883419 7.410409 2.565923 2.075255 34 H 3.293314 2.292753 6.379814 3.357263 2.058590 35 H 4.400734 4.958607 6.931753 2.533447 5.181144 36 H 4.822409 3.917914 5.456438 3.125665 5.120325 37 H 3.893464 4.631722 7.088359 3.855000 5.911124 38 H 5.145149 4.566463 6.340631 0.976646 2.465612 39 H 6.426967 4.495221 4.501525 2.331782 3.832901 40 H 6.972903 2.577328 2.611570 5.841836 5.044320 41 H 8.347077 5.199730 2.601008 4.762146 5.369174 42 H 5.780773 3.093183 5.749164 4.832929 2.128633 43 H 2.449399 6.824895 11.106592 6.073512 6.613358 44 H 7.958253 6.126310 6.627496 4.578610 3.128740 45 H 4.435313 8.713664 12.651276 6.959310 8.009122 46 H 4.893349 7.393289 10.047552 3.846650 5.986807 47 H 6.780769 10.862228 14.484345 8.413365 9.692512 48 H 7.109455 9.856439 12.292756 6.111022 8.123580 6 7 8 9 10 6 N 0.000000 7 N 5.117065 0.000000 8 N 6.985199 2.255322 0.000000 9 N 7.602970 10.709031 12.825061 0.000000 10 C 3.191199 2.945111 4.383092 10.308072 0.000000 11 C 2.483680 4.438999 5.825803 10.025335 1.556552 12 C 3.571892 2.419616 3.596776 10.385184 1.549792 13 C 4.631426 3.311420 4.125834 11.733446 1.531780 14 C 3.005300 5.365021 6.865228 10.069472 2.546780 15 C 1.297568 4.891382 6.464191 8.861623 2.529189 16 C 5.501107 4.152257 4.297834 12.858924 2.570165 17 C 5.440793 3.592189 4.418228 12.085034 2.544930 18 C 1.375824 5.982568 7.793663 6.859205 4.382384 19 C 6.832222 5.042114 4.744785 14.146643 3.860734 20 C 6.783141 4.579430 4.853497 13.434332 3.840033 21 C 6.065443 2.199277 1.324117 12.360818 3.507278 22 C 2.314956 6.420911 7.943065 7.768023 4.753062 23 C 7.360814 5.196058 4.986815 14.384268 4.326840 24 C 2.448983 6.709320 8.678324 5.391741 5.484779 25 C 6.430934 1.323533 1.353615 11.832991 4.039372 26 C 3.734766 7.909827 9.799193 4.832231 6.781705 27 C 2.828002 6.495766 8.631927 4.832480 5.530452 28 C 4.870184 8.771813 10.743011 3.509818 7.876696 29 C 4.212111 7.515885 9.685748 3.509869 6.824031 30 C 5.063484 8.598244 10.693693 2.592090 7.897706 31 C 6.457879 9.732890 11.845710 1.163535 9.213939 32 H 3.327938 4.925409 5.933541 10.929995 2.141520 33 H 2.999312 2.717539 4.209054 9.418454 2.165571 34 H 4.022753 3.298842 3.917529 11.048366 2.202772 35 H 2.764369 5.292317 7.051407 9.268738 2.819079 36 H 4.039506 5.460193 6.747529 11.021551 2.763151 37 H 3.252143 6.374539 7.830152 10.137779 3.497059 38 H 3.752355 1.945284 4.033722 9.615237 1.929745 39 H 5.199039 3.496120 4.751778 11.357860 2.709179 40 H 7.576647 5.867184 5.274220 15.005320 4.724260 41 H 7.518817 5.168793 5.456912 13.820744 4.711589 42 H 6.403062 3.227062 2.154179 12.973180 3.908240 43 H 3.358837 7.255787 8.682532 7.738178 5.766161 44 H 7.142385 2.102567 2.149672 12.020112 4.873402 45 H 4.093864 8.330754 10.071723 5.636194 7.082054 46 H 2.452286 5.728118 7.917325 5.653432 4.738497 47 H 5.836966 9.733119 11.645961 3.491050 8.862078 48 H 4.845907 7.644577 9.863744 3.491083 7.148711 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060891 0.000000 15 C 1.502808 2.892031 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827785 4.486795 17 C 3.560864 3.635362 1.395886 3.611261 4.890552 18 C 3.665174 4.404004 5.861184 4.277684 2.217225 19 C 4.445691 4.370796 2.449857 4.851623 5.829164 20 C 4.740688 4.792127 2.440265 4.674926 6.151900 21 C 4.803754 2.523866 3.402052 5.991558 5.401026 22 C 3.912916 4.503718 6.154436 4.781119 2.437232 23 C 5.074299 5.062672 2.795197 5.183396 6.522050 24 C 4.924530 5.527628 6.982578 5.318027 3.578027 25 C 5.570234 3.465695 4.006464 6.469733 6.135880 26 C 6.153963 6.680179 8.288255 6.583075 4.722117 27 C 5.200634 5.763074 6.971267 5.365746 4.115760 28 C 7.344215 7.806973 9.382602 7.655721 5.970264 29 C 6.562244 7.035224 8.236702 6.632445 5.501279 30 C 7.522309 7.964459 9.362825 7.679844 6.298498 31 C 8.895472 9.287183 10.656597 8.982920 7.708695 32 H 1.094783 2.806548 2.638642 2.154765 2.114112 33 H 2.845088 1.092472 3.455590 4.187980 2.617992 34 H 2.745416 1.088793 2.861043 4.219342 3.076903 35 H 2.163962 4.187656 3.522276 1.090995 2.739824 36 H 2.169373 4.235437 2.686736 1.093193 3.442199 37 H 2.165092 4.704682 4.007921 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786058 3.728871 39 H 3.745914 3.881396 2.131158 3.614597 4.907353 40 H 5.161782 5.049964 3.426966 5.636446 6.479497 41 H 5.623865 5.704641 3.426534 5.379733 7.006988 42 H 4.969407 2.862400 3.711509 6.238381 5.568264 43 H 4.949662 5.364069 7.153251 5.830698 3.498206 44 H 6.419488 4.448443 4.798523 7.183220 6.978369 45 H 6.339653 6.867034 8.569990 6.883395 4.849160 46 H 4.546919 5.148335 6.111366 4.615914 3.708975 47 H 8.285553 8.718876 10.374729 8.627701 6.868258 48 H 7.027532 7.462856 8.476371 6.967844 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620446 6.751667 0.000000 19 C 1.385825 2.786133 7.983546 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439789 4.090471 6.840321 4.147252 4.709971 22 C 6.648508 7.243152 1.373373 8.011347 8.523833 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880886 7.709710 1.467739 9.232355 9.085537 25 C 4.602853 4.080712 7.279535 5.198140 4.728725 26 C 9.106617 9.076535 2.508201 10.473385 10.449396 27 C 8.053437 7.460779 2.478558 9.350517 8.835493 28 C 10.292964 10.057097 3.777477 11.649487 11.440000 29 C 9.369726 8.619474 3.758539 10.646542 9.979854 30 C 10.414137 9.856159 4.267155 11.731515 11.230773 31 C 11.753726 11.065004 5.695684 13.054169 12.426688 32 H 2.755104 3.856968 4.315350 3.989153 4.830252 33 H 4.123338 4.468700 3.612755 5.446804 5.718626 34 H 2.909170 4.161242 4.713628 4.189132 5.156045 35 H 4.550910 3.809528 4.075186 5.572600 4.968496 36 H 3.362225 2.986496 5.339825 4.149032 3.837179 37 H 4.552823 4.616813 4.323542 5.521906 5.572780 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524323 3.870426 2.149189 40 H 2.154289 3.869942 8.651542 1.083857 3.414797 41 H 3.846535 2.167049 8.857361 3.404489 1.084607 42 H 3.347955 4.591119 7.109882 3.980618 5.090029 43 H 7.567311 8.279003 2.219688 8.921911 9.548425 44 H 5.483620 4.605681 7.994925 5.958341 5.140051 45 H 9.245784 9.484202 2.740928 10.618021 10.833706 46 H 7.274596 6.488009 2.666022 8.525475 7.850862 47 H 11.234325 11.094267 4.655302 12.600678 12.476547 48 H 9.697020 8.688898 4.628180 10.915260 10.011797 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711884 8.835077 0.000000 24 C 7.860210 2.536350 9.745358 0.000000 25 C 2.089820 7.649739 5.229712 8.000278 0.000000 26 C 8.956392 3.029933 11.059105 1.403614 9.169585 27 C 7.983187 3.768196 9.669892 1.403619 7.768569 28 C 10.003427 4.411563 12.148239 2.425141 10.004793 29 C 9.139047 4.951281 10.892420 2.426003 8.733042 30 C 10.088609 5.212552 12.075855 2.799651 9.808914 31 C 11.323955 6.617405 13.335201 4.228207 10.894776 32 H 4.797841 4.233773 4.857109 5.688928 5.924602 33 H 3.247297 3.775269 6.101368 4.631258 3.889945 34 H 2.645779 4.497511 5.139779 5.981704 4.132600 35 H 6.304796 4.871534 5.719356 4.864115 6.452121 36 H 5.961833 5.803187 4.322948 6.375269 6.415484 37 H 6.876178 4.697766 5.948905 5.370397 7.496876 38 H 3.671117 5.579688 5.075997 5.536525 3.129238 39 H 4.554452 7.206524 3.375028 7.309970 4.103382 40 H 4.637612 8.530739 2.164087 9.965438 5.932720 41 H 5.520009 9.390061 2.146722 9.746108 5.204134 42 H 1.080769 6.922514 4.803393 8.247774 3.149717 43 H 7.584388 1.081201 9.807966 2.945855 8.443407 44 H 3.135163 8.478635 5.778289 8.578877 1.081215 45 H 9.135376 2.738636 11.322594 2.164555 9.573057 46 H 7.325149 4.028998 8.748649 2.148144 7.001322 47 H 10.886292 5.076643 13.148503 3.409853 10.947119 48 H 9.441369 5.892843 11.027370 3.411068 8.806525 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810333 6.134392 8.076454 7.512754 8.386288 33 H 5.731799 4.911113 6.825710 6.150360 7.008226 34 H 7.024740 6.428088 8.244561 7.740955 8.563131 35 H 6.187780 4.660785 7.125645 5.841420 6.979745 36 H 7.661134 6.340321 8.715502 7.574352 8.680337 37 H 6.510397 5.573771 7.606916 6.818036 7.743770 38 H 6.874853 5.163842 7.721991 6.239854 7.448460 39 H 8.704057 6.881573 9.575420 7.946321 9.241483 40 H 11.149973 10.190633 12.375473 11.514702 12.545639 41 H 11.133061 9.363932 12.047890 10.426386 11.729318 42 H 9.279301 8.531134 10.408268 9.744940 10.622521 43 H 2.927579 4.311148 4.259460 5.312243 5.292637 44 H 9.750858 8.196813 10.477779 9.042797 10.155935 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323096 3.301015 0.000000 34 H 9.926078 2.578043 1.778475 0.000000 35 H 8.219001 3.061664 4.289497 4.727679 0.000000 36 H 9.955245 2.501202 4.743094 4.520059 1.775665 37 H 9.049631 2.483880 4.905982 4.855764 1.774301 38 H 8.613647 4.033235 2.566671 3.473944 3.486924 39 H 10.381232 4.310306 4.507690 4.621309 3.490961 40 H 13.895286 4.521079 6.125993 4.662536 6.452671 41 H 12.859432 5.808503 6.569963 6.159498 5.525936 42 H 11.905689 4.726890 3.641065 2.544243 6.711920 43 H 6.626662 5.172336 4.590746 5.263000 5.934253 44 H 11.147473 6.857701 4.779904 5.184215 7.047452 45 H 4.583085 6.842666 5.943466 7.047646 6.647625 46 H 4.597652 5.563015 4.412937 5.915842 3.817444 47 H 2.673696 8.957247 7.720621 9.090498 8.141767 48 H 2.673388 8.041578 6.637023 8.267120 6.066361 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983408 4.821882 0.000000 39 H 3.133836 4.672218 2.394668 0.000000 40 H 4.961192 6.180778 6.006827 4.954205 0.000000 41 H 4.505163 6.274352 4.731615 2.501101 4.303187 42 H 6.195789 7.016080 4.496712 5.224883 4.234237 43 H 6.849199 5.674912 6.556663 8.261225 9.376038 44 H 7.091666 8.242644 3.647985 4.460052 6.724187 45 H 7.970151 6.712370 7.409561 9.223223 11.207137 46 H 5.513640 4.974373 4.242905 5.854038 9.416266 47 H 9.700415 8.515551 8.757524 10.637814 13.290360 48 H 7.821843 7.237598 6.324777 7.910423 11.839951 41 42 43 44 45 41 H 0.000000 42 H 5.989787 0.000000 43 H 10.432953 7.587132 0.000000 44 H 5.409287 4.166865 9.274824 0.000000 45 H 11.589692 9.337791 2.281253 10.236693 0.000000 46 H 8.334647 7.935721 4.777578 7.401051 4.298872 47 H 13.105048 11.246546 4.716190 11.429264 2.459456 48 H 10.351872 10.136349 6.332085 8.995958 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1767068539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1224479514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2708 1520. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001220 -0.000001761 -0.000001500 2 9 0.000000816 -0.000001195 0.000000980 3 9 -0.000000690 0.000000877 0.000002691 4 8 -0.000000603 0.000000771 0.000000493 5 7 0.000000419 -0.000000631 0.000002256 6 7 0.000000193 -0.000000152 -0.000001383 7 7 -0.000000198 0.000000176 0.000002661 8 7 0.000000274 -0.000000351 0.000003933 9 7 -0.000000791 0.000001243 -0.000003409 10 6 0.000000037 -0.000000015 0.000000671 11 6 0.000000170 -0.000000134 -0.000000564 12 6 0.000000505 -0.000000681 0.000001171 13 6 -0.000000170 0.000000296 0.000001069 14 6 -0.000000366 0.000000497 -0.000001285 15 6 0.000000431 -0.000000615 -0.000001025 16 6 0.000000229 -0.000000403 0.000001506 17 6 -0.000000863 0.000001115 0.000001450 18 6 0.000000446 -0.000000729 -0.000001860 19 6 0.000000101 -0.000000174 0.000001877 20 6 -0.000001012 0.000001320 0.000002026 21 6 0.000000673 -0.000000908 0.000003172 22 6 0.000001198 -0.000001547 -0.000001899 23 6 -0.000000481 0.000000728 0.000002092 24 6 0.000000262 -0.000000305 -0.000002189 25 6 -0.000000298 0.000000167 0.000003859 26 6 0.000000657 -0.000000761 -0.000002810 27 6 -0.000000382 0.000000618 -0.000001966 28 6 0.000000301 -0.000000383 -0.000003130 29 6 -0.000000601 0.000000963 -0.000002159 30 6 -0.000000274 0.000000515 -0.000002858 31 6 -0.000000716 0.000000860 -0.000003072 32 1 0.000000535 -0.000000735 -0.000000578 33 1 0.000000545 -0.000000793 0.000000889 34 1 0.000000916 -0.000001377 0.000001102 35 1 -0.000000733 0.000001079 -0.000001313 36 1 -0.000000591 0.000000837 -0.000000897 37 1 -0.000000224 0.000000359 -0.000002078 38 1 -0.000000596 0.000000823 0.000001307 39 1 -0.000001143 0.000001610 0.000001353 40 1 0.000000449 -0.000000684 0.000002006 41 1 -0.000001461 0.000001997 0.000002287 42 1 0.000000986 -0.000001517 0.000003138 43 1 0.000001560 -0.000002097 -0.000002221 44 1 -0.000000569 0.000000694 0.000004240 45 1 0.000001053 -0.000001447 -0.000003029 46 1 -0.000000639 0.000000942 -0.000001433 47 1 0.000000572 -0.000000743 -0.000003586 48 1 -0.000001149 0.000001653 -0.000001988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004240 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000028 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= 3.09D-11 DEPred=-2.09D-12 R=-1.48D+01 Trust test=-1.48D+01 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.32268620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190244D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -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 0.000032 0.000004 NO Predicted change in Energy=-8.069983D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632921 2.627158 2 9 0 -3.562643 -1.018309 1.751369 3 9 0 -6.953616 -0.906253 -1.480889 4 8 0 -0.769909 0.275711 -1.203490 5 7 0 -2.138939 1.986191 0.764080 6 7 0 1.556364 -1.068368 0.257616 7 7 0 -1.855382 2.696717 -0.349252 8 7 0 -3.726551 3.486158 0.631557 9 7 0 8.613722 0.927763 -1.745960 10 6 0 -1.497855 -0.216110 -0.101701 11 6 0 -0.873060 -1.582478 0.305143 12 6 0 -1.381968 0.793744 1.068180 13 6 0 -2.971753 -0.418649 -0.466331 14 6 0 -0.802271 -2.536188 -0.888778 15 6 0 0.489348 -1.405875 0.914312 16 6 0 -3.934342 -0.803532 0.467699 17 6 0 -3.417782 -0.208108 -1.772175 18 6 0 2.655957 -0.964151 1.077936 19 6 0 -5.274488 -0.974051 0.158760 20 6 0 -4.752333 -0.368038 -2.134223 21 6 0 -3.261080 2.458888 1.325344 22 6 0 2.411909 -1.233584 2.402322 23 6 0 -5.660340 -0.748618 -1.156073 24 6 0 3.943101 -0.572114 0.491570 25 6 0 -2.836261 3.584668 -0.383309 26 6 0 5.139612 -0.645024 1.221760 27 6 0 3.982979 -0.109304 -0.832954 28 6 0 6.342530 -0.258812 0.652488 29 6 0 5.180512 0.278068 -1.414078 30 6 0 6.367936 0.206272 -0.671330 31 6 0 7.605671 0.603743 -1.263612 32 1 0 -1.531021 -2.008845 1.069242 33 1 0 -0.331477 1.063782 1.198736 34 1 0 -1.765593 0.383492 2.000915 35 1 0 -0.133808 -2.135199 -1.652084 36 1 0 -1.794021 -2.674815 -1.327283 37 1 0 -0.424454 -3.511206 -0.570293 38 1 0 -0.985480 1.225355 -1.277952 39 1 0 -2.686376 0.083325 -2.517772 40 1 0 -5.988713 -1.269659 0.918527 41 1 0 -5.088773 -0.202647 -3.151978 42 1 0 -3.687191 2.036020 2.224050 43 1 0 3.095208 -1.209227 3.239881 44 1 0 -2.900721 4.328103 -1.165725 45 1 0 5.137240 -1.017411 2.241153 46 1 0 3.057534 -0.055991 -1.396263 47 1 0 7.264155 -0.319547 1.222258 48 1 0 5.204176 0.637854 -2.437773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545657 4.266737 6.301764 0.000000 5 N 4.998354 3.468240 6.048738 2.944710 0.000000 6 N 2.562172 5.332733 8.687258 3.058256 4.821007 7 N 5.869806 4.596603 6.344603 2.787336 1.350837 8 N 7.094578 4.644466 5.845482 4.734564 2.188144 9 N 9.345231 12.817268 15.677241 9.421888 11.092353 10 C 3.815788 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395722 3.814246 12 C 3.593747 2.916441 6.358538 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826790 14 C 3.952738 4.110230 6.391113 2.829641 4.997052 15 C 1.749183 4.155659 7.834815 2.983043 4.293783 16 C 5.235003 1.353551 3.594936 3.737816 3.330746 17 C 6.233253 3.618393 3.615851 2.751129 3.589286 18 C 2.536736 6.255192 9.944588 4.298688 5.638621 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394374 4.115342 2.358425 4.140093 4.557672 21 C 5.884003 3.516154 5.730091 4.167397 1.340768 22 C 1.712529 6.013764 10.143941 5.040221 5.810423 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623803 11.078840 5.079813 6.603817 25 C 7.016585 5.125610 6.190773 3.986440 2.087555 26 C 4.702764 8.726344 12.394303 6.453839 7.753069 27 C 4.966844 8.027542 10.984720 4.782832 6.664796 28 C 6.077139 9.994840 13.481765 7.370017 8.774270 29 C 6.285551 9.388472 12.191971 5.954147 7.825371 30 C 6.759511 10.294924 13.392418 7.157992 8.808828 31 C 8.184059 11.681284 14.638994 8.382217 10.048887 32 H 2.797431 2.360921 6.092900 3.311163 4.052530 33 H 3.241595 3.883418 7.410409 2.565925 2.075255 34 H 3.293328 2.292751 6.379811 3.357263 2.058590 35 H 4.400725 4.958614 6.931768 2.533446 5.181145 36 H 4.822403 3.917925 5.456449 3.125657 5.120326 37 H 3.893448 4.631725 7.088365 3.855000 5.911124 38 H 5.145168 4.566463 6.340630 0.976647 2.465611 39 H 6.426974 4.495221 4.501526 2.331779 3.832902 40 H 6.972899 2.577328 2.611570 5.841835 5.044320 41 H 8.347081 5.199730 2.601008 4.762144 5.369175 42 H 5.780785 3.093196 5.749181 4.832934 2.128633 43 H 2.449400 6.824888 11.106590 6.073526 6.613364 44 H 7.958273 6.126312 6.627501 4.578610 3.128740 45 H 4.435312 8.713659 12.651275 6.959321 8.009130 46 H 4.893347 7.393266 10.047549 3.846623 5.986729 47 H 6.780769 10.862218 14.484345 8.413369 9.692499 48 H 7.109453 9.856414 12.292754 6.110998 8.123498 6 7 8 9 10 6 N 0.000000 7 N 5.117046 0.000000 8 N 6.985179 2.255322 0.000000 9 N 7.602970 10.708974 12.824987 0.000000 10 C 3.191192 2.945109 4.383098 10.308056 0.000000 11 C 2.483680 4.438998 5.825807 10.025336 1.556551 12 C 3.571872 2.419616 3.596777 10.385141 1.549792 13 C 4.631422 3.311419 4.125845 11.733435 1.531781 14 C 3.005308 5.365018 6.865237 10.069490 2.546780 15 C 1.297568 4.891381 6.464189 8.861623 2.529189 16 C 5.501102 4.152255 4.297845 12.858910 2.570165 17 C 5.440792 3.592187 4.418242 12.085031 2.544930 18 C 1.375824 5.982557 7.793645 6.859204 4.382380 19 C 6.832218 5.042112 4.744798 14.146633 3.860735 20 C 6.783142 4.579428 4.853513 13.434331 3.840033 21 C 6.065422 2.199277 1.324118 12.360751 3.507283 22 C 2.314956 6.420919 7.943064 7.768021 4.753066 23 C 7.360813 5.196056 4.986831 14.384264 4.326840 24 C 2.448983 6.709295 8.678291 5.391741 5.484771 25 C 6.430916 1.323533 1.353615 11.832923 4.039375 26 C 3.734764 7.909821 9.799177 4.832231 6.781702 27 C 2.828004 6.495705 8.631860 4.832480 5.530432 28 C 4.870183 8.771795 10.742980 3.509818 7.876690 29 C 4.212113 7.515818 9.685672 3.509869 6.824011 30 C 5.063484 8.598198 10.693635 2.592090 7.897692 31 C 6.457880 9.732837 11.845643 1.163535 9.213923 32 H 3.327939 4.925408 5.933547 10.929997 2.141520 33 H 2.999287 2.717541 4.209052 9.418404 2.165571 34 H 4.022734 3.298841 3.917529 11.048324 2.202771 35 H 2.764374 5.292315 7.051417 9.268755 2.819081 36 H 4.039512 5.460189 6.747541 11.021568 2.763150 37 H 3.252158 6.374537 7.830159 10.137814 3.497059 38 H 3.752347 1.945282 4.033724 9.615210 1.929745 39 H 5.199040 3.496119 4.751790 11.357860 2.709178 40 H 7.576642 5.867182 5.274232 15.005308 4.724261 41 H 7.518820 5.168791 5.456928 13.820748 4.711589 42 H 6.403043 3.227062 2.154179 12.973113 3.908248 43 H 3.358837 7.255799 8.682534 7.738173 5.766166 44 H 7.142368 2.102566 2.149672 12.020041 4.873403 45 H 4.093860 8.330769 10.071729 5.636195 7.082057 46 H 2.452291 5.728035 7.917240 5.653431 4.738470 47 H 5.836964 9.733111 11.645941 3.491050 8.862075 48 H 4.845911 7.644488 9.863646 3.491083 7.148685 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905660 3.060896 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827792 4.486793 17 C 3.560864 3.635362 1.395886 3.611266 4.890554 18 C 3.665174 4.403990 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851632 5.829162 20 C 4.740689 4.792127 2.440265 4.674933 6.151901 21 C 4.803758 2.523866 3.402062 5.991566 5.401023 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074300 5.062672 2.795197 5.183405 6.522050 24 C 4.924530 5.527604 6.982573 5.318036 3.578027 25 C 5.570235 3.465695 4.006469 6.469736 6.135879 26 C 6.153961 6.680169 8.288253 6.583073 4.722116 27 C 5.200637 5.763026 6.971256 5.365771 4.115762 28 C 7.344214 7.806954 9.382599 7.655725 5.970263 29 C 6.562247 7.035174 8.236690 6.632471 5.501280 30 C 7.522310 7.964423 9.362817 7.679859 6.298498 31 C 8.895473 9.287142 10.656587 8.982937 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187977 2.617987 34 H 2.745414 1.088793 2.861040 4.219342 3.076897 35 H 2.163962 4.187654 3.522284 1.090995 2.739822 36 H 2.169374 4.235438 2.686741 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786057 3.728875 39 H 3.745913 3.881395 2.131157 3.614598 4.907356 40 H 5.161783 5.049963 3.426966 5.636455 6.479495 41 H 5.623865 5.704642 3.426534 5.379739 7.006990 42 H 4.969413 2.862401 3.711523 6.238393 5.568261 43 H 4.949662 5.364073 7.153253 5.830694 3.498206 44 H 6.419489 4.448443 4.798526 7.183223 6.978369 45 H 6.339649 6.867039 8.569991 6.883382 4.849156 46 H 4.546923 5.148272 6.111350 4.615952 3.708979 47 H 8.285551 8.718865 10.374727 8.627700 6.868257 48 H 7.027536 7.462794 8.476355 6.967879 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620440 6.751669 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439800 4.090482 6.840302 4.147264 4.709984 22 C 6.648505 7.243157 1.373373 8.011344 8.523836 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880877 7.709710 1.467739 9.232349 9.085538 25 C 4.602857 4.080719 7.279522 5.198145 4.728733 26 C 9.106612 9.076538 2.508201 10.473381 10.449398 27 C 8.053423 7.460775 2.478558 9.350507 8.835492 28 C 10.292956 10.057099 3.777476 11.649482 11.440003 29 C 9.369712 8.619470 3.758539 10.646532 9.979853 30 C 10.414126 9.856158 4.267155 11.731506 11.230773 31 C 11.753713 11.065001 5.695683 13.054159 12.426688 32 H 2.755102 3.856964 4.315350 3.989151 4.830248 33 H 4.123337 4.468701 3.612737 5.446803 5.718626 34 H 2.909167 4.161241 4.713612 4.189129 5.156043 35 H 4.550920 3.809539 4.075187 5.572613 4.968510 36 H 3.362236 2.986498 5.339827 4.149045 3.837184 37 H 4.552827 4.616815 4.323550 5.521911 5.572784 38 H 3.982395 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524327 3.870426 2.149190 40 H 2.154289 3.869942 8.651536 1.083857 3.414797 41 H 3.846536 2.167049 8.857364 3.404489 1.084607 42 H 3.347971 4.591133 7.109861 3.980636 5.090046 43 H 7.567308 8.279008 2.219687 8.921907 9.548429 44 H 5.483624 4.605687 7.994913 5.958345 5.140058 45 H 9.245782 9.484206 2.740926 10.618019 10.833709 46 H 7.274579 6.488002 2.666023 8.525463 7.850858 47 H 11.234319 11.094270 4.655302 12.600673 12.476550 48 H 9.697003 8.688891 4.628180 10.915247 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853980 0.000000 23 C 4.711897 8.835076 0.000000 24 C 7.860177 2.536349 9.745356 0.000000 25 C 2.089819 7.649744 5.229718 8.000250 0.000000 26 C 8.956374 3.029933 11.059104 1.403614 9.169575 27 C 7.983123 3.768194 9.669888 1.403619 7.768504 28 C 10.003397 4.411562 12.148237 2.425141 10.004769 29 C 9.138976 4.951279 10.892416 2.426002 8.732968 30 C 10.088555 5.212550 12.075852 2.799651 9.808861 31 C 11.323893 6.617402 13.335198 4.228206 10.894714 32 H 4.797847 4.233772 4.857106 5.688929 5.924605 33 H 3.247294 3.775273 6.101368 4.631227 3.889945 34 H 2.645779 4.497509 5.139776 5.981680 4.132600 35 H 6.304804 4.871529 5.719370 4.864121 6.452125 36 H 5.961845 5.803185 4.322959 6.375276 6.415487 37 H 6.876184 4.697761 5.948910 5.370415 7.496880 38 H 3.671119 5.579700 5.075996 5.536516 3.129239 39 H 4.554462 7.206531 3.375028 7.309973 4.103389 40 H 4.637623 8.530733 2.164087 9.965430 5.932724 41 H 5.520022 9.390065 2.146722 9.746112 5.204142 42 H 1.080769 6.922508 4.803411 8.247739 3.149716 43 H 7.584387 1.081201 9.807965 2.945853 8.443415 44 H 3.135163 8.478642 5.778294 8.578850 1.081215 45 H 9.135379 2.738638 11.322594 2.164555 9.573069 46 H 7.325070 4.028996 8.748643 2.148144 7.001235 47 H 10.886271 5.076643 13.148503 3.409853 10.947107 48 H 9.441280 5.892840 11.027364 3.411068 8.806427 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134395 8.076453 7.512757 8.386290 33 H 5.731786 4.911053 6.825688 6.150299 7.008182 34 H 7.024727 6.428044 8.244541 7.740908 8.563095 35 H 6.187775 4.660811 7.125646 5.841447 6.979759 36 H 7.661132 6.340342 8.715504 7.574375 8.680350 37 H 6.510399 5.573814 7.606927 6.818081 7.743799 38 H 6.874855 5.163809 7.721986 6.239819 7.448439 39 H 8.704062 6.881571 9.575424 7.946319 9.241484 40 H 11.149966 10.190621 12.375465 11.514690 12.545629 41 H 11.133066 9.363935 12.047896 10.426390 11.729323 42 H 9.279280 8.531073 10.408235 9.744872 10.622466 43 H 2.927580 4.311143 4.259459 5.312238 5.292633 44 H 9.750849 8.196747 10.477756 9.042721 10.155882 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323048 3.301017 0.000000 34 H 9.926039 2.578045 1.778475 0.000000 35 H 8.219018 3.061664 4.289491 4.727677 0.000000 36 H 9.955260 2.501204 4.743092 4.520061 1.775665 37 H 9.049664 2.483879 4.905979 4.855763 1.774301 38 H 8.613622 4.033235 2.566673 3.473943 3.486925 39 H 10.381233 4.310301 4.507691 4.621307 3.490970 40 H 13.895275 4.521077 6.125992 4.662533 6.452683 41 H 12.859437 5.808499 6.569964 6.159496 5.525950 42 H 11.905626 4.726900 3.641061 2.544244 6.711931 43 H 6.626658 5.172335 4.590754 5.263001 5.934247 44 H 11.147409 6.857702 4.779904 5.184215 7.047456 45 H 4.583086 6.842662 5.943473 7.047649 6.647608 46 H 4.597651 5.563020 4.412858 5.915785 3.817488 47 H 2.673696 8.957246 7.720608 9.090485 8.141762 48 H 2.673387 8.041583 6.636948 8.267063 6.066399 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983402 4.821882 0.000000 39 H 3.133831 4.672218 2.394668 0.000000 40 H 4.961207 6.180784 6.006826 4.954205 0.000000 41 H 4.505166 6.274355 4.731615 2.501102 4.303187 42 H 6.195807 7.016090 4.496715 5.224895 4.234254 43 H 6.849197 5.674906 6.556678 8.261233 9.376031 44 H 7.091668 8.242646 3.647985 4.460058 6.724191 45 H 7.970138 6.712354 7.409575 9.223230 11.207132 46 H 5.513672 4.974433 4.242854 5.854032 9.416254 47 H 9.700412 8.515553 8.757525 10.637819 13.290353 48 H 7.821874 7.237656 6.324728 7.910418 11.839938 41 42 43 44 45 41 H 0.000000 42 H 5.989803 0.000000 43 H 10.432958 7.587125 0.000000 44 H 5.409295 4.166864 9.274835 0.000000 45 H 11.589696 9.337790 2.281260 10.236707 0.000000 46 H 8.334648 7.935647 4.777573 7.400962 4.298872 47 H 13.105054 11.246522 4.716191 11.429253 2.459457 48 H 10.351876 10.136265 6.332078 8.995855 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1770691511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228102885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001317 -0.000001681 -0.000001263 2 9 0.000000859 -0.000001212 0.000001056 3 9 -0.000000700 0.000000885 0.000002662 4 8 -0.000000495 0.000000777 0.000000662 5 7 0.000000148 -0.000000444 0.000002591 6 7 0.000000114 -0.000000170 -0.000001461 7 7 -0.000000105 0.000000186 0.000002678 8 7 0.000000312 -0.000000665 0.000004255 9 7 -0.000000789 0.000001230 -0.000003401 10 6 -0.000000178 0.000000093 0.000000470 11 6 0.000000135 -0.000000348 -0.000000661 12 6 0.000000492 -0.000000768 0.000001204 13 6 -0.000000317 0.000000186 0.000001261 14 6 -0.000000402 0.000000642 -0.000001229 15 6 0.000000483 -0.000000622 -0.000001233 16 6 0.000000294 -0.000000290 0.000001056 17 6 -0.000000690 0.000001106 0.000001633 18 6 0.000000586 -0.000000658 -0.000001815 19 6 0.000000141 -0.000000180 0.000001879 20 6 -0.000000935 0.000001371 0.000001945 21 6 0.000000580 -0.000000960 0.000003087 22 6 0.000001064 -0.000001601 -0.000001915 23 6 -0.000000578 0.000000616 0.000002340 24 6 0.000000223 -0.000000277 -0.000002205 25 6 -0.000000202 0.000000359 0.000003484 26 6 0.000000567 -0.000000759 -0.000002768 27 6 -0.000000362 0.000000541 -0.000001882 28 6 0.000000356 -0.000000305 -0.000003244 29 6 -0.000000575 0.000000975 -0.000002208 30 6 -0.000000248 0.000000499 -0.000002808 31 6 -0.000000712 0.000000845 -0.000003080 32 1 0.000000542 -0.000000731 -0.000000579 33 1 0.000000590 -0.000000823 0.000000875 34 1 0.000000985 -0.000001311 0.000001111 35 1 -0.000000744 0.000001061 -0.000001316 36 1 -0.000000566 0.000000842 -0.000000879 37 1 -0.000000211 0.000000350 -0.000002083 38 1 -0.000000600 0.000000791 0.000001276 39 1 -0.000001213 0.000001613 0.000001316 40 1 0.000000452 -0.000000683 0.000001977 41 1 -0.000001475 0.000002009 0.000002253 42 1 0.000001096 -0.000001504 0.000002996 43 1 0.000001510 -0.000002125 -0.000002215 44 1 -0.000000589 0.000000753 0.000004215 45 1 0.000001078 -0.000001410 -0.000003055 46 1 -0.000000664 0.000000918 -0.000001444 47 1 0.000000568 -0.000000733 -0.000003570 48 1 -0.000001145 0.000001611 -0.000001966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004255 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000047 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= 1.86D-11 DEPred=-8.07D-12 R=-2.31D+00 Trust test=-2.31D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.89775909D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 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3.13916 D101 -3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02244 -0.00000 0.00000 -0.00001 -0.00001 0.02243 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12119 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.418233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632862 2.627165 2 9 0 -3.562653 -1.018339 1.751353 3 9 0 -6.953597 -0.906277 -1.480936 4 8 0 -0.769905 0.275757 -1.203459 5 7 0 -2.138978 1.986192 0.764122 6 7 0 1.556375 -1.068356 0.257615 7 7 0 -1.855415 2.696741 -0.349194 8 7 0 -3.726620 3.486126 0.631592 9 7 0 8.613753 0.927657 -1.746001 10 6 0 -1.497858 -0.216088 -0.101685 11 6 0 -0.873051 -1.582457 0.305143 12 6 0 -1.381993 0.793750 1.068211 13 6 0 -2.971749 -0.418638 -0.466332 14 6 0 -0.802255 -2.536151 -0.888790 15 6 0 0.489355 -1.405847 0.914313 16 6 0 -3.934342 -0.803548 0.467681 17 6 0 -3.417769 -0.208082 -1.772177 18 6 0 2.655966 -0.964127 1.077936 19 6 0 -5.274483 -0.974079 0.158728 20 6 0 -4.752314 -0.368023 -2.134240 21 6 0 -3.261140 2.458855 1.325371 22 6 0 2.411912 -1.233535 2.402327 23 6 0 -5.660326 -0.748630 -1.156104 24 6 0 3.943114 -0.572112 0.491564 25 6 0 -2.836312 3.584671 -0.383255 26 6 0 5.139617 -0.644968 1.221774 27 6 0 3.983006 -0.109383 -0.832988 28 6 0 6.342538 -0.258782 0.652492 29 6 0 5.180543 0.277962 -1.414121 30 6 0 6.367958 0.206220 -0.671354 31 6 0 7.605698 0.603661 -1.263646 32 1 0 -1.531008 -2.008838 1.069238 33 1 0 -0.331507 1.063801 1.198779 34 1 0 -1.765619 0.383481 2.000939 35 1 0 -0.133800 -2.135145 -1.652094 36 1 0 -1.794004 -2.674785 -1.327292 37 1 0 -0.424424 -3.511168 -0.570317 38 1 0 -0.985486 1.225399 -1.277911 39 1 0 -2.686360 0.083372 -2.517764 40 1 0 -5.988712 -1.269708 0.918483 41 1 0 -5.088747 -0.202619 -3.151996 42 1 0 -3.687258 2.035961 2.224062 43 1 0 3.095208 -1.209169 3.239887 44 1 0 -2.900774 4.328119 -1.165660 45 1 0 5.137236 -1.017288 2.241191 46 1 0 3.057567 -0.056112 -1.396311 47 1 0 7.264157 -0.319475 1.222278 48 1 0 5.204216 0.637685 -2.437838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454876 0.000000 3 F 8.771111 4.686017 0.000000 4 O 4.545630 4.266735 6.301765 0.000000 5 N 4.998322 3.468239 6.048737 2.944710 0.000000 6 N 2.562172 5.332747 8.687258 3.058260 4.821042 7 N 5.869770 4.596605 6.344607 2.787340 1.350837 8 N 7.094548 4.644454 5.845456 4.734558 2.188144 9 N 9.345234 12.817302 15.677244 9.421909 11.092450 10 C 3.815770 2.888033 5.669549 1.409160 2.451672 11 C 2.840281 3.105432 6.373409 2.395720 3.814247 12 C 3.593717 2.916441 6.358539 2.409036 1.444788 13 C 4.998375 2.372116 4.137913 2.423563 2.826788 14 C 3.952754 4.110219 6.391098 2.829644 4.997052 15 C 1.749184 4.155667 7.834816 2.983033 4.293789 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233244 3.618393 3.615851 2.751131 3.589284 18 C 2.536737 6.255209 9.944590 4.298682 5.638647 19 C 6.554721 2.338541 2.347876 4.869175 4.354435 20 C 7.394369 4.115342 2.358425 4.140095 4.557670 21 C 5.883976 3.516141 5.730071 4.167391 1.340768 22 C 1.712529 6.013776 10.143944 5.040199 5.810418 23 C 7.505945 3.595314 1.342728 4.996782 4.854525 24 C 3.975738 7.623826 11.078842 5.079816 6.603866 25 C 7.016551 5.125605 6.190764 3.986438 2.087555 26 C 4.702765 8.726360 12.394303 6.453831 7.753089 27 C 4.966846 8.027576 10.984724 4.782860 6.664899 28 C 6.077140 9.994860 13.481765 7.370016 8.774308 29 C 6.285553 9.388508 12.191974 5.954176 7.825482 30 C 6.759514 10.294954 13.392420 7.158007 8.808908 31 C 8.184061 11.681317 14.638997 8.382236 10.048978 32 H 2.797436 2.360921 6.092906 3.311163 4.052528 33 H 3.241556 3.883419 7.410409 2.565921 2.075255 34 H 3.293303 2.292755 6.379816 3.357262 2.058590 35 H 4.400740 4.958602 6.931742 2.533447 5.181144 36 H 4.822414 3.917906 5.456430 3.125670 5.120325 37 H 3.893476 4.631719 7.088356 3.855000 5.911124 38 H 5.145136 4.566463 6.340632 0.976646 2.465613 39 H 6.426962 4.495221 4.501525 2.331783 3.832901 40 H 6.972906 2.577328 2.611571 5.841836 5.044320 41 H 8.347075 5.199730 2.601008 4.762146 5.369173 42 H 5.780763 3.093175 5.749152 4.832925 2.128632 43 H 2.449398 6.824900 11.106593 6.073502 6.613354 44 H 7.958238 6.126309 6.627494 4.578610 3.128740 45 H 4.435313 8.713668 12.651277 6.959302 8.009114 46 H 4.893350 7.393306 10.047555 3.846670 5.986865 47 H 6.780769 10.862234 14.484345 8.413362 9.692520 48 H 7.109456 9.856456 12.292759 6.111040 8.123640 6 7 8 9 10 6 N 0.000000 7 N 5.117078 0.000000 8 N 6.985213 2.255322 0.000000 9 N 7.602969 10.709072 12.825113 0.000000 10 C 3.191205 2.945112 4.383088 10.308084 0.000000 11 C 2.483680 4.439001 5.825800 10.025334 1.556552 12 C 3.571906 2.419616 3.596776 10.385214 1.549792 13 C 4.631429 3.311421 4.125827 11.733454 1.531780 14 C 3.005294 5.365022 6.865223 10.069458 2.546779 15 C 1.297568 4.891383 6.464192 8.861622 2.529188 16 C 5.501111 4.152258 4.297827 12.858933 2.570164 17 C 5.440793 3.592190 4.418220 12.085037 2.544930 18 C 1.375824 5.982575 7.793675 6.859205 4.382387 19 C 6.832224 5.042116 4.744777 14.146650 3.860734 20 C 6.783140 4.579432 4.853487 13.434332 3.840033 21 C 6.065457 2.199277 1.324117 12.360865 3.507274 22 C 2.314955 6.420904 7.943064 7.768024 4.753059 23 C 7.360815 5.196060 4.986806 14.384271 4.326840 24 C 2.448983 6.709338 8.678348 5.391741 5.484785 25 C 6.430947 1.323533 1.353615 11.833039 4.039371 26 C 3.734767 7.909831 9.799204 4.832231 6.781707 27 C 2.828000 6.495810 8.631976 4.832480 5.530466 28 C 4.870185 8.771826 10.743031 3.509818 7.876701 29 C 4.212109 7.515934 9.685804 3.509869 6.824046 30 C 5.063484 8.598276 10.693735 2.592090 7.897717 31 C 6.457879 9.732927 11.845757 1.163535 9.213950 32 H 3.327938 4.925409 5.933537 10.929993 2.141520 33 H 2.999330 2.717537 4.209056 9.418490 2.165571 34 H 4.022767 3.298842 3.917529 11.048396 2.202772 35 H 2.764365 5.292318 7.051401 9.268725 2.819078 36 H 4.039503 5.460196 6.747522 11.021539 2.763151 37 H 3.252132 6.374540 7.830147 10.137754 3.497060 38 H 3.752360 1.945286 4.033720 9.615256 1.929745 39 H 5.199039 3.496121 4.751770 11.357861 2.709180 40 H 7.576650 5.867186 5.274213 15.005328 4.724260 41 H 7.518816 5.168794 5.456901 13.820740 4.711589 42 H 6.403077 3.227061 2.154179 12.973227 3.908235 43 H 3.358837 7.255777 8.682530 7.738181 5.766157 44 H 7.142397 2.102567 2.149672 12.020162 4.873401 45 H 4.093867 8.330742 10.071717 5.636194 7.082051 46 H 2.452282 5.728180 7.917388 5.653432 4.738517 47 H 5.836967 9.733122 11.645973 3.491049 8.862080 48 H 4.845905 7.644642 9.863816 3.491084 7.148730 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060888 0.000000 15 C 1.502808 2.892034 3.854868 2.489382 0.000000 16 C 3.163008 3.070258 1.395393 3.827780 4.486797 17 C 3.560864 3.635362 1.395886 3.611258 4.890551 18 C 3.665174 4.404014 5.861186 4.277681 2.217226 19 C 4.445691 4.370797 2.449857 4.851617 5.829165 20 C 4.740688 4.792127 2.440265 4.674922 6.151899 21 C 4.803752 2.523866 3.402045 5.991552 5.401028 22 C 3.912916 4.503717 6.154435 4.781122 2.437232 23 C 5.074299 5.062672 2.795197 5.183391 6.522051 24 C 4.924530 5.527646 6.982582 5.318021 3.578027 25 C 5.570233 3.465695 4.006461 6.469731 6.135880 26 C 6.153964 6.680186 8.288256 6.583076 4.722118 27 C 5.200632 5.763109 6.971276 5.365728 4.115759 28 C 7.344216 7.806986 9.382605 7.655719 5.970265 29 C 6.562242 7.035260 8.236712 6.632425 5.501278 30 C 7.522309 7.964485 9.362832 7.679833 6.298498 31 C 8.895471 9.287211 10.656604 8.982907 7.708694 32 H 1.094783 2.806547 2.638644 2.154765 2.114112 33 H 2.845089 1.092472 3.455590 4.187982 2.617995 34 H 2.745417 1.088793 2.861044 4.219342 3.076908 35 H 2.163962 4.187657 3.522270 1.090995 2.739825 36 H 2.169373 4.235437 2.686733 1.093193 3.442198 37 H 2.165092 4.704682 4.007919 1.093087 2.733404 38 H 3.225330 2.418228 2.703102 3.786059 3.728869 39 H 3.745915 3.881396 2.131158 3.614597 4.907352 40 H 5.161781 5.049964 3.426966 5.636440 6.479499 41 H 5.623865 5.704641 3.426534 5.379729 7.006986 42 H 4.969403 2.862399 3.711500 6.238373 5.568267 43 H 4.949662 5.364065 7.153249 5.830701 3.498206 44 H 6.419488 4.448443 4.798521 7.183219 6.978369 45 H 6.339657 6.867029 8.569988 6.883406 4.849162 46 H 4.546915 5.148381 6.111378 4.615885 3.708973 47 H 8.285555 8.718883 10.374730 8.627703 6.868259 48 H 7.027528 7.462901 8.476383 6.967817 6.135377 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620450 6.751666 0.000000 19 C 1.385825 2.786133 7.983550 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439783 4.090463 6.840334 4.147245 4.709962 22 C 6.648510 7.243149 1.373373 8.011350 8.523831 23 C 2.370383 2.387635 8.613831 1.388700 1.387839 24 C 7.880891 7.709710 1.467739 9.232359 9.085537 25 C 4.602851 4.080708 7.279544 5.198137 4.728721 26 C 9.106621 9.076533 2.508201 10.473388 10.449394 27 C 8.053447 7.460783 2.478558 9.350524 8.835495 28 C 10.292969 10.057096 3.777477 11.649491 11.439999 29 C 9.369737 8.619478 3.758539 10.646550 9.979856 30 C 10.414146 9.856161 4.267155 11.731521 11.230773 31 C 11.753735 11.065006 5.695684 13.054176 12.426688 32 H 2.755106 3.856971 4.315350 3.989155 4.830254 33 H 4.123338 4.468700 3.612767 5.446804 5.718625 34 H 2.909171 4.161244 4.713639 4.189134 5.156046 35 H 4.550903 3.809520 4.075186 5.572592 4.968487 36 H 3.362217 2.986496 5.339823 4.149023 3.837176 37 H 4.552820 4.616812 4.323536 5.521902 5.572778 38 H 3.982395 2.866211 4.858416 5.029626 4.178670 39 H 3.355141 1.084345 6.524321 3.870426 2.149189 40 H 2.154289 3.869942 8.651547 1.083857 3.414797 41 H 3.846535 2.167049 8.857358 3.404489 1.084607 42 H 3.347945 4.591109 7.109896 3.980607 5.090018 43 H 7.567313 8.278999 2.219688 8.921913 9.548423 44 H 5.483619 4.605678 7.994933 5.958339 5.140048 45 H 9.245786 9.484199 2.740929 10.618023 10.833704 46 H 7.274608 6.488016 2.666022 8.525484 7.850865 47 H 11.234328 11.094265 4.655302 12.600680 12.476544 48 H 9.697033 8.688904 4.628180 10.915269 10.011799 21 22 23 24 25 21 C 0.000000 22 C 6.853984 0.000000 23 C 4.711876 8.835077 0.000000 24 C 7.860234 2.536350 9.745359 0.000000 25 C 2.089820 7.649734 5.229709 8.000299 0.000000 26 C 8.956404 3.029932 11.059106 1.403614 9.169592 27 C 7.983233 3.768197 9.669896 1.403619 7.768616 28 C 10.003447 4.411563 12.148240 2.425142 10.004809 29 C 9.139098 4.951283 10.892424 2.426003 8.733097 30 C 10.088648 5.212553 12.075858 2.799652 9.808952 31 C 11.323998 6.617406 13.335204 4.228207 10.894820 32 H 4.797837 4.233774 4.857112 5.688928 5.924601 33 H 3.247299 3.775265 6.101368 4.631279 3.889945 34 H 2.645780 4.497512 5.139780 5.981722 4.132600 35 H 6.304791 4.871537 5.719346 4.864110 6.452118 36 H 5.961826 5.803188 4.322941 6.375265 6.415482 37 H 6.876173 4.697769 5.948901 5.370385 7.496875 38 H 3.671116 5.579679 5.075998 5.536532 3.129238 39 H 4.554446 7.206519 3.375028 7.309969 4.103378 40 H 4.637605 8.530744 2.164087 9.965444 5.932718 41 H 5.520001 9.390057 2.146722 9.746105 5.204129 42 H 1.080769 6.922519 4.803381 8.247798 3.149717 43 H 7.584388 1.081201 9.807967 2.945856 8.443400 44 H 3.135163 8.478630 5.778287 8.578896 1.081215 45 H 9.135372 2.738634 11.322594 2.164556 9.573046 46 H 7.325208 4.029000 8.748654 2.148144 7.001386 47 H 10.886304 5.076643 13.148503 3.409853 10.947126 48 H 9.441434 5.892845 11.027375 3.411068 8.806597 26 27 28 29 30 26 C 0.000000 27 C 2.417983 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810334 6.134390 8.076454 7.512752 8.386287 33 H 5.731807 4.911156 6.825726 6.150405 7.008258 34 H 7.024748 6.428121 8.244575 7.740990 8.563156 35 H 6.187784 4.660766 7.125645 5.841400 6.979735 36 H 7.661136 6.340305 8.715500 7.574336 8.680327 37 H 6.510396 5.573740 7.606909 6.818003 7.743749 38 H 6.874851 5.163866 7.721994 6.239880 7.448475 39 H 8.704053 6.881575 9.575417 7.946324 9.241483 40 H 11.149977 10.190641 12.375478 11.514711 12.545647 41 H 11.133057 9.363931 12.047887 10.426384 11.729315 42 H 9.279315 8.531179 10.408290 9.744990 10.622560 43 H 2.927578 4.311151 4.259461 5.312247 5.292639 44 H 9.750862 8.196861 10.477794 9.042853 10.155973 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876816 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878418 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785035 0.000000 33 H 8.323130 3.301014 0.000000 34 H 9.926106 2.578042 1.778474 0.000000 35 H 8.218989 3.061664 4.289501 4.727680 0.000000 36 H 9.955234 2.501201 4.743096 4.520058 1.775665 37 H 9.049608 2.483881 4.905984 4.855765 1.774300 38 H 8.613665 4.033235 2.566670 3.473944 3.486924 39 H 10.381233 4.310309 4.507690 4.621310 3.490955 40 H 13.895294 4.521080 6.125994 4.662538 6.452662 41 H 12.859429 5.808506 6.569962 6.159499 5.525927 42 H 11.905733 4.726884 3.641067 2.544243 6.711913 43 H 6.626665 5.172337 4.590740 5.263000 5.934256 44 H 11.147518 6.857700 4.779904 5.184216 7.047450 45 H 4.583084 6.842669 5.943459 7.047644 6.647638 46 H 4.597652 5.563011 4.412995 5.915883 3.817411 47 H 2.673696 8.957248 7.720629 9.090507 8.141771 48 H 2.673388 8.041574 6.637077 8.267162 6.066333 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983413 4.821882 0.000000 39 H 3.133840 4.672218 2.394668 0.000000 40 H 4.961182 6.180774 6.006827 4.954205 0.000000 41 H 4.505161 6.274350 4.731615 2.501101 4.303187 42 H 6.195778 7.016074 4.496710 5.224875 4.234227 43 H 6.849201 5.674916 6.556652 8.261219 9.376043 44 H 7.091666 8.242643 3.647986 4.460049 6.724186 45 H 7.970161 6.712383 7.409551 9.223219 11.207140 46 H 5.513616 4.974328 4.242944 5.854043 9.416276 47 H 9.700417 8.515550 8.757522 10.637810 13.290364 48 H 7.821820 7.237556 6.324813 7.910427 11.839962 41 42 43 44 45 41 H 0.000000 42 H 5.989776 0.000000 43 H 10.432950 7.587135 0.000000 44 H 5.409284 4.166865 9.274816 0.000000 45 H 11.589688 9.337790 2.281248 10.236680 0.000000 46 H 8.334646 7.935776 4.777583 7.401116 4.298872 47 H 13.105044 11.246562 4.716189 11.429269 2.459455 48 H 10.351871 10.136411 6.332089 8.996033 4.963540 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865708 0.0628039 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1764275464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1221686216 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2266 83. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001167 -0.000001819 -0.000001662 2 9 0.000000797 -0.000001191 0.000000968 3 9 -0.000000662 0.000000872 0.000002716 4 8 -0.000000672 0.000000757 0.000000391 5 7 0.000000531 -0.000000727 0.000002039 6 7 0.000000207 -0.000000163 -0.000001357 7 7 -0.000000195 0.000000172 0.000002606 8 7 0.000000232 -0.000000205 0.000003773 9 7 -0.000000794 0.000001242 -0.000003417 10 6 0.000000182 -0.000000084 0.000000798 11 6 0.000000194 0.000000000 -0.000000506 12 6 0.000000526 -0.000000641 0.000001152 13 6 -0.000000055 0.000000380 0.000000932 14 6 -0.000000340 0.000000407 -0.000001326 15 6 0.000000397 -0.000000588 -0.000000887 16 6 0.000000149 -0.000000476 0.000001769 17 6 -0.000000973 0.000001120 0.000001324 18 6 0.000000359 -0.000000769 -0.000001902 19 6 0.000000064 -0.000000171 0.000001853 20 6 -0.000001071 0.000001282 0.000002094 21 6 0.000000714 -0.000000859 0.000003255 22 6 0.000001268 -0.000001520 -0.000001837 23 6 -0.000000414 0.000000799 0.000001950 24 6 0.000000314 -0.000000318 -0.000002173 25 6 -0.000000345 0.000000040 0.000004112 26 6 0.000000730 -0.000000759 -0.000002819 27 6 -0.000000394 0.000000675 -0.000002057 28 6 0.000000252 -0.000000426 -0.000003061 29 6 -0.000000602 0.000000952 -0.000002116 30 6 -0.000000253 0.000000540 -0.000002924 31 6 -0.000000750 0.000000870 -0.000003046 32 1 0.000000534 -0.000000740 -0.000000575 33 1 0.000000513 -0.000000771 0.000000898 34 1 0.000000872 -0.000001413 0.000001092 35 1 -0.000000732 0.000001087 -0.000001306 36 1 -0.000000601 0.000000834 -0.000000906 37 1 -0.000000234 0.000000370 -0.000002076 38 1 -0.000000598 0.000000851 0.000001328 39 1 -0.000001100 0.000001610 0.000001380 40 1 0.000000452 -0.000000685 0.000002020 41 1 -0.000001453 0.000001991 0.000002305 42 1 0.000000924 -0.000001512 0.000003204 43 1 0.000001601 -0.000002078 -0.000002220 44 1 -0.000000555 0.000000661 0.000004241 45 1 0.000001032 -0.000001469 -0.000003011 46 1 -0.000000628 0.000000953 -0.000001426 47 1 0.000000572 -0.000000753 -0.000003586 48 1 -0.000001161 0.000001673 -0.000002005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004241 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000067 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= -1.64D-11 DEPred=-2.42D-11 R= 6.77D-01 Trust test= 6.77D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05683 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-7.94144198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41592 0.58408 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 -0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 -0.00000 0.00000 3.23621 R3 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 -0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 -0.00000 0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 -0.00000 0.00000 2.50222 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 -0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 -0.00000 0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 -0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 -0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 -0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 -0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 -0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 -0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 -0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 -0.00000 0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 -0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 -0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 -0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 -0.00000 0.00000 1.90175 A23 1.88252 0.00000 -0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 -0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 -0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 -0.00000 0.00000 -0.00000 2.12105 A38 2.17841 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 -0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 -0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 -0.00000 0.00000 2.07478 A47 2.20619 -0.00000 -0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 -0.00000 0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 0.00000 -0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 -0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.161036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632897 2.627161 2 9 0 -3.562647 -1.018321 1.751362 3 9 0 -6.953609 -0.906262 -1.480909 4 8 0 -0.769908 0.275730 -1.203477 5 7 0 -2.138955 1.986191 0.764097 6 7 0 1.556368 -1.068364 0.257615 7 7 0 -1.855395 2.696726 -0.349228 8 7 0 -3.726578 3.486145 0.631572 9 7 0 8.613734 0.927720 -1.745976 10 6 0 -1.497856 -0.216101 -0.101694 11 6 0 -0.873056 -1.582470 0.305143 12 6 0 -1.381978 0.793746 1.068193 13 6 0 -2.971751 -0.418645 -0.466331 14 6 0 -0.802264 -2.536173 -0.888783 15 6 0 0.489351 -1.405864 0.914312 16 6 0 -3.934342 -0.803539 0.467692 17 6 0 -3.417777 -0.208097 -1.772176 18 6 0 2.655961 -0.964141 1.077936 19 6 0 -5.274486 -0.974062 0.158747 20 6 0 -4.752325 -0.368031 -2.134230 21 6 0 -3.261104 2.458875 1.325355 22 6 0 2.411910 -1.233565 2.402324 23 6 0 -5.660334 -0.748623 -1.156085 24 6 0 3.943106 -0.572113 0.491568 25 6 0 -2.836281 3.584669 -0.383287 26 6 0 5.139614 -0.645000 1.221766 27 6 0 3.982990 -0.109338 -0.832968 28 6 0 6.342533 -0.258798 0.652490 29 6 0 5.180525 0.278023 -1.414096 30 6 0 6.367945 0.206251 -0.671340 31 6 0 7.605682 0.603710 -1.263626 32 1 0 -1.531016 -2.008842 1.069240 33 1 0 -0.331489 1.063790 1.198754 34 1 0 -1.765603 0.383487 2.000924 35 1 0 -0.133804 -2.135177 -1.652088 36 1 0 -1.794014 -2.674803 -1.327287 37 1 0 -0.424442 -3.511191 -0.570303 38 1 0 -0.985482 1.225373 -1.277936 39 1 0 -2.686370 0.083345 -2.517769 40 1 0 -5.988713 -1.269679 0.918509 41 1 0 -5.088763 -0.202635 -3.151986 42 1 0 -3.687218 2.035996 2.224056 43 1 0 3.095208 -1.209204 3.239884 44 1 0 -2.900742 4.328110 -1.165698 45 1 0 5.137238 -1.017358 2.241169 46 1 0 3.057548 -0.056043 -1.396284 47 1 0 7.264155 -0.319515 1.222267 48 1 0 5.204193 0.637783 -2.437801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545646 4.266736 6.301764 0.000000 5 N 4.998341 3.468240 6.048738 2.944710 0.000000 6 N 2.562172 5.332738 8.687258 3.058257 4.821021 7 N 5.869791 4.596604 6.344605 2.787338 1.350837 8 N 7.094566 4.644462 5.845472 4.734562 2.188144 9 N 9.345232 12.817282 15.677242 9.421896 11.092392 10 C 3.815781 2.888034 5.669550 1.409160 2.451672 11 C 2.840281 3.105432 6.373410 2.395721 3.814247 12 C 3.593735 2.916441 6.358539 2.409036 1.444788 13 C 4.998379 2.372116 4.137913 2.423563 2.826790 14 C 3.952744 4.110225 6.391108 2.829642 4.997052 15 C 1.749184 4.155662 7.834815 2.983039 4.293785 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233249 3.618393 3.615851 2.751130 3.589285 18 C 2.536737 6.255199 9.944589 4.298686 5.638632 19 C 6.554719 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557671 21 C 5.883992 3.516149 5.730083 4.167395 1.340768 22 C 1.712529 6.013769 10.143942 5.040212 5.810421 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623812 11.078841 5.079814 6.603837 25 C 7.016571 5.125608 6.190770 3.986439 2.087555 26 C 4.702765 8.726350 12.394303 6.453836 7.753076 27 C 4.966845 8.027556 10.984722 4.782844 6.664838 28 C 6.077139 9.994848 13.481765 7.370017 8.774284 29 C 6.285552 9.388487 12.191972 5.954159 7.825416 30 C 6.759512 10.294936 13.392419 7.157998 8.808860 31 C 8.184060 11.681297 14.638995 8.382225 10.048924 32 H 2.797433 2.360921 6.092902 3.311163 4.052529 33 H 3.241579 3.883419 7.410409 2.565923 2.075255 34 H 3.293318 2.292753 6.379813 3.357263 2.058590 35 H 4.400731 4.958609 6.931758 2.533447 5.181144 36 H 4.822407 3.917917 5.456441 3.125662 5.120326 37 H 3.893459 4.631723 7.088361 3.855000 5.911124 38 H 5.145155 4.566463 6.340631 0.976646 2.465612 39 H 6.426969 4.495221 4.501525 2.331781 3.832902 40 H 6.972902 2.577328 2.611570 5.841835 5.044320 41 H 8.347078 5.199730 2.601008 4.762145 5.369174 42 H 5.780776 3.093188 5.749170 4.832931 2.128633 43 H 2.449399 6.824893 11.106591 6.073517 6.613360 44 H 7.958259 6.126311 6.627499 4.578610 3.128740 45 H 4.435313 8.713662 12.651276 6.959313 8.009122 46 H 4.893348 7.393283 10.047551 3.846643 5.986786 47 H 6.780769 10.862224 14.484345 8.413366 9.692506 48 H 7.109454 9.856432 12.292756 6.111016 8.123557 6 7 8 9 10 6 N 0.000000 7 N 5.117059 0.000000 8 N 6.985193 2.255322 0.000000 9 N 7.602969 10.709013 12.825038 0.000000 10 C 3.191197 2.945110 4.383094 10.308067 0.000000 11 C 2.483680 4.438999 5.825805 10.025335 1.556552 12 C 3.571886 2.419616 3.596776 10.385170 1.549792 13 C 4.631425 3.311420 4.125838 11.733442 1.531781 14 C 3.005302 5.365020 6.865232 10.069477 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501106 4.152257 4.297838 12.858919 2.570165 17 C 5.440793 3.592188 4.418234 12.085033 2.544930 18 C 1.375824 5.982565 7.793657 6.859204 4.382383 19 C 6.832221 5.042114 4.744790 14.146640 3.860734 20 C 6.783141 4.579430 4.853503 13.434332 3.840033 21 C 6.065436 2.199277 1.324117 12.360797 3.507280 22 C 2.314956 6.420913 7.943064 7.768022 4.753063 23 C 7.360814 5.196057 4.986822 14.384267 4.326840 24 C 2.448983 6.709312 8.678313 5.391741 5.484776 25 C 6.430929 1.323533 1.353615 11.832969 4.039373 26 C 3.734766 7.909824 9.799186 4.832231 6.781704 27 C 2.828002 6.495748 8.631907 4.832480 5.530446 28 C 4.870184 8.771806 10.742999 3.509818 7.876694 29 C 4.212112 7.515866 9.685726 3.509869 6.824025 30 C 5.063484 8.598229 10.693675 2.592090 7.897702 31 C 6.457879 9.732874 11.845688 1.163535 9.213934 32 H 3.327938 4.925409 5.933543 10.929995 2.141520 33 H 2.999304 2.717539 4.209053 9.418438 2.165571 34 H 4.022747 3.298841 3.917529 11.048353 2.202771 35 H 2.764370 5.292316 7.051411 9.268743 2.819079 36 H 4.039508 5.460192 6.747534 11.021556 2.763150 37 H 3.252148 6.374538 7.830154 10.137790 3.497059 38 H 3.752352 1.945283 4.033723 9.615229 1.929745 39 H 5.199040 3.496120 4.751782 11.357860 2.709179 40 H 7.576645 5.867183 5.274225 15.005316 4.724260 41 H 7.518818 5.168792 5.456918 13.820745 4.711589 42 H 6.403056 3.227062 2.154179 12.973159 3.908243 43 H 3.358837 7.255790 8.682532 7.738177 5.766163 44 H 7.142379 2.102567 2.149672 12.020089 4.873403 45 H 4.093863 8.330756 10.071722 5.636194 7.082054 46 H 2.452287 5.728095 7.917302 5.653431 4.738489 47 H 5.836965 9.733114 11.645952 3.491050 8.862077 48 H 4.845908 7.644552 9.863716 3.491083 7.148704 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060893 0.000000 15 C 1.502808 2.892030 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827787 4.486794 17 C 3.560864 3.635362 1.395886 3.611263 4.890553 18 C 3.665174 4.403999 5.861183 4.277685 2.217225 19 C 4.445692 4.370796 2.449857 4.851626 5.829164 20 C 4.740688 4.792127 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402056 5.991561 5.401025 22 C 3.912916 4.503719 6.154437 4.781119 2.437232 23 C 5.074300 5.062672 2.795197 5.183399 6.522050 24 C 4.924530 5.527621 6.982577 5.318030 3.578027 25 C 5.570235 3.465695 4.006466 6.469734 6.135879 26 C 6.153962 6.680175 8.288254 6.583075 4.722117 27 C 5.200635 5.763060 6.971264 5.365753 4.115761 28 C 7.344214 7.806966 9.382601 7.655723 5.970264 29 C 6.562245 7.035209 8.236699 6.632452 5.501279 30 C 7.522309 7.964448 9.362823 7.679848 6.298498 31 C 8.895472 9.287170 10.656593 8.982925 7.708694 32 H 1.094783 2.806549 2.638641 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187979 2.617990 34 H 2.745415 1.088793 2.861042 4.219342 3.076901 35 H 2.163962 4.187655 3.522279 1.090995 2.739823 36 H 2.169374 4.235437 2.686738 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786058 3.728872 39 H 3.745914 3.881395 2.131158 3.614598 4.907354 40 H 5.161782 5.049964 3.426966 5.636449 6.479496 41 H 5.623865 5.704641 3.426534 5.379735 7.006989 42 H 4.969409 2.862400 3.711514 6.238385 5.568263 43 H 4.949662 5.364070 7.153252 5.830697 3.498206 44 H 6.419489 4.448443 4.798524 7.183221 6.978369 45 H 6.339652 6.867034 8.569990 6.883392 4.849159 46 H 4.546920 5.148318 6.111362 4.615924 3.708976 47 H 8.285553 8.718871 10.374728 8.627702 6.868258 48 H 7.027533 7.462839 8.476367 6.967853 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620444 6.751668 0.000000 19 C 1.385825 2.786133 7.983545 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439794 4.090475 6.840315 4.147257 4.709976 22 C 6.648507 7.243154 1.373373 8.011346 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880883 7.709710 1.467739 9.232353 9.085538 25 C 4.602855 4.080714 7.279531 5.198142 4.728728 26 C 9.106615 9.076536 2.508201 10.473384 10.449396 27 C 8.053433 7.460778 2.478558 9.350514 8.835493 28 C 10.292961 10.057098 3.777477 11.649486 11.440001 29 C 9.369722 8.619473 3.758539 10.646539 9.979854 30 C 10.414134 9.856159 4.267155 11.731512 11.230773 31 C 11.753721 11.065003 5.695684 13.054166 12.426688 32 H 2.755103 3.856967 4.315350 3.989152 4.830250 33 H 4.123338 4.468701 3.612749 5.446804 5.718626 34 H 2.909169 4.161242 4.713623 4.189131 5.156044 35 H 4.550913 3.809532 4.075186 5.572604 4.968501 36 H 3.362229 2.986497 5.339825 4.149036 3.837181 37 H 4.552824 4.616814 4.323544 5.521907 5.572781 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651540 1.083857 3.414797 41 H 3.846535 2.167049 8.857362 3.404489 1.084607 42 H 3.347962 4.591124 7.109875 3.980625 5.090035 43 H 7.567310 8.279005 2.219688 8.921909 9.548426 44 H 5.483622 4.605683 7.994921 5.958343 5.140054 45 H 9.245783 9.484203 2.740927 10.618020 10.833707 46 H 7.274591 6.488008 2.666022 8.525472 7.850861 47 H 11.234323 11.094267 4.655302 12.600676 12.476547 48 H 9.697016 8.688897 4.628180 10.915256 10.011796 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711889 8.835077 0.000000 24 C 7.860199 2.536350 9.745357 0.000000 25 C 2.089819 7.649740 5.229715 8.000269 0.000000 26 C 8.956385 3.029933 11.059105 1.403614 9.169580 27 C 7.983169 3.768195 9.669891 1.403619 7.768550 28 C 10.003416 4.411562 12.148238 2.425141 10.004784 29 C 9.139026 4.951281 10.892419 2.426003 8.733021 30 C 10.088592 5.212551 12.075855 2.799651 9.808897 31 C 11.323935 6.617404 13.335200 4.228206 10.894756 32 H 4.797843 4.233773 4.857108 5.688928 5.924604 33 H 3.247296 3.775269 6.101368 4.631248 3.889945 34 H 2.645779 4.497510 5.139778 5.981697 4.132600 35 H 6.304799 4.871532 5.719361 4.864117 6.452123 36 H 5.961838 5.803186 4.322952 6.375271 6.415485 37 H 6.876180 4.697764 5.948906 5.370403 7.496878 38 H 3.671118 5.579692 5.075997 5.536523 3.129239 39 H 4.554456 7.206527 3.375028 7.309971 4.103385 40 H 4.637616 8.530737 2.164087 9.965436 5.932722 41 H 5.520014 9.390062 2.146722 9.746109 5.204137 42 H 1.080769 6.922512 4.803400 8.247763 3.149717 43 H 7.584387 1.081201 9.807966 2.945854 8.443409 44 H 3.135163 8.478637 5.778292 8.578868 1.081215 45 H 9.135374 2.738636 11.322594 2.164555 9.573058 46 H 7.325127 4.028998 8.748647 2.148144 7.001298 47 H 10.886283 5.076643 13.148503 3.409853 10.947113 48 H 9.441344 5.892842 11.027369 3.411068 8.806497 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810333 6.134393 8.076454 7.512755 8.386289 33 H 5.731794 4.911095 6.825702 6.150342 7.008213 34 H 7.024735 6.428076 8.244554 7.740942 8.563120 35 H 6.187779 4.660792 7.125646 5.841427 6.979749 36 H 7.661134 6.340327 8.715503 7.574358 8.680340 37 H 6.510398 5.573783 7.606920 6.818049 7.743779 38 H 6.874853 5.163833 7.721989 6.239844 7.448454 39 H 8.704058 6.881573 9.575421 7.946321 9.241484 40 H 11.149971 10.190629 12.375470 11.514699 12.545636 41 H 11.133062 9.363933 12.047892 10.426387 11.729320 42 H 9.279293 8.531116 10.408256 9.744920 10.622503 43 H 2.927579 4.311147 4.259460 5.312242 5.292635 44 H 9.750853 8.196794 10.477770 9.042775 10.155918 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323081 3.301016 0.000000 34 H 9.926066 2.578044 1.778475 0.000000 35 H 8.219006 3.061664 4.289495 4.727678 0.000000 36 H 9.955249 2.501203 4.743093 4.520060 1.775665 37 H 9.049641 2.483880 4.905981 4.855764 1.774301 38 H 8.613639 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310304 4.507691 4.621308 3.490964 40 H 13.895282 4.521078 6.125993 4.662535 6.452675 41 H 12.859433 5.808502 6.569963 6.159497 5.525941 42 H 11.905669 4.726894 3.641063 2.544243 6.711924 43 H 6.626661 5.172336 4.590748 5.263000 5.934251 44 H 11.147453 6.857701 4.779904 5.184215 7.047454 45 H 4.583085 6.842665 5.943466 7.047645 6.647621 46 H 4.597651 5.563016 4.412915 5.915826 3.817455 47 H 2.673696 8.957247 7.720615 9.090493 8.141766 48 H 2.673387 8.041579 6.637001 8.267104 6.066372 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983406 4.821882 0.000000 39 H 3.133835 4.672218 2.394668 0.000000 40 H 4.961197 6.180780 6.006826 4.954205 0.000000 41 H 4.505164 6.274353 4.731615 2.501101 4.303187 42 H 6.195796 7.016084 4.496713 5.224887 4.234244 43 H 6.849198 5.674910 6.556667 8.261228 9.376036 44 H 7.091667 8.242645 3.647985 4.460055 6.724189 45 H 7.970148 6.712367 7.409565 9.223225 11.207135 46 H 5.513648 4.974389 4.242891 5.854037 9.416263 47 H 9.700414 8.515553 8.757523 10.637815 13.290357 48 H 7.821851 7.237614 6.324763 7.910422 11.839948 41 42 43 44 45 41 H 0.000000 42 H 5.989793 0.000000 43 H 10.432955 7.587129 0.000000 44 H 5.409290 4.166864 9.274827 0.000000 45 H 11.589693 9.337788 2.281254 10.236694 0.000000 46 H 8.334648 7.935701 4.777577 7.401026 4.298872 47 H 13.105050 11.246536 4.716190 11.429258 2.459456 48 H 10.351874 10.136325 6.332083 8.995929 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1768050774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1225461924 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1325. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1325. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001260 -0.000001730 -0.000001406 2 9 0.000000843 -0.000001209 0.000001057 3 9 -0.000000676 0.000000882 0.000002684 4 8 -0.000000558 0.000000760 0.000000552 5 7 0.000000243 -0.000000526 0.000002408 6 7 0.000000144 -0.000000173 -0.000001426 7 7 -0.000000125 0.000000203 0.000002634 8 7 0.000000250 -0.000000526 0.000004131 9 7 -0.000000843 0.000001210 -0.000003384 10 6 -0.000000042 0.000000023 0.000000606 11 6 0.000000159 -0.000000227 -0.000000629 12 6 0.000000519 -0.000000737 0.000001201 13 6 -0.000000214 0.000000262 0.000001131 14 6 -0.000000376 0.000000565 -0.000001268 15 6 0.000000461 -0.000000603 -0.000001100 16 6 0.000000221 -0.000000353 0.000001281 17 6 -0.000000799 0.000001113 0.000001518 18 6 0.000000514 -0.000000693 -0.000001870 19 6 0.000000101 -0.000000178 0.000001855 20 6 -0.000000983 0.000001337 0.000002007 21 6 0.000000632 -0.000000927 0.000003152 22 6 0.000001132 -0.000001573 -0.000001869 23 6 -0.000000520 0.000000679 0.000002215 24 6 0.000000276 -0.000000289 -0.000002188 25 6 -0.000000204 0.000000226 0.000003681 26 6 0.000000577 -0.000000761 -0.000002788 27 6 -0.000000397 0.000000572 -0.000001914 28 6 0.000000299 -0.000000385 -0.000003068 29 6 -0.000000675 0.000000964 -0.000002226 30 6 -0.000000326 0.000000496 -0.000002824 31 6 -0.000000498 0.000000932 -0.000003173 32 1 0.000000537 -0.000000735 -0.000000571 33 1 0.000000559 -0.000000803 0.000000883 34 1 0.000000946 -0.000001344 0.000001093 35 1 -0.000000746 0.000001067 -0.000001304 36 1 -0.000000577 0.000000838 -0.000000887 37 1 -0.000000219 0.000000355 -0.000002080 38 1 -0.000000599 0.000000820 0.000001298 39 1 -0.000001170 0.000001612 0.000001340 40 1 0.000000457 -0.000000684 0.000001992 41 1 -0.000001468 0.000002003 0.000002267 42 1 0.000001039 -0.000001498 0.000003055 43 1 0.000001545 -0.000002108 -0.000002219 44 1 -0.000000583 0.000000730 0.000004216 45 1 0.000001068 -0.000001427 -0.000003049 46 1 -0.000000644 0.000000933 -0.000001440 47 1 0.000000598 -0.000000736 -0.000003574 48 1 -0.000001138 0.000001642 -0.000001998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004216 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000014 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 2.59D-11 DEPred=-3.16D-11 R=-8.20D-01 Trust test=-8.20D-01 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.60159918D-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= 1.87190243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 -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 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.335878D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632884 2.627163 2 9 0 -3.562649 -1.018329 1.751358 3 9 0 -6.953604 -0.906267 -1.480919 4 8 0 -0.769907 0.275740 -1.203470 5 7 0 -2.138964 1.986191 0.764107 6 7 0 1.556371 -1.068361 0.257615 7 7 0 -1.855403 2.696732 -0.349215 8 7 0 -3.726594 3.486138 0.631580 9 7 0 8.613742 0.927695 -1.745986 10 6 0 -1.497856 -0.216097 -0.101691 11 6 0 -0.873054 -1.582465 0.305142 12 6 0 -1.381984 0.793748 1.068200 13 6 0 -2.971751 -0.418642 -0.466332 14 6 0 -0.802261 -2.536164 -0.888786 15 6 0 0.489353 -1.405858 0.914313 16 6 0 -3.934342 -0.803543 0.467688 17 6 0 -3.417774 -0.208091 -1.772176 18 6 0 2.655963 -0.964136 1.077936 19 6 0 -5.274485 -0.974069 0.158740 20 6 0 -4.752321 -0.368027 -2.134234 21 6 0 -3.261118 2.458867 1.325362 22 6 0 2.411911 -1.233553 2.402325 23 6 0 -5.660331 -0.748625 -1.156093 24 6 0 3.943109 -0.572113 0.491566 25 6 0 -2.836293 3.584670 -0.383274 26 6 0 5.139615 -0.644986 1.221770 27 6 0 3.982996 -0.109356 -0.832976 28 6 0 6.342535 -0.258790 0.652491 29 6 0 5.180532 0.277998 -1.414106 30 6 0 6.367950 0.206239 -0.671345 31 6 0 7.605689 0.603691 -1.263634 32 1 0 -1.531013 -2.008841 1.069239 33 1 0 -0.331496 1.063794 1.198763 34 1 0 -1.765609 0.383485 2.000930 35 1 0 -0.133802 -2.135165 -1.652090 36 1 0 -1.794010 -2.674796 -1.327290 37 1 0 -0.424435 -3.511182 -0.570309 38 1 0 -0.985484 1.225383 -1.277926 39 1 0 -2.686366 0.083356 -2.517767 40 1 0 -5.988713 -1.269690 0.918499 41 1 0 -5.088757 -0.202628 -3.151990 42 1 0 -3.687233 2.035983 2.224059 43 1 0 3.095208 -1.209191 3.239885 44 1 0 -2.900755 4.328114 -1.165683 45 1 0 5.137237 -1.017328 2.241178 46 1 0 3.057556 -0.056072 -1.396295 47 1 0 7.264156 -0.319497 1.222272 48 1 0 5.204202 0.637743 -2.437816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454875 0.000000 3 F 8.771110 4.686017 0.000000 4 O 4.545640 4.266736 6.301765 0.000000 5 N 4.998334 3.468239 6.048737 2.944710 0.000000 6 N 2.562172 5.332742 8.687258 3.058258 4.821029 7 N 5.869783 4.596604 6.344605 2.787338 1.350837 8 N 7.094559 4.644459 5.845466 4.734561 2.188144 9 N 9.345233 12.817290 15.677243 9.421902 11.092414 10 C 3.815777 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105432 6.373409 2.395721 3.814247 12 C 3.593728 2.916441 6.358539 2.409036 1.444788 13 C 4.998378 2.372116 4.137913 2.423563 2.826789 14 C 3.952748 4.110223 6.391104 2.829643 4.997052 15 C 1.749184 4.155664 7.834816 2.983037 4.293787 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233248 3.618393 3.615851 2.751130 3.589284 18 C 2.536737 6.255203 9.944590 4.298684 5.638638 19 C 6.554720 2.338541 2.347876 4.869175 4.354435 20 C 7.394371 4.115342 2.358425 4.140094 4.557671 21 C 5.883986 3.516146 5.730079 4.167393 1.340768 22 C 1.712529 6.013772 10.143943 5.040207 5.810419 23 C 7.505945 3.595314 1.342728 4.996781 4.854525 24 C 3.975737 7.623817 11.078841 5.079815 6.603848 25 C 7.016563 5.125607 6.190767 3.986439 2.087555 26 C 4.702765 8.726354 12.394303 6.453834 7.753080 27 C 4.966846 8.027564 10.984723 4.782850 6.664862 28 C 6.077140 9.994852 13.481765 7.370016 8.774293 29 C 6.285552 9.388495 12.191973 5.954166 7.825442 30 C 6.759513 10.294943 13.392419 7.158002 8.808878 31 C 8.184060 11.681305 14.638996 8.382229 10.048945 32 H 2.797434 2.360921 6.092904 3.311163 4.052529 33 H 3.241570 3.883419 7.410409 2.565923 2.075255 34 H 3.293312 2.292753 6.379814 3.357263 2.058590 35 H 4.400734 4.958606 6.931752 2.533447 5.181144 36 H 4.822410 3.917913 5.456437 3.125665 5.120325 37 H 3.893465 4.631721 7.088360 3.855000 5.911124 38 H 5.145148 4.566463 6.340631 0.976646 2.465612 39 H 6.426966 4.495221 4.501525 2.331781 3.832901 40 H 6.972904 2.577328 2.611570 5.841836 5.044320 41 H 8.347077 5.199730 2.601008 4.762145 5.369173 42 H 5.780771 3.093184 5.749164 4.832929 2.128632 43 H 2.449399 6.824896 11.106592 6.073511 6.613358 44 H 7.958251 6.126310 6.627496 4.578610 3.128740 45 H 4.435313 8.713664 12.651276 6.959309 8.009118 46 H 4.893349 7.393292 10.047553 3.846654 5.986818 47 H 6.780769 10.862228 14.484345 8.413364 9.692511 48 H 7.109455 9.856441 12.292757 6.111026 8.123590 6 7 8 9 10 6 N 0.000000 7 N 5.117066 0.000000 8 N 6.985200 2.255322 0.000000 9 N 7.602969 10.709036 12.825067 0.000000 10 C 3.191200 2.945111 4.383092 10.308074 0.000000 11 C 2.483680 4.438999 5.825803 10.025335 1.556552 12 C 3.571893 2.419616 3.596776 10.385187 1.549792 13 C 4.631427 3.311420 4.125834 11.733447 1.531780 14 C 3.005299 5.365021 6.865228 10.069470 2.546780 15 C 1.297568 4.891382 6.464191 8.861623 2.529189 16 C 5.501108 4.152257 4.297834 12.858925 2.570165 17 C 5.440793 3.592188 4.418229 12.085035 2.544930 18 C 1.375824 5.982569 7.793664 6.859205 4.382384 19 C 6.832222 5.042114 4.744785 14.146644 3.860734 20 C 6.783141 4.579430 4.853497 13.434332 3.840033 21 C 6.065444 2.199277 1.324117 12.360823 3.507278 22 C 2.314956 6.420910 7.943064 7.768023 4.753062 23 C 7.360814 5.196058 4.986816 14.384269 4.326840 24 C 2.448983 6.709322 8.678326 5.391741 5.484780 25 C 6.430936 1.323533 1.353615 11.832996 4.039372 26 C 3.734766 7.909826 9.799192 4.832231 6.781705 27 C 2.828001 6.495773 8.631934 4.832480 5.530454 28 C 4.870185 8.771813 10.743011 3.509818 7.876697 29 C 4.212111 7.515893 9.685757 3.509869 6.824033 30 C 5.063484 8.598247 10.693698 2.592090 7.897708 31 C 6.457879 9.732895 11.845715 1.163535 9.213940 32 H 3.327938 4.925409 5.933541 10.929994 2.141520 33 H 2.999314 2.717538 4.209054 9.418458 2.165571 34 H 4.022754 3.298841 3.917529 11.048370 2.202772 35 H 2.764368 5.292317 7.051408 9.268736 2.819079 36 H 4.039506 5.460193 6.747530 11.021549 2.763151 37 H 3.252142 6.374539 7.830152 10.137776 3.497059 38 H 3.752355 1.945284 4.033722 9.615239 1.929745 39 H 5.199039 3.496120 4.751778 11.357860 2.709179 40 H 7.576647 5.867184 5.274220 15.005321 4.724260 41 H 7.518817 5.168792 5.456911 13.820743 4.711589 42 H 6.403064 3.227062 2.154179 12.973185 3.908240 43 H 3.358837 7.255785 8.682531 7.738179 5.766161 44 H 7.142386 2.102567 2.149672 12.020118 4.873402 45 H 4.093865 8.330750 10.071718 5.636194 7.082053 46 H 2.452285 5.728130 7.917336 5.653431 4.738501 47 H 5.836966 9.733116 11.645958 3.491050 8.862078 48 H 4.845907 7.644588 9.863755 3.491083 7.148714 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060891 0.000000 15 C 1.502808 2.892031 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827784 4.486795 17 C 3.560864 3.635362 1.395886 3.611262 4.890552 18 C 3.665174 4.404005 5.861184 4.277683 2.217225 19 C 4.445691 4.370796 2.449857 4.851623 5.829164 20 C 4.740688 4.792127 2.440265 4.674926 6.151900 21 C 4.803754 2.523866 3.402052 5.991558 5.401026 22 C 3.912916 4.503718 6.154436 4.781120 2.437232 23 C 5.074300 5.062672 2.795197 5.183396 6.522051 24 C 4.924530 5.527630 6.982579 5.318026 3.578027 25 C 5.570234 3.465695 4.006464 6.469733 6.135880 26 C 6.153963 6.680179 8.288255 6.583076 4.722117 27 C 5.200634 5.763079 6.971269 5.365743 4.115760 28 C 7.344215 7.806974 9.382602 7.655721 5.970264 29 C 6.562244 7.035229 8.236704 6.632441 5.501278 30 C 7.522309 7.964462 9.362826 7.679842 6.298498 31 C 8.895472 9.287186 10.656598 8.982918 7.708695 32 H 1.094783 2.806548 2.638643 2.154765 2.114112 33 H 2.845088 1.092472 3.455590 4.187980 2.617992 34 H 2.745415 1.088793 2.861042 4.219342 3.076904 35 H 2.163962 4.187656 3.522275 1.090995 2.739824 36 H 2.169373 4.235437 2.686736 1.093193 3.442199 37 H 2.165092 4.704682 4.007921 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786058 3.728871 39 H 3.745914 3.881395 2.131158 3.614598 4.907353 40 H 5.161782 5.049964 3.426966 5.636446 6.479498 41 H 5.623865 5.704641 3.426534 5.379733 7.006988 42 H 4.969407 2.862400 3.711509 6.238381 5.568264 43 H 4.949662 5.364068 7.153251 5.830698 3.498206 44 H 6.419488 4.448443 4.798523 7.183221 6.978369 45 H 6.339654 6.867031 8.569989 6.883398 4.849160 46 H 4.546918 5.148343 6.111368 4.615908 3.708975 47 H 8.285554 8.718875 10.374728 8.627703 6.868258 48 H 7.027531 7.462864 8.476373 6.967839 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620446 6.751667 0.000000 19 C 1.385825 2.786133 7.983547 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439790 4.090471 6.840322 4.147252 4.709971 22 C 6.648508 7.243152 1.373373 8.011348 8.523833 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880886 7.709711 1.467739 9.232355 9.085537 25 C 4.602853 4.080712 7.279536 5.198140 4.728725 26 C 9.106617 9.076535 2.508201 10.473386 10.449395 27 C 8.053439 7.460780 2.478558 9.350518 8.835494 28 C 10.292964 10.057097 3.777477 11.649488 11.440000 29 C 9.369728 8.619475 3.758539 10.646544 9.979855 30 C 10.414139 9.856160 4.267155 11.731516 11.230773 31 C 11.753727 11.065004 5.695684 13.054170 12.426688 32 H 2.755104 3.856968 4.315350 3.989154 4.830252 33 H 4.123338 4.468700 3.612756 5.446804 5.718625 34 H 2.909170 4.161242 4.713629 4.189132 5.156045 35 H 4.550910 3.809528 4.075186 5.572600 4.968496 36 H 3.362224 2.986497 5.339824 4.149032 3.837179 37 H 4.552823 4.616814 4.323541 5.521905 5.572780 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524323 3.870426 2.149189 40 H 2.154289 3.869942 8.651543 1.083857 3.414797 41 H 3.846535 2.167049 8.857361 3.404489 1.084607 42 H 3.347956 4.591119 7.109883 3.980619 5.090029 43 H 7.567312 8.279003 2.219688 8.921911 9.548425 44 H 5.483621 4.605681 7.994925 5.958341 5.140051 45 H 9.245784 9.484202 2.740928 10.618021 10.833706 46 H 7.274598 6.488011 2.666022 8.525477 7.850863 47 H 11.234325 11.094266 4.655302 12.600678 12.476546 48 H 9.697023 8.688900 4.628180 10.915261 10.011798 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711884 8.835077 0.000000 24 C 7.860212 2.536350 9.745358 0.000000 25 C 2.089820 7.649738 5.229712 8.000280 0.000000 26 C 8.956391 3.029932 11.059105 1.403614 9.169584 27 C 7.983194 3.768196 9.669893 1.403619 7.768576 28 C 10.003427 4.411563 12.148239 2.425141 10.004793 29 C 9.139055 4.951282 10.892421 2.426003 8.733051 30 C 10.088613 5.212552 12.075856 2.799651 9.808918 31 C 11.323959 6.617405 13.335202 4.228206 10.894781 32 H 4.797841 4.233773 4.857110 5.688928 5.924603 33 H 3.247297 3.775268 6.101368 4.631260 3.889945 34 H 2.645779 4.497511 5.139778 5.981706 4.132600 35 H 6.304796 4.871534 5.719355 4.864114 6.452121 36 H 5.961834 5.803187 4.322948 6.375269 6.415484 37 H 6.876178 4.697766 5.948905 5.370396 7.496877 38 H 3.671117 5.579687 5.075997 5.536526 3.129239 39 H 4.554452 7.206524 3.375028 7.309970 4.103382 40 H 4.637612 8.530740 2.164087 9.965439 5.932721 41 H 5.520009 9.390060 2.146722 9.746108 5.204134 42 H 1.080769 6.922514 4.803393 8.247776 3.149717 43 H 7.584387 1.081201 9.807967 2.945855 8.443406 44 H 3.135163 8.478634 5.778290 8.578879 1.081215 45 H 9.135372 2.738635 11.322594 2.164556 9.573052 46 H 7.325160 4.028999 8.748650 2.148144 7.001333 47 H 10.886290 5.076643 13.148503 3.409853 10.947117 48 H 9.441379 5.892843 11.027371 3.411068 8.806537 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810333 6.134392 8.076454 7.512753 8.386288 33 H 5.731798 4.911120 6.825711 6.150367 7.008230 34 H 7.024739 6.428093 8.244562 7.740961 8.563134 35 H 6.187781 4.660781 7.125645 5.841416 6.979744 36 H 7.661135 6.340318 8.715502 7.574349 8.680335 37 H 6.510398 5.573766 7.606917 6.818031 7.743767 38 H 6.874852 5.163846 7.721990 6.239858 7.448462 39 H 8.704056 6.881574 9.575419 7.946322 9.241483 40 H 11.149973 10.190634 12.375473 11.514704 12.545640 41 H 11.133061 9.363932 12.047890 10.426386 11.729318 42 H 9.279300 8.531141 10.408268 9.744947 10.622525 43 H 2.927579 4.311149 4.259460 5.312244 5.292637 44 H 9.750856 8.196820 10.477779 9.042806 10.155940 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323100 3.301015 0.000000 34 H 9.926081 2.578043 1.778475 0.000000 35 H 8.218999 3.061664 4.289497 4.727679 0.000000 36 H 9.955243 2.501202 4.743094 4.520059 1.775665 37 H 9.049628 2.483880 4.905982 4.855764 1.774301 38 H 8.613649 4.033235 2.566671 3.473943 3.486925 39 H 10.381233 4.310306 4.507690 4.621309 3.490961 40 H 13.895287 4.521079 6.125993 4.662536 6.452670 41 H 12.859432 5.808504 6.569962 6.159498 5.525936 42 H 11.905693 4.726890 3.641064 2.544243 6.711920 43 H 6.626663 5.172336 4.590745 5.263000 5.934253 44 H 11.147478 6.857701 4.779904 5.184215 7.047453 45 H 4.583085 6.842667 5.943462 7.047644 6.647628 46 H 4.597651 5.563014 4.412947 5.915849 3.817437 47 H 2.673696 8.957248 7.720620 9.090498 8.141768 48 H 2.673387 8.041577 6.637032 8.267127 6.066356 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983409 4.821882 0.000000 39 H 3.133837 4.672219 2.394668 0.000000 40 H 4.961191 6.180778 6.006827 4.954205 0.000000 41 H 4.505164 6.274353 4.731615 2.501101 4.303187 42 H 6.195789 7.016080 4.496712 5.224883 4.234238 43 H 6.849199 5.674912 6.556662 8.261225 9.376039 44 H 7.091667 8.242644 3.647986 4.460052 6.724188 45 H 7.970153 6.712374 7.409559 9.223222 11.207137 46 H 5.513635 4.974365 4.242912 5.854039 9.416268 47 H 9.700416 8.515553 8.757522 10.637813 13.290360 48 H 7.821838 7.237591 6.324783 7.910424 11.839953 41 42 43 44 45 41 H 0.000000 42 H 5.989787 0.000000 43 H 10.432953 7.587131 0.000000 44 H 5.409287 4.166864 9.274823 0.000000 45 H 11.589691 9.337787 2.281251 10.236687 0.000000 46 H 8.334648 7.935731 4.777580 7.401063 4.298872 47 H 13.105047 11.246545 4.716189 11.429261 2.459456 48 H 10.351873 10.136359 6.332086 8.995971 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628040 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1766379025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1223790041 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2265. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2265. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2297 1773. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001226 -0.000001761 -0.000001478 2 9 0.000000832 -0.000001200 0.000001024 3 9 -0.000000663 0.000000883 0.000002699 4 8 -0.000000595 0.000000763 0.000000506 5 7 0.000000397 -0.000000597 0.000002260 6 7 0.000000177 -0.000000155 -0.000001381 7 7 -0.000000205 0.000000196 0.000002639 8 7 0.000000252 -0.000000380 0.000004000 9 7 -0.000000854 0.000001221 -0.000003378 10 6 0.000000041 -0.000000003 0.000000661 11 6 0.000000176 -0.000000159 -0.000000583 12 6 0.000000510 -0.000000710 0.000001186 13 6 -0.000000151 0.000000296 0.000001079 14 6 -0.000000365 0.000000519 -0.000001283 15 6 0.000000441 -0.000000607 -0.000001048 16 6 0.000000200 -0.000000396 0.000001456 17 6 -0.000000873 0.000001114 0.000001433 18 6 0.000000476 -0.000000715 -0.000001883 19 6 0.000000079 -0.000000171 0.000001852 20 6 -0.000001006 0.000001319 0.000002041 21 6 0.000000638 -0.000000903 0.000003190 22 6 0.000001188 -0.000001553 -0.000001893 23 6 -0.000000497 0.000000717 0.000002114 24 6 0.000000280 -0.000000301 -0.000002185 25 6 -0.000000228 0.000000143 0.000003808 26 6 0.000000578 -0.000000771 -0.000002822 27 6 -0.000000403 0.000000589 -0.000001903 28 6 0.000000289 -0.000000435 -0.000002985 29 6 -0.000000742 0.000000975 -0.000002240 30 6 -0.000000372 0.000000488 -0.000002809 31 6 -0.000000418 0.000000954 -0.000003214 32 1 0.000000530 -0.000000736 -0.000000573 33 1 0.000000546 -0.000000795 0.000000886 34 1 0.000000922 -0.000001368 0.000001100 35 1 -0.000000739 0.000001073 -0.000001307 36 1 -0.000000589 0.000000837 -0.000000895 37 1 -0.000000224 0.000000357 -0.000002078 38 1 -0.000000599 0.000000826 0.000001307 39 1 -0.000001146 0.000001606 0.000001352 40 1 0.000000454 -0.000000681 0.000002005 41 1 -0.000001459 0.000001996 0.000002285 42 1 0.000000999 -0.000001512 0.000003126 43 1 0.000001555 -0.000002102 -0.000002221 44 1 -0.000000578 0.000000706 0.000004231 45 1 0.000001068 -0.000001447 -0.000003049 46 1 -0.000000629 0.000000950 -0.000001435 47 1 0.000000609 -0.000000744 -0.000003591 48 1 -0.000001128 0.000001671 -0.000002004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004231 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000031 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= -2.86D-11 DEPred=-1.34D-12 R= 2.14D+01 Trust test= 2.14D+01 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.21492123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190244D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 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R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 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0.00783 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.523754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632928 2.627157 2 9 0 -3.562641 -1.018303 1.751372 3 9 0 -6.953619 -0.906251 -1.480883 4 8 0 -0.769910 0.275705 -1.203495 5 7 0 -2.138935 1.986191 0.764074 6 7 0 1.556363 -1.068369 0.257616 7 7 0 -1.855379 2.696714 -0.349260 8 7 0 -3.726543 3.486162 0.631553 9 7 0 8.613719 0.927775 -1.745954 10 6 0 -1.497854 -0.216113 -0.101703 11 6 0 -0.873061 -1.582481 0.305143 12 6 0 -1.381964 0.793744 1.068175 13 6 0 -2.971753 -0.418650 -0.466331 14 6 0 -0.802273 -2.536193 -0.888777 15 6 0 0.489347 -1.405877 0.914312 16 6 0 -3.934342 -0.803530 0.467701 17 6 0 -3.417784 -0.208113 -1.772174 18 6 0 2.655956 -0.964153 1.077936 19 6 0 -5.274488 -0.974047 0.158765 20 6 0 -4.752335 -0.368041 -2.134221 21 6 0 -3.261072 2.458892 1.325340 22 6 0 2.411909 -1.233590 2.402322 23 6 0 -5.660342 -0.748617 -1.156068 24 6 0 3.943100 -0.572114 0.491571 25 6 0 -2.836256 3.584667 -0.383316 26 6 0 5.139612 -0.645034 1.221758 27 6 0 3.982976 -0.109292 -0.832949 28 6 0 6.342529 -0.258818 0.652487 29 6 0 5.180508 0.278083 -1.414071 30 6 0 6.367934 0.206279 -0.671326 31 6 0 7.605669 0.603753 -1.263607 32 1 0 -1.531022 -2.008846 1.069243 33 1 0 -0.331473 1.063781 1.198729 34 1 0 -1.765589 0.383494 2.000911 35 1 0 -0.133808 -2.135206 -1.652083 36 1 0 -1.794022 -2.674819 -1.327282 37 1 0 -0.424458 -3.511211 -0.570289 38 1 0 -0.985479 1.225349 -1.277959 39 1 0 -2.686378 0.083317 -2.517774 40 1 0 -5.988713 -1.269651 0.918533 41 1 0 -5.088777 -0.202652 -3.151976 42 1 0 -3.687181 2.036027 2.224049 43 1 0 3.095208 -1.209234 3.239880 44 1 0 -2.900717 4.328101 -1.165734 45 1 0 5.137241 -1.017431 2.241147 46 1 0 3.057530 -0.055972 -1.396256 47 1 0 7.264156 -0.319561 1.222255 48 1 0 5.204171 0.637880 -2.437764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545661 4.266737 6.301763 0.000000 5 N 4.998358 3.468239 6.048738 2.944711 0.000000 6 N 2.562172 5.332731 8.687258 3.058256 4.821002 7 N 5.869811 4.596602 6.344602 2.787336 1.350837 8 N 7.094581 4.644466 5.845485 4.734566 2.188144 9 N 9.345231 12.817264 15.677242 9.421887 11.092342 10 C 3.815790 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373411 2.395722 3.814246 12 C 3.593751 2.916440 6.358538 2.409037 1.444788 13 C 4.998384 2.372116 4.137913 2.423562 2.826790 14 C 3.952736 4.110232 6.391116 2.829640 4.997053 15 C 1.749183 4.155658 7.834815 2.983045 4.293782 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233254 3.618393 3.615851 2.751129 3.589287 18 C 2.536736 6.255190 9.944588 4.298690 5.638619 19 C 6.554717 2.338541 2.347876 4.869174 4.354435 20 C 7.394374 4.115342 2.358425 4.140093 4.557673 21 C 5.884006 3.516154 5.730094 4.167398 1.340768 22 C 1.712529 6.013762 10.143941 5.040224 5.810424 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623801 11.078840 5.079814 6.603812 25 C 7.016589 5.125609 6.190774 3.986441 2.087555 26 C 4.702764 8.726342 12.394303 6.453841 7.753068 27 C 4.966844 8.027538 10.984720 4.782829 6.664783 28 C 6.077139 9.994837 13.481765 7.370019 8.774266 29 C 6.285550 9.388467 12.191971 5.954144 7.825356 30 C 6.759511 10.294921 13.392418 7.157991 8.808818 31 C 8.184058 11.681281 14.638995 8.382216 10.048877 32 H 2.797431 2.360922 6.092899 3.311163 4.052531 33 H 3.241601 3.883418 7.410409 2.565926 2.075255 34 H 3.293330 2.292750 6.379811 3.357263 2.058590 35 H 4.400723 4.958616 6.931772 2.533446 5.181145 36 H 4.822401 3.917929 5.456452 3.125655 5.120327 37 H 3.893445 4.631727 7.088367 3.854999 5.911124 38 H 5.145172 4.566463 6.340630 0.976647 2.465611 39 H 6.426975 4.495221 4.501526 2.331779 3.832903 40 H 6.972898 2.577328 2.611570 5.841835 5.044319 41 H 8.347081 5.199730 2.601008 4.762144 5.369176 42 H 5.780787 3.093197 5.749185 4.832936 2.128633 43 H 2.449400 6.824886 11.106589 6.073530 6.613366 44 H 7.958278 6.126311 6.627501 4.578611 3.128740 45 H 4.435312 8.713658 12.651275 6.959325 8.009134 46 H 4.893347 7.393261 10.047549 3.846617 5.986711 47 H 6.780768 10.862216 14.484346 8.413371 9.692499 48 H 7.109452 9.856409 12.292755 6.110993 8.123479 6 7 8 9 10 6 N 0.000000 7 N 5.117043 0.000000 8 N 6.985175 2.255322 0.000000 9 N 7.602970 10.708964 12.824973 0.000000 10 C 3.191190 2.945109 4.383099 10.308053 0.000000 11 C 2.483681 4.438997 5.825808 10.025336 1.556551 12 C 3.571867 2.419616 3.596777 10.385132 1.549792 13 C 4.631422 3.311418 4.125847 11.733433 1.531781 14 C 3.005309 5.365018 6.865239 10.069495 2.546780 15 C 1.297568 4.891381 6.464188 8.861623 2.529189 16 C 5.501101 4.152254 4.297846 12.858908 2.570166 17 C 5.440793 3.592187 4.418246 12.085031 2.544930 18 C 1.375824 5.982556 7.793642 6.859204 4.382380 19 C 6.832218 5.042111 4.744800 14.146631 3.860735 20 C 6.783142 4.579428 4.853517 13.434333 3.840033 21 C 6.065418 2.199277 1.324117 12.360737 3.507285 22 C 2.314956 6.420922 7.943065 7.768020 4.753067 23 C 7.360813 5.196054 4.986834 14.384264 4.326840 24 C 2.448983 6.709291 8.678284 5.391741 5.484769 25 C 6.430913 1.323533 1.353615 11.832911 4.039375 26 C 3.734764 7.909822 9.799175 4.832231 6.781702 27 C 2.828005 6.495692 8.631844 4.832480 5.530428 28 C 4.870183 8.771793 10.742975 3.509818 7.876689 29 C 4.212114 7.515804 9.685655 3.509869 6.824007 30 C 5.063484 8.598190 10.693624 2.592090 7.897690 31 C 6.457880 9.732828 11.845629 1.163535 9.213920 32 H 3.327939 4.925408 5.933548 10.929997 2.141520 33 H 2.999281 2.717541 4.209052 9.418393 2.165571 34 H 4.022729 3.298841 3.917529 11.048315 2.202771 35 H 2.764375 5.292316 7.051419 9.268759 2.819081 36 H 4.039513 5.460188 6.747544 11.021572 2.763149 37 H 3.252162 6.374537 7.830161 10.137822 3.497059 38 H 3.752345 1.945282 4.033725 9.615205 1.929745 39 H 5.199041 3.496119 4.751794 11.357861 2.709178 40 H 7.576642 5.867180 5.274233 15.005306 4.724261 41 H 7.518821 5.168791 5.456933 13.820751 4.711589 42 H 6.403038 3.227062 2.154179 12.973099 3.908249 43 H 3.358837 7.255803 8.682534 7.738172 5.766168 44 H 7.142365 2.102566 2.149672 12.020029 4.873404 45 H 4.093859 8.330775 10.071733 5.636195 7.082058 46 H 2.452293 5.728015 7.917220 5.653431 4.738463 47 H 5.836963 9.733113 11.645940 3.491050 8.862076 48 H 4.845912 7.644468 9.863623 3.491083 7.148680 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905660 3.060897 0.000000 15 C 1.502808 2.892026 3.854868 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827794 4.486793 17 C 3.560863 3.635363 1.395886 3.611266 4.890554 18 C 3.665174 4.403987 5.861181 4.277688 2.217225 19 C 4.445693 4.370795 2.449857 4.851634 5.829162 20 C 4.740689 4.792127 2.440265 4.674934 6.151902 21 C 4.803759 2.523866 3.402065 5.991568 5.401022 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074300 5.062672 2.795197 5.183407 6.522050 24 C 4.924530 5.527599 6.982572 5.318038 3.578027 25 C 5.570236 3.465695 4.006470 6.469737 6.135879 26 C 6.153960 6.680167 8.288253 6.583072 4.722115 27 C 5.200638 5.763014 6.971253 5.365778 4.115762 28 C 7.344213 7.806951 9.382598 7.655725 5.970263 29 C 6.562248 7.035162 8.236687 6.632477 5.501280 30 C 7.522310 7.964415 9.362815 7.679863 6.298498 31 C 8.895473 9.287134 10.656585 8.982941 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187976 2.617987 34 H 2.745413 1.088793 2.861040 4.219342 3.076895 35 H 2.163962 4.187654 3.522287 1.090995 2.739822 36 H 2.169374 4.235438 2.686742 1.093193 3.442199 37 H 2.165093 4.704680 4.007924 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728876 39 H 3.745913 3.881395 2.131157 3.614598 4.907357 40 H 5.161784 5.049963 3.426966 5.636458 6.479494 41 H 5.623865 5.704642 3.426534 5.379740 7.006991 42 H 4.969414 2.862401 3.711526 6.238395 5.568259 43 H 4.949662 5.364075 7.153254 5.830693 3.498206 44 H 6.419490 4.448443 4.798527 7.183224 6.978369 45 H 6.339647 6.867041 8.569992 6.883378 4.849155 46 H 4.546925 5.148257 6.111346 4.615962 3.708980 47 H 8.285551 8.718863 10.374727 8.627698 6.868256 48 H 7.027537 7.462780 8.476352 6.967888 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620439 6.751669 0.000000 19 C 1.385825 2.786133 7.983541 0.000000 20 C 2.762021 1.392007 8.096671 2.428512 0.000000 21 C 3.439802 4.090486 6.840298 4.147266 4.709987 22 C 6.648504 7.243158 1.373373 8.011343 8.523837 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880876 7.709711 1.467739 9.232348 9.085539 25 C 4.602857 4.080721 7.279520 5.198144 4.728735 26 C 9.106611 9.076539 2.508201 10.473380 10.449399 27 C 8.053420 7.460775 2.478558 9.350505 8.835493 28 C 10.292955 10.057100 3.777476 11.649481 11.440004 29 C 9.369709 8.619469 3.758539 10.646530 9.979854 30 C 10.414124 9.856158 4.267155 11.731505 11.230774 31 C 11.753711 11.065002 5.695683 13.054158 12.426690 32 H 2.755102 3.856963 4.315350 3.989150 4.830246 33 H 4.123337 4.468702 3.612734 5.446803 5.718627 34 H 2.909166 4.161241 4.713607 4.189128 5.156043 35 H 4.550923 3.809542 4.075187 5.572616 4.968513 36 H 3.362240 2.986498 5.339827 4.149049 3.837185 37 H 4.552828 4.616816 4.323552 5.521912 5.572784 38 H 3.982394 2.866211 4.858417 5.029624 4.178669 39 H 3.355141 1.084345 6.524328 3.870426 2.149190 40 H 2.154289 3.869942 8.651534 1.083857 3.414797 41 H 3.846536 2.167049 8.857366 3.404489 1.084607 42 H 3.347974 4.591137 7.109856 3.980639 5.090050 43 H 7.567307 8.279009 2.219687 8.921906 9.548430 44 H 5.483623 4.605688 7.994912 5.958344 5.140059 45 H 9.245782 9.484208 2.740926 10.618018 10.833710 46 H 7.274575 6.488000 2.666023 8.525461 7.850858 47 H 11.234319 11.094271 4.655301 12.600673 12.476551 48 H 9.696999 8.688890 4.628180 10.915245 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853979 0.000000 23 C 4.711899 8.835076 0.000000 24 C 7.860170 2.536349 9.745356 0.000000 25 C 2.089819 7.649746 5.229719 8.000245 0.000000 26 C 8.956371 3.029933 11.059105 1.403614 9.169575 27 C 7.983109 3.768193 9.669888 1.403619 7.768489 28 C 10.003391 4.411562 12.148238 2.425141 10.004767 29 C 9.138960 4.951278 10.892415 2.426002 8.732953 30 C 10.088543 5.212549 12.075852 2.799651 9.808851 31 C 11.323880 6.617402 13.335198 4.228206 10.894703 32 H 4.797848 4.233772 4.857105 5.688929 5.924605 33 H 3.247294 3.775274 6.101368 4.631220 3.889945 34 H 2.645779 4.497508 5.139776 5.981673 4.132599 35 H 6.304806 4.871528 5.719374 4.864122 6.452127 36 H 5.961848 5.803184 4.322961 6.375277 6.415488 37 H 6.876186 4.697760 5.948911 5.370419 7.496881 38 H 3.671120 5.579704 5.075996 5.536515 3.129240 39 H 4.554466 7.206533 3.375028 7.309974 4.103392 40 H 4.637624 8.530732 2.164087 9.965429 5.932723 41 H 5.520026 9.390066 2.146722 9.746114 5.204144 42 H 1.080769 6.922505 4.803415 8.247731 3.149716 43 H 7.584386 1.081201 9.807965 2.945853 8.443418 44 H 3.135163 8.478645 5.778295 8.578846 1.081215 45 H 9.135382 2.738638 11.322594 2.164555 9.573075 46 H 7.325051 4.028995 8.748642 2.148144 7.001215 47 H 10.886269 5.076643 13.148503 3.409853 10.947108 48 H 9.441260 5.892839 11.027364 3.411068 8.806405 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451728 2.451551 1.428555 32 H 6.810331 6.134396 8.076453 7.512758 8.386290 33 H 5.731785 4.911038 6.825684 6.150284 7.008172 34 H 7.024724 6.428032 8.244537 7.740897 8.563086 35 H 6.187773 4.660818 7.125645 5.841453 6.979762 36 H 7.661131 6.340347 8.715504 7.574380 8.680353 37 H 6.510398 5.573825 7.606928 6.818091 7.743805 38 H 6.874858 5.163802 7.721987 6.239811 7.448436 39 H 8.704064 6.881571 9.575426 7.946320 9.241485 40 H 11.149965 10.190619 12.375464 11.514688 12.545627 41 H 11.133068 9.363936 12.047898 10.426391 11.729325 42 H 9.279276 8.531058 10.408228 9.744856 10.622454 43 H 2.927581 4.311142 4.259459 5.312237 5.292631 44 H 9.750850 8.196733 10.477755 9.042705 10.155872 45 H 1.085283 3.406921 2.133554 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323038 3.301018 0.000000 34 H 9.926029 2.578045 1.778475 0.000000 35 H 8.219021 3.061664 4.289490 4.727676 0.000000 36 H 9.955264 2.501204 4.743091 4.520062 1.775665 37 H 9.049671 2.483878 4.905979 4.855763 1.774301 38 H 8.613618 4.033235 2.566673 3.473943 3.486925 39 H 10.381234 4.310300 4.507692 4.621307 3.490972 40 H 13.895273 4.521077 6.125992 4.662533 6.452687 41 H 12.859439 5.808498 6.569964 6.159496 5.525953 42 H 11.905613 4.726902 3.641060 2.544244 6.711933 43 H 6.626657 5.172335 4.590756 5.263000 5.934246 44 H 11.147398 6.857702 4.779904 5.184215 7.047458 45 H 4.583086 6.842660 5.943477 7.047649 6.647603 46 H 4.597651 5.563021 4.412838 5.915771 3.817499 47 H 2.673696 8.957245 7.720607 9.090482 8.141760 48 H 2.673387 8.041584 6.636929 8.267049 6.066409 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983401 4.821882 0.000000 39 H 3.133829 4.672217 2.394668 0.000000 40 H 4.961211 6.180786 6.006825 4.954205 0.000000 41 H 4.505166 6.274356 4.731615 2.501102 4.303187 42 H 6.195811 7.016092 4.496716 5.224899 4.234257 43 H 6.849196 5.674904 6.556682 8.261236 9.376030 44 H 7.091668 8.242647 3.647986 4.460061 6.724189 45 H 7.970134 6.712348 7.409580 9.223231 11.207131 46 H 5.513680 4.974448 4.242841 5.854032 9.416251 47 H 9.700411 8.515552 8.757528 10.637822 13.290352 48 H 7.821882 7.237671 6.324717 7.910418 11.839935 41 42 43 44 45 41 H 0.000000 42 H 5.989808 0.000000 43 H 10.432959 7.587123 0.000000 44 H 5.409297 4.166864 9.274839 0.000000 45 H 11.589697 9.337791 2.281262 10.236714 0.000000 46 H 8.334650 7.935628 4.777571 7.400942 4.298872 47 H 13.105056 11.246518 4.716191 11.429256 2.459457 48 H 10.351877 10.136245 6.332077 8.995832 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307664 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1771079401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228490863 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2294 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1442. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1538 434. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001306 -0.000001666 -0.000001226 2 9 0.000000883 -0.000001209 0.000001051 3 9 -0.000000645 0.000000897 0.000002680 4 8 -0.000000469 0.000000790 0.000000712 5 7 0.000000443 -0.000000439 0.000002367 6 7 0.000000063 -0.000000177 -0.000001389 7 7 -0.000000309 0.000000260 0.000002775 8 7 0.000000273 -0.000000502 0.000004137 9 7 -0.000000791 0.000001231 -0.000003392 10 6 -0.000000148 0.000000155 0.000000433 11 6 0.000000198 -0.000000386 -0.000000625 12 6 0.000000455 -0.000000803 0.000001237 13 6 -0.000000245 0.000000181 0.000001311 14 6 -0.000000398 0.000000683 -0.000001214 15 6 0.000000473 -0.000000633 -0.000001350 16 6 0.000000316 -0.000000310 0.000001167 17 6 -0.000000789 0.000001114 0.000001503 18 6 0.000000694 -0.000000628 -0.000001784 19 6 0.000000056 -0.000000183 0.000001834 20 6 -0.000000921 0.000001370 0.000001974 21 6 0.000000456 -0.000000966 0.000003158 22 6 0.000001088 -0.000001592 -0.000002028 23 6 -0.000000617 0.000000612 0.000002276 24 6 0.000000133 -0.000000288 -0.000002214 25 6 -0.000000040 0.000000210 0.000003465 26 6 0.000000489 -0.000000763 -0.000002798 27 6 -0.000000352 0.000000500 -0.000001776 28 6 0.000000400 -0.000000310 -0.000003212 29 6 -0.000000661 0.000000988 -0.000002267 30 6 -0.000000317 0.000000464 -0.000002722 31 6 -0.000000583 0.000000881 -0.000003152 32 1 0.000000507 -0.000000729 -0.000000577 33 1 0.000000582 -0.000000843 0.000000864 34 1 0.000000989 -0.000001310 0.000001139 35 1 -0.000000744 0.000001056 -0.000001325 36 1 -0.000000585 0.000000839 -0.000000887 37 1 -0.000000207 0.000000342 -0.000002082 38 1 -0.000000609 0.000000779 0.000001273 39 1 -0.000001214 0.000001611 0.000001312 40 1 0.000000452 -0.000000682 0.000001988 41 1 -0.000001457 0.000002004 0.000002283 42 1 0.000001065 -0.000001570 0.000003105 43 1 0.000001491 -0.000002135 -0.000002204 44 1 -0.000000609 0.000000748 0.000004245 45 1 0.000001098 -0.000001411 -0.000003063 46 1 -0.000000656 0.000000928 -0.000001448 47 1 0.000000578 -0.000000733 -0.000003586 48 1 -0.000001122 0.000001625 -0.000001965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004245 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000040 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= 1.36D-11 DEPred=-1.52D-11 R=-8.95D-01 Trust test=-8.95D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.76641083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190241D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07533 -0.00000 0.00000 -0.00000 -0.00000 2.07533 A72 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A73 2.07375 -0.00000 0.00000 -0.00000 -0.00000 2.07375 A74 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 0.00000 0.00000 0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85312 -0.00000 0.00000 -0.00000 -0.00000 -2.85312 D6 -0.76855 -0.00000 0.00000 -0.00000 -0.00000 -0.76855 D7 1.34125 0.00000 0.00000 -0.00000 -0.00000 1.34125 D8 3.00617 -0.00000 0.00000 -0.00001 -0.00001 3.00616 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01163 -0.00000 0.00000 -0.00001 -0.00001 -1.01164 D11 1.06833 -0.00000 0.00000 -0.00001 -0.00001 1.06832 D12 3.13616 -0.00000 0.00000 -0.00001 -0.00001 3.13616 D13 1.94720 -0.00000 0.00000 -0.00002 -0.00002 1.94719 D14 -2.25602 -0.00000 0.00000 -0.00002 -0.00002 -2.25604 D15 -0.18819 -0.00000 0.00000 -0.00002 -0.00002 -0.18821 D16 -0.02037 -0.00000 0.00000 -0.00000 -0.00000 -0.02038 D17 3.12989 -0.00000 0.00000 -0.00000 -0.00000 3.12989 D18 -2.99385 0.00000 0.00000 0.00001 0.00001 -2.99384 D19 0.15641 0.00000 0.00000 0.00001 0.00001 0.15642 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12690 -0.00000 0.00000 -0.00000 -0.00000 3.12690 D22 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D23 -3.12778 -0.00000 0.00000 -0.00000 -0.00000 -3.12778 D24 -0.00200 0.00000 0.00000 -0.00000 -0.00000 -0.00200 D25 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D26 0.01768 0.00000 0.00000 0.00000 0.00000 0.01768 D27 -3.13304 0.00000 0.00000 0.00000 0.00000 -3.13304 D28 -0.00968 -0.00000 0.00000 -0.00000 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-2.96718 D47 1.20573 -0.00000 0.00000 0.00000 0.00000 1.20573 D48 -3.05714 -0.00000 0.00000 -0.00000 -0.00000 -3.05714 D49 0.07309 -0.00000 0.00000 -0.00000 -0.00000 0.07309 D50 1.15562 -0.00000 0.00000 -0.00000 -0.00000 1.15562 D51 -1.99734 -0.00000 0.00000 0.00000 0.00000 -1.99734 D52 -0.95590 0.00000 0.00000 -0.00000 -0.00000 -0.95590 D53 2.17433 0.00000 0.00000 -0.00000 -0.00000 2.17433 D54 1.11578 -0.00000 0.00000 -0.00001 -0.00001 1.11577 D55 -0.98278 -0.00000 0.00000 -0.00001 -0.00001 -0.98279 D56 -3.07506 -0.00000 0.00000 -0.00001 -0.00001 -3.07506 D57 -1.05358 0.00000 0.00000 -0.00000 -0.00000 -1.05358 D58 3.13104 0.00000 0.00000 -0.00000 -0.00000 3.13104 D59 1.03877 0.00000 0.00000 -0.00000 -0.00000 1.03876 D60 -3.12177 -0.00000 0.00000 -0.00001 -0.00001 -3.12178 D61 1.06285 -0.00000 0.00000 -0.00001 -0.00001 1.06285 D62 -1.02942 -0.00000 0.00000 -0.00001 -0.00001 -1.02943 D63 1.87916 -0.00000 0.00000 -0.00003 -0.00003 1.87913 D64 -1.25134 -0.00000 0.00000 -0.00003 -0.00003 -1.25136 D65 -2.23766 -0.00000 0.00000 -0.00003 -0.00003 -2.23769 D66 0.91504 -0.00000 0.00000 -0.00003 -0.00003 0.91501 D67 -0.15530 -0.00000 0.00000 -0.00003 -0.00003 -0.15533 D68 2.99739 -0.00000 0.00000 -0.00003 -0.00003 2.99737 D69 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D70 3.12620 0.00000 0.00000 0.00000 0.00000 3.12620 D71 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D72 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D73 -3.12841 -0.00000 0.00000 -0.00000 -0.00000 -3.12841 D74 0.01975 -0.00000 0.00000 -0.00000 -0.00000 0.01975 D75 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13253 -0.00000 0.00000 -0.00000 -0.00000 -3.13253 D77 3.13663 0.00000 0.00000 -0.00000 -0.00000 3.13663 D78 -0.00260 0.00000 0.00000 -0.00000 -0.00000 -0.00260 D79 0.00293 -0.00000 0.00000 -0.00000 -0.00000 0.00293 D80 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D81 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D82 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13572 -0.00000 0.00000 -0.00000 -0.00000 3.13572 D84 -0.00595 -0.00000 0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 -0.00000 0.00000 -0.00000 -0.00000 -3.12643 D87 3.13051 0.00000 0.00000 0.00000 0.00000 3.13052 D88 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D89 -2.96778 -0.00000 0.00000 -0.00003 -0.00003 -2.96781 D90 0.17585 -0.00000 0.00000 -0.00003 -0.00003 0.17582 D91 0.18837 -0.00000 0.00000 -0.00004 -0.00004 0.18834 D92 -2.95118 -0.00000 0.00000 -0.00004 -0.00004 -2.95122 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00000 -0.00000 0.02243 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.642405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632878 2.627164 2 9 0 -3.562650 -1.018328 1.751358 3 9 0 -6.953602 -0.906270 -1.480923 4 8 0 -0.769906 0.275743 -1.203467 5 7 0 -2.138967 1.986192 0.764109 6 7 0 1.556372 -1.068360 0.257615 7 7 0 -1.855405 2.696734 -0.349211 8 7 0 -3.726601 3.486134 0.631579 9 7 0 8.613744 0.927688 -1.745989 10 6 0 -1.497857 -0.216095 -0.101689 11 6 0 -0.873054 -1.582463 0.305144 12 6 0 -1.381986 0.793749 1.068202 13 6 0 -2.971750 -0.418641 -0.466331 14 6 0 -0.802260 -2.536162 -0.888785 15 6 0 0.489353 -1.405855 0.914314 16 6 0 -3.934342 -0.803543 0.467687 17 6 0 -3.417772 -0.208091 -1.772176 18 6 0 2.655963 -0.964134 1.077936 19 6 0 -5.274485 -0.974070 0.158738 20 6 0 -4.752319 -0.368028 -2.134235 21 6 0 -3.261124 2.458864 1.325361 22 6 0 2.411912 -1.233548 2.402326 23 6 0 -5.660330 -0.748627 -1.156095 24 6 0 3.943110 -0.572113 0.491566 25 6 0 -2.836297 3.584670 -0.383273 26 6 0 5.139617 -0.644990 1.221768 27 6 0 3.982997 -0.109354 -0.832976 28 6 0 6.342537 -0.258796 0.652489 29 6 0 5.180533 0.277999 -1.414106 30 6 0 6.367952 0.206235 -0.671347 31 6 0 7.605691 0.603685 -1.263637 32 1 0 -1.531012 -2.008839 1.069240 33 1 0 -0.331498 1.063796 1.198766 34 1 0 -1.765611 0.383486 2.000932 35 1 0 -0.133802 -2.135161 -1.652090 36 1 0 -1.794009 -2.674794 -1.327288 37 1 0 -0.424433 -3.511179 -0.570308 38 1 0 -0.985484 1.225386 -1.277923 39 1 0 -2.686364 0.083357 -2.517767 40 1 0 -5.988713 -1.269692 0.918496 41 1 0 -5.088754 -0.202630 -3.151991 42 1 0 -3.687241 2.035978 2.224056 43 1 0 3.095208 -1.209185 3.239886 44 1 0 -2.900759 4.328114 -1.165681 45 1 0 5.137239 -1.017334 2.241176 46 1 0 3.057556 -0.056067 -1.396293 47 1 0 7.264158 -0.319506 1.222268 48 1 0 5.204203 0.637744 -2.437816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454875 0.000000 3 F 8.771110 4.686017 0.000000 4 O 4.545637 4.266736 6.301765 0.000000 5 N 4.998331 3.468238 6.048737 2.944710 0.000000 6 N 2.562172 5.332743 8.687258 3.058258 4.821032 7 N 5.869780 4.596604 6.344607 2.787339 1.350837 8 N 7.094557 4.644456 5.845461 4.734559 2.188144 9 N 9.345233 12.817293 15.677243 9.421903 11.092421 10 C 3.815775 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373409 2.395721 3.814247 12 C 3.593726 2.916440 6.358539 2.409036 1.444788 13 C 4.998377 2.372116 4.137913 2.423563 2.826789 14 C 3.952749 4.110222 6.391102 2.829643 4.997052 15 C 1.749184 4.155665 7.834815 2.983036 4.293787 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233247 3.618393 3.615851 2.751131 3.589284 18 C 2.536737 6.255205 9.944590 4.298683 5.638640 19 C 6.554721 2.338541 2.347876 4.869175 4.354435 20 C 7.394370 4.115342 2.358425 4.140095 4.557671 21 C 5.883985 3.516142 5.730075 4.167392 1.340768 22 C 1.712529 6.013773 10.143943 5.040205 5.810419 23 C 7.505945 3.595314 1.342728 4.996781 4.854525 24 C 3.975737 7.623819 11.078841 5.079815 6.603852 25 C 7.016561 5.125605 6.190766 3.986438 2.087555 26 C 4.702765 8.726356 12.394303 6.453834 7.753086 27 C 4.966845 8.027565 10.984722 4.782850 6.664866 28 C 6.077140 9.994855 13.481765 7.370017 8.774299 29 C 6.285552 9.388497 12.191972 5.954166 7.825447 30 C 6.759513 10.294946 13.392419 7.158002 8.808884 31 C 8.184061 11.681308 14.638996 8.382230 10.048951 32 H 2.797435 2.360922 6.092904 3.311163 4.052529 33 H 3.241567 3.883419 7.410409 2.565922 2.075255 34 H 3.293310 2.292754 6.379815 3.357263 2.058590 35 H 4.400736 4.958606 6.931749 2.533447 5.181144 36 H 4.822411 3.917912 5.456435 3.125666 5.120325 37 H 3.893468 4.631722 7.088358 3.855000 5.911124 38 H 5.145145 4.566463 6.340631 0.976646 2.465612 39 H 6.426965 4.495221 4.501525 2.331782 3.832902 40 H 6.972905 2.577328 2.611571 5.841836 5.044320 41 H 8.347077 5.199730 2.601008 4.762146 5.369174 42 H 5.780771 3.093178 5.749158 4.832927 2.128632 43 H 2.449399 6.824897 11.106592 6.073509 6.613357 44 H 7.958249 6.126309 6.627496 4.578610 3.128740 45 H 4.435313 8.713667 12.651277 6.959309 8.009124 46 H 4.893348 7.393293 10.047552 3.846654 5.986819 47 H 6.780769 10.862231 14.484345 8.413365 9.692518 48 H 7.109455 9.856443 12.292756 6.111026 8.123593 6 7 8 9 10 6 N 0.000000 7 N 5.117068 0.000000 8 N 6.985203 2.255322 0.000000 9 N 7.602970 10.709043 12.825077 0.000000 10 C 3.191201 2.945111 4.383090 10.308076 0.000000 11 C 2.483680 4.439000 5.825802 10.025335 1.556552 12 C 3.571896 2.419616 3.596776 10.385193 1.549792 13 C 4.631427 3.311421 4.125831 11.733448 1.531780 14 C 3.005298 5.365021 6.865226 10.069468 2.546779 15 C 1.297568 4.891383 6.464191 8.861623 2.529188 16 C 5.501109 4.152258 4.297830 12.858927 2.570165 17 C 5.440792 3.592190 4.418225 12.085034 2.544930 18 C 1.375824 5.982570 7.793667 6.859205 4.382385 19 C 6.832222 5.042115 4.744781 14.146645 3.860734 20 C 6.783140 4.579432 4.853493 13.434331 3.840033 21 C 6.065447 2.199277 1.324117 12.360833 3.507276 22 C 2.314955 6.420908 7.943065 7.768023 4.753061 23 C 7.360814 5.196059 4.986811 14.384269 4.326840 24 C 2.448983 6.709325 8.678332 5.391741 5.484781 25 C 6.430938 1.323533 1.353615 11.833005 4.039372 26 C 3.734766 7.909830 9.799200 4.832231 6.781706 27 C 2.828002 6.495775 8.631938 4.832480 5.530455 28 C 4.870184 8.771819 10.743020 3.509818 7.876698 29 C 4.212111 7.515896 9.685762 3.509869 6.824035 30 C 5.063484 8.598253 10.693706 2.592090 7.897709 31 C 6.457879 9.732901 11.845724 1.163535 9.213942 32 H 3.327938 4.925409 5.933540 10.929995 2.141520 33 H 2.999318 2.717538 4.209055 9.418465 2.165571 34 H 4.022757 3.298842 3.917530 11.048375 2.202772 35 H 2.764367 5.292317 7.051405 9.268734 2.819078 36 H 4.039505 5.460194 6.747526 11.021548 2.763151 37 H 3.252140 6.374540 7.830149 10.137772 3.497059 38 H 3.752356 1.945285 4.033721 9.615242 1.929745 39 H 5.199039 3.496122 4.751775 11.357860 2.709179 40 H 7.576648 5.867185 5.274216 15.005322 4.724260 41 H 7.518816 5.168794 5.456907 13.820742 4.711589 42 H 6.403067 3.227062 2.154179 12.973195 3.908238 43 H 3.358837 7.255783 8.682532 7.738179 5.766160 44 H 7.142388 2.102567 2.149672 12.020126 4.873402 45 H 4.093865 8.330755 10.071727 5.636194 7.082054 46 H 2.452286 5.728130 7.917338 5.653432 4.738501 47 H 5.836966 9.733123 11.645969 3.491050 8.862080 48 H 4.845907 7.644591 9.863760 3.491083 7.148715 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060890 0.000000 15 C 1.502808 2.892032 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395393 3.827783 4.486796 17 C 3.560863 3.635362 1.395886 3.611260 4.890552 18 C 3.665174 4.404007 5.861184 4.277683 2.217226 19 C 4.445691 4.370796 2.449857 4.851621 5.829165 20 C 4.740688 4.792127 2.440265 4.674924 6.151899 21 C 4.803753 2.523866 3.402049 5.991555 5.401027 22 C 3.912916 4.503718 6.154436 4.781120 2.437232 23 C 5.074299 5.062672 2.795197 5.183394 6.522050 24 C 4.924530 5.527634 6.982579 5.318025 3.578027 25 C 5.570234 3.465695 4.006463 6.469732 6.135880 26 C 6.153963 6.680183 8.288256 6.583074 4.722117 27 C 5.200634 5.763082 6.971269 5.365742 4.115760 28 C 7.344215 7.806979 9.382603 7.655719 5.970264 29 C 6.562244 7.035233 8.236704 6.632440 5.501278 30 C 7.522309 7.964467 9.362827 7.679841 6.298498 31 C 8.895472 9.287191 10.656599 8.982916 7.708695 32 H 1.094783 2.806548 2.638643 2.154765 2.114112 33 H 2.845089 1.092472 3.455590 4.187981 2.617993 34 H 2.745416 1.088793 2.861043 4.219342 3.076905 35 H 2.163962 4.187656 3.522273 1.090995 2.739824 36 H 2.169373 4.235437 2.686735 1.093193 3.442199 37 H 2.165092 4.704682 4.007920 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786059 3.728870 39 H 3.745914 3.881396 2.131158 3.614596 4.907352 40 H 5.161782 5.049964 3.426966 5.636444 6.479498 41 H 5.623864 5.704642 3.426534 5.379731 7.006987 42 H 4.969405 2.862399 3.711505 6.238377 5.568265 43 H 4.949662 5.364067 7.153250 5.830699 3.498206 44 H 6.419488 4.448443 4.798522 7.183220 6.978369 45 H 6.339654 6.867036 8.569990 6.883396 4.849160 46 H 4.546918 5.148345 6.111368 4.615908 3.708975 47 H 8.285553 8.718880 10.374730 8.627700 6.868258 48 H 7.027531 7.462867 8.476373 6.967838 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620447 6.751667 0.000000 19 C 1.385825 2.786133 7.983548 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439786 4.090467 6.840326 4.147248 4.709967 22 C 6.648509 7.243151 1.373373 8.011348 8.523832 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880887 7.709710 1.467739 9.232356 9.085536 25 C 4.602852 4.080711 7.279538 5.198139 4.728724 26 C 9.106619 9.076535 2.508201 10.473387 10.449395 27 C 8.053439 7.460779 2.478558 9.350519 8.835493 28 C 10.292966 10.057097 3.777477 11.649489 11.440000 29 C 9.369729 8.619474 3.758539 10.646544 9.979854 30 C 10.414140 9.856159 4.267155 11.731517 11.230772 31 C 11.753728 11.065004 5.695684 13.054171 12.426688 32 H 2.755105 3.856969 4.315350 3.989154 4.830252 33 H 4.123338 4.468700 3.612759 5.446804 5.718626 34 H 2.909170 4.161243 4.713631 4.189132 5.156046 35 H 4.550908 3.809525 4.075186 5.572598 4.968493 36 H 3.362223 2.986496 5.339824 4.149029 3.837177 37 H 4.552822 4.616812 4.323540 5.521904 5.572779 38 H 3.982395 2.866211 4.858416 5.029625 4.178671 39 H 3.355141 1.084345 6.524322 3.870426 2.149189 40 H 2.154289 3.869942 8.651544 1.083857 3.414797 41 H 3.846535 2.167049 8.857360 3.404489 1.084607 42 H 3.347950 4.591114 7.109887 3.980612 5.090024 43 H 7.567312 8.279002 2.219688 8.921912 9.548425 44 H 5.483620 4.605680 7.994927 5.958340 5.140051 45 H 9.245786 9.484202 2.740928 10.618023 10.833706 46 H 7.274598 6.488010 2.666022 8.525477 7.850861 47 H 11.234327 11.094266 4.655302 12.600679 12.476546 48 H 9.697023 8.688899 4.628180 10.915261 10.011796 21 22 23 24 25 21 C 0.000000 22 C 6.853984 0.000000 23 C 4.711880 8.835077 0.000000 24 C 7.860218 2.536350 9.745358 0.000000 25 C 2.089820 7.649737 5.229711 8.000284 0.000000 26 C 8.956399 3.029933 11.059105 1.403614 9.169590 27 C 7.983198 3.768196 9.669893 1.403619 7.768579 28 C 10.003436 4.411563 12.148239 2.425142 10.004800 29 C 9.139060 4.951282 10.892420 2.426003 8.733055 30 C 10.088621 5.212552 12.075856 2.799652 9.808925 31 C 11.323968 6.617405 13.335202 4.228207 10.894789 32 H 4.797839 4.233773 4.857110 5.688928 5.924602 33 H 3.247298 3.775268 6.101368 4.631264 3.889945 34 H 2.645780 4.497512 5.139779 5.981710 4.132600 35 H 6.304793 4.871535 5.719352 4.864113 6.452119 36 H 5.961830 5.803187 4.322946 6.375268 6.415483 37 H 6.876176 4.697767 5.948903 5.370394 7.496876 38 H 3.671116 5.579685 5.075998 5.536527 3.129238 39 H 4.554450 7.206522 3.375028 7.309969 4.103381 40 H 4.637608 8.530741 2.164087 9.965440 5.932719 41 H 5.520005 9.390059 2.146722 9.746107 5.204133 42 H 1.080769 6.922517 4.803387 8.247782 3.149717 43 H 7.584388 1.081201 9.807967 2.945855 8.443405 44 H 3.135163 8.478633 5.778289 8.578883 1.081215 45 H 9.135380 2.738636 11.322594 2.164556 9.573059 46 H 7.325162 4.028998 8.748649 2.148144 7.001334 47 H 10.886300 5.076643 13.148504 3.409853 10.947125 48 H 9.441384 5.892843 11.027370 3.411068 8.806541 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810333 6.134392 8.076453 7.512753 8.386288 33 H 5.731804 4.911123 6.825717 6.150371 7.008236 34 H 7.024744 6.428096 8.244567 7.740964 8.563138 35 H 6.187780 4.660781 7.125644 5.841415 6.979742 36 H 7.661133 6.340318 8.715500 7.574349 8.680334 37 H 6.510394 5.573764 7.606912 6.818028 7.743764 38 H 6.874854 5.163847 7.721993 6.239859 7.448464 39 H 8.704055 6.881572 9.575419 7.946321 9.241483 40 H 11.149975 10.190635 12.375475 11.514704 12.545641 41 H 11.133059 9.363931 12.047889 10.426384 11.729317 42 H 9.279309 8.531145 10.408278 9.744953 10.622533 43 H 2.927579 4.311148 4.259461 5.312244 5.292637 44 H 9.750862 8.196823 10.477785 9.042810 10.155946 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323106 3.301015 0.000000 34 H 9.926086 2.578043 1.778475 0.000000 35 H 8.218998 3.061664 4.289498 4.727679 0.000000 36 H 9.955242 2.501202 4.743095 4.520059 1.775665 37 H 9.049624 2.483880 4.905983 4.855765 1.774300 38 H 8.613652 4.033235 2.566670 3.473944 3.486924 39 H 10.381232 4.310306 4.507690 4.621309 3.490958 40 H 13.895289 4.521079 6.125993 4.662537 6.452668 41 H 12.859430 5.808504 6.569962 6.159499 5.525932 42 H 11.905703 4.726888 3.641066 2.544243 6.711917 43 H 6.626663 5.172336 4.590744 5.263000 5.934254 44 H 11.147486 6.857700 4.779904 5.184216 7.047451 45 H 4.583085 6.842666 5.943468 7.047649 6.647626 46 H 4.597652 5.563014 4.412949 5.915850 3.817438 47 H 2.673696 8.957247 7.720627 9.090503 8.141766 48 H 2.673388 8.041577 6.637035 8.267130 6.066356 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983410 4.821882 0.000000 39 H 3.133837 4.672217 2.394669 0.000000 40 H 4.961189 6.180777 6.006827 4.954205 0.000000 41 H 4.505162 6.274351 4.731616 2.501101 4.303187 42 H 6.195784 7.016077 4.496710 5.224879 4.234231 43 H 6.849200 5.674913 6.556659 8.261223 9.376040 44 H 7.091666 8.242644 3.647985 4.460052 6.724187 45 H 7.970151 6.712370 7.409560 9.223222 11.207139 46 H 5.513636 4.974364 4.242912 5.854038 9.416268 47 H 9.700413 8.515548 8.757525 10.637813 13.290362 48 H 7.821838 7.237589 6.324784 7.910422 11.839954 41 42 43 44 45 41 H 0.000000 42 H 5.989782 0.000000 43 H 10.432952 7.587134 0.000000 44 H 5.409287 4.166865 9.274822 0.000000 45 H 11.589690 9.337797 2.281253 10.236693 0.000000 46 H 8.334646 7.935733 4.777579 7.401063 4.298872 47 H 13.105047 11.246556 4.716190 11.429270 2.459456 48 H 10.351871 10.136364 6.332085 8.995974 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628040 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1766683960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1224094792 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1538 434. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001217 -0.000001792 -0.000001540 2 9 0.000000804 -0.000001188 0.000000954 3 9 -0.000000695 0.000000871 0.000002695 4 8 -0.000000631 0.000000767 0.000000480 5 7 0.000000372 -0.000000630 0.000002218 6 7 0.000000224 -0.000000146 -0.000001390 7 7 -0.000000130 0.000000115 0.000002609 8 7 0.000000283 -0.000000399 0.000003922 9 7 -0.000000819 0.000001237 -0.000003398 10 6 0.000000060 -0.000000057 0.000000680 11 6 0.000000144 -0.000000074 -0.000000542 12 6 0.000000501 -0.000000659 0.000001146 13 6 -0.000000175 0.000000323 0.000001028 14 6 -0.000000362 0.000000448 -0.000001305 15 6 0.000000424 -0.000000602 -0.000000965 16 6 0.000000197 -0.000000427 0.000001546 17 6 -0.000000854 0.000001109 0.000001469 18 6 0.000000387 -0.000000751 -0.000001877 19 6 0.000000140 -0.000000167 0.000001883 20 6 -0.000001038 0.000001308 0.000002042 21 6 0.000000702 -0.000000868 0.000003210 22 6 0.000001223 -0.000001537 -0.000001873 23 6 -0.000000453 0.000000751 0.000002075 24 6 0.000000307 -0.000000310 -0.000002178 25 6 -0.000000357 0.000000185 0.000003969 26 6 0.000000667 -0.000000763 -0.000002824 27 6 -0.000000383 0.000000642 -0.000001997 28 6 0.000000269 -0.000000434 -0.000003027 29 6 -0.000000669 0.000000963 -0.000002179 30 6 -0.000000307 0.000000507 -0.000002872 31 6 -0.000000617 0.000000905 -0.000003115 32 1 0.000000545 -0.000000737 -0.000000583 33 1 0.000000543 -0.000000775 0.000000896 34 1 0.000000898 -0.000001386 0.000001099 35 1 -0.000000729 0.000001084 -0.000001314 36 1 -0.000000587 0.000000838 -0.000000896 37 1 -0.000000227 0.000000367 -0.000002077 38 1 -0.000000597 0.000000836 0.000001302 39 1 -0.000001130 0.000001611 0.000001361 40 1 0.000000448 -0.000000683 0.000002003 41 1 -0.000001464 0.000001997 0.000002279 42 1 0.000000992 -0.000001488 0.000003114 43 1 0.000001569 -0.000002091 -0.000002218 44 1 -0.000000555 0.000000682 0.000004231 45 1 0.000001049 -0.000001448 -0.000003024 46 1 -0.000000627 0.000000945 -0.000001431 47 1 0.000000584 -0.000000743 -0.000003588 48 1 -0.000001143 0.000001662 -0.000002002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004231 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000038 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= -2.00D-11 DEPred=-1.64D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-3.05725914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.979673D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632935 2.627156 2 9 0 -3.562640 -1.018300 1.751373 3 9 0 -6.953621 -0.906248 -1.480877 4 8 0 -0.769911 0.275700 -1.203499 5 7 0 -2.138930 1.986191 0.764070 6 7 0 1.556362 -1.068371 0.257616 7 7 0 -1.855374 2.696711 -0.349266 8 7 0 -3.726534 3.486166 0.631549 9 7 0 8.613715 0.927789 -1.745948 10 6 0 -1.497854 -0.216115 -0.101705 11 6 0 -0.873062 -1.582484 0.305142 12 6 0 -1.381961 0.793742 1.068172 13 6 0 -2.971753 -0.418651 -0.466330 14 6 0 -0.802275 -2.536197 -0.888777 15 6 0 0.489346 -1.405881 0.914311 16 6 0 -3.934341 -0.803528 0.467703 17 6 0 -3.417785 -0.208115 -1.772174 18 6 0 2.655955 -0.964156 1.077935 19 6 0 -5.274489 -0.974044 0.158769 20 6 0 -4.752338 -0.368042 -2.134219 21 6 0 -3.261065 2.458896 1.325338 22 6 0 2.411908 -1.233596 2.402321 23 6 0 -5.660343 -0.748615 -1.156064 24 6 0 3.943098 -0.572114 0.491571 25 6 0 -2.836249 3.584667 -0.383321 26 6 0 5.139611 -0.645037 1.221758 27 6 0 3.982974 -0.109286 -0.832946 28 6 0 6.342527 -0.258818 0.652488 29 6 0 5.180505 0.278092 -1.414068 30 6 0 6.367931 0.206285 -0.671324 31 6 0 7.605665 0.603763 -1.263603 32 1 0 -1.531024 -2.008847 1.069242 33 1 0 -0.331469 1.063778 1.198724 34 1 0 -1.765585 0.383494 2.000909 35 1 0 -0.133809 -2.135212 -1.652083 36 1 0 -1.794024 -2.674822 -1.327283 37 1 0 -0.424462 -3.511216 -0.570288 38 1 0 -0.985479 1.225344 -1.277964 39 1 0 -2.686380 0.083313 -2.517775 40 1 0 -5.988713 -1.269646 0.918538 41 1 0 -5.088780 -0.202654 -3.151974 42 1 0 -3.687173 2.036033 2.224048 43 1 0 3.095207 -1.209241 3.239879 44 1 0 -2.900709 4.328100 -1.165740 45 1 0 5.137241 -1.017439 2.241145 46 1 0 3.057527 -0.055965 -1.396252 47 1 0 7.264154 -0.319563 1.222255 48 1 0 5.204167 0.637893 -2.437758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454871 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545663 4.266737 6.301763 0.000000 5 N 4.998361 3.468239 6.048739 2.944710 0.000000 6 N 2.562172 5.332729 8.687258 3.058255 4.820998 7 N 5.869814 4.596602 6.344602 2.787336 1.350837 8 N 7.094583 4.644468 5.845488 4.734566 2.188144 9 N 9.345230 12.817259 15.677242 9.421884 11.092329 10 C 3.815792 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395722 3.814246 12 C 3.593754 2.916440 6.358538 2.409037 1.444788 13 C 4.998384 2.372116 4.137913 2.423562 2.826791 14 C 3.952734 4.110233 6.391117 2.829640 4.997053 15 C 1.749183 4.155657 7.834815 2.983046 4.293781 16 C 5.235002 1.353550 3.594936 3.737816 3.330746 17 C 6.233254 3.618393 3.615851 2.751129 3.589287 18 C 2.536736 6.255187 9.944588 4.298690 5.638615 19 C 6.554716 2.338541 2.347876 4.869174 4.354435 20 C 7.394374 4.115342 2.358425 4.140093 4.557674 21 C 5.884008 3.516155 5.730097 4.167398 1.340768 22 C 1.712529 6.013760 10.143940 5.040226 5.810423 23 C 7.505943 3.595314 1.342728 4.996779 4.854527 24 C 3.975737 7.623797 11.078840 5.079813 6.603805 25 C 7.016592 5.125609 6.190775 3.986441 2.087555 26 C 4.702764 8.726339 12.394302 6.453841 7.753063 27 C 4.966843 8.027534 10.984720 4.782827 6.664772 28 C 6.077139 9.994834 13.481765 7.370018 8.774259 29 C 6.285550 9.388463 12.191971 5.954141 7.825344 30 C 6.759511 10.294916 13.392418 7.157989 8.808808 31 C 8.184058 11.681276 14.638995 8.382214 10.048865 32 H 2.797430 2.360921 6.092897 3.311163 4.052531 33 H 3.241604 3.883418 7.410409 2.565926 2.075255 34 H 3.293332 2.292750 6.379811 3.357263 2.058590 35 H 4.400721 4.958617 6.931775 2.533446 5.181145 36 H 4.822400 3.917931 5.456454 3.125653 5.120327 37 H 3.893442 4.631727 7.088367 3.854999 5.911124 38 H 5.145175 4.566463 6.340630 0.976647 2.465611 39 H 6.426976 4.495221 4.501526 2.331779 3.832904 40 H 6.972897 2.577328 2.611570 5.841835 5.044320 41 H 8.347081 5.199730 2.601008 4.762144 5.369177 42 H 5.780789 3.093200 5.749189 4.832936 2.128633 43 H 2.449400 6.824884 11.106588 6.073532 6.613366 44 H 7.958282 6.126312 6.627503 4.578611 3.128740 45 H 4.435312 8.713656 12.651275 6.959326 8.009132 46 H 4.893347 7.393257 10.047549 3.846613 5.986698 47 H 6.780768 10.862213 14.484345 8.413371 9.692493 48 H 7.109452 9.856404 12.292754 6.110989 8.123465 6 7 8 9 10 6 N 0.000000 7 N 5.117039 0.000000 8 N 6.985171 2.255322 0.000000 9 N 7.602970 10.708951 12.824957 0.000000 10 C 3.191188 2.945109 4.383100 10.308049 0.000000 11 C 2.483681 4.438997 5.825809 10.025337 1.556551 12 C 3.571863 2.419616 3.596777 10.385123 1.549792 13 C 4.631421 3.311418 4.125849 11.733431 1.531781 14 C 3.005311 5.365017 6.865241 10.069499 2.546780 15 C 1.297569 4.891381 6.464188 8.861623 2.529189 16 C 5.501100 4.152254 4.297848 12.858904 2.570166 17 C 5.440793 3.592187 4.418249 12.085030 2.544930 18 C 1.375824 5.982553 7.793638 6.859204 4.382379 19 C 6.832217 5.042111 4.744803 14.146629 3.860735 20 C 6.783142 4.579428 4.853521 13.434332 3.840033 21 C 6.065413 2.199277 1.324118 12.360723 3.507286 22 C 2.314956 6.420922 7.943063 7.768020 4.753068 23 C 7.360813 5.196055 4.986837 14.384263 4.326840 24 C 2.448983 6.709285 8.678276 5.391740 5.484767 25 C 6.430909 1.323533 1.353615 11.832896 4.039376 26 C 3.734764 7.909818 9.799169 4.832231 6.781701 27 C 2.828006 6.495681 8.631832 4.832480 5.530424 28 C 4.870183 8.771787 10.742967 3.509818 7.876688 29 C 4.212114 7.515791 9.685640 3.509869 6.824003 30 C 5.063484 8.598179 10.693611 2.592090 7.897687 31 C 6.457880 9.732816 11.845615 1.163535 9.213917 32 H 3.327939 4.925408 5.933549 10.929998 2.141520 33 H 2.999275 2.717541 4.209051 9.418382 2.165571 34 H 4.022725 3.298841 3.917529 11.048306 2.202771 35 H 2.764376 5.292315 7.051421 9.268763 2.819081 36 H 4.039514 5.460187 6.747546 11.021575 2.763149 37 H 3.252165 6.374536 7.830162 10.137829 3.497059 38 H 3.752344 1.945281 4.033725 9.615200 1.929745 39 H 5.199041 3.496119 4.751797 11.357861 2.709178 40 H 7.576641 5.867180 5.274236 15.005303 4.724261 41 H 7.518821 5.168791 5.456936 13.820752 4.711589 42 H 6.403033 3.227062 2.154179 12.973084 3.908250 43 H 3.358837 7.255804 8.682533 7.738172 5.766168 44 H 7.142361 2.102566 2.149672 12.020013 4.873404 45 H 4.093859 8.330774 10.071730 5.636195 7.082058 46 H 2.452293 5.728001 7.917206 5.653431 4.738459 47 H 5.836963 9.733108 11.645932 3.491050 8.862074 48 H 4.845912 7.644452 9.863606 3.491082 7.148675 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905659 3.060898 0.000000 15 C 1.502808 2.892025 3.854868 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827796 4.486792 17 C 3.560863 3.635363 1.395886 3.611267 4.890555 18 C 3.665174 4.403983 5.861180 4.277689 2.217225 19 C 4.445692 4.370795 2.449857 4.851636 5.829161 20 C 4.740689 4.792127 2.440265 4.674935 6.151902 21 C 4.803760 2.523866 3.402067 5.991569 5.401021 22 C 3.912916 4.503721 6.154438 4.781115 2.437232 23 C 5.074300 5.062672 2.795197 5.183408 6.522050 24 C 4.924530 5.527593 6.982571 5.318040 3.578027 25 C 5.570236 3.465695 4.006471 6.469738 6.135878 26 C 6.153960 6.680163 8.288252 6.583073 4.722115 27 C 5.200638 5.763006 6.971251 5.365782 4.115762 28 C 7.344213 7.806945 9.382597 7.655727 5.970263 29 C 6.562248 7.035152 8.236685 6.632481 5.501281 30 C 7.522310 7.964407 9.362813 7.679866 6.298498 31 C 8.895474 9.287125 10.656583 8.982945 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187975 2.617985 34 H 2.745413 1.088793 2.861040 4.219342 3.076894 35 H 2.163962 4.187653 3.522289 1.090995 2.739822 36 H 2.169374 4.235438 2.686743 1.093193 3.442199 37 H 2.165093 4.704680 4.007924 1.093087 2.733407 38 H 3.225330 2.418228 2.703101 3.786056 3.728877 39 H 3.745913 3.881396 2.131157 3.614598 4.907357 40 H 5.161784 5.049963 3.426966 5.636460 6.479493 41 H 5.623865 5.704642 3.426534 5.379741 7.006991 42 H 4.969415 2.862401 3.711528 6.238397 5.568258 43 H 4.949662 5.364075 7.153254 5.830693 3.498206 44 H 6.419489 4.448442 4.798528 7.183224 6.978369 45 H 6.339647 6.867040 8.569991 6.883377 4.849154 46 H 4.546925 5.148246 6.111343 4.615967 3.708980 47 H 8.285551 8.718859 10.374726 8.627699 6.868256 48 H 7.027538 7.462769 8.476349 6.967893 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620437 6.751669 0.000000 19 C 1.385825 2.786133 7.983539 0.000000 20 C 2.762021 1.392007 8.096671 2.428512 0.000000 21 C 3.439804 4.090488 6.840293 4.147269 4.709990 22 C 6.648503 7.243159 1.373373 8.011341 8.523837 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880874 7.709711 1.467739 9.232346 9.085539 25 C 4.602858 4.080722 7.279517 5.198146 4.728736 26 C 9.106609 9.076539 2.508201 10.473379 10.449400 27 C 8.053418 7.460774 2.478558 9.350503 8.835492 28 C 10.292953 10.057100 3.777476 11.649479 11.440004 29 C 9.369706 8.619468 3.758539 10.646528 9.979853 30 C 10.414121 9.856157 4.267154 11.731503 11.230774 31 C 11.753708 11.065001 5.695683 13.054156 12.426689 32 H 2.755101 3.856962 4.315350 3.989149 4.830245 33 H 4.123337 4.468702 3.612729 5.446803 5.718627 34 H 2.909166 4.161240 4.713603 4.189128 5.156043 35 H 4.550925 3.809544 4.075188 5.572619 4.968516 36 H 3.362242 2.986498 5.339828 4.149051 3.837186 37 H 4.552829 4.616816 4.323554 5.521913 5.572785 38 H 3.982394 2.866211 4.858416 5.029624 4.178669 39 H 3.355141 1.084345 6.524329 3.870426 2.149190 40 H 2.154289 3.869942 8.651533 1.083857 3.414797 41 H 3.846536 2.167049 8.857366 3.404489 1.084607 42 H 3.347977 4.591140 7.109851 3.980643 5.090054 43 H 7.567306 8.279010 2.219687 8.921904 9.548430 44 H 5.483624 4.605690 7.994909 5.958345 5.140061 45 H 9.245780 9.484208 2.740926 10.618017 10.833710 46 H 7.274572 6.487999 2.666023 8.525459 7.850858 47 H 11.234317 11.094271 4.655301 12.600671 12.476552 48 H 9.696996 8.688889 4.628180 10.915243 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853978 0.000000 23 C 4.711902 8.835075 0.000000 24 C 7.860162 2.536349 9.745355 0.000000 25 C 2.089819 7.649746 5.229720 8.000238 0.000000 26 C 8.956365 3.029933 11.059104 1.403614 9.169570 27 C 7.983097 3.768193 9.669887 1.403619 7.768478 28 C 10.003383 4.411562 12.148237 2.425141 10.004759 29 C 9.138947 4.951278 10.892414 2.426002 8.732939 30 C 10.088531 5.212549 12.075851 2.799651 9.808840 31 C 11.323866 6.617402 13.335197 4.228206 10.894689 32 H 4.797849 4.233772 4.857104 5.688929 5.924606 33 H 3.247293 3.775274 6.101368 4.631213 3.889945 34 H 2.645779 4.497506 5.139776 5.981668 4.132599 35 H 6.304807 4.871527 5.719376 4.864124 6.452128 36 H 5.961850 5.803184 4.322963 6.375279 6.415488 37 H 6.876187 4.697760 5.948912 5.370423 7.496881 38 H 3.671120 5.579706 5.075996 5.536513 3.129240 39 H 4.554468 7.206534 3.375028 7.309975 4.103393 40 H 4.637627 8.530730 2.164087 9.965427 5.932725 41 H 5.520029 9.390067 2.146722 9.746114 5.204146 42 H 1.080769 6.922503 4.803418 8.247723 3.149716 43 H 7.584385 1.081201 9.807964 2.945852 8.443418 44 H 3.135163 8.478645 5.778296 8.578839 1.081215 45 H 9.135378 2.738638 11.322593 2.164555 9.573073 46 H 7.325037 4.028995 8.748641 2.148144 7.001201 47 H 10.886261 5.076643 13.148503 3.409853 10.947101 48 H 9.441244 5.892839 11.027363 3.411068 8.806388 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134396 8.076453 7.512758 8.386290 33 H 5.731780 4.911027 6.825677 6.150272 7.008162 34 H 7.024720 6.428024 8.244531 7.740888 8.563078 35 H 6.187774 4.660822 7.125646 5.841458 6.979765 36 H 7.661131 6.340350 8.715506 7.574384 8.680355 37 H 6.510401 5.573832 7.606932 6.818099 7.743812 38 H 6.874857 5.163797 7.721985 6.239805 7.448431 39 H 8.704064 6.881571 9.575426 7.946320 9.241486 40 H 11.149963 10.190617 12.375462 11.514685 12.545624 41 H 11.133068 9.363937 12.047899 10.426392 11.729326 42 H 9.279269 8.531047 10.408219 9.744842 10.622442 43 H 2.927581 4.311141 4.259459 5.312236 5.292631 44 H 9.750845 8.196721 10.477747 9.042691 10.155860 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323027 3.301018 0.000000 34 H 9.926021 2.578046 1.778475 0.000000 35 H 8.219025 3.061664 4.289488 4.727676 0.000000 36 H 9.955267 2.501204 4.743090 4.520062 1.775665 37 H 9.049678 2.483878 4.905978 4.855763 1.774301 38 H 8.613613 4.033235 2.566674 3.473943 3.486925 39 H 10.381234 4.310299 4.507692 4.621307 3.490974 40 H 13.895270 4.521076 6.125992 4.662533 6.452689 41 H 12.859440 5.808496 6.569964 6.159496 5.525956 42 H 11.905600 4.726903 3.641059 2.544244 6.711935 43 H 6.626656 5.172335 4.590756 5.262999 5.934245 44 H 11.147384 6.857702 4.779904 5.184215 7.047458 45 H 4.583086 6.842660 5.943475 7.047647 6.647602 46 H 4.597651 5.563022 4.412825 5.915762 3.817505 47 H 2.673696 8.957246 7.720601 9.090477 8.141760 48 H 2.673387 8.041585 6.636916 8.267039 6.066415 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983399 4.821881 0.000000 39 H 3.133828 4.672217 2.394668 0.000000 40 H 4.961214 6.180787 6.006825 4.954205 0.000000 41 H 4.505166 6.274356 4.731615 2.501102 4.303187 42 H 6.195814 7.016094 4.496716 5.224901 4.234260 43 H 6.849196 5.674904 6.556684 8.261237 9.376027 44 H 7.091668 8.242647 3.647985 4.460062 6.724191 45 H 7.970134 6.712348 7.409581 9.223232 11.207129 46 H 5.513685 4.974457 4.242834 5.854031 9.416249 47 H 9.700412 8.515555 8.757526 10.637822 13.290350 48 H 7.821887 7.237680 6.324708 7.910417 11.839932 41 42 43 44 45 41 H 0.000000 42 H 5.989811 0.000000 43 H 10.432960 7.587121 0.000000 44 H 5.409299 4.166864 9.274839 0.000000 45 H 11.589698 9.337786 2.281262 10.236713 0.000000 46 H 8.334650 7.935616 4.777571 7.400928 4.298872 47 H 13.105057 11.246510 4.716191 11.429249 2.459457 48 H 10.351878 10.136230 6.332076 8.995814 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772542678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1229954196 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3344 2804. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001306 -0.000001667 -0.000001216 2 9 0.000000887 -0.000001229 0.000001129 3 9 -0.000000627 0.000000900 0.000002681 4 8 -0.000000458 0.000000761 0.000000698 5 7 0.000000337 -0.000000391 0.000002415 6 7 0.000000019 -0.000000202 -0.000001403 7 7 -0.000000258 0.000000291 0.000002735 8 7 0.000000241 -0.000000571 0.000004243 9 7 -0.000000835 0.000001209 -0.000003379 10 6 -0.000000148 0.000000166 0.000000453 11 6 0.000000219 -0.000000429 -0.000000684 12 6 0.000000508 -0.000000830 0.000001265 13 6 -0.000000214 0.000000187 0.000001278 14 6 -0.000000405 0.000000702 -0.000001203 15 6 0.000000489 -0.000000606 -0.000001344 16 6 0.000000261 -0.000000292 0.000001104 17 6 -0.000000783 0.000001120 0.000001485 18 6 0.000000719 -0.000000616 -0.000001817 19 6 0.000000018 -0.000000184 0.000001795 20 6 -0.000000931 0.000001368 0.000001989 21 6 0.000000436 -0.000000984 0.000003167 22 6 0.000001051 -0.000001604 -0.000001967 23 6 -0.000000600 0.000000599 0.000002325 24 6 0.000000171 -0.000000276 -0.000002213 25 6 0.000000019 0.000000216 0.000003397 26 6 0.000000470 -0.000000763 -0.000002780 27 6 -0.000000371 0.000000488 -0.000001785 28 6 0.000000373 -0.000000321 -0.000003168 29 6 -0.000000690 0.000000988 -0.000002279 30 6 -0.000000324 0.000000474 -0.000002739 31 6 -0.000000476 0.000000913 -0.000003191 32 1 0.000000516 -0.000000730 -0.000000567 33 1 0.000000577 -0.000000845 0.000000865 34 1 0.000000991 -0.000001299 0.000001121 35 1 -0.000000752 0.000001054 -0.000001314 36 1 -0.000000576 0.000000839 -0.000000883 37 1 -0.000000210 0.000000346 -0.000002088 38 1 -0.000000616 0.000000789 0.000001285 39 1 -0.000001219 0.000001609 0.000001317 40 1 0.000000465 -0.000000681 0.000001989 41 1 -0.000001458 0.000002008 0.000002274 42 1 0.000001078 -0.000001547 0.000003064 43 1 0.000001501 -0.000002137 -0.000002204 44 1 -0.000000622 0.000000772 0.000004225 45 1 0.000001103 -0.000001413 -0.000003073 46 1 -0.000000656 0.000000929 -0.000001454 47 1 0.000000598 -0.000000738 -0.000003571 48 1 -0.000001126 0.000001626 -0.000001978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004243 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000046 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= -1.36D-12 DEPred=-1.98D-11 R= 6.89D-02 Trust test= 6.89D-02 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-4.05690608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190241D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 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-3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00001 -0.00001 0.02243 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.496700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761840 -1.632868 2.627166 2 9 0 -3.562652 -1.018332 1.751356 3 9 0 -6.953599 -0.906275 -1.480930 4 8 0 -0.769905 0.275750 -1.203463 5 7 0 -2.138973 1.986192 0.764114 6 7 0 1.556373 -1.068358 0.257616 7 7 0 -1.855410 2.696738 -0.349204 8 7 0 -3.726612 3.486129 0.631582 9 7 0 8.613749 0.927672 -1.745996 10 6 0 -1.497857 -0.216091 -0.101686 11 6 0 -0.873052 -1.582459 0.305145 12 6 0 -1.381990 0.793751 1.068207 13 6 0 -2.971749 -0.418640 -0.466331 14 6 0 -0.802257 -2.536156 -0.888785 15 6 0 0.489355 -1.405850 0.914315 16 6 0 -3.934342 -0.803545 0.467685 17 6 0 -3.417770 -0.208088 -1.772177 18 6 0 2.655965 -0.964130 1.077936 19 6 0 -5.274484 -0.974075 0.158733 20 6 0 -4.752316 -0.368027 -2.134238 21 6 0 -3.261134 2.458859 1.325363 22 6 0 2.411912 -1.233540 2.402327 23 6 0 -5.660327 -0.748630 -1.156100 24 6 0 3.943112 -0.572112 0.491565 25 6 0 -2.836306 3.584670 -0.383267 26 6 0 5.139618 -0.644987 1.221768 27 6 0 3.983000 -0.109361 -0.832979 28 6 0 6.342539 -0.258797 0.652488 29 6 0 5.180536 0.277988 -1.414111 30 6 0 6.367955 0.206228 -0.671351 31 6 0 7.605695 0.603673 -1.263642 32 1 0 -1.531010 -2.008837 1.069241 33 1 0 -0.331503 1.063800 1.198773 34 1 0 -1.765615 0.383485 2.000935 35 1 0 -0.133801 -2.135154 -1.652090 36 1 0 -1.794007 -2.674790 -1.327288 37 1 0 -0.424428 -3.511174 -0.570310 38 1 0 -0.985485 1.225392 -1.277917 39 1 0 -2.686362 0.083362 -2.517765 40 1 0 -5.988712 -1.269700 0.918490 41 1 0 -5.088750 -0.202627 -3.151994 42 1 0 -3.687252 2.035970 2.224056 43 1 0 3.095209 -1.209175 3.239887 44 1 0 -2.900767 4.328115 -1.165674 45 1 0 5.137240 -1.017326 2.241178 46 1 0 3.057559 -0.056075 -1.396297 47 1 0 7.264160 -0.319505 1.222268 48 1 0 5.204207 0.637729 -2.437822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454877 0.000000 3 F 8.771111 4.686017 0.000000 4 O 4.545633 4.266736 6.301765 0.000000 5 N 4.998327 3.468238 6.048737 2.944710 0.000000 6 N 2.562172 5.332746 8.687258 3.058259 4.821037 7 N 5.869776 4.596604 6.344607 2.787339 1.350837 8 N 7.094554 4.644454 5.845457 4.734558 2.188144 9 N 9.345233 12.817298 15.677243 9.421906 11.092436 10 C 3.815773 2.888033 5.669549 1.409160 2.451672 11 C 2.840281 3.105433 6.373409 2.395720 3.814247 12 C 3.593722 2.916440 6.358539 2.409036 1.444788 13 C 4.998376 2.372116 4.137913 2.423563 2.826789 14 C 3.952751 4.110221 6.391100 2.829644 4.997051 15 C 1.749184 4.155667 7.834816 2.983034 4.293788 16 C 5.235004 1.353551 3.594936 3.737816 3.330744 17 C 6.233246 3.618393 3.615851 2.751131 3.589284 18 C 2.536737 6.255208 9.944590 4.298682 5.638645 19 C 6.554722 2.338541 2.347876 4.869175 4.354434 20 C 7.394370 4.115342 2.358425 4.140095 4.557671 21 C 5.883982 3.516140 5.730071 4.167391 1.340768 22 C 1.712529 6.013776 10.143944 5.040202 5.810420 23 C 7.505945 3.595314 1.342728 4.996781 4.854525 24 C 3.975738 7.623823 11.078841 5.079815 6.603860 25 C 7.016556 5.125605 6.190764 3.986437 2.087555 26 C 4.702765 8.726360 12.394303 6.453834 7.753092 27 C 4.966845 8.027570 10.984722 4.782853 6.664878 28 C 6.077140 9.994859 13.481765 7.370017 8.774308 29 C 6.285552 9.388502 12.191972 5.954169 7.825461 30 C 6.759513 10.294951 13.392419 7.158004 8.808897 31 C 8.184061 11.681313 14.638996 8.382233 10.048965 32 H 2.797435 2.360922 6.092905 3.311163 4.052528 33 H 3.241562 3.883419 7.410409 2.565921 2.075255 34 H 3.293308 2.292754 6.379816 3.357263 2.058590 35 H 4.400738 4.958604 6.931744 2.533446 5.181144 36 H 4.822412 3.917908 5.456431 3.125669 5.120325 37 H 3.893471 4.631721 7.088356 3.855000 5.911124 38 H 5.145140 4.566463 6.340632 0.976646 2.465612 39 H 6.426964 4.495221 4.501525 2.331783 3.832901 40 H 6.972906 2.577328 2.611571 5.841836 5.044320 41 H 8.347076 5.199730 2.601007 4.762146 5.369173 42 H 5.780769 3.093175 5.749153 4.832926 2.128632 43 H 2.449399 6.824900 11.106593 6.073505 6.613357 44 H 7.958244 6.126309 6.627494 4.578610 3.128740 45 H 4.435313 8.713670 12.651277 6.959307 8.009127 46 H 4.893349 7.393298 10.047552 3.846658 5.986834 47 H 6.780769 10.862235 14.484345 8.413365 9.692526 48 H 7.109455 9.856448 12.292756 6.111031 8.123610 6 7 8 9 10 6 N 0.000000 7 N 5.117073 0.000000 8 N 6.985208 2.255322 0.000000 9 N 7.602970 10.709057 12.825096 0.000000 10 C 3.191203 2.945112 4.383089 10.308080 0.000000 11 C 2.483680 4.439001 5.825801 10.025334 1.556552 12 C 3.571902 2.419616 3.596776 10.385204 1.549792 13 C 4.631428 3.311422 4.125828 11.733451 1.531780 14 C 3.005296 5.365022 6.865223 10.069463 2.546779 15 C 1.297568 4.891383 6.464192 8.861623 2.529188 16 C 5.501110 4.152258 4.297827 12.858930 2.570165 17 C 5.440792 3.592191 4.418221 12.085035 2.544930 18 C 1.375824 5.982574 7.793672 6.859205 4.382386 19 C 6.832223 5.042116 4.744778 14.146648 3.860734 20 C 6.783140 4.579432 4.853489 13.434331 3.840033 21 C 6.065453 2.199277 1.324117 12.360850 3.507275 22 C 2.314955 6.420907 7.943067 7.768024 4.753060 23 C 7.360814 5.196060 4.986807 14.384270 4.326840 24 C 2.448983 6.709332 8.678341 5.391742 5.484783 25 C 6.430943 1.323533 1.353615 11.833022 4.039371 26 C 3.734766 7.909835 9.799208 4.832231 6.781708 27 C 2.828001 6.495788 8.631953 4.832481 5.530459 28 C 4.870185 8.771827 10.743031 3.509818 7.876701 29 C 4.212111 7.515911 9.685779 3.509870 6.824039 30 C 5.063484 8.598265 10.693721 2.592091 7.897713 31 C 6.457879 9.732914 11.845742 1.163535 9.213946 32 H 3.327938 4.925410 5.933538 10.929994 2.141520 33 H 2.999325 2.717537 4.209056 9.418478 2.165571 34 H 4.022763 3.298842 3.917530 11.048386 2.202772 35 H 2.764366 5.292318 7.051402 9.268730 2.819078 36 H 4.039504 5.460195 6.747523 11.021544 2.763151 37 H 3.252136 6.374540 7.830147 10.137763 3.497059 38 H 3.752358 1.945286 4.033720 9.615250 1.929745 39 H 5.199038 3.496122 4.751771 11.357860 2.709179 40 H 7.576649 5.867185 5.274213 15.005326 4.724260 41 H 7.518815 5.168795 5.456903 13.820741 4.711589 42 H 6.403073 3.227062 2.154179 12.973213 3.908236 43 H 3.358837 7.255781 8.682533 7.738180 5.766159 44 H 7.142393 2.102567 2.149672 12.020144 4.873401 45 H 4.093865 8.330757 10.071732 5.636194 7.082055 46 H 2.452285 5.728146 7.917354 5.653432 4.738506 47 H 5.836966 9.733129 11.645979 3.491050 8.862082 48 H 4.845907 7.644609 9.863780 3.491084 7.148720 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060888 0.000000 15 C 1.502808 2.892033 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395393 3.827781 4.486797 17 C 3.560863 3.635362 1.395886 3.611259 4.890551 18 C 3.665174 4.404011 5.861185 4.277682 2.217226 19 C 4.445691 4.370796 2.449857 4.851619 5.829165 20 C 4.740688 4.792127 2.440265 4.674922 6.151899 21 C 4.803752 2.523866 3.402046 5.991553 5.401028 22 C 3.912916 4.503718 6.154436 4.781121 2.437232 23 C 5.074299 5.062672 2.795197 5.183392 6.522051 24 C 4.924530 5.527640 6.982581 5.318023 3.578027 25 C 5.570233 3.465695 4.006462 6.469731 6.135880 26 C 6.153963 6.680188 8.288257 6.583072 4.722117 27 C 5.200634 5.763092 6.971272 5.365738 4.115760 28 C 7.344215 7.806986 9.382605 7.655717 5.970264 29 C 6.562243 7.035244 8.236707 6.632435 5.501278 30 C 7.522309 7.964477 9.362829 7.679837 6.298498 31 C 8.895472 9.287202 10.656601 8.982912 7.708695 32 H 1.094783 2.806547 2.638644 2.154765 2.114112 33 H 2.845089 1.092472 3.455590 4.187982 2.617995 34 H 2.745417 1.088793 2.861044 4.219342 3.076907 35 H 2.163962 4.187657 3.522271 1.090995 2.739825 36 H 2.169373 4.235437 2.686733 1.093193 3.442198 37 H 2.165092 4.704682 4.007920 1.093087 2.733404 38 H 3.225330 2.418228 2.703102 3.786059 3.728869 39 H 3.745914 3.881396 2.131158 3.614596 4.907352 40 H 5.161782 5.049964 3.426966 5.636442 6.479499 41 H 5.623864 5.704642 3.426534 5.379729 7.006986 42 H 4.969403 2.862399 3.711501 6.238374 5.568266 43 H 4.949662 5.364067 7.153250 5.830699 3.498206 44 H 6.419488 4.448443 4.798521 7.183219 6.978369 45 H 6.339654 6.867038 8.569991 6.883396 4.849160 46 H 4.546918 5.148357 6.111371 4.615902 3.708975 47 H 8.285553 8.718886 10.374731 8.627698 6.868258 48 H 7.027531 7.462880 8.476377 6.967832 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620449 6.751666 0.000000 19 C 1.385825 2.786133 7.983549 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439783 4.090464 6.840331 4.147245 4.709963 22 C 6.648510 7.243150 1.373373 8.011350 8.523832 23 C 2.370383 2.387635 8.613831 1.388700 1.387839 24 C 7.880890 7.709710 1.467739 9.232358 9.085536 25 C 4.602851 4.080709 7.279542 5.198138 4.728722 26 C 9.106621 9.076534 2.508201 10.473389 10.449395 27 C 8.053442 7.460780 2.478558 9.350521 8.835493 28 C 10.292968 10.057097 3.777477 11.649491 11.439999 29 C 9.369732 8.619475 3.758539 10.646546 9.979853 30 C 10.414143 9.856160 4.267155 11.731519 11.230772 31 C 11.753732 11.065005 5.695684 13.054174 12.426688 32 H 2.755106 3.856970 4.315350 3.989155 4.830253 33 H 4.123338 4.468700 3.612764 5.446804 5.718625 34 H 2.909171 4.161244 4.713636 4.189133 5.156046 35 H 4.550905 3.809521 4.075186 5.572594 4.968489 36 H 3.362219 2.986495 5.339823 4.149025 3.837176 37 H 4.552821 4.616812 4.323537 5.521903 5.572777 38 H 3.982395 2.866211 4.858416 5.029625 4.178671 39 H 3.355141 1.084345 6.524321 3.870426 2.149189 40 H 2.154289 3.869942 8.651546 1.083857 3.414797 41 H 3.846535 2.167049 8.857359 3.404489 1.084607 42 H 3.347946 4.591110 7.109894 3.980607 5.090019 43 H 7.567314 8.279001 2.219688 8.921914 9.548424 44 H 5.483619 4.605679 7.994931 5.958339 5.140049 45 H 9.245787 9.484201 2.740928 10.618024 10.833705 46 H 7.274602 6.488011 2.666022 8.525479 7.850861 47 H 11.234329 11.094266 4.655302 12.600681 12.476546 48 H 9.697027 8.688900 4.628180 10.915264 10.011796 21 22 23 24 25 21 C 0.000000 22 C 6.853986 0.000000 23 C 4.711876 8.835078 0.000000 24 C 7.860227 2.536350 9.745359 0.000000 25 C 2.089820 7.649737 5.229709 8.000292 0.000000 26 C 8.956407 3.029933 11.059106 1.403614 9.169596 27 C 7.983212 3.768196 9.669894 1.403619 7.768593 28 C 10.003447 4.411563 12.148240 2.425142 10.004810 29 C 9.139076 4.951282 10.892421 2.426003 8.733071 30 C 10.088636 5.212552 12.075857 2.799652 9.808939 31 C 11.323985 6.617405 13.335203 4.228207 10.894805 32 H 4.797837 4.233774 4.857111 5.688928 5.924601 33 H 3.247299 3.775268 6.101368 4.631273 3.889945 34 H 2.645780 4.497513 5.139780 5.981717 4.132600 35 H 6.304791 4.871536 5.719348 4.864112 6.452118 36 H 5.961827 5.803187 4.322943 6.375266 6.415482 37 H 6.876174 4.697767 5.948902 5.370389 7.496875 38 H 3.671115 5.579682 5.075998 5.536530 3.129238 39 H 4.554447 7.206521 3.375028 7.309969 4.103379 40 H 4.637605 8.530743 2.164087 9.965442 5.932718 41 H 5.520002 9.390058 2.146722 9.746106 5.204131 42 H 1.080769 6.922520 4.803382 8.247792 3.149717 43 H 7.584390 1.081201 9.807967 2.945855 8.443404 44 H 3.135163 8.478633 5.778288 8.578890 1.081215 45 H 9.135385 2.738636 11.322595 2.164556 9.573062 46 H 7.325177 4.028999 8.748650 2.148144 7.001350 47 H 10.886310 5.076643 13.148504 3.409853 10.947134 48 H 9.441403 5.892843 11.027371 3.411068 8.806560 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717231 2.451728 2.451552 1.428556 32 H 6.810333 6.134391 8.076453 7.512753 8.386287 33 H 5.731810 4.911136 6.825726 6.150385 7.008247 34 H 7.024750 6.428106 8.244574 7.740975 8.563148 35 H 6.187779 4.660776 7.125642 5.841410 6.979739 36 H 7.661132 6.340314 8.715499 7.574344 8.680331 37 H 6.510391 5.573756 7.606907 6.818019 7.743756 38 H 6.874855 5.163853 7.721995 6.239867 7.448470 39 H 8.704054 6.881572 9.575418 7.946321 9.241482 40 H 11.149977 10.190637 12.375478 11.514707 12.545644 41 H 11.133058 9.363930 12.047888 10.426383 11.729315 42 H 9.279318 8.531159 10.408289 9.744969 10.622548 43 H 2.927580 4.311149 4.259461 5.312244 5.292638 44 H 9.750868 8.196837 10.477795 9.042827 10.155960 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323119 3.301014 0.000000 34 H 9.926097 2.578042 1.778474 0.000000 35 H 8.218994 3.061664 4.289500 4.727680 0.000000 36 H 9.955238 2.501202 4.743095 4.520058 1.775665 37 H 9.049616 2.483881 4.905983 4.855765 1.774300 38 H 8.613658 4.033235 2.566670 3.473944 3.486924 39 H 10.381232 4.310308 4.507690 4.621310 3.490956 40 H 13.895292 4.521080 6.125993 4.662538 6.452664 41 H 12.859429 5.808505 6.569962 6.159499 5.525928 42 H 11.905719 4.726885 3.641067 2.544243 6.711914 43 H 6.626664 5.172336 4.590743 5.263001 5.934255 44 H 11.147503 6.857700 4.779904 5.184216 7.047450 45 H 4.583085 6.842667 5.943471 7.047652 6.647627 46 H 4.597652 5.563014 4.412964 5.915862 3.817431 47 H 2.673696 8.957247 7.720634 9.090510 8.141766 48 H 2.673388 8.041576 6.637051 8.267142 6.066349 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983412 4.821882 0.000000 39 H 3.133838 4.672217 2.394669 0.000000 40 H 4.961185 6.180776 6.006827 4.954205 0.000000 41 H 4.505161 6.274349 4.731616 2.501101 4.303187 42 H 6.195779 7.016074 4.496710 5.224876 4.234227 43 H 6.849200 5.674914 6.556656 8.261221 9.376043 44 H 7.091666 8.242643 3.647985 4.460051 6.724186 45 H 7.970152 6.712369 7.409560 9.223221 11.207141 46 H 5.513631 4.974354 4.242921 5.854038 9.416271 47 H 9.700412 8.515544 8.757527 10.637812 13.290364 48 H 7.821833 7.237578 6.324794 7.910423 11.839956 41 42 43 44 45 41 H 0.000000 42 H 5.989777 0.000000 43 H 10.432951 7.587137 0.000000 44 H 5.409285 4.166865 9.274820 0.000000 45 H 11.589689 9.337803 2.281253 10.236696 0.000000 46 H 8.334644 7.935747 4.777579 7.401079 4.298872 47 H 13.105045 11.246567 4.716191 11.429278 2.459456 48 H 10.351869 10.136382 6.332086 8.995995 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0628039 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1765292947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1222703680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2823 2643. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2765 1940. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001203 -0.000001804 -0.000001605 2 9 0.000000796 -0.000001172 0.000000901 3 9 -0.000000713 0.000000867 0.000002696 4 8 -0.000000659 0.000000783 0.000000446 5 7 0.000000434 -0.000000710 0.000002176 6 7 0.000000257 -0.000000125 -0.000001384 7 7 -0.000000145 0.000000096 0.000002620 8 7 0.000000288 -0.000000325 0.000003829 9 7 -0.000000795 0.000001246 -0.000003407 10 6 0.000000097 -0.000000098 0.000000719 11 6 0.000000128 0.000000008 -0.000000494 12 6 0.000000482 -0.000000637 0.000001129 13 6 -0.000000182 0.000000342 0.000001013 14 6 -0.000000346 0.000000407 -0.000001332 15 6 0.000000412 -0.000000621 -0.000000912 16 6 0.000000213 -0.000000455 0.000001636 17 6 -0.000000880 0.000001108 0.000001467 18 6 0.000000333 -0.000000780 -0.000001872 19 6 0.000000169 -0.000000165 0.000001914 20 6 -0.000001046 0.000001299 0.000002040 21 6 0.000000760 -0.000000836 0.000003193 22 6 0.000001265 -0.000001523 -0.000001875 23 6 -0.000000447 0.000000780 0.000002011 24 6 0.000000311 -0.000000322 -0.000002173 25 6 -0.000000432 0.000000165 0.000004068 26 6 0.000000706 -0.000000761 -0.000002831 27 6 -0.000000382 0.000000668 -0.000002026 28 6 0.000000266 -0.000000434 -0.000003040 29 6 -0.000000632 0.000000954 -0.000002153 30 6 -0.000000303 0.000000510 -0.000002883 31 6 -0.000000692 0.000000891 -0.000003084 32 1 0.000000539 -0.000000737 -0.000000585 33 1 0.000000539 -0.000000765 0.000000899 34 1 0.000000886 -0.000001403 0.000001095 35 1 -0.000000727 0.000001085 -0.000001313 36 1 -0.000000593 0.000000837 -0.000000901 37 1 -0.000000228 0.000000364 -0.000002073 38 1 -0.000000587 0.000000843 0.000001301 39 1 -0.000001112 0.000001613 0.000001364 40 1 0.000000440 -0.000000684 0.000002006 41 1 -0.000001464 0.000001994 0.000002284 42 1 0.000000970 -0.000001496 0.000003145 43 1 0.000001576 -0.000002082 -0.000002222 44 1 -0.000000542 0.000000658 0.000004244 45 1 0.000001036 -0.000001452 -0.000003013 46 1 -0.000000626 0.000000947 -0.000001425 47 1 0.000000572 -0.000000740 -0.000003596 48 1 -0.000001145 0.000001666 -0.000001998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004244 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000053 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= 3.77D-11 DEPred=-2.50D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-5.55414322D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190246D-03 Quartic linear search produced a step of -0.81730. Iteration 1 RMS(Cart)= 0.00004704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 -0.00000 0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 -0.00000 0.00000 3.23621 R3 2.55784 -0.00000 -0.00000 0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 -0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 -0.00000 0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 -0.00000 0.00000 -0.00000 2.73025 R9 2.53368 0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 -0.00000 0.00000 2.45205 R11 2.59993 -0.00000 -0.00000 0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 -0.00000 0.00000 2.50222 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 -0.00000 0.00000 2.63691 R25 2.63784 0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65245 0.00000 -0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 -0.00000 0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69958 -0.00000 -0.00000 0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 -0.00000 0.00000 1.56207 A2 1.85976 0.00000 -0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 -0.00000 0.00000 2.26708 A6 1.95537 -0.00000 -0.00000 0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 -0.00000 0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 -0.00000 0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 -0.00000 0.00000 -0.00000 1.93595 A12 1.92269 0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 -0.00000 0.00000 1.90962 A14 1.91537 -0.00000 -0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 -0.00000 0.00000 1.94624 A17 1.85778 0.00000 -0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 -0.00000 0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 -0.00000 0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 -0.00000 0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 0.00000 -0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 -0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 -0.00000 0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 -0.00000 0.00000 2.03462 A30 1.92332 -0.00000 -0.00000 0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 -0.00000 0.00000 1.92853 A32 1.92272 -0.00000 -0.00000 0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 -0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 -0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 -0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 -0.00000 0.00000 1.98367 A37 2.12105 -0.00000 -0.00000 0.00000 -0.00000 2.12105 A38 2.17841 0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 -0.00000 0.00000 2.04592 A41 2.15533 -0.00000 -0.00000 0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 -0.00000 0.00000 2.13214 A43 2.05811 -0.00000 -0.00000 0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 -0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 -0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 -0.00000 0.00000 2.07478 A47 2.20618 -0.00000 -0.00000 0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 -0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 0.00000 2.11126 A50 2.12337 -0.00000 -0.00000 0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 -0.00000 0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 -0.00000 0.00000 2.12226 A53 2.09466 0.00000 0.00000 -0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 -0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 -0.00000 0.00000 2.14139 A56 2.21511 -0.00000 -0.00000 0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 -0.00000 0.00000 -0.00000 1.92151 A58 2.10887 0.00000 0.00000 -0.00000 0.00000 2.10887 A59 2.25274 -0.00000 -0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 -0.00000 0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 -0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 -0.00000 0.00000 2.12945 A63 2.12452 -0.00000 -0.00000 0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07580 0.00000 0.00000 -0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 -0.00000 0.00000 2.00349 A67 2.12246 -0.00000 -0.00000 0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 0.00000 2.15721 A69 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 -0.00000 0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 -0.00000 0.00000 2.07533 A72 2.10859 -0.00000 -0.00000 0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 0.00000 0.00000 -0.00000 0.00000 2.10084 A75 2.08933 -0.00000 -0.00000 0.00000 -0.00000 2.08933 A76 2.10125 0.00000 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3.13430 0.00000 -0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 -0.00000 0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.072047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632921 2.627159 2 9 0 -3.562641 -1.018309 1.751370 3 9 0 -6.953617 -0.906255 -1.480886 4 8 0 -0.769909 0.275709 -1.203492 5 7 0 -2.138938 1.986191 0.764077 6 7 0 1.556364 -1.068367 0.257616 7 7 0 -1.855381 2.696716 -0.349255 8 7 0 -3.726548 3.486159 0.631555 9 7 0 8.613722 0.927762 -1.745959 10 6 0 -1.497854 -0.216111 -0.101702 11 6 0 -0.873060 -1.582479 0.305142 12 6 0 -1.381967 0.793744 1.068178 13 6 0 -2.971753 -0.418650 -0.466331 14 6 0 -0.802271 -2.536189 -0.888778 15 6 0 0.489348 -1.405875 0.914312 16 6 0 -3.934341 -0.803533 0.467699 17 6 0 -3.417783 -0.208110 -1.772174 18 6 0 2.655956 -0.964149 1.077937 19 6 0 -5.274487 -0.974052 0.158762 20 6 0 -4.752334 -0.368039 -2.134222 21 6 0 -3.261078 2.458889 1.325342 22 6 0 2.411908 -1.233582 2.402323 23 6 0 -5.660340 -0.748619 -1.156070 24 6 0 3.943100 -0.572112 0.491571 25 6 0 -2.836259 3.584668 -0.383312 26 6 0 5.139613 -0.645030 1.221759 27 6 0 3.982978 -0.109295 -0.832950 28 6 0 6.342530 -0.258818 0.652487 29 6 0 5.180510 0.278077 -1.414074 30 6 0 6.367936 0.206273 -0.671329 31 6 0 7.605671 0.603743 -1.263611 32 1 0 -1.531021 -2.008845 1.069242 33 1 0 -0.331476 1.063782 1.198734 34 1 0 -1.765592 0.383493 2.000913 35 1 0 -0.133805 -2.135203 -1.652082 36 1 0 -1.794020 -2.674814 -1.327285 37 1 0 -0.424457 -3.511209 -0.570291 38 1 0 -0.985480 1.225353 -1.277955 39 1 0 -2.686378 0.083324 -2.517773 40 1 0 -5.988712 -1.269660 0.918529 41 1 0 -5.088775 -0.202649 -3.151977 42 1 0 -3.687188 2.036021 2.224048 43 1 0 3.095206 -1.209224 3.239882 44 1 0 -2.900719 4.328104 -1.165728 45 1 0 5.137241 -1.017424 2.241149 46 1 0 3.057532 -0.055977 -1.396257 47 1 0 7.264156 -0.319559 1.222255 48 1 0 5.204174 0.637868 -2.437768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454870 0.000000 3 F 8.771106 4.686017 0.000000 4 O 4.545658 4.266737 6.301764 0.000000 5 N 4.998354 3.468241 6.048739 2.944710 0.000000 6 N 2.562172 5.332730 8.687258 3.058255 4.821004 7 N 5.869806 4.596605 6.344605 2.787337 1.350837 8 N 7.094577 4.644468 5.845484 4.734565 2.188144 9 N 9.345231 12.817266 15.677243 9.421889 11.092351 10 C 3.815788 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105432 6.373410 2.395722 3.814246 12 C 3.593747 2.916441 6.358538 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952738 4.110229 6.391114 2.829641 4.997052 15 C 1.749184 4.155657 7.834815 2.983044 4.293782 16 C 5.235001 1.353551 3.594936 3.737817 3.330746 17 C 6.233253 3.618393 3.615851 2.751130 3.589286 18 C 2.536736 6.255190 9.944588 4.298688 5.638619 19 C 6.554716 2.338541 2.347876 4.869175 4.354436 20 C 7.394373 4.115342 2.358425 4.140094 4.557672 21 C 5.884002 3.516155 5.730092 4.167397 1.340768 22 C 1.712529 6.013761 10.143940 5.040221 5.810421 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623801 11.078840 5.079813 6.603814 25 C 7.016585 5.125612 6.190776 3.986440 2.087555 26 C 4.702765 8.726342 12.394303 6.453840 7.753070 27 C 4.966844 8.027539 10.984720 4.782830 6.664789 28 C 6.077139 9.994838 13.481765 7.370018 8.774270 29 C 6.285551 9.388469 12.191971 5.954145 7.825364 30 C 6.759511 10.294922 13.392418 7.157992 8.808825 31 C 8.184059 11.681283 14.638995 8.382218 10.048885 32 H 2.797431 2.360919 6.092898 3.311163 4.052530 33 H 3.241595 3.883418 7.410409 2.565925 2.075255 34 H 3.293327 2.292751 6.379811 3.357263 2.058590 35 H 4.400723 4.958614 6.931772 2.533448 5.181146 36 H 4.822403 3.917926 5.456449 3.125654 5.120326 37 H 3.893449 4.631723 7.088363 3.855000 5.911124 38 H 5.145168 4.566463 6.340631 0.976647 2.465611 39 H 6.426975 4.495221 4.501525 2.331780 3.832902 40 H 6.972897 2.577328 2.611570 5.841835 5.044321 41 H 8.347080 5.199730 2.601008 4.762145 5.369175 42 H 5.780784 3.093197 5.749181 4.832934 2.128633 43 H 2.449400 6.824884 11.106588 6.073527 6.613362 44 H 7.958274 6.126314 6.627505 4.578611 3.128740 45 H 4.435313 8.713658 12.651275 6.959323 8.009134 46 H 4.893347 7.393262 10.047549 3.846619 5.986718 47 H 6.780769 10.862217 14.484346 8.413371 9.692502 48 H 7.109453 9.856411 12.292755 6.110995 8.123489 6 7 8 9 10 6 N 0.000000 7 N 5.117045 0.000000 8 N 6.985177 2.255322 0.000000 9 N 7.602970 10.708973 12.824985 0.000000 10 C 3.191191 2.945110 4.383098 10.308055 0.000000 11 C 2.483680 4.438998 5.825808 10.025336 1.556551 12 C 3.571870 2.419616 3.596777 10.385139 1.549792 13 C 4.631422 3.311420 4.125846 11.733435 1.531781 14 C 3.005308 5.365019 6.865238 10.069491 2.546780 15 C 1.297568 4.891381 6.464188 8.861623 2.529189 16 C 5.501101 4.152257 4.297847 12.858909 2.570165 17 C 5.440793 3.592188 4.418243 12.085032 2.544930 18 C 1.375824 5.982556 7.793643 6.859204 4.382380 19 C 6.832217 5.042114 4.744801 14.146633 3.860735 20 C 6.783142 4.579429 4.853515 13.434333 3.840033 21 C 6.065420 2.199277 1.324117 12.360749 3.507284 22 C 2.314956 6.420918 7.943062 7.768021 4.753066 23 C 7.360813 5.196057 4.986833 14.384265 4.326840 24 C 2.448983 6.709293 8.678287 5.391741 5.484770 25 C 6.430914 1.323533 1.353615 11.832921 4.039375 26 C 3.734764 7.909822 9.799178 4.832231 6.781703 27 C 2.828005 6.495698 8.631852 4.832480 5.530430 28 C 4.870183 8.771796 10.742981 3.509818 7.876690 29 C 4.212113 7.515812 9.685664 3.509869 6.824009 30 C 5.063484 8.598196 10.693632 2.592090 7.897692 31 C 6.457880 9.732836 11.845640 1.163535 9.213923 32 H 3.327939 4.925409 5.933547 10.929997 2.141519 33 H 2.999284 2.717541 4.209052 9.418402 2.165571 34 H 4.022732 3.298841 3.917529 11.048323 2.202771 35 H 2.764373 5.292318 7.051420 9.268754 2.819082 36 H 4.039511 5.460188 6.747541 11.021567 2.763148 37 H 3.252162 6.374538 7.830159 10.137817 3.497059 38 H 3.752346 1.945282 4.033724 9.615210 1.929745 39 H 5.199042 3.496119 4.751790 11.357862 2.709178 40 H 7.576641 5.867184 5.274235 15.005307 4.724261 41 H 7.518821 5.168792 5.456929 13.820751 4.711589 42 H 6.403040 3.227062 2.154179 12.973110 3.908247 43 H 3.358837 7.255797 8.682531 7.738174 5.766166 44 H 7.142366 2.102567 2.149672 12.020040 4.873404 45 H 4.093859 8.330774 10.071734 5.636195 7.082058 46 H 2.452292 5.728023 7.917228 5.653431 4.738466 47 H 5.836963 9.733115 11.645944 3.491050 8.862076 48 H 4.845911 7.644479 9.863635 3.491083 7.148683 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060896 0.000000 15 C 1.502808 2.892026 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827792 4.486792 17 C 3.560864 3.635362 1.395886 3.611267 4.890554 18 C 3.665174 4.403987 5.861181 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851632 5.829161 20 C 4.740689 4.792127 2.440265 4.674934 6.151901 21 C 4.803758 2.523866 3.402063 5.991566 5.401022 22 C 3.912916 4.503719 6.154437 4.781117 2.437232 23 C 5.074300 5.062672 2.795197 5.183405 6.522050 24 C 4.924530 5.527601 6.982572 5.318036 3.578027 25 C 5.570236 3.465696 4.006471 6.469737 6.135879 26 C 6.153960 6.680169 8.288253 6.583071 4.722115 27 C 5.200637 5.763020 6.971254 5.365775 4.115762 28 C 7.344213 7.806954 9.382599 7.655723 5.970263 29 C 6.562247 7.035168 8.236688 6.632473 5.501280 30 C 7.522310 7.964420 9.362816 7.679860 6.298498 31 C 8.895473 9.287141 10.656587 8.982938 7.708695 32 H 1.094783 2.806550 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187976 2.617986 34 H 2.745414 1.088793 2.861040 4.219342 3.076896 35 H 2.163962 4.187655 3.522287 1.090995 2.739821 36 H 2.169374 4.235437 2.686740 1.093193 3.442199 37 H 2.165093 4.704681 4.007922 1.093087 2.733408 38 H 3.225330 2.418228 2.703102 3.786057 3.728875 39 H 3.745914 3.881395 2.131157 3.614600 4.907357 40 H 5.161782 5.049963 3.426966 5.636455 6.479493 41 H 5.623865 5.704641 3.426534 5.379740 7.006990 42 H 4.969413 2.862400 3.711522 6.238393 5.568259 43 H 4.949662 5.364071 7.153252 5.830695 3.498206 44 H 6.419490 4.448443 4.798528 7.183224 6.978369 45 H 6.339648 6.867042 8.569992 6.883378 4.849155 46 H 4.546924 5.148263 6.111347 4.615958 3.708979 47 H 8.285551 8.718866 10.374728 8.627697 6.868256 48 H 7.027536 7.462788 8.476353 6.967882 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620438 6.751669 0.000000 19 C 1.385825 2.786133 7.983540 0.000000 20 C 2.762021 1.392007 8.096671 2.428512 0.000000 21 C 3.439801 4.090482 6.840299 4.147266 4.709984 22 C 6.648503 7.243157 1.373373 8.011342 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880876 7.709711 1.467739 9.232347 9.085539 25 C 4.602859 4.080720 7.279520 5.198147 4.728734 26 C 9.106611 9.076539 2.508201 10.473380 10.449399 27 C 8.053421 7.460775 2.478558 9.350506 8.835493 28 C 10.292956 10.057100 3.777476 11.649481 11.440004 29 C 9.369710 8.619470 3.758539 10.646531 9.979854 30 C 10.414125 9.856158 4.267155 11.731506 11.230774 31 C 11.753712 11.065003 5.695684 13.054159 12.426690 32 H 2.755100 3.856963 4.315350 3.989149 4.830246 33 H 4.123337 4.468702 3.612734 5.446803 5.718627 34 H 2.909166 4.161240 4.713609 4.189128 5.156042 35 H 4.550922 3.809543 4.075186 5.572616 4.968514 36 H 3.362237 2.986497 5.339827 4.149046 3.837184 37 H 4.552825 4.616815 4.323553 5.521908 5.572783 38 H 3.982395 2.866211 4.858415 5.029625 4.178670 39 H 3.355141 1.084345 6.524328 3.870426 2.149189 40 H 2.154289 3.869942 8.651534 1.083857 3.414797 41 H 3.846536 2.167049 8.857365 3.404489 1.084607 42 H 3.347971 4.591132 7.109858 3.980636 5.090045 43 H 7.567306 8.279008 2.219687 8.921904 9.548428 44 H 5.483626 4.605689 7.994912 5.958348 5.140060 45 H 9.245782 9.484208 2.740926 10.618018 10.833710 46 H 7.274576 6.488001 2.666022 8.525461 7.850858 47 H 11.234319 11.094271 4.655302 12.600673 12.476551 48 H 9.697001 8.688891 4.628180 10.915246 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853977 0.000000 23 C 4.711898 8.835075 0.000000 24 C 7.860173 2.536349 9.745355 0.000000 25 C 2.089820 7.649742 5.229720 8.000247 0.000000 26 C 8.956375 3.029934 11.059104 1.403614 9.169576 27 C 7.983116 3.768193 9.669888 1.403619 7.768496 28 C 10.003397 4.411563 12.148238 2.425141 10.004770 29 C 9.138969 4.951279 10.892416 2.426003 8.732961 30 C 10.088552 5.212550 12.075853 2.799651 9.808858 31 C 11.323890 6.617403 13.335198 4.228206 10.894712 32 H 4.797847 4.233772 4.857104 5.688929 5.924605 33 H 3.247294 3.775270 6.101368 4.631224 3.889945 34 H 2.645779 4.497507 5.139775 5.981677 4.132600 35 H 6.304806 4.871528 5.719374 4.864120 6.452129 36 H 5.961845 5.803185 4.322959 6.375276 6.415487 37 H 6.876184 4.697764 5.948908 5.370419 7.496880 38 H 3.671119 5.579700 5.075997 5.536516 3.129240 39 H 4.554462 7.206532 3.375028 7.309975 4.103389 40 H 4.637625 8.530730 2.164087 9.965428 5.932727 41 H 5.520022 9.390065 2.146722 9.746113 5.204143 42 H 1.080769 6.922504 4.803411 8.247735 3.149717 43 H 7.584383 1.081201 9.807964 2.945853 8.443413 44 H 3.135163 8.478641 5.778298 8.578847 1.081215 45 H 9.135383 2.738639 11.322594 2.164555 9.573074 46 H 7.325058 4.028995 8.748642 2.148144 7.001223 47 H 10.886274 5.076644 13.148503 3.409853 10.947111 48 H 9.441271 5.892840 11.027364 3.411068 8.806417 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810331 6.134396 8.076453 7.512757 8.386289 33 H 5.731787 4.911045 6.825688 6.150292 7.008179 34 H 7.024727 6.428038 8.244541 7.740903 8.563092 35 H 6.187771 4.660813 7.125642 5.841448 6.979758 36 H 7.661130 6.340344 8.715502 7.574376 8.680349 37 H 6.510399 5.573822 7.606928 6.818087 7.743803 38 H 6.874857 5.163805 7.721988 6.239815 7.448439 39 H 8.704064 6.881572 9.575426 7.946321 9.241486 40 H 11.149965 10.190619 12.375464 11.514689 12.545627 41 H 11.133067 9.363936 12.047898 10.426391 11.729325 42 H 9.279280 8.531065 10.408234 9.744864 10.622462 43 H 2.927582 4.311142 4.259460 5.312237 5.292633 44 H 9.750851 8.196739 10.477758 9.042714 10.155879 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323046 3.301017 0.000000 34 H 9.926037 2.578045 1.778475 0.000000 35 H 8.219016 3.061664 4.289491 4.727677 0.000000 36 H 9.955259 2.501205 4.743090 4.520061 1.775665 37 H 9.049668 2.483878 4.905979 4.855763 1.774301 38 H 8.613622 4.033235 2.566674 3.473943 3.486926 39 H 10.381235 4.310301 4.507692 4.621306 3.490975 40 H 13.895274 4.521075 6.125992 4.662533 6.452685 41 H 12.859439 5.808498 6.569964 6.159496 5.525955 42 H 11.905623 4.726899 3.641061 2.544243 6.711932 43 H 6.626658 5.172335 4.590751 5.262998 5.934245 44 H 11.147407 6.857703 4.779904 5.184215 7.047460 45 H 4.583086 6.842661 5.943477 7.047651 6.647602 46 H 4.597652 5.563021 4.412847 5.915777 3.817493 47 H 2.673696 8.957246 7.720610 9.090486 8.141757 48 H 2.673387 8.041583 6.636940 8.267057 6.066403 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983400 4.821882 0.000000 39 H 3.133830 4.672219 2.394668 0.000000 40 H 4.961208 6.180781 6.006826 4.954205 0.000000 41 H 4.505165 6.274355 4.731615 2.501101 4.303187 42 H 6.195807 7.016089 4.496714 5.224894 4.234255 43 H 6.849197 5.674908 6.556678 8.261234 9.376028 44 H 7.091667 8.242648 3.647986 4.460059 6.724194 45 H 7.970135 6.712351 7.409579 9.223232 11.207131 46 H 5.513675 4.974444 4.242846 5.854033 9.416251 47 H 9.700409 8.515552 8.757528 10.637822 13.290352 48 H 7.821876 7.237665 6.324722 7.910419 11.839936 41 42 43 44 45 41 H 0.000000 42 H 5.989803 0.000000 43 H 10.432958 7.587122 0.000000 44 H 5.409297 4.166864 9.274833 0.000000 45 H 11.589697 9.337793 2.281263 10.236713 0.000000 46 H 8.334649 7.935636 4.777572 7.400950 4.298872 47 H 13.105056 11.246524 4.716192 11.429258 2.459457 48 H 10.351877 10.136256 6.332078 8.995845 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1771227456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228638823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-108094.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3020 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1538 434. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001292 -0.000001654 -0.000001346 2 9 0.000000838 -0.000001202 0.000001058 3 9 -0.000000717 0.000000878 0.000002662 4 8 -0.000000530 0.000000791 0.000000633 5 7 0.000000245 -0.000000416 0.000002558 6 7 0.000000056 -0.000000229 -0.000001454 7 7 -0.000000105 0.000000130 0.000002682 8 7 0.000000232 -0.000000606 0.000004199 9 7 -0.000000816 0.000001225 -0.000003390 10 6 -0.000000151 0.000000029 0.000000583 11 6 0.000000113 -0.000000279 -0.000000629 12 6 0.000000442 -0.000000762 0.000001186 13 6 -0.000000287 0.000000222 0.000001162 14 6 -0.000000399 0.000000622 -0.000001260 15 6 0.000000521 -0.000000587 -0.000001194 16 6 0.000000287 -0.000000323 0.000001109 17 6 -0.000000708 0.000001111 0.000001646 18 6 0.000000463 -0.000000653 -0.000001815 19 6 0.000000155 -0.000000181 0.000001914 20 6 -0.000000958 0.000001355 0.000001955 21 6 0.000000642 -0.000000985 0.000003045 22 6 0.000001119 -0.000001660 -0.000001849 23 6 -0.000000547 0.000000657 0.000002260 24 6 0.000000267 -0.000000309 -0.000002198 25 6 -0.000000199 0.000000320 0.000003598 26 6 0.000000690 -0.000000711 -0.000002729 27 6 -0.000000350 0.000000562 -0.000002044 28 6 0.000000350 -0.000000304 -0.000003315 29 6 -0.000000464 0.000000965 -0.000002135 30 6 -0.000000258 0.000000505 -0.000002825 31 6 -0.000000799 0.000000825 -0.000003039 32 1 0.000000577 -0.000000756 -0.000000583 33 1 0.000000558 -0.000000800 0.000000850 34 1 0.000000989 -0.000001320 0.000001113 35 1 -0.000000749 0.000001069 -0.000001323 36 1 -0.000000567 0.000000829 -0.000000878 37 1 -0.000000206 0.000000358 -0.000002085 38 1 -0.000000586 0.000000806 0.000001261 39 1 -0.000001199 0.000001607 0.000001325 40 1 0.000000450 -0.000000686 0.000001987 41 1 -0.000001478 0.000002007 0.000002255 42 1 0.000001070 -0.000001478 0.000003025 43 1 0.000001546 -0.000002116 -0.000002207 44 1 -0.000000587 0.000000736 0.000004222 45 1 0.000001050 -0.000001408 -0.000003023 46 1 -0.000000671 0.000000926 -0.000001433 47 1 0.000000543 -0.000000728 -0.000003570 48 1 -0.000001164 0.000001615 -0.000001962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004222 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000045 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -1.77D-11 DEPred=-3.07D-11 R= 5.77D-01 Trust test= 5.77D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-4.05854611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50009 0.49991 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30548 0.00000 0.00000 -0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R4 2.53739 0.00000 -0.00000 0.00000 -0.00000 2.53739 R5 2.66293 0.00000 -0.00000 0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83990 0.00000 -0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 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0.00000 0.00000 -3.13839 D115 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00274 0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 -0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.869504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632906 2.627159 2 9 0 -3.562645 -1.018316 1.751364 3 9 0 -6.953611 -0.906258 -1.480902 4 8 0 -0.769908 0.275724 -1.203482 5 7 0 -2.138949 1.986191 0.764093 6 7 0 1.556367 -1.068366 0.257615 7 7 0 -1.855391 2.696723 -0.349234 8 7 0 -3.726569 3.486148 0.631569 9 7 0 8.613730 0.927734 -1.745970 10 6 0 -1.497855 -0.216104 -0.101697 11 6 0 -0.873058 -1.582473 0.305142 12 6 0 -1.381974 0.793745 1.068189 13 6 0 -2.971752 -0.418646 -0.466331 14 6 0 -0.802267 -2.536177 -0.888783 15 6 0 0.489350 -1.405868 0.914311 16 6 0 -3.934342 -0.803536 0.467694 17 6 0 -3.417778 -0.208101 -1.772175 18 6 0 2.655959 -0.964145 1.077935 19 6 0 -5.274487 -0.974058 0.158752 20 6 0 -4.752328 -0.368033 -2.134228 21 6 0 -3.261096 2.458878 1.325353 22 6 0 2.411909 -1.233572 2.402323 23 6 0 -5.660336 -0.748620 -1.156081 24 6 0 3.943104 -0.572114 0.491568 25 6 0 -2.836274 3.584669 -0.383292 26 6 0 5.139612 -0.645002 1.221766 27 6 0 3.982987 -0.109332 -0.832966 28 6 0 6.342531 -0.258797 0.652491 29 6 0 5.180521 0.278033 -1.414092 30 6 0 6.367942 0.206258 -0.671337 31 6 0 7.605679 0.603721 -1.263621 32 1 0 -1.531018 -2.008844 1.069240 33 1 0 -0.331485 1.063786 1.198748 34 1 0 -1.765598 0.383488 2.000922 35 1 0 -0.133805 -2.135184 -1.652088 36 1 0 -1.794016 -2.674805 -1.327288 37 1 0 -0.424447 -3.511196 -0.570302 38 1 0 -0.985481 1.225367 -1.277941 39 1 0 -2.686372 0.083338 -2.517770 40 1 0 -5.988713 -1.269671 0.918515 41 1 0 -5.088766 -0.202638 -3.151983 42 1 0 -3.687208 2.036002 2.224055 43 1 0 3.095207 -1.209213 3.239883 44 1 0 -2.900736 4.328108 -1.165704 45 1 0 5.137237 -1.017365 2.241167 46 1 0 3.057545 -0.056036 -1.396280 47 1 0 7.264154 -0.319516 1.222267 48 1 0 5.204188 0.637797 -2.437795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545649 4.266736 6.301764 0.000000 5 N 4.998344 3.468238 6.048738 2.944710 0.000000 6 N 2.562172 5.332736 8.687258 3.058257 4.821016 7 N 5.869795 4.596602 6.344604 2.787337 1.350837 8 N 7.094568 4.644461 5.845474 4.734562 2.188144 9 N 9.345232 12.817277 15.677242 9.421894 11.092378 10 C 3.815782 2.888034 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373410 2.395721 3.814246 12 C 3.593738 2.916440 6.358539 2.409037 1.444788 13 C 4.998380 2.372116 4.137913 2.423563 2.826790 14 C 3.952743 4.110227 6.391109 2.829642 4.997052 15 C 1.749184 4.155661 7.834815 2.983040 4.293784 16 C 5.235002 1.353551 3.594936 3.737816 3.330745 17 C 6.233250 3.618393 3.615851 2.751130 3.589286 18 C 2.536736 6.255196 9.944589 4.298686 5.638627 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557673 21 C 5.883994 3.516148 5.730086 4.167395 1.340768 22 C 1.712529 6.013766 10.143942 5.040214 5.810420 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623809 11.078840 5.079814 6.603829 25 C 7.016574 5.125607 6.190770 3.986439 2.087555 26 C 4.702765 8.726347 12.394302 6.453836 7.753070 27 C 4.966845 8.027552 10.984721 4.782841 6.664827 28 C 6.077139 9.994844 13.481764 7.370016 8.774276 29 C 6.285552 9.388482 12.191972 5.954155 7.825403 30 C 6.759512 10.294932 13.392418 7.157996 8.808848 31 C 8.184060 11.681293 14.638995 8.382222 10.048911 32 H 2.797433 2.360922 6.092901 3.311163 4.052530 33 H 3.241583 3.883418 7.410409 2.565923 2.075255 34 H 3.293319 2.292752 6.379814 3.357263 2.058590 35 H 4.400729 4.958611 6.931761 2.533447 5.181145 36 H 4.822406 3.917921 5.456444 3.125660 5.120326 37 H 3.893457 4.631724 7.088362 3.855000 5.911124 38 H 5.145159 4.566463 6.340631 0.976646 2.465612 39 H 6.426970 4.495221 4.501525 2.331781 3.832903 40 H 6.972901 2.577328 2.611570 5.841835 5.044320 41 H 8.347079 5.199730 2.601008 4.762145 5.369175 42 H 5.780777 3.093188 5.749173 4.832931 2.128633 43 H 2.449399 6.824890 11.106590 6.073519 6.613360 44 H 7.958263 6.126309 6.627499 4.578610 3.128740 45 H 4.435313 8.713660 12.651275 6.959314 8.009119 46 H 4.893348 7.393278 10.047551 3.846639 5.986772 47 H 6.780769 10.862221 14.484344 8.413365 9.692499 48 H 7.109454 9.856427 12.292756 6.111011 8.123541 6 7 8 9 10 6 N 0.000000 7 N 5.117055 0.000000 8 N 6.985188 2.255322 0.000000 9 N 7.602970 10.709000 12.825021 0.000000 10 C 3.191195 2.945110 4.383095 10.308063 0.000000 11 C 2.483680 4.438998 5.825805 10.025335 1.556552 12 C 3.571881 2.419616 3.596776 10.385160 1.549792 13 C 4.631424 3.311419 4.125839 11.733440 1.531781 14 C 3.005304 5.365019 6.865233 10.069482 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501104 4.152256 4.297839 12.858916 2.570165 17 C 5.440792 3.592188 4.418236 12.085032 2.544930 18 C 1.375824 5.982562 7.793652 6.859205 4.382382 19 C 6.832220 5.042113 4.744791 14.146637 3.860735 20 C 6.783141 4.579430 4.853506 13.434331 3.840033 21 C 6.065431 2.199277 1.324117 12.360781 3.507281 22 C 2.314956 6.420914 7.943063 7.768022 4.753064 23 C 7.360813 5.196057 4.986824 14.384266 4.326840 24 C 2.448983 6.709306 8.678305 5.391741 5.484774 25 C 6.430924 1.323533 1.353615 11.832954 4.039373 26 C 3.734766 7.909819 9.799179 4.832231 6.781702 27 C 2.828003 6.495737 8.631895 4.832480 5.530442 28 C 4.870184 8.771799 10.742990 3.509818 7.876692 29 C 4.212112 7.515853 9.685711 3.509869 6.824021 30 C 5.063484 8.598219 10.693662 2.592090 7.897699 31 C 6.457879 9.732861 11.845673 1.163535 9.213930 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999298 2.717539 4.209053 9.418426 2.165571 34 H 4.022742 3.298841 3.917529 11.048342 2.202771 35 H 2.764371 5.292317 7.051413 9.268747 2.819080 36 H 4.039509 5.460190 6.747535 11.021560 2.763150 37 H 3.252152 6.374538 7.830155 10.137798 3.497059 38 H 3.752350 1.945283 4.033723 9.615222 1.929746 39 H 5.199040 3.496121 4.751785 11.357860 2.709179 40 H 7.576644 5.867182 5.274225 15.005313 4.724260 41 H 7.518818 5.168792 5.456922 13.820746 4.711589 42 H 6.403051 3.227062 2.154179 12.973143 3.908244 43 H 3.358837 7.255792 8.682531 7.738176 5.766163 44 H 7.142376 2.102567 2.149672 12.020074 4.873403 45 H 4.093863 8.330755 10.071718 5.636194 7.082054 46 H 2.452288 5.728082 7.917287 5.653431 4.738485 47 H 5.836965 9.733108 11.645943 3.491049 8.862075 48 H 4.845909 7.644535 9.863698 3.491083 7.148699 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892028 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827789 4.486794 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403995 5.861182 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851628 5.829163 20 C 4.740688 4.792127 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402057 5.991562 5.401024 22 C 3.912916 4.503718 6.154436 4.781118 2.437232 23 C 5.074300 5.062672 2.795197 5.183401 6.522050 24 C 4.924530 5.527614 6.982575 5.318032 3.578027 25 C 5.570235 3.465695 4.006467 6.469735 6.135879 26 C 6.153962 6.680170 8.288253 6.583076 4.722117 27 C 5.200635 5.763050 6.971262 5.365758 4.115761 28 C 7.344215 7.806960 9.382599 7.655725 5.970264 29 C 6.562245 7.035198 8.236696 6.632457 5.501279 30 C 7.522310 7.964439 9.362820 7.679852 6.298498 31 C 8.895472 9.287160 10.656591 8.982929 7.708695 32 H 1.094783 2.806549 2.638640 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187978 2.617989 34 H 2.745415 1.088793 2.861042 4.219342 3.076899 35 H 2.163962 4.187655 3.522281 1.090995 2.739823 36 H 2.169374 4.235437 2.686739 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418229 2.703102 3.786057 3.728873 39 H 3.745913 3.881396 2.131158 3.614597 4.907355 40 H 5.161783 5.049964 3.426966 5.636452 6.479496 41 H 5.623865 5.704642 3.426534 5.379735 7.006989 42 H 4.969409 2.862400 3.711516 6.238387 5.568261 43 H 4.949662 5.364070 7.153251 5.830696 3.498206 44 H 6.419489 4.448442 4.798524 7.183222 6.978369 45 H 6.339652 6.867031 8.569989 6.883392 4.849158 46 H 4.546920 5.148306 6.111359 4.615929 3.708976 47 H 8.285553 8.718865 10.374726 8.627703 6.868258 48 H 7.027533 7.462826 8.476363 6.967859 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620442 6.751668 0.000000 19 C 1.385825 2.786133 7.983543 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439794 4.090477 6.840309 4.147258 4.709978 22 C 6.648506 7.243154 1.373373 8.011345 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880881 7.709710 1.467739 9.232351 9.085537 25 C 4.602854 4.080716 7.279527 5.198141 4.728730 26 C 9.106613 9.076536 2.508201 10.473382 10.449396 27 C 8.053430 7.460777 2.478558 9.350512 8.835493 28 C 10.292959 10.057097 3.777477 11.649484 11.440001 29 C 9.369719 8.619472 3.758539 10.646537 9.979854 30 C 10.414131 9.856158 4.267155 11.731510 11.230773 31 C 11.753718 11.065002 5.695684 13.054163 12.426688 32 H 2.755103 3.856965 4.315350 3.989152 4.830249 33 H 4.123338 4.468701 3.612744 5.446804 5.718626 34 H 2.909169 4.161242 4.713617 4.189131 5.156045 35 H 4.550916 3.809534 4.075187 5.572608 4.968504 36 H 3.362232 2.986496 5.339826 4.149040 3.837181 37 H 4.552825 4.616814 4.323547 5.521908 5.572781 38 H 3.982395 2.866211 4.858415 5.029625 4.178670 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651538 1.083857 3.414797 41 H 3.846535 2.167049 8.857362 3.404489 1.084607 42 H 3.347963 4.591127 7.109869 3.980627 5.090039 43 H 7.567309 8.279005 2.219688 8.921908 9.548426 44 H 5.483621 4.605684 7.994918 5.958342 5.140055 45 H 9.245782 9.484203 2.740927 10.618019 10.833707 46 H 7.274588 6.488006 2.666022 8.525470 7.850861 47 H 11.234320 11.094267 4.655302 12.600674 12.476547 48 H 9.697012 8.688895 4.628180 10.915254 10.011796 21 22 23 24 25 21 C 0.000000 22 C 6.853979 0.000000 23 C 4.711891 8.835076 0.000000 24 C 7.860191 2.536349 9.745356 0.000000 25 C 2.089819 7.649740 5.229715 8.000262 0.000000 26 C 8.956377 3.029933 11.059104 1.403614 9.169575 27 C 7.983156 3.768195 9.669890 1.403619 7.768538 28 C 10.003406 4.411562 12.148237 2.425141 10.004776 29 C 9.139012 4.951281 10.892418 2.426003 8.733006 30 C 10.088579 5.212551 12.075854 2.799651 9.808885 31 C 11.323920 6.617404 13.335199 4.228206 10.894742 32 H 4.797844 4.233773 4.857107 5.688929 5.924604 33 H 3.247296 3.775269 6.101368 4.631240 3.889945 34 H 2.645779 4.497508 5.139778 5.981689 4.132600 35 H 6.304800 4.871531 5.719364 4.864118 6.452124 36 H 5.961840 5.803186 4.322954 6.375273 6.415485 37 H 6.876181 4.697764 5.948907 5.370408 7.496878 38 H 3.671118 5.579694 5.075997 5.536520 3.129239 39 H 4.554459 7.206528 3.375028 7.309972 4.103387 40 H 4.637617 8.530735 2.164087 9.965433 5.932721 41 H 5.520017 9.390062 2.146722 9.746110 5.204139 42 H 1.080769 6.922508 4.803403 8.247754 3.149717 43 H 7.584385 1.081201 9.807965 2.945854 8.443410 44 H 3.135163 8.478638 5.778292 8.578862 1.081215 45 H 9.135369 2.738636 11.322593 2.164555 9.573056 46 H 7.325114 4.028998 8.748646 2.148144 7.001284 47 H 10.886274 5.076643 13.148502 3.409853 10.947106 48 H 9.441327 5.892842 11.027368 3.411068 8.806480 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810333 6.134393 8.076454 7.512755 8.386289 33 H 5.731788 4.911083 6.825694 6.150329 7.008201 34 H 7.024729 6.428066 8.244547 7.740931 8.563110 35 H 6.187779 4.660796 7.125647 5.841432 6.979752 36 H 7.661135 6.340330 8.715505 7.574362 8.680343 37 H 6.510402 5.573792 7.606926 6.818058 7.743786 38 H 6.874852 5.163827 7.721986 6.239837 7.448448 39 H 8.704059 6.881572 9.575421 7.946321 9.241484 40 H 11.149969 10.190627 12.375468 11.514696 12.545633 41 H 11.133063 9.363934 12.047893 10.426388 11.729320 42 H 9.279285 8.531104 10.408245 9.744906 10.622490 43 H 2.927579 4.311146 4.259460 5.312242 5.292635 44 H 9.750848 8.196782 10.477762 9.042761 10.155906 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323069 3.301016 0.000000 34 H 9.926055 2.578044 1.778475 0.000000 35 H 8.219010 3.061664 4.289493 4.727678 0.000000 36 H 9.955253 2.501203 4.743092 4.520061 1.775665 37 H 9.049650 2.483879 4.905980 4.855764 1.774301 38 H 8.613633 4.033235 2.566672 3.473944 3.486925 39 H 10.381232 4.310303 4.507691 4.621309 3.490966 40 H 13.895280 4.521078 6.125993 4.662535 6.452678 41 H 12.859434 5.808500 6.569963 6.159498 5.525944 42 H 11.905654 4.726895 3.641063 2.544243 6.711926 43 H 6.626661 5.172336 4.590749 5.262998 5.934250 44 H 11.147439 6.857701 4.779904 5.184215 7.047455 45 H 4.583085 6.842665 5.943463 7.047641 6.647619 46 H 4.597651 5.563016 4.412900 5.915815 3.817461 47 H 2.673696 8.957248 7.720608 9.090486 8.141767 48 H 2.673387 8.041580 6.636986 8.267092 6.066378 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983404 4.821882 0.000000 39 H 3.133832 4.672217 2.394668 0.000000 40 H 4.961201 6.180782 6.006826 4.954205 0.000000 41 H 4.505163 6.274353 4.731615 2.501101 4.303187 42 H 6.195798 7.016084 4.496713 5.224890 4.234246 43 H 6.849198 5.674910 6.556670 8.261229 9.376034 44 H 7.091667 8.242645 3.647986 4.460056 6.724188 45 H 7.970148 6.712368 7.409565 9.223226 11.207133 46 H 5.513652 4.974399 4.242883 5.854036 9.416261 47 H 9.700416 8.515557 8.757521 10.637816 13.290355 48 H 7.821856 7.237625 6.324754 7.910421 11.839945 41 42 43 44 45 41 H 0.000000 42 H 5.989797 0.000000 43 H 10.432955 7.587126 0.000000 44 H 5.409292 4.166864 9.274829 0.000000 45 H 11.589693 9.337782 2.281255 10.236692 0.000000 46 H 8.334648 7.935687 4.777577 7.401012 4.298872 47 H 13.105051 11.246526 4.716190 11.429251 2.459456 48 H 10.351874 10.136309 6.332083 8.995911 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769857983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1227269141 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2165. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2509 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 123. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001218 -0.000001753 -0.000001429 2 9 0.000000830 -0.000001213 0.000001013 3 9 -0.000000658 0.000000885 0.000002696 4 8 -0.000000543 0.000000749 0.000000535 5 7 0.000000458 -0.000000566 0.000002213 6 7 0.000000170 -0.000000161 -0.000001358 7 7 -0.000000250 0.000000253 0.000002680 8 7 0.000000283 -0.000000364 0.000003973 9 7 -0.000000776 0.000001244 -0.000003420 10 6 0.000000004 0.000000064 0.000000627 11 6 0.000000234 -0.000000231 -0.000000615 12 6 0.000000527 -0.000000732 0.000001202 13 6 -0.000000127 0.000000284 0.000001097 14 6 -0.000000386 0.000000549 -0.000001255 15 6 0.000000412 -0.000000605 -0.000001087 16 6 0.000000212 -0.000000387 0.000001515 17 6 -0.000000883 0.000001120 0.000001373 18 6 0.000000594 -0.000000701 -0.000001853 19 6 0.000000027 -0.000000177 0.000001809 20 6 -0.000001013 0.000001327 0.000002041 21 6 0.000000546 -0.000000936 0.000003220 22 6 0.000001156 -0.000001536 -0.000001961 23 6 -0.000000474 0.000000698 0.000002146 24 6 0.000000217 -0.000000291 -0.000002198 25 6 -0.000000188 0.000000123 0.000003759 26 6 0.000000570 -0.000000763 -0.000002821 27 6 -0.000000376 0.000000568 -0.000001881 28 6 0.000000301 -0.000000384 -0.000003096 29 6 -0.000000680 0.000000974 -0.000002194 30 6 -0.000000245 0.000000528 -0.000002859 31 6 -0.000000679 0.000000860 -0.000003080 32 1 0.000000522 -0.000000736 -0.000000570 33 1 0.000000555 -0.000000811 0.000000882 34 1 0.000000925 -0.000001359 0.000001109 35 1 -0.000000738 0.000001079 -0.000001314 36 1 -0.000000592 0.000000835 -0.000000893 37 1 -0.000000220 0.000000359 -0.000002085 38 1 -0.000000623 0.000000812 0.000001325 39 1 -0.000001156 0.000001610 0.000001348 40 1 0.000000461 -0.000000682 0.000002010 41 1 -0.000001452 0.000001999 0.000002292 42 1 0.000000995 -0.000001534 0.000003149 43 1 0.000001544 -0.000002112 -0.000002221 44 1 -0.000000590 0.000000716 0.000004238 45 1 0.000001077 -0.000001451 -0.000003052 46 1 -0.000000631 0.000000948 -0.000001442 47 1 0.000000590 -0.000000758 -0.000003575 48 1 -0.000001147 0.000001657 -0.000001994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004238 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000027 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= -6.37D-12 DEPred=-1.87D-11 R= 3.41D-01 Trust test= 3.41D-01 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.01750474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 -0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 -0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 -0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 -0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 -0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 -0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 0.00000 0.00000 -0.00000 -0.00000 3.12622 D5 -2.85312 -0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 -0.00000 0.00000 0.00000 0.00000 3.00616 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01163 0.00000 0.00000 0.00000 0.00000 -1.01163 D11 1.06832 -0.00000 0.00000 0.00000 0.00000 1.06833 D12 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D13 1.94719 0.00000 0.00000 0.00001 0.00001 1.94720 D14 -2.25603 -0.00000 0.00000 0.00001 0.00001 -2.25603 D15 -0.18820 0.00000 0.00000 0.00001 0.00001 -0.18819 D16 -0.02038 -0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12989 0.00000 0.00000 0.00000 0.00000 3.12989 D18 -2.99384 -0.00000 0.00000 -0.00000 -0.00000 -2.99385 D19 0.15642 0.00000 0.00000 -0.00000 -0.00000 0.15641 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D21 3.12690 0.00000 0.00000 0.00000 0.00000 3.12690 D22 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D23 -3.12778 -0.00000 0.00000 0.00000 0.00000 -3.12778 D24 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D25 3.13252 0.00000 0.00000 0.00000 0.00000 3.13252 D26 0.01768 0.00000 0.00000 -0.00000 -0.00000 0.01768 D27 -3.13304 0.00000 0.00000 -0.00000 -0.00000 -3.13304 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D30 -0.93662 0.00000 0.00000 0.00000 0.00000 -0.93661 D31 1.22119 0.00000 0.00000 0.00000 0.00000 1.22120 D32 -3.01189 0.00000 0.00000 0.00000 0.00000 -3.01189 D33 -3.00727 -0.00000 0.00000 0.00000 0.00000 -3.00727 D34 -0.84947 -0.00000 0.00000 0.00000 0.00000 -0.84946 D35 1.20064 0.00000 0.00000 0.00000 0.00000 1.20064 D36 1.16884 -0.00000 0.00000 0.00000 0.00000 1.16884 D37 -2.95654 -0.00000 0.00000 0.00000 0.00000 -2.95654 D38 -0.90644 0.00000 0.00000 0.00000 0.00000 -0.90643 D39 1.23629 -0.00000 0.00000 -0.00000 -0.00000 1.23629 D40 -0.84481 -0.00000 0.00000 -0.00000 -0.00000 -0.84481 D41 -2.95508 -0.00000 0.00000 -0.00000 -0.00000 -2.95509 D42 -2.98970 -0.00000 0.00000 -0.00000 -0.00000 -2.98970 D43 1.21239 0.00000 0.00000 -0.00000 -0.00000 1.21239 D44 -0.89788 -0.00000 0.00000 -0.00000 -0.00000 -0.89788 D45 -0.88608 -0.00000 0.00000 -0.00000 -0.00000 -0.88608 D46 -2.96718 0.00000 0.00000 -0.00000 -0.00000 -2.96718 D47 1.20573 -0.00000 0.00000 -0.00000 -0.00000 1.20573 D48 -3.05714 0.00000 0.00000 0.00000 0.00000 -3.05714 D49 0.07309 0.00000 0.00000 -0.00000 -0.00000 0.07309 D50 1.15562 0.00000 0.00000 0.00000 0.00000 1.15562 D51 -1.99734 0.00000 0.00000 -0.00000 -0.00000 -1.99734 D52 -0.95590 -0.00000 0.00000 0.00000 0.00000 -0.95590 D53 2.17433 -0.00000 0.00000 -0.00000 -0.00000 2.17433 D54 1.11578 0.00000 0.00000 0.00000 0.00000 1.11578 D55 -0.98279 0.00000 0.00000 0.00000 0.00000 -0.98278 D56 -3.07506 0.00000 0.00000 0.00000 0.00000 -3.07506 D57 -1.05358 -0.00000 0.00000 0.00000 0.00000 -1.05358 D58 3.13104 -0.00000 0.00000 0.00000 0.00000 3.13104 D59 1.03877 -0.00000 0.00000 0.00000 0.00000 1.03877 D60 -3.12177 0.00000 0.00000 0.00000 0.00000 -3.12177 D61 1.06285 0.00000 0.00000 0.00000 0.00000 1.06285 D62 -1.02942 0.00000 0.00000 0.00000 0.00000 -1.02942 D63 1.87914 0.00000 0.00000 0.00001 0.00001 1.87915 D64 -1.25135 0.00000 0.00000 0.00001 0.00001 -1.25134 D65 -2.23767 0.00000 0.00000 0.00001 0.00001 -2.23766 D66 0.91502 0.00000 0.00000 0.00001 0.00001 0.91503 D67 -0.15532 0.00000 0.00000 0.00001 0.00001 -0.15531 D68 2.99738 0.00000 0.00000 0.00001 0.00001 2.99739 D69 -0.00735 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D70 3.12620 0.00000 0.00000 -0.00000 -0.00000 3.12620 D71 -3.13802 -0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D73 -3.12841 -0.00000 0.00000 0.00000 0.00000 -3.12841 D74 0.01975 0.00000 0.00000 0.00000 0.00000 0.01975 D75 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13253 0.00000 0.00000 0.00000 0.00000 -3.13253 D77 3.13663 0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D80 -3.13630 0.00000 0.00000 -0.00000 -0.00000 -3.13630 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13572 -0.00000 0.00000 0.00000 0.00000 3.13572 D84 -0.00595 -0.00000 0.00000 0.00000 0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13051 -0.00000 0.00000 -0.00000 -0.00000 3.13051 D88 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D89 -2.96780 0.00000 0.00000 0.00003 0.00003 -2.96777 D90 0.17583 0.00000 0.00000 0.00003 0.00003 0.17586 D91 0.18835 0.00000 0.00000 0.00003 0.00003 0.18838 D92 -2.95121 0.00000 0.00000 0.00003 0.00003 -2.95118 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02244 0.00000 0.00000 0.00000 0.00000 0.02244 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.450393D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632918 2.627160 2 9 0 -3.562643 -1.018307 1.751370 3 9 0 -6.953616 -0.906257 -1.480889 4 8 0 -0.769909 0.275710 -1.203491 5 7 0 -2.138940 1.986192 0.764078 6 7 0 1.556364 -1.068367 0.257617 7 7 0 -1.855383 2.696717 -0.349255 8 7 0 -3.726553 3.486158 0.631552 9 7 0 8.613722 0.927762 -1.745959 10 6 0 -1.497855 -0.216110 -0.101701 11 6 0 -0.873060 -1.582477 0.305144 12 6 0 -1.381968 0.793746 1.068179 13 6 0 -2.971753 -0.418650 -0.466330 14 6 0 -0.802271 -2.536188 -0.888776 15 6 0 0.489348 -1.405873 0.914314 16 6 0 -3.934342 -0.803532 0.467699 17 6 0 -3.417782 -0.208111 -1.772175 18 6 0 2.655957 -0.964150 1.077937 19 6 0 -5.274488 -0.974052 0.158761 20 6 0 -4.752333 -0.368041 -2.134223 21 6 0 -3.261081 2.458889 1.325340 22 6 0 2.411910 -1.233582 2.402323 23 6 0 -5.660340 -0.748620 -1.156072 24 6 0 3.943102 -0.572113 0.491570 25 6 0 -2.836262 3.584668 -0.383313 26 6 0 5.139615 -0.645037 1.221756 27 6 0 3.982978 -0.109292 -0.832950 28 6 0 6.342532 -0.258824 0.652484 29 6 0 5.180511 0.278080 -1.414073 30 6 0 6.367936 0.206272 -0.671329 31 6 0 7.605672 0.603743 -1.263612 32 1 0 -1.531020 -2.008844 1.069244 33 1 0 -0.331478 1.063785 1.198735 34 1 0 -1.765593 0.383495 2.000914 35 1 0 -0.133808 -2.135200 -1.652082 36 1 0 -1.794020 -2.674816 -1.327281 37 1 0 -0.424454 -3.511206 -0.570289 38 1 0 -0.985480 1.225354 -1.277954 39 1 0 -2.686376 0.083322 -2.517773 40 1 0 -5.988713 -1.269659 0.918528 41 1 0 -5.088773 -0.202652 -3.151978 42 1 0 -3.687192 2.036022 2.224047 43 1 0 3.095209 -1.209224 3.239882 44 1 0 -2.900723 4.328103 -1.165730 45 1 0 5.137244 -1.017434 2.241145 46 1 0 3.057531 -0.055970 -1.396255 47 1 0 7.264159 -0.319570 1.222251 48 1 0 5.204173 0.637876 -2.437765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545657 4.266737 6.301764 0.000000 5 N 4.998355 3.468240 6.048738 2.944710 0.000000 6 N 2.562172 5.332733 8.687258 3.058256 4.821007 7 N 5.869807 4.596604 6.344604 2.787336 1.350837 8 N 7.094579 4.644466 5.845482 4.734564 2.188144 9 N 9.345231 12.817268 15.677242 9.421889 11.092354 10 C 3.815788 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395722 3.814246 12 C 3.593748 2.916441 6.358538 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826790 14 C 3.952738 4.110230 6.391113 2.829641 4.997052 15 C 1.749183 4.155659 7.834815 2.983043 4.293783 16 C 5.235003 1.353551 3.594936 3.737817 3.330746 17 C 6.233253 3.618393 3.615851 2.751129 3.589286 18 C 2.536736 6.255193 9.944589 4.298689 5.638623 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394374 4.115342 2.358425 4.140093 4.557673 21 C 5.884004 3.516153 5.730091 4.167397 1.340768 22 C 1.712529 6.013764 10.143942 5.040222 5.810425 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623804 11.078840 5.079814 6.603819 25 C 7.016586 5.125610 6.190774 3.986440 2.087555 26 C 4.702764 8.726346 12.394303 6.453842 7.753077 27 C 4.966844 8.027541 10.984720 4.782830 6.664791 28 C 6.077139 9.994841 13.481765 7.370020 8.774276 29 C 6.285550 9.388471 12.191971 5.954145 7.825366 30 C 6.759511 10.294925 13.392418 7.157993 8.808829 31 C 8.184058 11.681285 14.638995 8.382218 10.048888 32 H 2.797431 2.360921 6.092899 3.311163 4.052531 33 H 3.241596 3.883418 7.410409 2.565925 2.075255 34 H 3.293329 2.292751 6.379811 3.357263 2.058590 35 H 4.400725 4.958614 6.931767 2.533446 5.181144 36 H 4.822402 3.917925 5.456448 3.125657 5.120326 37 H 3.893448 4.631725 7.088365 3.854999 5.911124 38 H 5.145168 4.566463 6.340630 0.976647 2.465611 39 H 6.426974 4.495221 4.501526 2.331779 3.832903 40 H 6.972899 2.577328 2.611570 5.841835 5.044320 41 H 8.347081 5.199730 2.601008 4.762144 5.369175 42 H 5.780787 3.093196 5.749180 4.832934 2.128633 43 H 2.449400 6.824889 11.106590 6.073527 6.613366 44 H 7.958275 6.126313 6.627502 4.578610 3.128740 45 H 4.435313 8.713662 12.651276 6.959325 8.009142 46 H 4.893347 7.393263 10.047548 3.846618 5.986717 47 H 6.780769 10.862221 14.484346 8.413372 9.692509 48 H 7.109452 9.856412 12.292754 6.110995 8.123489 6 7 8 9 10 6 N 0.000000 7 N 5.117047 0.000000 8 N 6.985180 2.255322 0.000000 9 N 7.602970 10.708975 12.824989 0.000000 10 C 3.191192 2.945109 4.383098 10.308056 0.000000 11 C 2.483680 4.438998 5.825808 10.025336 1.556551 12 C 3.571873 2.419616 3.596777 10.385142 1.549792 13 C 4.631423 3.311419 4.125845 11.733435 1.531781 14 C 3.005307 5.365018 6.865237 10.069490 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501102 4.152256 4.297845 12.858910 2.570165 17 C 5.440792 3.592188 4.418242 12.085031 2.544930 18 C 1.375824 5.982559 7.793647 6.859204 4.382381 19 C 6.832218 5.042113 4.744798 14.146633 3.860735 20 C 6.783142 4.579429 4.853513 13.434332 3.840033 21 C 6.065423 2.199277 1.324118 12.360752 3.507283 22 C 2.314956 6.420921 7.943066 7.768020 4.753067 23 C 7.360813 5.196056 4.986831 14.384265 4.326840 24 C 2.448983 6.709297 8.678292 5.391740 5.484771 25 C 6.430917 1.323533 1.353615 11.832924 4.039375 26 C 3.734763 7.909829 9.799186 4.832231 6.781705 27 C 2.828005 6.495699 8.631853 4.832480 5.530431 28 C 4.870183 8.771802 10.742988 3.509818 7.876692 29 C 4.212114 7.515812 9.685666 3.509869 6.824010 30 C 5.063484 8.598199 10.693637 2.592090 7.897693 31 C 6.457880 9.732839 11.845644 1.163535 9.213924 32 H 3.327939 4.925409 5.933547 10.929997 2.141520 33 H 2.999287 2.717541 4.209052 9.418404 2.165571 34 H 4.022734 3.298841 3.917529 11.048325 2.202771 35 H 2.764374 5.292315 7.051416 9.268755 2.819080 36 H 4.039511 5.460189 6.747541 11.021568 2.763149 37 H 3.252158 6.374537 7.830159 10.137814 3.497059 38 H 3.752347 1.945282 4.033724 9.615211 1.929745 39 H 5.199040 3.496120 4.751790 11.357861 2.709178 40 H 7.576643 5.867182 5.274232 15.005308 4.724261 41 H 7.518820 5.168792 5.456928 13.820749 4.711589 42 H 6.403043 3.227062 2.154179 12.973114 3.908247 43 H 3.358837 7.255800 8.682536 7.738172 5.766167 44 H 7.142368 2.102566 2.149672 12.020042 4.873404 45 H 4.093858 8.330782 10.071744 5.636195 7.082060 46 H 2.452294 5.728021 7.917226 5.653431 4.738466 47 H 5.836963 9.733122 11.645954 3.491050 8.862078 48 H 4.845912 7.644477 9.863634 3.491082 7.148683 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827792 4.486793 17 C 3.560863 3.635362 1.395886 3.611265 4.890554 18 C 3.665174 4.403991 5.861182 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851632 5.829162 20 C 4.740689 4.792127 2.440265 4.674932 6.151901 21 C 4.803758 2.523866 3.402062 5.991566 5.401023 22 C 3.912916 4.503722 6.154438 4.781116 2.437232 23 C 5.074300 5.062672 2.795197 5.183404 6.522050 24 C 4.924530 5.527605 6.982573 5.318035 3.578027 25 C 5.570236 3.465695 4.006470 6.469736 6.135879 26 C 6.153960 6.680174 8.288255 6.583069 4.722115 27 C 5.200638 5.763021 6.971254 5.365775 4.115762 28 C 7.344213 7.806959 9.382600 7.655721 5.970262 29 C 6.562248 7.035170 8.236689 6.632474 5.501280 30 C 7.522310 7.964423 9.362817 7.679859 6.298498 31 C 8.895473 9.287143 10.656587 8.982937 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617988 34 H 2.745414 1.088793 2.861040 4.219342 3.076898 35 H 2.163962 4.187654 3.522284 1.090995 2.739823 36 H 2.169374 4.235437 2.686740 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728875 39 H 3.745913 3.881395 2.131157 3.614598 4.907356 40 H 5.161783 5.049963 3.426966 5.636455 6.479495 41 H 5.623865 5.704642 3.426534 5.379738 7.006990 42 H 4.969413 2.862401 3.711522 6.238392 5.568261 43 H 4.949662 5.364075 7.153254 5.830694 3.498206 44 H 6.419489 4.448443 4.798527 7.183223 6.978369 45 H 6.339647 6.867048 8.569994 6.883375 4.849155 46 H 4.546925 5.148263 6.111347 4.615960 3.708980 47 H 8.285550 8.718872 10.374729 8.627695 6.868256 48 H 7.027537 7.462788 8.476353 6.967885 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620440 6.751669 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096671 2.428512 0.000000 21 C 3.439800 4.090482 6.840304 4.147264 4.709983 22 C 6.648505 7.243157 1.373373 8.011344 8.523836 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880878 7.709711 1.467739 9.232349 9.085539 25 C 4.602858 4.080719 7.279524 5.198145 4.728733 26 C 9.106613 9.076539 2.508201 10.473382 10.449399 27 C 8.053422 7.460774 2.478558 9.350506 8.835492 28 C 10.292958 10.057100 3.777476 11.649483 11.440004 29 C 9.369711 8.619469 3.758539 10.646531 9.979853 30 C 10.414126 9.856158 4.267154 11.731507 11.230774 31 C 11.753713 11.065002 5.695683 13.054160 12.426689 32 H 2.755102 3.856964 4.315350 3.989151 4.830247 33 H 4.123337 4.468701 3.612739 5.446803 5.718627 34 H 2.909167 4.161241 4.713613 4.189129 5.156043 35 H 4.550920 3.809538 4.075187 5.572613 4.968509 36 H 3.362236 2.986497 5.339827 4.149045 3.837183 37 H 4.552827 4.616815 4.323549 5.521911 5.572783 38 H 3.982395 2.866211 4.858417 5.029624 4.178670 39 H 3.355141 1.084345 6.524327 3.870426 2.149190 40 H 2.154289 3.869942 8.651536 1.083857 3.414797 41 H 3.846536 2.167049 8.857365 3.404489 1.084607 42 H 3.347970 4.591133 7.109863 3.980635 5.090045 43 H 7.567309 8.279009 2.219687 8.921907 9.548429 44 H 5.483624 4.605687 7.994915 5.958345 5.140059 45 H 9.245784 9.484208 2.740926 10.618020 10.833710 46 H 7.274577 6.488000 2.666023 8.525461 7.850857 47 H 11.234322 11.094272 4.655301 12.600675 12.476551 48 H 9.697001 8.688890 4.628180 10.915246 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711896 8.835076 0.000000 24 C 7.860178 2.536349 9.745356 0.000000 25 C 2.089819 7.649746 5.229718 8.000251 0.000000 26 C 8.956382 3.029934 11.059105 1.403614 9.169583 27 C 7.983118 3.768193 9.669887 1.403619 7.768497 28 C 10.003404 4.411562 12.148239 2.425141 10.004777 29 C 9.138971 4.951278 10.892415 2.426002 8.732962 30 C 10.088556 5.212549 12.075853 2.799651 9.808862 31 C 11.323894 6.617402 13.335198 4.228206 10.894715 32 H 4.797847 4.233772 4.857106 5.688929 5.924605 33 H 3.247295 3.775275 6.101368 4.631228 3.889945 34 H 2.645779 4.497511 5.139776 5.981681 4.132600 35 H 6.304803 4.871529 5.719369 4.864121 6.452125 36 H 5.961845 5.803184 4.322958 6.375276 6.415487 37 H 6.876184 4.697761 5.948909 5.370414 7.496880 38 H 3.671118 5.579701 5.075996 5.536517 3.129239 39 H 4.554462 7.206532 3.375028 7.309974 4.103389 40 H 4.637622 8.530733 2.164087 9.965430 5.932725 41 H 5.520022 9.390065 2.146722 9.746112 5.204143 42 H 1.080769 6.922510 4.803410 8.247741 3.149716 43 H 7.584389 1.081201 9.807966 2.945853 8.443417 44 H 3.135163 8.478644 5.778295 8.578851 1.081215 45 H 9.135392 2.738639 11.322595 2.164555 9.573083 46 H 7.325057 4.028995 8.748641 2.148144 7.001221 47 H 10.886283 5.076644 13.148504 3.409853 10.947119 48 H 9.441270 5.892839 11.027363 3.411068 8.806415 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810330 6.134396 8.076452 7.512758 8.386289 33 H 5.731794 4.911047 6.825694 6.150294 7.008183 34 H 7.024732 6.428040 8.244546 7.740905 8.563095 35 H 6.187771 4.660816 7.125643 5.841451 6.979759 36 H 7.661128 6.340346 8.715501 7.574378 8.680350 37 H 6.510393 5.573820 7.606922 6.818085 7.743799 38 H 6.874860 5.163805 7.721991 6.239816 7.448440 39 H 8.704063 6.881570 9.575425 7.946319 9.241485 40 H 11.149968 10.190620 12.375466 11.514690 12.545629 41 H 11.133067 9.363935 12.047897 10.426390 11.729323 42 H 9.279288 8.531067 10.408242 9.744867 10.622467 43 H 2.927581 4.311142 4.259459 5.312236 5.292632 44 H 9.750858 8.196740 10.477765 9.042714 10.155883 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323049 3.301017 0.000000 34 H 9.926039 2.578045 1.778475 0.000000 35 H 8.219018 3.061664 4.289491 4.727677 0.000000 36 H 9.955260 2.501204 4.743092 4.520061 1.775665 37 H 9.049664 2.483879 4.905979 4.855764 1.774301 38 H 8.613623 4.033235 2.566673 3.473943 3.486924 39 H 10.381233 4.310301 4.507692 4.621307 3.490969 40 H 13.895275 4.521077 6.125992 4.662533 6.452683 41 H 12.859437 5.808499 6.569964 6.159496 5.525949 42 H 11.905628 4.726900 3.641061 2.544244 6.711930 43 H 6.626657 5.172335 4.590755 5.263002 5.934247 44 H 11.147411 6.857702 4.779904 5.184215 7.047456 45 H 4.583086 6.842659 5.943485 7.047657 6.647601 46 H 4.597651 5.563022 4.412846 5.915777 3.817498 47 H 2.673696 8.957245 7.720617 9.090492 8.141757 48 H 2.673387 8.041584 6.636940 8.267057 6.066406 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983402 4.821881 0.000000 39 H 3.133830 4.672217 2.394668 0.000000 40 H 4.961206 6.180784 6.006826 4.954205 0.000000 41 H 4.505165 6.274355 4.731615 2.501102 4.303187 42 H 6.195806 7.016090 4.496714 5.224895 4.234253 43 H 6.849196 5.674905 6.556679 8.261234 9.376032 44 H 7.091668 8.242646 3.647985 4.460059 6.724191 45 H 7.970132 6.712343 7.409582 9.223231 11.207134 46 H 5.513680 4.974444 4.242845 5.854031 9.416252 47 H 9.700407 8.515545 8.757532 10.637821 13.290355 48 H 7.821880 7.237665 6.324722 7.910417 11.839936 41 42 43 44 45 41 H 0.000000 42 H 5.989803 0.000000 43 H 10.432959 7.587128 0.000000 44 H 5.409296 4.166864 9.274837 0.000000 45 H 11.589697 9.337803 2.281264 10.236722 0.000000 46 H 8.334648 7.935636 4.777571 7.400947 4.298872 47 H 13.105055 11.246533 4.716192 11.429266 2.459457 48 H 10.351875 10.136256 6.332076 8.995842 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1770062152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1227473514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2392 922. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3344 2804. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001316 -0.000001678 -0.000001292 2 9 0.000000883 -0.000001198 0.000001066 3 9 -0.000000643 0.000000893 0.000002686 4 8 -0.000000523 0.000000787 0.000000677 5 7 0.000000302 -0.000000451 0.000002436 6 7 0.000000068 -0.000000164 -0.000001453 7 7 -0.000000186 0.000000196 0.000002680 8 7 0.000000261 -0.000000595 0.000004198 9 7 -0.000000821 0.000001218 -0.000003379 10 6 -0.000000100 0.000000069 0.000000462 11 6 0.000000138 -0.000000288 -0.000000592 12 6 0.000000455 -0.000000797 0.000001216 13 6 -0.000000272 0.000000211 0.000001268 14 6 -0.000000377 0.000000637 -0.000001259 15 6 0.000000496 -0.000000634 -0.000001268 16 6 0.000000265 -0.000000327 0.000001115 17 6 -0.000000773 0.000001106 0.000001564 18 6 0.000000566 -0.000000657 -0.000001820 19 6 0.000000117 -0.000000173 0.000001855 20 6 -0.000000928 0.000001357 0.000001988 21 6 0.000000522 -0.000000911 0.000003156 22 6 0.000001102 -0.000001612 -0.000001913 23 6 -0.000000623 0.000000635 0.000002266 24 6 0.000000218 -0.000000292 -0.000002197 25 6 -0.000000111 0.000000248 0.000003550 26 6 0.000000548 -0.000000770 -0.000002775 27 6 -0.000000373 0.000000544 -0.000001861 28 6 0.000000366 -0.000000332 -0.000003172 29 6 -0.000000638 0.000000978 -0.000002256 30 6 -0.000000319 0.000000470 -0.000002758 31 6 -0.000000545 0.000000913 -0.000003171 32 1 0.000000519 -0.000000732 -0.000000580 33 1 0.000000582 -0.000000820 0.000000871 34 1 0.000000980 -0.000001316 0.000001123 35 1 -0.000000751 0.000001051 -0.000001312 36 1 -0.000000577 0.000000841 -0.000000884 37 1 -0.000000209 0.000000346 -0.000002077 38 1 -0.000000587 0.000000808 0.000001257 39 1 -0.000001197 0.000001611 0.000001322 40 1 0.000000449 -0.000000680 0.000001978 41 1 -0.000001466 0.000002004 0.000002267 42 1 0.000001085 -0.000001528 0.000003045 43 1 0.000001509 -0.000002124 -0.000002202 44 1 -0.000000589 0.000000742 0.000004223 45 1 0.000001078 -0.000001410 -0.000003053 46 1 -0.000000664 0.000000924 -0.000001439 47 1 0.000000577 -0.000000730 -0.000003586 48 1 -0.000001128 0.000001629 -0.000001969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004223 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000031 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= -1.09D-11 DEPred=-5.45D-12 R= 2.00D+00 Trust test= 2.00D+00 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.52662440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 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2.10125 A77 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 0.00000 0.00000 0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85312 0.00000 0.00000 -0.00000 -0.00000 -2.85312 D6 -0.76855 -0.00000 0.00000 -0.00000 -0.00000 -0.76855 D7 1.34125 0.00000 0.00000 -0.00000 -0.00000 1.34125 D8 3.00616 -0.00000 0.00000 -0.00001 -0.00001 3.00616 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01163 -0.00000 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0.00000 -2.96718 D47 1.20573 -0.00000 0.00000 0.00000 0.00000 1.20573 D48 -3.05714 -0.00000 0.00000 -0.00000 -0.00000 -3.05714 D49 0.07309 -0.00000 0.00000 0.00000 0.00000 0.07309 D50 1.15562 -0.00000 0.00000 0.00000 0.00000 1.15562 D51 -1.99734 -0.00000 0.00000 0.00000 0.00000 -1.99733 D52 -0.95590 0.00000 0.00000 -0.00000 -0.00000 -0.95590 D53 2.17433 0.00000 0.00000 0.00000 0.00000 2.17433 D54 1.11578 -0.00000 0.00000 -0.00000 -0.00000 1.11577 D55 -0.98278 -0.00000 0.00000 -0.00000 -0.00000 -0.98279 D56 -3.07506 -0.00000 0.00000 -0.00000 -0.00000 -3.07506 D57 -1.05358 0.00000 0.00000 -0.00000 -0.00000 -1.05358 D58 3.13104 0.00000 0.00000 -0.00000 -0.00000 3.13104 D59 1.03877 0.00000 0.00000 -0.00000 -0.00000 1.03877 D60 -3.12177 -0.00000 0.00000 -0.00000 -0.00000 -3.12177 D61 1.06285 -0.00000 0.00000 -0.00000 -0.00000 1.06285 D62 -1.02942 -0.00000 0.00000 -0.00000 -0.00000 -1.02942 D63 1.87915 -0.00000 0.00000 -0.00002 -0.00002 1.87913 D64 -1.25134 -0.00000 0.00000 -0.00001 -0.00001 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D101 -3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00000 -0.00000 0.02244 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.475137D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632893 2.627162 2 9 0 -3.562647 -1.018320 1.751362 3 9 0 -6.953607 -0.906263 -1.480911 4 8 0 -0.769907 0.275732 -1.203475 5 7 0 -2.138956 1.986191 0.764100 6 7 0 1.556369 -1.068363 0.257615 7 7 0 -1.855396 2.696728 -0.349224 8 7 0 -3.726584 3.486141 0.631572 9 7 0 8.613736 0.927714 -1.745978 10 6 0 -1.497856 -0.216100 -0.101693 11 6 0 -0.873056 -1.582469 0.305143 12 6 0 -1.381978 0.793747 1.068195 13 6 0 -2.971751 -0.418644 -0.466331 14 6 0 -0.802264 -2.536171 -0.888784 15 6 0 0.489351 -1.405863 0.914312 16 6 0 -3.934342 -0.803538 0.467691 17 6 0 -3.417775 -0.208097 -1.772176 18 6 0 2.655961 -0.964140 1.077936 19 6 0 -5.274486 -0.974062 0.158746 20 6 0 -4.752323 -0.368031 -2.134231 21 6 0 -3.261108 2.458871 1.325356 22 6 0 2.411910 -1.233561 2.402324 23 6 0 -5.660333 -0.748623 -1.156087 24 6 0 3.943107 -0.572113 0.491567 25 6 0 -2.836285 3.584668 -0.383284 26 6 0 5.139614 -0.644998 1.221766 27 6 0 3.982991 -0.109340 -0.832969 28 6 0 6.342533 -0.258798 0.652490 29 6 0 5.180526 0.278019 -1.414097 30 6 0 6.367946 0.206248 -0.671341 31 6 0 7.605683 0.603706 -1.263628 32 1 0 -1.531015 -2.008842 1.069240 33 1 0 -0.331490 1.063791 1.198755 34 1 0 -1.765603 0.383487 2.000927 35 1 0 -0.133805 -2.135175 -1.652089 36 1 0 -1.794014 -2.674801 -1.327288 37 1 0 -0.424442 -3.511189 -0.570305 38 1 0 -0.985482 1.225375 -1.277933 39 1 0 -2.686368 0.083345 -2.517769 40 1 0 -5.988713 -1.269678 0.918507 41 1 0 -5.088760 -0.202636 -3.151987 42 1 0 -3.687223 2.035990 2.224055 43 1 0 3.095207 -1.209200 3.239884 44 1 0 -2.900746 4.328110 -1.165695 45 1 0 5.137238 -1.017355 2.241170 46 1 0 3.057549 -0.056047 -1.396285 47 1 0 7.264156 -0.319514 1.222267 48 1 0 5.204194 0.637777 -2.437803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545643 4.266736 6.301764 0.000000 5 N 4.998338 3.468237 6.048738 2.944710 0.000000 6 N 2.562172 5.332740 8.687257 3.058257 4.821022 7 N 5.869788 4.596602 6.344605 2.787338 1.350837 8 N 7.094563 4.644455 5.845466 4.734560 2.188144 9 N 9.345232 12.817283 15.677242 9.421897 11.092396 10 C 3.815779 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373409 2.395721 3.814247 12 C 3.593732 2.916440 6.358539 2.409036 1.444788 13 C 4.998378 2.372116 4.137913 2.423563 2.826789 14 C 3.952746 4.110226 6.391106 2.829642 4.997052 15 C 1.749184 4.155663 7.834815 2.983038 4.293785 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233248 3.618393 3.615851 2.751130 3.589286 18 C 2.536737 6.255200 9.944589 4.298684 5.638632 19 C 6.554719 2.338541 2.347876 4.869175 4.354434 20 C 7.394371 4.115342 2.358425 4.140094 4.557672 21 C 5.883989 3.516143 5.730079 4.167393 1.340768 22 C 1.712529 6.013769 10.143942 5.040210 5.810419 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623813 11.078840 5.079814 6.603839 25 C 7.016568 5.125604 6.190767 3.986438 2.087555 26 C 4.702765 8.726351 12.394302 6.453835 7.753077 27 C 4.966845 8.027557 10.984721 4.782844 6.664842 28 C 6.077140 9.994849 13.481764 7.370016 8.774286 29 C 6.285552 9.388488 12.191971 5.954159 7.825421 30 C 6.759512 10.294938 13.392418 7.157998 8.808863 31 C 8.184060 11.681299 14.638995 8.382225 10.048928 32 H 2.797434 2.360922 6.092902 3.311163 4.052529 33 H 3.241576 3.883418 7.410409 2.565922 2.075255 34 H 3.293314 2.292753 6.379815 3.357263 2.058590 35 H 4.400732 4.958609 6.931755 2.533446 5.181144 36 H 4.822408 3.917918 5.456439 3.125663 5.120325 37 H 3.893462 4.631724 7.088360 3.855000 5.911124 38 H 5.145152 4.566462 6.340631 0.976646 2.465612 39 H 6.426968 4.495221 4.501525 2.331781 3.832903 40 H 6.972902 2.577329 2.611570 5.841835 5.044319 41 H 8.347077 5.199730 2.601008 4.762145 5.369175 42 H 5.780773 3.093180 5.749165 4.832929 2.128632 43 H 2.449399 6.824893 11.106591 6.073514 6.613358 44 H 7.958256 6.126307 6.627496 4.578610 3.128740 45 H 4.435313 8.713663 12.651276 6.959312 8.009122 46 H 4.893348 7.393284 10.047551 3.846644 5.986791 47 H 6.780769 10.862225 14.484344 8.413365 9.692508 48 H 7.109454 9.856433 12.292755 6.111016 8.123562 6 7 8 9 10 6 N 0.000000 7 N 5.117061 0.000000 8 N 6.985194 2.255322 0.000000 9 N 7.602970 10.709018 12.825045 0.000000 10 C 3.191198 2.945110 4.383092 10.308068 0.000000 11 C 2.483680 4.438999 5.825803 10.025335 1.556552 12 C 3.571887 2.419616 3.596776 10.385173 1.549792 13 C 4.631425 3.311420 4.125834 11.733443 1.531780 14 C 3.005302 5.365020 6.865228 10.069476 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529188 16 C 5.501106 4.152256 4.297832 12.858920 2.570165 17 C 5.440792 3.592190 4.418230 12.085033 2.544930 18 C 1.375824 5.982565 7.793659 6.859205 4.382383 19 C 6.832221 5.042113 4.744784 14.146640 3.860734 20 C 6.783140 4.579431 4.853499 13.434331 3.840033 21 C 6.065438 2.199277 1.324117 12.360804 3.507278 22 C 2.314956 6.420911 7.943064 7.768023 4.753062 23 C 7.360813 5.196058 4.986816 14.384267 4.326840 24 C 2.448983 6.709314 8.678317 5.391741 5.484777 25 C 6.430930 1.323533 1.353615 11.832976 4.039372 26 C 3.734766 7.909824 9.799189 4.832231 6.781704 27 C 2.828002 6.495752 8.631913 4.832480 5.530447 28 C 4.870184 8.771808 10.743003 3.509818 7.876694 29 C 4.212111 7.515870 9.685732 3.509869 6.824026 30 C 5.063484 8.598233 10.693681 2.592090 7.897703 31 C 6.457879 9.732878 11.845695 1.163535 9.213935 32 H 3.327939 4.925409 5.933541 10.929995 2.141520 33 H 2.999306 2.717538 4.209054 9.418441 2.165571 34 H 4.022748 3.298842 3.917529 11.048355 2.202772 35 H 2.764370 5.292317 7.051408 9.268742 2.819079 36 H 4.039507 5.460192 6.747530 11.021555 2.763150 37 H 3.252146 6.374539 7.830152 10.137787 3.497059 38 H 3.752353 1.945285 4.033722 9.615230 1.929745 39 H 5.199039 3.496122 4.751780 11.357859 2.709179 40 H 7.576646 5.867182 5.274218 15.005317 4.724260 41 H 7.518817 5.168794 5.456914 13.820744 4.711589 42 H 6.403057 3.227062 2.154179 12.973165 3.908240 43 H 3.358837 7.255788 8.682532 7.738177 5.766161 44 H 7.142381 2.102567 2.149672 12.020097 4.873402 45 H 4.093864 8.330756 10.071724 5.636194 7.082054 46 H 2.452287 5.728101 7.917307 5.653432 4.738491 47 H 5.836965 9.733115 11.645956 3.491049 8.862077 48 H 4.845908 7.644557 9.863723 3.491083 7.148705 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060892 0.000000 15 C 1.502808 2.892030 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827787 4.486795 17 C 3.560863 3.635363 1.395886 3.611261 4.890552 18 C 3.665174 4.404000 5.861183 4.277685 2.217225 19 C 4.445692 4.370796 2.449857 4.851625 5.829164 20 C 4.740688 4.792128 2.440265 4.674926 6.151899 21 C 4.803754 2.523866 3.402052 5.991558 5.401025 22 C 3.912916 4.503717 6.154436 4.781119 2.437232 23 C 5.074299 5.062673 2.795197 5.183398 6.522050 24 C 4.924530 5.527622 6.982577 5.318029 3.578027 25 C 5.570234 3.465695 4.006464 6.469733 6.135879 26 C 6.153963 6.680175 8.288254 6.583075 4.722117 27 C 5.200635 5.763063 6.971264 5.365752 4.115760 28 C 7.344215 7.806968 9.382601 7.655722 5.970264 29 C 6.562245 7.035212 8.236699 6.632450 5.501279 30 C 7.522309 7.964450 9.362823 7.679847 6.298498 31 C 8.895472 9.287173 10.656594 8.982924 7.708695 32 H 1.094783 2.806549 2.638641 2.154765 2.114112 33 H 2.845088 1.092472 3.455590 4.187979 2.617991 34 H 2.745415 1.088793 2.861043 4.219342 3.076901 35 H 2.163962 4.187656 3.522277 1.090995 2.739824 36 H 2.169374 4.235437 2.686737 1.093193 3.442199 37 H 2.165092 4.704681 4.007921 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786058 3.728872 39 H 3.745913 3.881396 2.131158 3.614596 4.907353 40 H 5.161782 5.049964 3.426966 5.636449 6.479497 41 H 5.623864 5.704642 3.426534 5.379733 7.006987 42 H 4.969406 2.862400 3.711509 6.238381 5.568262 43 H 4.949662 5.364068 7.153250 5.830698 3.498206 44 H 6.419488 4.448442 4.798522 7.183220 6.978369 45 H 6.339653 6.867033 8.569990 6.883393 4.849159 46 H 4.546919 5.148321 6.111362 4.615921 3.708976 47 H 8.285553 8.718872 10.374728 8.627702 6.868258 48 H 7.027532 7.462842 8.476367 6.967851 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620444 6.751667 0.000000 19 C 1.385825 2.786133 7.983545 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439788 4.090472 6.840316 4.147251 4.709973 22 C 6.648507 7.243153 1.373373 8.011346 8.523833 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880884 7.709710 1.467739 9.232353 9.085537 25 C 4.602852 4.080713 7.279532 5.198138 4.728727 26 C 9.106616 9.076535 2.508201 10.473384 10.449395 27 C 8.053434 7.460778 2.478558 9.350515 8.835492 28 C 10.292962 10.057097 3.777477 11.649486 11.440000 29 C 9.369723 8.619472 3.758539 10.646540 9.979853 30 C 10.414134 9.856158 4.267155 11.731513 11.230772 31 C 11.753722 11.065003 5.695684 13.054166 12.426687 32 H 2.755104 3.856966 4.315350 3.989153 4.830250 33 H 4.123338 4.468701 3.612750 5.446804 5.718626 34 H 2.909170 4.161243 4.713622 4.189132 5.156046 35 H 4.550913 3.809529 4.075187 5.572603 4.968498 36 H 3.362228 2.986495 5.339825 4.149035 3.837179 37 H 4.552824 4.616812 4.323544 5.521907 5.572779 38 H 3.982395 2.866211 4.858415 5.029625 4.178670 39 H 3.355141 1.084345 6.524323 3.870426 2.149189 40 H 2.154289 3.869942 8.651541 1.083857 3.414797 41 H 3.846535 2.167049 8.857361 3.404489 1.084607 42 H 3.347955 4.591120 7.109876 3.980618 5.090031 43 H 7.567310 8.279003 2.219688 8.921909 9.548425 44 H 5.483619 4.605682 7.994922 5.958339 5.140053 45 H 9.245784 9.484203 2.740928 10.618021 10.833706 46 H 7.274592 6.488007 2.666022 8.525472 7.850860 47 H 11.234323 11.094266 4.655302 12.600676 12.476546 48 H 9.697016 8.688896 4.628180 10.915256 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711884 8.835076 0.000000 24 C 7.860202 2.536350 9.745357 0.000000 25 C 2.089820 7.649739 5.229712 8.000272 0.000000 26 C 8.956387 3.029933 11.059104 1.403614 9.169582 27 C 7.983173 3.768195 9.669891 1.403619 7.768555 28 C 10.003420 4.411563 12.148238 2.425141 10.004787 29 C 9.139032 4.951281 10.892419 2.426003 8.733027 30 C 10.088597 5.212551 12.075854 2.799651 9.808902 31 C 11.323941 6.617404 13.335200 4.228206 10.894762 32 H 4.797840 4.233773 4.857108 5.688928 5.924602 33 H 3.247297 3.775268 6.101368 4.631250 3.889945 34 H 2.645780 4.497508 5.139780 5.981697 4.132600 35 H 6.304796 4.871533 5.719358 4.864116 6.452121 36 H 5.961834 5.803187 4.322950 6.375271 6.415483 37 H 6.876178 4.697766 5.948905 5.370402 7.496876 38 H 3.671117 5.579690 5.075997 5.536523 3.129238 39 H 4.554455 7.206525 3.375028 7.309970 4.103385 40 H 4.637610 8.530738 2.164087 9.965436 5.932718 41 H 5.520011 9.390061 2.146722 9.746108 5.204136 42 H 1.080769 6.922511 4.803394 8.247766 3.149717 43 H 7.584386 1.081201 9.807965 2.945854 8.443407 44 H 3.135163 8.478636 5.778289 8.578871 1.081215 45 H 9.135375 2.738636 11.322593 2.164555 9.573058 46 H 7.325133 4.028998 8.748647 2.148144 7.001304 47 H 10.886286 5.076643 13.148502 3.409853 10.947115 48 H 9.441350 5.892842 11.027368 3.411068 8.806504 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810333 6.134393 8.076454 7.512755 8.386289 33 H 5.731795 4.911098 6.825704 6.150346 7.008215 34 H 7.024735 6.428077 8.244555 7.740944 8.563121 35 H 6.187779 4.660791 7.125646 5.841425 6.979748 36 H 7.661134 6.340325 8.715503 7.574357 8.680340 37 H 6.510398 5.573781 7.606920 6.818046 7.743777 38 H 6.874853 5.163834 7.721989 6.239846 7.448454 39 H 8.704057 6.881572 9.575420 7.946320 9.241483 40 H 11.149971 10.190630 12.375471 11.514699 12.545636 41 H 11.133061 9.363932 12.047891 10.426386 11.729318 42 H 9.279296 8.531121 10.408260 9.744925 10.622508 43 H 2.927580 4.311147 4.259460 5.312242 5.292636 44 H 9.750855 8.196799 10.477773 9.042781 10.155924 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323084 3.301016 0.000000 34 H 9.926068 2.578044 1.778475 0.000000 35 H 8.219005 3.061664 4.289495 4.727678 0.000000 36 H 9.955248 2.501203 4.743093 4.520060 1.775665 37 H 9.049639 2.483880 4.905981 4.855764 1.774301 38 H 8.613640 4.033235 2.566671 3.473944 3.486924 39 H 10.381231 4.310304 4.507691 4.621310 3.490961 40 H 13.895283 4.521079 6.125993 4.662537 6.452674 41 H 12.859432 5.808501 6.569963 6.159499 5.525938 42 H 11.905675 4.726890 3.641065 2.544243 6.711921 43 H 6.626662 5.172336 4.590746 5.262998 5.934252 44 H 11.147459 6.857700 4.779904 5.184215 7.047453 45 H 4.583085 6.842666 5.943466 7.047644 6.647622 46 H 4.597652 5.563016 4.412919 5.915828 3.817453 47 H 2.673696 8.957247 7.720616 9.090493 8.141767 48 H 2.673387 8.041579 6.637005 8.267107 6.066369 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983407 4.821882 0.000000 39 H 3.133833 4.672216 2.394669 0.000000 40 H 4.961196 6.180780 6.006826 4.954205 0.000000 41 H 4.505162 6.274351 4.731615 2.501101 4.303187 42 H 6.195790 7.016080 4.496712 5.224885 4.234236 43 H 6.849199 5.674911 6.556665 8.261226 9.376036 44 H 7.091666 8.242644 3.647985 4.460055 6.724185 45 H 7.970149 6.712368 7.409563 9.223224 11.207136 46 H 5.513646 4.974385 4.242894 5.854036 9.416263 47 H 9.700415 8.515552 8.757523 10.637814 13.290358 48 H 7.821849 7.237611 6.324765 7.910421 11.839948 41 42 43 44 45 41 H 0.000000 42 H 5.989789 0.000000 43 H 10.432953 7.587129 0.000000 44 H 5.409290 4.166865 9.274826 0.000000 45 H 11.589692 9.337790 2.281255 10.236695 0.000000 46 H 8.334646 7.935705 4.777577 7.401032 4.298872 47 H 13.105048 11.246540 4.716190 11.429261 2.459456 48 H 10.351872 10.136331 6.332084 8.995937 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769643312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1227054218 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 5.33D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2910 1150. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001196 -0.000001795 -0.000001517 2 9 0.000000818 -0.000001208 0.000001018 3 9 -0.000000660 0.000000882 0.000002702 4 8 -0.000000590 0.000000751 0.000000470 5 7 0.000000448 -0.000000605 0.000002151 6 7 0.000000207 -0.000000174 -0.000001335 7 7 -0.000000225 0.000000205 0.000002651 8 7 0.000000232 -0.000000320 0.000003939 9 7 -0.000000869 0.000001216 -0.000003379 10 6 0.000000068 -0.000000000 0.000000717 11 6 0.000000213 -0.000000146 -0.000000606 12 6 0.000000536 -0.000000690 0.000001187 13 6 -0.000000093 0.000000323 0.000001023 14 6 -0.000000372 0.000000488 -0.000001275 15 6 0.000000403 -0.000000582 -0.000000998 16 6 0.000000170 -0.000000418 0.000001582 17 6 -0.000000917 0.000001121 0.000001357 18 6 0.000000519 -0.000000715 -0.000001891 19 6 0.000000038 -0.000000172 0.000001817 20 6 -0.000001047 0.000001307 0.000002069 21 6 0.000000652 -0.000000912 0.000003227 22 6 0.000001209 -0.000001524 -0.000001929 23 6 -0.000000437 0.000000736 0.000002082 24 6 0.000000277 -0.000000304 -0.000002185 25 6 -0.000000216 0.000000095 0.000003871 26 6 0.000000540 -0.000000770 -0.000002845 27 6 -0.000000413 0.000000584 -0.000001879 28 6 0.000000256 -0.000000486 -0.000002878 29 6 -0.000000839 0.000000973 -0.000002257 30 6 -0.000000392 0.000000490 -0.000002823 31 6 -0.000000311 0.000000991 -0.000003253 32 1 0.000000529 -0.000000736 -0.000000568 33 1 0.000000529 -0.000000792 0.000000888 34 1 0.000000903 -0.000001382 0.000001093 35 1 -0.000000733 0.000001085 -0.000001311 36 1 -0.000000593 0.000000835 -0.000000897 37 1 -0.000000227 0.000000364 -0.000002083 38 1 -0.000000617 0.000000830 0.000001330 39 1 -0.000001134 0.000001608 0.000001362 40 1 0.000000464 -0.000000682 0.000002016 41 1 -0.000001453 0.000001997 0.000002292 42 1 0.000000972 -0.000001510 0.000003157 43 1 0.000001566 -0.000002100 -0.000002224 44 1 -0.000000584 0.000000702 0.000004236 45 1 0.000001076 -0.000001458 -0.000003053 46 1 -0.000000607 0.000000963 -0.000001438 47 1 0.000000633 -0.000000753 -0.000003586 48 1 -0.000001124 0.000001689 -0.000002027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004236 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000050 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 2.27D-11 DEPred=-8.48D-12 R=-2.68D+00 Trust test=-2.68D+00 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-4.70696194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -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 0.000363 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-3.008223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632944 2.627157 2 9 0 -3.562638 -1.018290 1.751379 3 9 0 -6.953625 -0.906248 -1.480866 4 8 0 -0.769911 0.275689 -1.203506 5 7 0 -2.138923 1.986193 0.764057 6 7 0 1.556360 -1.068372 0.257618 7 7 0 -1.855369 2.696706 -0.349284 8 7 0 -3.726522 3.486173 0.631533 9 7 0 8.613709 0.927811 -1.745939 10 6 0 -1.497853 -0.216119 -0.101708 11 6 0 -0.873063 -1.582487 0.305145 12 6 0 -1.381956 0.793744 1.068163 13 6 0 -2.971754 -0.418655 -0.466329 14 6 0 -0.802278 -2.536205 -0.888769 15 6 0 0.489345 -1.405884 0.914314 16 6 0 -3.934341 -0.803524 0.467708 17 6 0 -3.417788 -0.208125 -1.772173 18 6 0 2.655954 -0.964160 1.077937 19 6 0 -5.274489 -0.974038 0.158777 20 6 0 -4.752341 -0.368051 -2.134215 21 6 0 -3.261054 2.458905 1.325326 22 6 0 2.411909 -1.233604 2.402322 23 6 0 -5.660346 -0.748616 -1.156056 24 6 0 3.943096 -0.572114 0.491573 25 6 0 -2.836240 3.584665 -0.383341 26 6 0 5.139614 -0.645071 1.221748 27 6 0 3.982965 -0.109247 -0.832931 28 6 0 6.342529 -0.258846 0.652480 29 6 0 5.180496 0.278137 -1.414050 30 6 0 6.367927 0.206296 -0.671318 31 6 0 7.605660 0.603780 -1.263596 32 1 0 -1.531026 -2.008846 1.069248 33 1 0 -0.331464 1.063778 1.198714 34 1 0 -1.765580 0.383502 2.000903 35 1 0 -0.133811 -2.135225 -1.652076 36 1 0 -1.794028 -2.674830 -1.327275 37 1 0 -0.424467 -3.511224 -0.570276 38 1 0 -0.985478 1.225333 -1.277974 39 1 0 -2.686383 0.083297 -2.517777 40 1 0 -5.988713 -1.269635 0.918549 41 1 0 -5.088785 -0.202668 -3.151970 42 1 0 -3.687162 2.036049 2.224040 43 1 0 3.095209 -1.209249 3.239879 44 1 0 -2.900701 4.328094 -1.165763 45 1 0 5.137248 -1.017506 2.241123 46 1 0 3.057514 -0.055900 -1.396228 47 1 0 7.264161 -0.319618 1.222237 48 1 0 5.204153 0.637969 -2.437730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454871 0.000000 3 F 8.771106 4.686017 0.000000 4 O 4.545670 4.266738 6.301763 0.000000 5 N 4.998370 3.468240 6.048739 2.944710 0.000000 6 N 2.562172 5.332726 8.687258 3.058254 4.820991 7 N 5.869824 4.596602 6.344602 2.787335 1.350837 8 N 7.094593 4.644470 5.845492 4.734567 2.188144 9 N 9.345230 12.817253 15.677242 9.421880 11.092310 10 C 3.815796 2.888035 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395722 3.814246 12 C 3.593763 2.916440 6.358538 2.409037 1.444788 13 C 4.998386 2.372117 4.137913 2.423562 2.826791 14 C 3.952731 4.110236 6.391119 2.829639 4.997053 15 C 1.749183 4.155656 7.834815 2.983048 4.293781 16 C 5.235003 1.353550 3.594936 3.737817 3.330746 17 C 6.233257 3.618394 3.615851 2.751128 3.589288 18 C 2.536736 6.255185 9.944588 4.298692 5.638612 19 C 6.554716 2.338541 2.347876 4.869174 4.354435 20 C 7.394376 4.115342 2.358425 4.140093 4.557674 21 C 5.884017 3.516157 5.730100 4.167399 1.340768 22 C 1.712529 6.013759 10.143940 5.040232 5.810428 23 C 7.505943 3.595314 1.342728 4.996779 4.854527 24 C 3.975736 7.623793 11.078840 5.079813 6.603797 25 C 7.016602 5.125610 6.190777 3.986441 2.087555 26 C 4.702764 8.726339 12.394303 6.453847 7.753072 27 C 4.966842 8.027524 10.984718 4.782817 6.664739 28 C 6.077138 9.994833 13.481766 7.370022 8.774263 29 C 6.285549 9.388453 12.191969 5.954131 7.825311 30 C 6.759510 10.294911 13.392418 7.157987 8.808792 31 C 8.184057 11.681270 14.638995 8.382211 10.048848 32 H 2.797429 2.360922 6.092896 3.311163 4.052532 33 H 3.241615 3.883418 7.410409 2.565927 2.075255 34 H 3.293340 2.292749 6.379810 3.357263 2.058590 35 H 4.400718 4.958619 6.931779 2.533446 5.181145 36 H 4.822397 3.917935 5.456456 3.125651 5.120327 37 H 3.893435 4.631729 7.088369 3.854999 5.911124 38 H 5.145183 4.566463 6.340629 0.976647 2.465610 39 H 6.426979 4.495221 4.501526 2.331778 3.832904 40 H 6.972896 2.577328 2.611570 5.841835 5.044320 41 H 8.347083 5.199731 2.601008 4.762143 5.369177 42 H 5.780796 3.093202 5.749193 4.832938 2.128633 43 H 2.449401 6.824883 11.106589 6.073539 6.613372 44 H 7.958292 6.126313 6.627505 4.578611 3.128740 45 H 4.435312 8.713660 12.651276 6.959336 8.009157 46 H 4.893345 7.393243 10.047545 3.846594 5.986646 47 H 6.780769 10.862214 14.484347 8.413378 9.692506 48 H 7.109451 9.856391 12.292752 6.110974 8.123417 6 7 8 9 10 6 N 0.000000 7 N 5.117033 0.000000 8 N 6.985165 2.255322 0.000000 9 N 7.602971 10.708932 12.824933 0.000000 10 C 3.191186 2.945108 4.383101 10.308044 0.000000 11 C 2.483681 4.438997 5.825810 10.025337 1.556551 12 C 3.571857 2.419616 3.596777 10.385108 1.549792 13 C 4.631419 3.311418 4.125852 11.733428 1.531781 14 C 3.005314 5.365017 6.865243 10.069506 2.546780 15 C 1.297569 4.891381 6.464188 8.861623 2.529189 16 C 5.501098 4.152254 4.297851 12.858900 2.570166 17 C 5.440792 3.592187 4.418253 12.085030 2.544930 18 C 1.375823 5.982552 7.793634 6.859204 4.382378 19 C 6.832215 5.042111 4.744806 14.146626 3.860735 20 C 6.783142 4.579428 4.853525 13.434333 3.840034 21 C 6.065407 2.199277 1.324118 12.360701 3.507287 22 C 2.314956 6.420929 7.943068 7.768018 4.753071 23 C 7.360812 5.196054 4.986841 14.384263 4.326840 24 C 2.448983 6.709278 8.678267 5.391740 5.484765 25 C 6.430903 1.323533 1.353615 11.832873 4.039376 26 C 3.734761 7.909829 9.799179 4.832231 6.781704 27 C 2.828008 6.495647 8.631796 4.832480 5.530414 28 C 4.870182 8.771793 10.742970 3.509819 7.876689 29 C 4.212116 7.515756 9.685601 3.509869 6.823993 30 C 5.063485 8.598164 10.693592 2.592090 7.897682 31 C 6.457881 9.732799 11.845593 1.163535 9.213912 32 H 3.327940 4.925408 5.933551 10.929999 2.141519 33 H 2.999267 2.717542 4.209051 9.418364 2.165571 34 H 4.022718 3.298841 3.917529 11.048291 2.202770 35 H 2.764378 5.292314 7.051423 9.268771 2.819081 36 H 4.039516 5.460186 6.747549 11.021582 2.763149 37 H 3.252170 6.374536 7.830164 10.137842 3.497059 38 H 3.752341 1.945280 4.033725 9.615191 1.929745 39 H 5.199041 3.496120 4.751800 11.357862 2.709178 40 H 7.576639 5.867180 5.274238 15.005299 4.724261 41 H 7.518822 5.168791 5.456941 13.820754 4.711589 42 H 6.403027 3.227062 2.154179 12.973062 3.908252 43 H 3.358837 7.255812 8.682539 7.738169 5.766172 44 H 7.142356 2.102566 2.149672 12.019990 4.873405 45 H 4.093854 8.330802 10.071759 5.636196 7.082065 46 H 2.452299 5.727945 7.917149 5.653431 4.738441 47 H 5.836961 9.733124 11.645947 3.491050 8.862078 48 H 4.845915 7.644400 9.863549 3.491082 7.148661 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905659 3.060899 0.000000 15 C 1.502808 2.892024 3.854868 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827798 4.486791 17 C 3.560863 3.635363 1.395886 3.611268 4.890555 18 C 3.665173 4.403980 5.861180 4.277689 2.217225 19 C 4.445693 4.370795 2.449857 4.851638 5.829161 20 C 4.740688 4.792128 2.440265 4.674936 6.151902 21 C 4.803761 2.523867 3.402069 5.991571 5.401021 22 C 3.912916 4.503724 6.154440 4.781114 2.437232 23 C 5.074300 5.062672 2.795197 5.183410 6.522050 24 C 4.924530 5.527586 6.982570 5.318042 3.578027 25 C 5.570237 3.465696 4.006472 6.469739 6.135879 26 C 6.153958 6.680169 8.288254 6.583065 4.722113 27 C 5.200641 5.762980 6.971244 5.365798 4.115764 28 C 7.344212 7.806947 9.382598 7.655722 5.970261 29 C 6.562250 7.035127 8.236678 6.632498 5.501282 30 C 7.522311 7.964394 9.362811 7.679872 6.298498 31 C 8.895474 9.287112 10.656580 8.982952 7.708695 32 H 1.094783 2.806552 2.638637 2.154765 2.114111 33 H 2.845086 1.092472 3.455591 4.187974 2.617985 34 H 2.745413 1.088793 2.861039 4.219342 3.076892 35 H 2.163962 4.187653 3.522291 1.090995 2.739821 36 H 2.169374 4.235438 2.686744 1.093193 3.442199 37 H 2.165093 4.704680 4.007924 1.093087 2.733407 38 H 3.225330 2.418228 2.703101 3.786055 3.728878 39 H 3.745912 3.881396 2.131157 3.614597 4.907358 40 H 5.161784 5.049963 3.426966 5.636463 6.479492 41 H 5.623865 5.704642 3.426534 5.379741 7.006991 42 H 4.969417 2.862401 3.711531 6.238400 5.568258 43 H 4.949662 5.364079 7.153256 5.830691 3.498206 44 H 6.419490 4.448443 4.798529 7.183224 6.978369 45 H 6.339642 6.867058 8.569996 6.883360 4.849151 46 H 4.546931 5.148206 6.111332 4.615997 3.708983 47 H 8.285548 8.718868 10.374730 8.627690 6.868254 48 H 7.027542 7.462733 8.476339 6.967917 6.135385 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620436 6.751670 0.000000 19 C 1.385825 2.786133 7.983538 0.000000 20 C 2.762022 1.392007 8.096672 2.428512 0.000000 21 C 3.439806 4.090491 6.840289 4.147271 4.709993 22 C 6.648503 7.243161 1.373373 8.011341 8.523839 23 C 2.370384 2.387634 8.613827 1.388700 1.387839 24 C 7.880872 7.709711 1.467739 9.232344 9.085540 25 C 4.602859 4.080724 7.279515 5.198147 4.728739 26 C 9.106610 9.076542 2.508200 10.473379 10.449402 27 C 8.053410 7.460770 2.478558 9.350498 8.835490 28 C 10.292953 10.057102 3.777476 11.649479 11.440006 29 C 9.369699 8.619465 3.758539 10.646523 9.979852 30 C 10.414117 9.856157 4.267154 11.731500 11.230775 31 C 11.753704 11.065001 5.695683 13.054153 12.426690 32 H 2.755100 3.856960 4.315349 3.989148 4.830244 33 H 4.123337 4.468702 3.612725 5.446803 5.718627 34 H 2.909165 4.161240 4.713600 4.189127 5.156042 35 H 4.550928 3.809546 4.075188 5.572622 4.968519 36 H 3.362245 2.986497 5.339828 4.149055 3.837187 37 H 4.552830 4.616816 4.323555 5.521915 5.572785 38 H 3.982394 2.866211 4.858417 5.029623 4.178670 39 H 3.355141 1.084345 6.524331 3.870426 2.149190 40 H 2.154289 3.869942 8.651531 1.083857 3.414797 41 H 3.846536 2.167049 8.857368 3.404489 1.084607 42 H 3.347980 4.591143 7.109846 3.980646 5.090057 43 H 7.567306 8.279013 2.219687 8.921904 9.548432 44 H 5.483625 4.605691 7.994908 5.958346 5.140063 45 H 9.245784 9.484212 2.740925 10.618019 10.833713 46 H 7.274561 6.487993 2.666023 8.525451 7.850854 47 H 11.234319 11.094276 4.655301 12.600673 12.476555 48 H 9.696986 8.688884 4.628180 10.915235 10.011791 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711905 8.835076 0.000000 24 C 7.860153 2.536348 9.745354 0.000000 25 C 2.089819 7.649752 5.229722 8.000230 0.000000 26 C 8.956374 3.029934 11.059105 1.403614 9.169582 27 C 7.983063 3.768190 9.669884 1.403619 7.768441 28 C 10.003385 4.411562 12.148238 2.425141 10.004765 29 C 9.138911 4.951276 10.892412 2.426002 8.732900 30 C 10.088514 5.212547 12.075851 2.799650 9.808822 31 C 11.323846 6.617400 13.335196 4.228206 10.894669 32 H 4.797851 4.233771 4.857102 5.688929 5.924607 33 H 3.247293 3.775279 6.101368 4.631204 3.889945 34 H 2.645779 4.497509 5.139775 5.981660 4.132599 35 H 6.304808 4.871525 5.719380 4.864126 6.452129 36 H 5.961853 5.803182 4.322966 6.375281 6.415489 37 H 6.876189 4.697757 5.948913 5.370428 7.496881 38 H 3.671120 5.579712 5.075996 5.536511 3.129239 39 H 4.554470 7.206538 3.375028 7.309976 4.103395 40 H 4.637629 8.530728 2.164087 9.965424 5.932726 41 H 5.520032 9.390069 2.146721 9.746116 5.204149 42 H 1.080769 6.922505 4.803422 8.247714 3.149716 43 H 7.584389 1.081201 9.807965 2.945851 8.443425 44 H 3.135163 8.478652 5.778298 8.578832 1.081215 45 H 9.135404 2.738641 11.322595 2.164555 9.573103 46 H 7.324985 4.028992 8.748636 2.148145 7.001143 47 H 10.886274 5.076644 13.148505 3.409853 10.947119 48 H 9.441193 5.892836 11.027359 3.411068 8.806330 26 27 28 29 30 26 C 0.000000 27 C 2.417985 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430889 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428556 32 H 6.810328 6.134399 8.076451 7.512761 8.386291 33 H 5.731788 4.910995 6.825679 6.150241 7.008147 34 H 7.024724 6.428000 8.244531 7.740864 8.563066 35 H 6.187765 4.660840 7.125642 5.841475 6.979771 36 H 7.661124 6.340365 8.715502 7.574399 8.680361 37 H 6.510390 5.573858 7.606927 6.818124 7.743822 38 H 6.874865 5.163777 7.721990 6.239786 7.448424 39 H 8.704068 6.881569 9.575430 7.946318 9.241486 40 H 11.149963 10.190611 12.375461 11.514680 12.545621 41 H 11.133071 9.363937 12.047902 10.426393 11.729328 42 H 9.279276 8.531015 10.408220 9.744809 10.622424 43 H 2.927583 4.311137 4.259459 5.312231 5.292628 44 H 9.750859 8.196684 10.477754 9.042651 10.155843 45 H 1.085283 3.406921 2.133555 3.878254 3.390365 46 H 3.396477 1.084716 3.876818 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413061 2.159947 48 H 3.878419 2.150584 3.413148 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785040 0.000000 33 H 8.323011 3.301019 0.000000 34 H 9.926007 2.578047 1.778475 0.000000 35 H 8.219032 3.061664 4.289487 4.727675 0.000000 36 H 9.955273 2.501205 4.743090 4.520063 1.775665 37 H 9.049690 2.483878 4.905977 4.855763 1.774301 38 H 8.613605 4.033235 2.566674 3.473943 3.486924 39 H 10.381235 4.310297 4.507692 4.621306 3.490975 40 H 13.895266 4.521075 6.125992 4.662532 6.452693 41 H 12.859442 5.808495 6.569965 6.159496 5.525959 42 H 11.905579 4.726906 3.641059 2.544244 6.711937 43 H 6.626653 5.172335 4.590763 5.263002 5.934243 44 H 11.147363 6.857703 4.779904 5.184215 7.047459 45 H 4.583087 6.842654 5.943498 7.047664 6.647583 46 H 4.597651 5.563027 4.412774 5.915726 3.817540 47 H 2.673696 8.957243 7.720612 9.090485 8.141750 48 H 2.673387 8.041589 6.636874 8.267006 6.066442 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983397 4.821881 0.000000 39 H 3.133825 4.672216 2.394668 0.000000 40 H 4.961218 6.180789 6.006825 4.954205 0.000000 41 H 4.505166 6.274356 4.731615 2.501102 4.303187 42 H 6.195819 7.016096 4.496716 5.224904 4.234264 43 H 6.849194 5.674900 6.556691 8.261241 9.376026 44 H 7.091668 8.242648 3.647985 4.460064 6.724191 45 H 7.970117 6.712322 7.409598 9.223237 11.207131 46 H 5.513711 4.974500 4.242797 5.854025 9.416240 47 H 9.700402 8.515541 8.757538 10.637828 13.290351 48 H 7.821910 7.237717 6.324678 7.910413 11.839925 41 42 43 44 45 41 H 0.000000 42 H 5.989815 0.000000 43 H 10.432963 7.587124 0.000000 44 H 5.409301 4.166864 9.274848 0.000000 45 H 11.589701 9.337810 2.281272 10.236744 0.000000 46 H 8.334649 7.935568 4.777565 7.400868 4.298872 47 H 13.105061 11.246521 4.716193 11.429269 2.459458 48 H 10.351878 10.136183 6.332070 8.995753 4.963541 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484801 4.307664 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865691 0.0628046 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772935865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230347452 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 3336 2812. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3129 593. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001369 -0.000001624 -0.000001132 2 9 0.000000902 -0.000001204 0.000001066 3 9 -0.000000668 0.000000899 0.000002662 4 8 -0.000000444 0.000000800 0.000000789 5 7 0.000000260 -0.000000387 0.000002588 6 7 0.000000031 -0.000000154 -0.000001462 7 7 -0.000000207 0.000000227 0.000002729 8 7 0.000000307 -0.000000705 0.000004301 9 7 -0.000000802 0.000001220 -0.000003378 10 6 -0.000000247 0.000000155 0.000000326 11 6 0.000000118 -0.000000415 -0.000000637 12 6 0.000000434 -0.000000849 0.000001239 13 6 -0.000000370 0.000000135 0.000001408 14 6 -0.000000400 0.000000732 -0.000001220 15 6 0.000000530 -0.000000662 -0.000001433 16 6 0.000000366 -0.000000253 0.000000906 17 6 -0.000000669 0.000001101 0.000001667 18 6 0.000000658 -0.000000626 -0.000001766 19 6 0.000000141 -0.000000183 0.000001889 20 6 -0.000000864 0.000001398 0.000001909 21 6 0.000000440 -0.000000931 0.000003091 22 6 0.000001039 -0.000001633 -0.000001988 23 6 -0.000000702 0.000000566 0.000002382 24 6 0.000000145 -0.000000282 -0.000002212 25 6 -0.000000063 0.000000340 0.000003347 26 6 0.000000506 -0.000000763 -0.000002771 27 6 -0.000000336 0.000000495 -0.000001792 28 6 0.000000435 -0.000000258 -0.000003312 29 6 -0.000000575 0.000000990 -0.000002271 30 6 -0.000000325 0.000000448 -0.000002690 31 6 -0.000000623 0.000000871 -0.000003143 32 1 0.000000515 -0.000000728 -0.000000580 33 1 0.000000616 -0.000000847 0.000000862 34 1 0.000001020 -0.000001278 0.000001137 35 1 -0.000000753 0.000001041 -0.000001320 36 1 -0.000000568 0.000000843 -0.000000878 37 1 -0.000000200 0.000000335 -0.000002079 38 1 -0.000000596 0.000000774 0.000001240 39 1 -0.000001242 0.000001614 0.000001292 40 1 0.000000440 -0.000000680 0.000001967 41 1 -0.000001473 0.000002010 0.000002255 42 1 0.000001130 -0.000001553 0.000003018 43 1 0.000001467 -0.000002142 -0.000002199 44 1 -0.000000600 0.000000761 0.000004231 45 1 0.000001097 -0.000001390 -0.000003061 46 1 -0.000000681 0.000000912 -0.000001449 47 1 0.000000559 -0.000000721 -0.000003589 48 1 -0.000001120 0.000001603 -0.000001942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004301 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 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= -8.19D-12 DEPred=-3.01D-11 R= 2.72D-01 Trust test= 2.72D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-8.54313162D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43266 0.56734 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 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0.00000 -0.00000 -0.00161 D96 3.13993 -0.00000 -0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13173 -0.00000 -0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 -0.00000 0.00000 -0.00000 0.02244 D103 0.00784 0.00000 -0.00000 0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 -0.00000 0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D107 -0.00617 0.00000 0.00000 -0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 -0.00000 0.00000 3.13905 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 -0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 -0.00000 0.00000 3.12493 D112 -0.01042 0.00000 0.00000 -0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 -0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.557517D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632911 2.627161 2 9 0 -3.562644 -1.018307 1.751369 3 9 0 -6.953614 -0.906259 -1.480893 4 8 0 -0.769909 0.275715 -1.203487 5 7 0 -2.138944 1.986192 0.764082 6 7 0 1.556365 -1.068366 0.257617 7 7 0 -1.855386 2.696720 -0.349248 8 7 0 -3.726562 3.486152 0.631555 9 7 0 8.613726 0.927751 -1.745963 10 6 0 -1.497855 -0.216107 -0.101699 11 6 0 -0.873059 -1.582475 0.305144 12 6 0 -1.381970 0.793747 1.068182 13 6 0 -2.971752 -0.418648 -0.466330 14 6 0 -0.802269 -2.536184 -0.888777 15 6 0 0.489349 -1.405870 0.914314 16 6 0 -3.934342 -0.803532 0.467698 17 6 0 -3.417780 -0.208109 -1.772175 18 6 0 2.655958 -0.964147 1.077936 19 6 0 -5.274487 -0.974053 0.158759 20 6 0 -4.752330 -0.368041 -2.134225 21 6 0 -3.261089 2.458884 1.325343 22 6 0 2.411910 -1.233577 2.402324 23 6 0 -5.660338 -0.748622 -1.156075 24 6 0 3.943103 -0.572113 0.491570 25 6 0 -2.836269 3.584667 -0.383308 26 6 0 5.139615 -0.645032 1.221757 27 6 0 3.982981 -0.109299 -0.832953 28 6 0 6.342533 -0.258822 0.652484 29 6 0 5.180514 0.278071 -1.414077 30 6 0 6.367939 0.206267 -0.671332 31 6 0 7.605675 0.603734 -1.263615 32 1 0 -1.531019 -2.008842 1.069244 33 1 0 -0.331480 1.063787 1.198738 34 1 0 -1.765594 0.383494 2.000917 35 1 0 -0.133807 -2.135194 -1.652083 36 1 0 -1.794019 -2.674812 -1.327281 37 1 0 -0.424451 -3.511202 -0.570292 38 1 0 -0.985481 1.225359 -1.277950 39 1 0 -2.686374 0.083325 -2.517772 40 1 0 -5.988713 -1.269661 0.918524 41 1 0 -5.088770 -0.202651 -3.151981 42 1 0 -3.687200 2.036013 2.224047 43 1 0 3.095208 -1.209218 3.239883 44 1 0 -2.900730 4.328103 -1.165723 45 1 0 5.137244 -1.017424 2.241148 46 1 0 3.057534 -0.055980 -1.396259 47 1 0 7.264160 -0.319565 1.222252 48 1 0 5.204177 0.637861 -2.437771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545654 4.266736 6.301764 0.000000 5 N 4.998351 3.468238 6.048738 2.944710 0.000000 6 N 2.562172 5.332734 8.687257 3.058256 4.821011 7 N 5.869803 4.596602 6.344604 2.787337 1.350837 8 N 7.094575 4.644460 5.845475 4.734563 2.188144 9 N 9.345231 12.817272 15.677242 9.421891 11.092364 10 C 3.815786 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395721 3.814246 12 C 3.593744 2.916440 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952740 4.110230 6.391111 2.829641 4.997052 15 C 1.749184 4.155660 7.834815 2.983042 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233252 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255194 9.944588 4.298688 5.638625 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394373 4.115342 2.358425 4.140094 4.557673 21 C 5.884000 3.516147 5.730086 4.167395 1.340768 22 C 1.712529 6.013765 10.143941 5.040219 5.810423 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623806 11.078840 5.079814 6.603823 25 C 7.016581 5.125606 6.190771 3.986439 2.087555 26 C 4.702765 8.726347 12.394303 6.453841 7.753079 27 C 4.966844 8.027544 10.984720 4.782833 6.664800 28 C 6.077139 9.994843 13.481765 7.370019 8.774280 29 C 6.285550 9.388474 12.191971 5.954148 7.825376 30 C 6.759511 10.294927 13.392418 7.157994 8.808837 31 C 8.184059 11.681288 14.638995 8.382220 10.048898 32 H 2.797432 2.360922 6.092899 3.311163 4.052530 33 H 3.241592 3.883418 7.410409 2.565924 2.075255 34 H 3.293324 2.292751 6.379813 3.357263 2.058590 35 H 4.400727 4.958613 6.931764 2.533446 5.181144 36 H 4.822404 3.917925 5.456445 3.125659 5.120326 37 H 3.893451 4.631727 7.088363 3.854999 5.911124 38 H 5.145164 4.566462 6.340630 0.976646 2.465612 39 H 6.426972 4.495221 4.501525 2.331780 3.832904 40 H 6.972900 2.577328 2.611570 5.841835 5.044319 41 H 8.347079 5.199730 2.601008 4.762145 5.369176 42 H 5.780783 3.093187 5.749174 4.832932 2.128633 43 H 2.449400 6.824889 11.106590 6.073524 6.613364 44 H 7.958270 6.126309 6.627499 4.578610 3.128740 45 H 4.435313 8.713663 12.651276 6.959323 8.009141 46 H 4.893347 7.393267 10.047548 3.846622 5.986729 47 H 6.780769 10.862222 14.484346 8.413372 9.692512 48 H 7.109453 9.856416 12.292754 6.110999 8.123502 6 7 8 9 10 6 N 0.000000 7 N 5.117051 0.000000 8 N 6.985183 2.255322 0.000000 9 N 7.602970 10.708986 12.825004 0.000000 10 C 3.191193 2.945110 4.383095 10.308059 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556551 12 C 3.571876 2.419616 3.596777 10.385149 1.549792 13 C 4.631423 3.311419 4.125840 11.733438 1.531781 14 C 3.005306 5.365019 6.865233 10.069488 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501103 4.152255 4.297838 12.858913 2.570165 17 C 5.440792 3.592189 4.418238 12.085032 2.544930 18 C 1.375824 5.982561 7.793650 6.859205 4.382381 19 C 6.832219 5.042112 4.744791 14.146635 3.860735 20 C 6.783141 4.579430 4.853508 13.434332 3.840033 21 C 6.065426 2.199277 1.324117 12.360765 3.507281 22 C 2.314956 6.420919 7.943066 7.768021 4.753066 23 C 7.360813 5.196057 4.986825 14.384266 4.326840 24 C 2.448983 6.709301 8.678299 5.391741 5.484772 25 C 6.430920 1.323533 1.353615 11.832938 4.039374 26 C 3.734764 7.909830 9.799190 4.832231 6.781705 27 C 2.828005 6.495709 8.631865 4.832480 5.530434 28 C 4.870183 8.771806 10.742995 3.509818 7.876693 29 C 4.212114 7.515824 9.685680 3.509869 6.824013 30 C 5.063484 8.598207 10.693648 2.592091 7.897695 31 C 6.457880 9.732849 11.845657 1.163535 9.213927 32 H 3.327939 4.925409 5.933544 10.929997 2.141520 33 H 2.999291 2.717540 4.209053 9.418412 2.165571 34 H 4.022737 3.298841 3.917529 11.048331 2.202771 35 H 2.764373 5.292316 7.051413 9.268753 2.819080 36 H 4.039511 5.460190 6.747536 11.021566 2.763150 37 H 3.252155 6.374538 7.830156 10.137808 3.497059 38 H 3.752348 1.945283 4.033723 9.615216 1.929745 39 H 5.199040 3.496122 4.751788 11.357861 2.709179 40 H 7.576643 5.867181 5.274225 15.005310 4.724261 41 H 7.518819 5.168794 5.456924 13.820748 4.711589 42 H 6.403046 3.227062 2.154179 12.973127 3.908244 43 H 3.358837 7.255797 8.682535 7.738174 5.766165 44 H 7.142372 2.102567 2.149672 12.020057 4.873403 45 H 4.093859 8.330780 10.071744 5.636195 7.082060 46 H 2.452293 5.728034 7.917240 5.653431 4.738470 47 H 5.836963 9.733124 11.645959 3.491050 8.862079 48 H 4.845911 7.644492 9.863652 3.491083 7.148687 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892028 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827791 4.486793 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403993 5.861182 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851630 5.829163 20 C 4.740688 4.792128 2.440265 4.674930 6.151900 21 C 4.803756 2.523866 3.402058 5.991563 5.401023 22 C 3.912916 4.503721 6.154437 4.781117 2.437232 23 C 5.074299 5.062672 2.795197 5.183402 6.522050 24 C 4.924530 5.527609 6.982574 5.318034 3.578027 25 C 5.570235 3.465695 4.006467 6.469735 6.135879 26 C 6.153960 6.680176 8.288255 6.583069 4.722115 27 C 5.200638 5.763029 6.971256 5.365772 4.115762 28 C 7.344213 7.806962 9.382601 7.655721 5.970263 29 C 6.562247 7.035178 8.236691 6.632470 5.501280 30 C 7.522310 7.964429 9.362818 7.679857 6.298498 31 C 8.895473 9.287150 10.656589 8.982935 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617989 34 H 2.745414 1.088793 2.861042 4.219342 3.076898 35 H 2.163962 4.187654 3.522282 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786057 3.728875 39 H 3.745913 3.881396 2.131157 3.614596 4.907355 40 H 5.161783 5.049963 3.426966 5.636454 6.479495 41 H 5.623864 5.704642 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711517 6.238388 5.568260 43 H 4.949662 5.364073 7.153253 5.830695 3.498206 44 H 6.419489 4.448443 4.798525 7.183222 6.978369 45 H 6.339647 6.867047 8.569993 6.883377 4.849155 46 H 4.546925 5.148272 6.111349 4.615954 3.708979 47 H 8.285551 8.718874 10.374730 8.627695 6.868256 48 H 7.027537 7.462797 8.476356 6.967879 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620441 6.751668 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090479 6.840307 4.147258 4.709980 22 C 6.648505 7.243156 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880879 7.709710 1.467739 9.232350 9.085538 25 C 4.602854 4.080717 7.279526 5.198141 4.728731 26 C 9.106614 9.076538 2.508201 10.473383 10.449398 27 C 8.053424 7.460775 2.478558 9.350508 8.835492 28 C 10.292959 10.057100 3.777476 11.649484 11.440003 29 C 9.369713 8.619470 3.758539 10.646533 9.979853 30 C 10.414128 9.856158 4.267155 11.731508 11.230773 31 C 11.753716 11.065003 5.695684 13.054162 12.426689 32 H 2.755102 3.856964 4.315350 3.989151 4.830247 33 H 4.123338 4.468701 3.612741 5.446804 5.718627 34 H 2.909168 4.161242 4.713614 4.189131 5.156045 35 H 4.550918 3.809535 4.075187 5.572610 4.968506 36 H 3.362235 2.986496 5.339826 4.149043 3.837181 37 H 4.552827 4.616813 4.323548 5.521910 5.572781 38 H 3.982394 2.866211 4.858417 5.029624 4.178670 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651537 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347963 4.591128 7.109866 3.980627 5.090040 43 H 7.567309 8.279007 2.219687 8.921907 9.548428 44 H 5.483621 4.605686 7.994918 5.958342 5.140057 45 H 9.245785 9.484207 2.740926 10.618021 10.833709 46 H 7.274579 6.488001 2.666022 8.525463 7.850857 47 H 11.234323 11.094271 4.655302 12.600676 12.476551 48 H 9.697004 8.688891 4.628180 10.915248 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711892 8.835076 0.000000 24 C 7.860184 2.536349 9.745356 0.000000 25 C 2.089819 7.649745 5.229716 8.000257 0.000000 26 C 8.956386 3.029934 11.059105 1.403614 9.169586 27 C 7.983128 3.768193 9.669888 1.403619 7.768508 28 C 10.003410 4.411562 12.148239 2.425141 10.004783 29 C 9.138983 4.951279 10.892416 2.426003 8.732976 30 C 10.088566 5.212550 12.075853 2.799651 9.808873 31 C 11.323906 6.617403 13.335199 4.228206 10.894728 32 H 4.797844 4.233772 4.857106 5.688929 5.924604 33 H 3.247296 3.775273 6.101368 4.631233 3.889945 34 H 2.645779 4.497509 5.139778 5.981683 4.132600 35 H 6.304800 4.871530 5.719366 4.864120 6.452124 36 H 5.961841 5.803185 4.322956 6.375275 6.415485 37 H 6.876181 4.697762 5.948908 5.370411 7.496878 38 H 3.671118 5.579699 5.075997 5.536519 3.129239 39 H 4.554460 7.206530 3.375028 7.309973 4.103389 40 H 4.637616 8.530734 2.164087 9.965431 5.932721 41 H 5.520019 9.390064 2.146722 9.746111 5.204141 42 H 1.080769 6.922510 4.803404 8.247747 3.149717 43 H 7.584388 1.081201 9.807965 2.945853 8.443415 44 H 3.135163 8.478643 5.778292 8.578857 1.081215 45 H 9.135393 2.738639 11.322595 2.164555 9.573082 46 H 7.325070 4.028995 8.748642 2.148144 7.001235 47 H 10.886288 5.076644 13.148504 3.409853 10.947123 48 H 9.441286 5.892839 11.027364 3.411068 8.806432 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428556 32 H 6.810330 6.134396 8.076452 7.512757 8.386289 33 H 5.731795 4.911056 6.825697 6.150303 7.008189 34 H 7.024733 6.428046 8.244548 7.740911 8.563100 35 H 6.187772 4.660812 7.125643 5.841447 6.979757 36 H 7.661129 6.340343 8.715501 7.574375 8.680348 37 H 6.510392 5.573813 7.606920 6.818078 7.743794 38 H 6.874860 5.163811 7.721992 6.239821 7.448444 39 H 8.704062 6.881570 9.575424 7.946319 9.241485 40 H 11.149969 10.190622 12.375468 11.514691 12.545631 41 H 11.133065 9.363934 12.047896 10.426389 11.729322 42 H 9.279292 8.531077 10.408248 9.744878 10.622477 43 H 2.927582 4.311142 4.259460 5.312237 5.292633 44 H 9.750861 8.196752 10.477771 9.042729 10.155894 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323057 3.301017 0.000000 34 H 9.926045 2.578045 1.778475 0.000000 35 H 8.219016 3.061664 4.289492 4.727677 0.000000 36 H 9.955258 2.501203 4.743092 4.520061 1.775665 37 H 9.049658 2.483879 4.905980 4.855764 1.774301 38 H 8.613628 4.033235 2.566672 3.473943 3.486924 39 H 10.381234 4.310301 4.507692 4.621309 3.490966 40 H 13.895277 4.521077 6.125993 4.662535 6.452681 41 H 12.859437 5.808498 6.569964 6.159498 5.525945 42 H 11.905639 4.726896 3.641063 2.544244 6.711926 43 H 6.626658 5.172335 4.590753 5.263000 5.934248 44 H 11.147424 6.857701 4.779904 5.184215 7.047455 45 H 4.583086 6.842660 5.943484 7.047656 6.647604 46 H 4.597652 5.563021 4.412857 5.915785 3.817491 47 H 2.673696 8.957245 7.720619 9.090493 8.141758 48 H 2.673387 8.041583 6.636951 8.267065 6.066401 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133830 4.672216 2.394669 0.000000 40 H 4.961204 6.180784 6.006826 4.954205 0.000000 41 H 4.505163 6.274352 4.731615 2.501101 4.303187 42 H 6.195800 7.016086 4.496713 5.224892 4.234245 43 H 6.849197 5.674907 6.556675 8.261232 9.376032 44 H 7.091666 8.242645 3.647985 4.460059 6.724187 45 H 7.970134 6.712345 7.409580 9.223230 11.207135 46 H 5.513675 4.974435 4.242852 5.854031 9.416254 47 H 9.700408 8.515544 8.757532 10.637820 13.290356 48 H 7.821876 7.237655 6.324729 7.910417 11.839938 41 42 43 44 45 41 H 0.000000 42 H 5.989798 0.000000 43 H 10.432957 7.587128 0.000000 44 H 5.409294 4.166864 9.274835 0.000000 45 H 11.589696 9.337804 2.281263 10.236721 0.000000 46 H 8.334647 7.935647 4.777571 7.400962 4.298872 47 H 13.105054 11.246538 4.716192 11.429271 2.459457 48 H 10.351875 10.136270 6.332077 8.995861 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1770792405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228203530 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001250 -0.000001731 -0.000001401 2 9 0.000000845 -0.000001199 0.000001001 3 9 -0.000000655 0.000000887 0.000002693 4 8 -0.000000552 0.000000782 0.000000594 5 7 0.000000484 -0.000000549 0.000002227 6 7 0.000000140 -0.000000160 -0.000001369 7 7 -0.000000257 0.000000189 0.000002706 8 7 0.000000278 -0.000000398 0.000003980 9 7 -0.000000783 0.000001246 -0.000003404 10 6 -0.000000017 0.000000053 0.000000563 11 6 0.000000189 -0.000000221 -0.000000564 12 6 0.000000475 -0.000000726 0.000001192 13 6 -0.000000174 0.000000260 0.000001165 14 6 -0.000000378 0.000000557 -0.000001257 15 6 0.000000432 -0.000000625 -0.000001159 16 6 0.000000241 -0.000000385 0.000001418 17 6 -0.000000856 0.000001116 0.000001434 18 6 0.000000560 -0.000000687 -0.000001823 19 6 0.000000076 -0.000000173 0.000001844 20 6 -0.000000991 0.000001333 0.000002023 21 6 0.000000559 -0.000000910 0.000003200 22 6 0.000001166 -0.000001563 -0.000001976 23 6 -0.000000527 0.000000692 0.000002143 24 6 0.000000204 -0.000000303 -0.000002203 25 6 -0.000000194 0.000000167 0.000003752 26 6 0.000000582 -0.000000766 -0.000002823 27 6 -0.000000357 0.000000576 -0.000001880 28 6 0.000000340 -0.000000373 -0.000003130 29 6 -0.000000665 0.000000979 -0.000002214 30 6 -0.000000290 0.000000491 -0.000002803 31 6 -0.000000661 0.000000870 -0.000003105 32 1 0.000000521 -0.000000731 -0.000000582 33 1 0.000000559 -0.000000813 0.000000879 34 1 0.000000938 -0.000001355 0.000001128 35 1 -0.000000734 0.000001073 -0.000001324 36 1 -0.000000592 0.000000838 -0.000000896 37 1 -0.000000219 0.000000357 -0.000002082 38 1 -0.000000606 0.000000809 0.000001288 39 1 -0.000001167 0.000001611 0.000001339 40 1 0.000000451 -0.000000681 0.000001999 41 1 -0.000001454 0.000002000 0.000002292 42 1 0.000001013 -0.000001544 0.000003143 43 1 0.000001532 -0.000002113 -0.000002207 44 1 -0.000000582 0.000000709 0.000004246 45 1 0.000001074 -0.000001434 -0.000003041 46 1 -0.000000637 0.000000940 -0.000001439 47 1 0.000000575 -0.000000740 -0.000003591 48 1 -0.000001133 0.000001646 -0.000001978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004246 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000017 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= -3.23D-11 DEPred=-3.56D-11 R= 9.08D-01 Trust test= 9.08D-01 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-3.13391847D-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= 1.87190243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 -0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 -0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 -0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 -0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 -0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 -0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 -0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 0.00000 0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00000 -0.00000 3.12621 D5 -2.85312 -0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 0.00000 0.00000 0.00000 0.00000 3.00616 D9 0.01312 0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01163 0.00000 0.00000 0.00000 0.00000 -1.01163 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0.00783 0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12118 -0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.397764D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632925 2.627159 2 9 0 -3.562641 -1.018300 1.751373 3 9 0 -6.953618 -0.906254 -1.480883 4 8 0 -0.769909 0.275705 -1.203494 5 7 0 -2.138935 1.986192 0.764073 6 7 0 1.556363 -1.068369 0.257617 7 7 0 -1.855378 2.696714 -0.349262 8 7 0 -3.726545 3.486160 0.631546 9 7 0 8.613719 0.927777 -1.745953 10 6 0 -1.497854 -0.216112 -0.101702 11 6 0 -0.873061 -1.582480 0.305144 12 6 0 -1.381964 0.793745 1.068175 13 6 0 -2.971753 -0.418650 -0.466330 14 6 0 -0.802273 -2.536193 -0.888774 15 6 0 0.489347 -1.405877 0.914313 16 6 0 -3.934341 -0.803528 0.467702 17 6 0 -3.417783 -0.208115 -1.772174 18 6 0 2.655956 -0.964153 1.077936 19 6 0 -5.274488 -0.974047 0.158766 20 6 0 -4.752334 -0.368044 -2.134221 21 6 0 -3.261074 2.458892 1.325336 22 6 0 2.411909 -1.233588 2.402323 23 6 0 -5.660341 -0.748619 -1.156068 24 6 0 3.943100 -0.572114 0.491571 25 6 0 -2.836256 3.584666 -0.383321 26 6 0 5.139614 -0.645046 1.221754 27 6 0 3.982974 -0.109280 -0.832945 28 6 0 6.342531 -0.258830 0.652483 29 6 0 5.180506 0.278096 -1.414067 30 6 0 6.367933 0.206279 -0.671326 31 6 0 7.605668 0.603753 -1.263607 32 1 0 -1.531022 -2.008844 1.069245 33 1 0 -0.331473 1.063783 1.198729 34 1 0 -1.765588 0.383497 2.000912 35 1 0 -0.133809 -2.135207 -1.652081 36 1 0 -1.794023 -2.674819 -1.327279 37 1 0 -0.424458 -3.511211 -0.570286 38 1 0 -0.985479 1.225348 -1.277959 39 1 0 -2.686377 0.083314 -2.517774 40 1 0 -5.988713 -1.269650 0.918534 41 1 0 -5.088775 -0.202658 -3.151976 42 1 0 -3.687185 2.036026 2.224044 43 1 0 3.095208 -1.209231 3.239881 44 1 0 -2.900717 4.328099 -1.165739 45 1 0 5.137245 -1.017453 2.241139 46 1 0 3.057526 -0.055951 -1.396248 47 1 0 7.264159 -0.319582 1.222247 48 1 0 5.204167 0.637901 -2.437756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545660 4.266737 6.301764 0.000000 5 N 4.998358 3.468238 6.048739 2.944710 0.000000 6 N 2.562172 5.332731 8.687257 3.058255 4.821003 7 N 5.869811 4.596602 6.344604 2.787336 1.350837 8 N 7.094581 4.644463 5.845481 4.734564 2.188144 9 N 9.345230 12.817264 15.677241 9.421886 11.092341 10 C 3.815790 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395722 3.814246 12 C 3.593751 2.916440 6.358539 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826790 14 C 3.952736 4.110232 6.391114 2.829640 4.997052 15 C 1.749183 4.155658 7.834815 2.983044 4.293783 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233253 3.618393 3.615851 2.751129 3.589288 18 C 2.536736 6.255190 9.944588 4.298689 5.638619 19 C 6.554717 2.338541 2.347876 4.869175 4.354435 20 C 7.394373 4.115342 2.358425 4.140093 4.557674 21 C 5.884006 3.516150 5.730091 4.167396 1.340768 22 C 1.712529 6.013762 10.143941 5.040223 5.810424 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623800 11.078839 5.079813 6.603812 25 C 7.016589 5.125607 6.190773 3.986439 2.087555 26 C 4.702764 8.726343 12.394303 6.453842 7.753074 27 C 4.966843 8.027536 10.984718 4.782826 6.664776 28 C 6.077139 9.994838 13.481765 7.370019 8.774271 29 C 6.285550 9.388465 12.191969 5.954141 7.825350 30 C 6.759511 10.294920 13.392417 7.157990 8.808818 31 C 8.184058 11.681280 14.638994 8.382215 10.048876 32 H 2.797431 2.360922 6.092898 3.311163 4.052531 33 H 3.241600 3.883418 7.410409 2.565924 2.075255 34 H 3.293330 2.292750 6.379813 3.357263 2.058590 35 H 4.400723 4.958616 6.931769 2.533446 5.181144 36 H 4.822401 3.917929 5.456449 3.125656 5.120327 37 H 3.893445 4.631728 7.088365 3.854999 5.911124 38 H 5.145172 4.566462 6.340630 0.976647 2.465611 39 H 6.426975 4.495221 4.501525 2.331780 3.832905 40 H 6.972898 2.577328 2.611570 5.841835 5.044320 41 H 8.347080 5.199730 2.601008 4.762144 5.369177 42 H 5.780788 3.093192 5.749181 4.832934 2.128633 43 H 2.449400 6.824886 11.106589 6.073529 6.613366 44 H 7.958278 6.126310 6.627501 4.578610 3.128740 45 H 4.435313 8.713661 12.651276 6.959327 8.009145 46 H 4.893346 7.393257 10.047547 3.846611 5.986697 47 H 6.780769 10.862219 14.484346 8.413373 9.692507 48 H 7.109452 9.856406 12.292752 6.110988 8.123468 6 7 8 9 10 6 N 0.000000 7 N 5.117043 0.000000 8 N 6.985176 2.255322 0.000000 9 N 7.602970 10.708962 12.824973 0.000000 10 C 3.191190 2.945109 4.383097 10.308052 0.000000 11 C 2.483680 4.438998 5.825807 10.025337 1.556551 12 C 3.571868 2.419616 3.596777 10.385131 1.549792 13 C 4.631421 3.311419 4.125844 11.733433 1.531781 14 C 3.005309 5.365018 6.865237 10.069496 2.546780 15 C 1.297568 4.891381 6.464188 8.861623 2.529189 16 C 5.501101 4.152255 4.297843 12.858907 2.570165 17 C 5.440792 3.592189 4.418243 12.085030 2.544930 18 C 1.375824 5.982556 7.793643 6.859204 4.382380 19 C 6.832217 5.042112 4.744796 14.146631 3.860735 20 C 6.783141 4.579430 4.853514 13.434332 3.840033 21 C 6.065418 2.199277 1.324118 12.360738 3.507283 22 C 2.314956 6.420922 7.943066 7.768020 4.753067 23 C 7.360812 5.196056 4.986831 14.384264 4.326840 24 C 2.448983 6.709291 8.678285 5.391741 5.484769 25 C 6.430913 1.323533 1.353615 11.832910 4.039374 26 C 3.734763 7.909827 9.799183 4.832231 6.781704 27 C 2.828006 6.495684 8.631837 4.832480 5.530425 28 C 4.870183 8.771798 10.742983 3.509818 7.876691 29 C 4.212115 7.515796 9.685648 3.509869 6.824004 30 C 5.063484 8.598189 10.693624 2.592090 7.897689 31 C 6.457880 9.732827 11.845630 1.163535 9.213920 32 H 3.327939 4.925409 5.933547 10.929998 2.141520 33 H 2.999281 2.717541 4.209053 9.418392 2.165571 34 H 4.022729 3.298841 3.917529 11.048314 2.202771 35 H 2.764375 5.292315 7.051416 9.268761 2.819081 36 H 4.039513 5.460188 6.747541 11.021573 2.763149 37 H 3.252161 6.374537 7.830158 10.137822 3.497059 38 H 3.752345 1.945282 4.033724 9.615205 1.929745 39 H 5.199040 3.496122 4.751792 11.357860 2.709178 40 H 7.576642 5.867181 5.274229 15.005305 4.724261 41 H 7.518819 5.168793 5.456930 13.820750 4.711589 42 H 6.403038 3.227062 2.154179 12.973100 3.908247 43 H 3.358837 7.255802 8.682536 7.738172 5.766167 44 H 7.142365 2.102566 2.149672 12.020028 4.873403 45 H 4.093857 8.330786 10.071748 5.636195 7.082061 46 H 2.452295 5.727999 7.917205 5.653431 4.738459 47 H 5.836963 9.733121 11.645952 3.491050 8.862078 48 H 4.845913 7.644455 9.863611 3.491083 7.148676 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060896 0.000000 15 C 1.502808 2.892026 3.854868 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827794 4.486792 17 C 3.560863 3.635363 1.395886 3.611264 4.890554 18 C 3.665174 4.403987 5.861181 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851633 5.829162 20 C 4.740688 4.792128 2.440265 4.674932 6.151901 21 C 4.803758 2.523866 3.402062 5.991565 5.401022 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074300 5.062672 2.795197 5.183405 6.522050 24 C 4.924530 5.527599 6.982572 5.318038 3.578027 25 C 5.570235 3.465695 4.006469 6.469736 6.135879 26 C 6.153960 6.680171 8.288254 6.583069 4.722115 27 C 5.200639 5.763009 6.971251 5.365782 4.115763 28 C 7.344213 7.806954 9.382599 7.655722 5.970262 29 C 6.562248 7.035157 8.236685 6.632481 5.501281 30 C 7.522310 7.964414 9.362815 7.679863 6.298498 31 C 8.895474 9.287133 10.656585 8.982942 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187976 2.617987 34 H 2.745414 1.088793 2.861041 4.219342 3.076896 35 H 2.163962 4.187654 3.522285 1.090995 2.739822 36 H 2.169374 4.235438 2.686741 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728876 39 H 3.745912 3.881396 2.131157 3.614596 4.907356 40 H 5.161783 5.049963 3.426966 5.636457 6.479494 41 H 5.623864 5.704643 3.426534 5.379737 7.006989 42 H 4.969412 2.862401 3.711522 6.238392 5.568259 43 H 4.949662 5.364074 7.153253 5.830693 3.498206 44 H 6.419489 4.448443 4.798526 7.183222 6.978369 45 H 6.339645 6.867050 8.569994 6.883371 4.849154 46 H 4.546927 5.148246 6.111342 4.615970 3.708980 47 H 8.285550 8.718869 10.374729 8.627694 6.868256 48 H 7.027538 7.462772 8.476349 6.967894 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620439 6.751669 0.000000 19 C 1.385825 2.786133 7.983540 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439798 4.090483 6.840299 4.147263 4.709985 22 C 6.648504 7.243158 1.373373 8.011343 8.523836 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880876 7.709710 1.467739 9.232347 9.085538 25 C 4.602856 4.080720 7.279521 5.198143 4.728734 26 C 9.106612 9.076539 2.508201 10.473381 10.449399 27 C 8.053418 7.460772 2.478558 9.350504 8.835491 28 C 10.292956 10.057100 3.777476 11.649482 11.440004 29 C 9.369707 8.619467 3.758539 10.646528 9.979852 30 C 10.414123 9.856157 4.267154 11.731505 11.230773 31 C 11.753710 11.065001 5.695683 13.054158 12.426689 32 H 2.755101 3.856962 4.315350 3.989150 4.830245 33 H 4.123337 4.468702 3.612734 5.446803 5.718627 34 H 2.909167 4.161242 4.713607 4.189130 5.156044 35 H 4.550922 3.809539 4.075188 5.572615 4.968510 36 H 3.362239 2.986496 5.339827 4.149047 3.837183 37 H 4.552828 4.616814 4.323551 5.521912 5.572782 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524328 3.870426 2.149190 40 H 2.154289 3.869942 8.651534 1.083857 3.414797 41 H 3.846536 2.167049 8.857365 3.404489 1.084607 42 H 3.347969 4.591134 7.109857 3.980634 5.090046 43 H 7.567307 8.279009 2.219687 8.921906 9.548429 44 H 5.483622 4.605688 7.994913 5.958343 5.140059 45 H 9.245784 9.484209 2.740926 10.618020 10.833711 46 H 7.274572 6.487997 2.666023 8.525458 7.850855 47 H 11.234320 11.094272 4.655301 12.600674 12.476552 48 H 9.696997 8.688887 4.628180 10.915242 10.011792 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711897 8.835076 0.000000 24 C 7.860171 2.536349 9.745355 0.000000 25 C 2.089819 7.649746 5.229718 8.000245 0.000000 26 C 8.956379 3.029934 11.059105 1.403614 9.169582 27 C 7.983102 3.768192 9.669886 1.403619 7.768481 28 C 10.003398 4.411562 12.148238 2.425141 10.004773 29 C 9.138954 4.951277 10.892414 2.426002 8.732945 30 C 10.088544 5.212549 12.075852 2.799651 9.808851 31 C 11.323880 6.617402 13.335197 4.228206 10.894702 32 H 4.797846 4.233772 4.857104 5.688929 5.924605 33 H 3.247295 3.775275 6.101369 4.631220 3.889945 34 H 2.645779 4.497508 5.139777 5.981673 4.132600 35 H 6.304803 4.871528 5.719371 4.864123 6.452125 36 H 5.961845 5.803184 4.322959 6.375278 6.415486 37 H 6.876184 4.697760 5.948909 5.370419 7.496879 38 H 3.671118 5.579704 5.075996 5.536515 3.129239 39 H 4.554464 7.206533 3.375028 7.309974 4.103391 40 H 4.637621 8.530732 2.164087 9.965428 5.932722 41 H 5.520024 9.390065 2.146722 9.746112 5.204144 42 H 1.080769 6.922507 4.803410 8.247733 3.149717 43 H 7.584388 1.081201 9.807965 2.945852 8.443418 44 H 3.135163 8.478645 5.778294 8.578846 1.081215 45 H 9.135395 2.738640 11.322594 2.164555 9.573088 46 H 7.325037 4.028994 8.748639 2.148144 7.001199 47 H 10.886280 5.076644 13.148504 3.409853 10.947118 48 H 9.441249 5.892838 11.027361 3.411068 8.806392 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430889 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810330 6.134397 8.076452 7.512759 8.386290 33 H 5.731790 4.911031 6.825688 6.150278 7.008171 34 H 7.024728 6.428027 8.244540 7.740892 8.563085 35 H 6.187770 4.660823 7.125643 5.841458 6.979763 36 H 7.661128 6.340351 8.715502 7.574384 8.680353 37 H 6.510393 5.573830 7.606924 6.818096 7.743806 38 H 6.874861 5.163797 7.721990 6.239807 7.448435 39 H 8.704064 6.881569 9.575426 7.946318 9.241485 40 H 11.149966 10.190617 12.375464 11.514686 12.545626 41 H 11.133067 9.363935 12.047897 10.426389 11.729324 42 H 9.279284 8.531052 10.408235 9.744850 10.622455 43 H 2.927582 4.311140 4.259460 5.312235 5.292631 44 H 9.750858 8.196724 10.477761 9.042697 10.155872 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323037 3.301018 0.000000 34 H 9.926029 2.578046 1.778475 0.000000 35 H 8.219023 3.061664 4.289489 4.727677 0.000000 36 H 9.955265 2.501204 4.743091 4.520062 1.775665 37 H 9.049672 2.483879 4.905979 4.855763 1.774301 38 H 8.613617 4.033235 2.566673 3.473943 3.486924 39 H 10.381233 4.310299 4.507692 4.621308 3.490969 40 H 13.895272 4.521076 6.125992 4.662534 6.452685 41 H 12.859438 5.808496 6.569964 6.159498 5.525950 42 H 11.905614 4.726899 3.641062 2.544244 6.711930 43 H 6.626656 5.172335 4.590756 5.263000 5.934246 44 H 11.147397 6.857702 4.779904 5.184215 7.047456 45 H 4.583086 6.842658 5.943487 7.047657 6.647597 46 H 4.597652 5.563023 4.412825 5.915762 3.817510 47 H 2.673696 8.957244 7.720614 9.090488 8.141756 48 H 2.673387 8.041585 6.636920 8.267042 6.066416 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983401 4.821881 0.000000 39 H 3.133827 4.672216 2.394669 0.000000 40 H 4.961210 6.180786 6.006825 4.954205 0.000000 41 H 4.505163 6.274353 4.731615 2.501101 4.303187 42 H 6.195807 7.016089 4.496714 5.224896 4.234251 43 H 6.849196 5.674905 6.556681 8.261235 9.376030 44 H 7.091667 8.242646 3.647985 4.460061 6.724188 45 H 7.970128 6.712338 7.409586 9.223232 11.207133 46 H 5.513688 4.974460 4.242831 5.854028 9.416248 47 H 9.700407 8.515545 8.757532 10.637822 13.290353 48 H 7.821889 7.237679 6.324709 7.910415 11.839933 41 42 43 44 45 41 H 0.000000 42 H 5.989805 0.000000 43 H 10.432959 7.587125 0.000000 44 H 5.409297 4.166864 9.274839 0.000000 45 H 11.589697 9.337804 2.281266 10.236727 0.000000 46 H 8.334647 7.935616 4.777569 7.400925 4.298872 47 H 13.105056 11.246529 4.716193 11.429266 2.459457 48 H 10.351875 10.136235 6.332075 8.995818 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772717585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230128834 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3131. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3454 3297. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3131. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2812 2471. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001298 -0.000001709 -0.000001312 2 9 0.000000856 -0.000001211 0.000001054 3 9 -0.000000677 0.000000887 0.000002675 4 8 -0.000000513 0.000000769 0.000000636 5 7 0.000000252 -0.000000458 0.000002432 6 7 0.000000080 -0.000000181 -0.000001435 7 7 -0.000000151 0.000000206 0.000002667 8 7 0.000000274 -0.000000593 0.000004186 9 7 -0.000000821 0.000001217 -0.000003388 10 6 -0.000000117 0.000000075 0.000000507 11 6 0.000000159 -0.000000300 -0.000000644 12 6 0.000000502 -0.000000776 0.000001216 13 6 -0.000000260 0.000000223 0.000001209 14 6 -0.000000392 0.000000614 -0.000001245 15 6 0.000000493 -0.000000602 -0.000001214 16 6 0.000000265 -0.000000322 0.000001175 17 6 -0.000000752 0.000001110 0.000001560 18 6 0.000000560 -0.000000674 -0.000001830 19 6 0.000000106 -0.000000178 0.000001854 20 6 -0.000000955 0.000001356 0.000001981 21 6 0.000000553 -0.000000933 0.000003160 22 6 0.000001095 -0.000001591 -0.000001897 23 6 -0.000000560 0.000000643 0.000002277 24 6 0.000000232 -0.000000287 -0.000002196 25 6 -0.000000150 0.000000261 0.000003579 26 6 0.000000588 -0.000000758 -0.000002775 27 6 -0.000000365 0.000000558 -0.000001911 28 6 0.000000342 -0.000000325 -0.000003205 29 6 -0.000000588 0.000000974 -0.000002207 30 6 -0.000000282 0.000000494 -0.000002805 31 6 -0.000000644 0.000000878 -0.000003108 32 1 0.000000533 -0.000000732 -0.000000574 33 1 0.000000574 -0.000000814 0.000000877 34 1 0.000000965 -0.000001322 0.000001107 35 1 -0.000000746 0.000001063 -0.000001312 36 1 -0.000000571 0.000000840 -0.000000884 37 1 -0.000000214 0.000000353 -0.000002084 38 1 -0.000000605 0.000000803 0.000001284 39 1 -0.000001195 0.000001612 0.000001327 40 1 0.000000455 -0.000000683 0.000001987 41 1 -0.000001469 0.000002008 0.000002260 42 1 0.000001071 -0.000001509 0.000003039 43 1 0.000001523 -0.000002121 -0.000002208 44 1 -0.000000592 0.000000743 0.000004221 45 1 0.000001075 -0.000001421 -0.000003046 46 1 -0.000000661 0.000000926 -0.000001445 47 1 0.000000574 -0.000000738 -0.000003572 48 1 -0.000001144 0.000001626 -0.000001975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004221 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000028 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 2.14D-11 DEPred=-1.40D-12 R=-1.53D+01 Trust test=-1.53D+01 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.38354650D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 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D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-8.728393D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632893 2.627163 2 9 0 -3.562647 -1.018317 1.751364 3 9 0 -6.953607 -0.906266 -1.480909 4 8 0 -0.769907 0.275731 -1.203476 5 7 0 -2.138956 1.986192 0.764097 6 7 0 1.556369 -1.068363 0.257616 7 7 0 -1.855396 2.696728 -0.349228 8 7 0 -3.726584 3.486141 0.631567 9 7 0 8.613736 0.927717 -1.745977 10 6 0 -1.497856 -0.216100 -0.101694 11 6 0 -0.873056 -1.582468 0.305144 12 6 0 -1.381978 0.793748 1.068193 13 6 0 -2.971751 -0.418644 -0.466331 14 6 0 -0.802264 -2.536171 -0.888782 15 6 0 0.489351 -1.405862 0.914313 16 6 0 -3.934342 -0.803537 0.467692 17 6 0 -3.417775 -0.208100 -1.772176 18 6 0 2.655961 -0.964140 1.077936 19 6 0 -5.274486 -0.974062 0.158748 20 6 0 -4.752324 -0.368035 -2.134231 21 6 0 -3.261108 2.458872 1.325352 22 6 0 2.411911 -1.233561 2.402325 23 6 0 -5.660333 -0.748625 -1.156086 24 6 0 3.943107 -0.572113 0.491568 25 6 0 -2.836285 3.584668 -0.383289 26 6 0 5.139616 -0.645010 1.221763 27 6 0 3.982989 -0.109328 -0.832965 28 6 0 6.342535 -0.258809 0.652487 29 6 0 5.180524 0.278032 -1.414093 30 6 0 6.367946 0.206249 -0.671340 31 6 0 7.605683 0.603707 -1.263627 32 1 0 -1.531015 -2.008841 1.069242 33 1 0 -0.331489 1.063792 1.198753 34 1 0 -1.765602 0.383490 2.000926 35 1 0 -0.133805 -2.135176 -1.652087 36 1 0 -1.794014 -2.674802 -1.327285 37 1 0 -0.424442 -3.511189 -0.570301 38 1 0 -0.985482 1.225374 -1.277935 39 1 0 -2.686368 0.083341 -2.517770 40 1 0 -5.988713 -1.269677 0.918509 41 1 0 -5.088761 -0.202641 -3.151987 42 1 0 -3.687222 2.035992 2.224052 43 1 0 3.095208 -1.209200 3.239885 44 1 0 -2.900747 4.328108 -1.165701 45 1 0 5.137241 -1.017376 2.241163 46 1 0 3.057546 -0.056026 -1.396277 47 1 0 7.264159 -0.319534 1.222261 48 1 0 5.204191 0.637799 -2.437795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545644 4.266736 6.301765 0.000000 5 N 4.998340 3.468237 6.048738 2.944710 0.000000 6 N 2.562172 5.332739 8.687257 3.058257 4.821022 7 N 5.869790 4.596602 6.344606 2.787338 1.350837 8 N 7.094565 4.644455 5.845466 4.734560 2.188144 9 N 9.345232 12.817283 15.677242 9.421897 11.092395 10 C 3.815780 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373409 2.395721 3.814247 12 C 3.593734 2.916439 6.358540 2.409036 1.444788 13 C 4.998379 2.372116 4.137913 2.423563 2.826789 14 C 3.952745 4.110226 6.391105 2.829642 4.997052 15 C 1.749184 4.155663 7.834815 2.983038 4.293786 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233248 3.618393 3.615851 2.751130 3.589286 18 C 2.536737 6.255200 9.944589 4.298685 5.638633 19 C 6.554719 2.338541 2.347876 4.869175 4.354435 20 C 7.394371 4.115342 2.358425 4.140095 4.557673 21 C 5.883991 3.516142 5.730079 4.167393 1.340768 22 C 1.712529 6.013769 10.143942 5.040211 5.810421 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623813 11.078840 5.079814 6.603839 25 C 7.016570 5.125603 6.190767 3.986438 2.087555 26 C 4.702765 8.726352 12.394303 6.453837 7.753083 27 C 4.966844 8.027555 10.984721 4.782841 6.664835 28 C 6.077140 9.994849 13.481765 7.370018 8.774290 29 C 6.285551 9.388486 12.191971 5.954157 7.825414 30 C 6.759512 10.294937 13.392418 7.157998 8.808862 31 C 8.184060 11.681298 14.638995 8.382225 10.048926 32 H 2.797433 2.360922 6.092901 3.311163 4.052529 33 H 3.241579 3.883418 7.410409 2.565922 2.075255 34 H 3.293316 2.292753 6.379815 3.357263 2.058590 35 H 4.400732 4.958609 6.931755 2.533446 5.181144 36 H 4.822408 3.917918 5.456439 3.125663 5.120325 37 H 3.893461 4.631725 7.088359 3.855000 5.911124 38 H 5.145154 4.566462 6.340631 0.976646 2.465612 39 H 6.426968 4.495221 4.501525 2.331782 3.832904 40 H 6.972902 2.577328 2.611570 5.841835 5.044319 41 H 8.347077 5.199730 2.601008 4.762146 5.369176 42 H 5.780775 3.093179 5.749164 4.832928 2.128633 43 H 2.449399 6.824893 11.106590 6.073515 6.613359 44 H 7.958258 6.126307 6.627496 4.578610 3.128740 45 H 4.435313 8.713665 12.651276 6.959315 8.009132 46 H 4.893347 7.393281 10.047550 3.846639 5.986777 47 H 6.780769 10.862227 14.484345 8.413367 9.692515 48 H 7.109454 9.856430 12.292755 6.111013 8.123551 6 7 8 9 10 6 N 0.000000 7 N 5.117061 0.000000 8 N 6.985194 2.255322 0.000000 9 N 7.602970 10.709017 12.825044 0.000000 10 C 3.191197 2.945111 4.383092 10.308068 0.000000 11 C 2.483680 4.438999 5.825802 10.025335 1.556552 12 C 3.571887 2.419616 3.596776 10.385172 1.549792 13 C 4.631425 3.311420 4.125833 11.733443 1.531780 14 C 3.005302 5.365020 6.865228 10.069477 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501106 4.152256 4.297832 12.858920 2.570165 17 C 5.440792 3.592190 4.418230 12.085033 2.544930 18 C 1.375824 5.982566 7.793659 6.859205 4.382383 19 C 6.832221 5.042114 4.744783 14.146640 3.860734 20 C 6.783140 4.579432 4.853499 13.434332 3.840033 21 C 6.065437 2.199277 1.324117 12.360802 3.507278 22 C 2.314956 6.420913 7.943065 7.768022 4.753063 23 C 7.360813 5.196058 4.986816 14.384267 4.326840 24 C 2.448983 6.709314 8.678317 5.391741 5.484777 25 C 6.430930 1.323533 1.353615 11.832974 4.039372 26 C 3.734765 7.909831 9.799196 4.832231 6.781705 27 C 2.828003 6.495745 8.631905 4.832480 5.530445 28 C 4.870184 8.771813 10.743009 3.509818 7.876696 29 C 4.212112 7.515863 9.685724 3.509869 6.824024 30 C 5.063484 8.598232 10.693680 2.592090 7.897703 31 C 6.457879 9.732877 11.845694 1.163535 9.213935 32 H 3.327939 4.925409 5.933541 10.929996 2.141520 33 H 2.999305 2.717539 4.209055 9.418440 2.165571 34 H 4.022747 3.298842 3.917529 11.048354 2.202772 35 H 2.764370 5.292317 7.051407 9.268743 2.819079 36 H 4.039508 5.460192 6.747529 11.021556 2.763150 37 H 3.252147 6.374539 7.830151 10.137788 3.497059 38 H 3.752353 1.945284 4.033721 9.615230 1.929745 39 H 5.199039 3.496123 4.751780 11.357860 2.709179 40 H 7.576646 5.867183 5.274217 15.005317 4.724260 41 H 7.518817 5.168795 5.456915 13.820745 4.711589 42 H 6.403057 3.227062 2.154179 12.973164 3.908240 43 H 3.358837 7.255790 8.682534 7.738177 5.766162 44 H 7.142381 2.102567 2.149672 12.020095 4.873402 45 H 4.093862 8.330767 10.071736 5.636194 7.082057 46 H 2.452289 5.728086 7.917293 5.653432 4.738486 47 H 5.836964 9.733124 11.645965 3.491050 8.862079 48 H 4.845909 7.644545 9.863710 3.491083 7.148702 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060892 0.000000 15 C 1.502808 2.892030 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827787 4.486795 17 C 3.560863 3.635363 1.395886 3.611260 4.890552 18 C 3.665174 4.404000 5.861183 4.277685 2.217225 19 C 4.445691 4.370796 2.449857 4.851625 5.829163 20 C 4.740687 4.792128 2.440265 4.674926 6.151899 21 C 4.803754 2.523866 3.402052 5.991558 5.401025 22 C 3.912916 4.503719 6.154436 4.781119 2.437232 23 C 5.074299 5.062673 2.795197 5.183397 6.522050 24 C 4.924530 5.527622 6.982577 5.318030 3.578027 25 C 5.570234 3.465695 4.006464 6.469732 6.135879 26 C 6.153962 6.680179 8.288255 6.583072 4.722116 27 C 5.200636 5.763057 6.971263 5.365756 4.115761 28 C 7.344214 7.806971 9.382602 7.655720 5.970263 29 C 6.562245 7.035207 8.236698 6.632454 5.501279 30 C 7.522310 7.964449 9.362823 7.679848 6.298498 31 C 8.895472 9.287172 10.656594 8.982925 7.708695 32 H 1.094783 2.806549 2.638641 2.154765 2.114112 33 H 2.845088 1.092472 3.455590 4.187979 2.617991 34 H 2.745415 1.088793 2.861043 4.219342 3.076901 35 H 2.163962 4.187655 3.522277 1.090995 2.739824 36 H 2.169374 4.235438 2.686737 1.093193 3.442199 37 H 2.165092 4.704682 4.007921 1.093087 2.733405 38 H 3.225330 2.418228 2.703101 3.786057 3.728872 39 H 3.745913 3.881397 2.131158 3.614595 4.907353 40 H 5.161782 5.049964 3.426966 5.636449 6.479497 41 H 5.623863 5.704643 3.426534 5.379732 7.006987 42 H 4.969406 2.862399 3.711509 6.238381 5.568262 43 H 4.949662 5.364069 7.153251 5.830697 3.498206 44 H 6.419488 4.448443 4.798522 7.183220 6.978369 45 H 6.339651 6.867041 8.569991 6.883387 4.849158 46 H 4.546921 5.148311 6.111359 4.615930 3.708977 47 H 8.285552 8.718877 10.374729 8.627698 6.868257 48 H 7.027534 7.462834 8.476365 6.967857 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620444 6.751667 0.000000 19 C 1.385825 2.786133 7.983545 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439788 4.090472 6.840317 4.147251 4.709973 22 C 6.648507 7.243153 1.373373 8.011346 8.523833 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880883 7.709710 1.467739 9.232353 9.085537 25 C 4.602851 4.080713 7.279533 5.198138 4.728727 26 C 9.106616 9.076536 2.508201 10.473385 10.449396 27 C 8.053432 7.460777 2.478558 9.350513 8.835492 28 C 10.292962 10.057098 3.777476 11.649487 11.440001 29 C 9.369721 8.619472 3.758539 10.646539 9.979853 30 C 10.414134 9.856159 4.267155 11.731513 11.230772 31 C 11.753722 11.065003 5.695684 13.054166 12.426688 32 H 2.755104 3.856966 4.315350 3.989152 4.830249 33 H 4.123338 4.468701 3.612750 5.446804 5.718626 34 H 2.909170 4.161244 4.713622 4.189133 5.156047 35 H 4.550913 3.809528 4.075187 5.572603 4.968497 36 H 3.362228 2.986494 5.339825 4.149035 3.837178 37 H 4.552824 4.616812 4.323544 5.521907 5.572779 38 H 3.982394 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524324 3.870426 2.149189 40 H 2.154289 3.869942 8.651540 1.083857 3.414797 41 H 3.846535 2.167049 8.857361 3.404489 1.084607 42 H 3.347954 4.591120 7.109877 3.980617 5.090031 43 H 7.567310 8.279004 2.219687 8.921909 9.548425 44 H 5.483619 4.605683 7.994923 5.958339 5.140053 45 H 9.245785 9.484204 2.740927 10.618022 10.833707 46 H 7.274589 6.488005 2.666022 8.525470 7.850859 47 H 11.234325 11.094268 4.655302 12.600678 12.476548 48 H 9.697014 8.688895 4.628180 10.915255 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711884 8.835076 0.000000 24 C 7.860202 2.536349 9.745357 0.000000 25 C 2.089820 7.649741 5.229712 8.000272 0.000000 26 C 8.956393 3.029933 11.059105 1.403614 9.169589 27 C 7.983166 3.768194 9.669890 1.403619 7.768547 28 C 10.003424 4.411563 12.148239 2.425141 10.004793 29 C 9.139025 4.951280 10.892418 2.426003 8.733019 30 C 10.088596 5.212551 12.075854 2.799651 9.808901 31 C 11.323940 6.617404 13.335200 4.228206 10.894761 32 H 4.797840 4.233773 4.857107 5.688928 5.924602 33 H 3.247298 3.775270 6.101369 4.631249 3.889945 34 H 2.645780 4.497509 5.139780 5.981697 4.132600 35 H 6.304796 4.871533 5.719358 4.864117 6.452121 36 H 5.961834 5.803186 4.322949 6.375271 6.415483 37 H 6.876177 4.697765 5.948905 5.370402 7.496876 38 H 3.671117 5.579691 5.075997 5.536523 3.129238 39 H 4.554455 7.206526 3.375028 7.309971 4.103385 40 H 4.637610 8.530737 2.164087 9.965436 5.932718 41 H 5.520012 9.390061 2.146722 9.746108 5.204137 42 H 1.080769 6.922513 4.803394 8.247765 3.149717 43 H 7.584388 1.081201 9.807965 2.945854 8.443409 44 H 3.135163 8.478638 5.778289 8.578872 1.081215 45 H 9.135386 2.738638 11.322594 2.164555 9.573070 46 H 7.325119 4.028997 8.748646 2.148144 7.001288 47 H 10.886295 5.076644 13.148504 3.409853 10.947125 48 H 9.441339 5.892841 11.027367 3.411068 8.806491 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451727 2.451551 1.428555 32 H 6.810332 6.134394 8.076453 7.512755 8.386289 33 H 5.731800 4.911091 6.825707 6.150339 7.008214 34 H 7.024738 6.428072 8.244557 7.740939 8.563120 35 H 6.187777 4.660796 7.125644 5.841430 6.979749 36 H 7.661131 6.340329 8.715501 7.574361 8.680341 37 H 6.510393 5.573787 7.606916 6.818051 7.743777 38 H 6.874857 5.163830 7.721992 6.239842 7.448455 39 H 8.704058 6.881571 9.575421 7.946320 9.241483 40 H 11.149972 10.190629 12.375471 11.514698 12.545636 41 H 11.133062 9.363932 12.047892 10.426386 11.729319 42 H 9.279301 8.531114 10.408264 9.744919 10.622507 43 H 2.927581 4.311145 4.259461 5.312241 5.292635 44 H 9.750862 8.196791 10.477780 9.042773 10.155923 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323083 3.301016 0.000000 34 H 9.926066 2.578044 1.778475 0.000000 35 H 8.219006 3.061664 4.289495 4.727678 0.000000 36 H 9.955249 2.501203 4.743093 4.520060 1.775665 37 H 9.049640 2.483880 4.905981 4.855764 1.774301 38 H 8.613641 4.033235 2.566671 3.473944 3.486924 39 H 10.381232 4.310304 4.507691 4.621310 3.490961 40 H 13.895283 4.521078 6.125993 4.662537 6.452674 41 H 12.859433 5.808501 6.569963 6.159500 5.525937 42 H 11.905673 4.726890 3.641065 2.544243 6.711920 43 H 6.626661 5.172336 4.590748 5.262998 5.934252 44 H 11.147458 6.857700 4.779904 5.184215 7.047452 45 H 4.583085 6.842664 5.943475 7.047651 6.647616 46 H 4.597652 5.563017 4.412906 5.915819 3.817463 47 H 2.673696 8.957246 7.720623 9.090497 8.141763 48 H 2.673387 8.041580 6.636995 8.267099 6.066377 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983407 4.821882 0.000000 39 H 3.133832 4.672215 2.394669 0.000000 40 H 4.961196 6.180780 6.006826 4.954205 0.000000 41 H 4.505161 6.274350 4.731616 2.501101 4.303187 42 H 6.195790 7.016080 4.496712 5.224885 4.234235 43 H 6.849199 5.674910 6.556667 8.261227 9.376036 44 H 7.091665 8.242644 3.647985 4.460055 6.724185 45 H 7.970143 6.712358 7.409570 9.223225 11.207137 46 H 5.513654 4.974397 4.242884 5.854034 9.416261 47 H 9.700411 8.515546 8.757528 10.637816 13.290359 48 H 7.821856 7.237620 6.324759 7.910420 11.839946 41 42 43 44 45 41 H 0.000000 42 H 5.989789 0.000000 43 H 10.432954 7.587130 0.000000 44 H 5.409290 4.166865 9.274828 0.000000 45 H 11.589692 9.337800 2.281259 10.236707 0.000000 46 H 8.334646 7.935693 4.777575 7.401017 4.298872 47 H 13.105050 11.246548 4.716192 11.429271 2.459456 48 H 10.351872 10.136320 6.332082 8.995922 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769566114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1226976988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3170. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2509 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3170. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2266 83. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001192 -0.000001784 -0.000001573 2 9 0.000000819 -0.000001201 0.000001012 3 9 -0.000000645 0.000000881 0.000002711 4 8 -0.000000619 0.000000756 0.000000459 5 7 0.000000507 -0.000000633 0.000002096 6 7 0.000000148 -0.000000170 -0.000001362 7 7 -0.000000243 0.000000198 0.000002651 8 7 0.000000213 -0.000000284 0.000003885 9 7 -0.000000754 0.000001251 -0.000003432 10 6 0.000000115 -0.000000027 0.000000731 11 6 0.000000221 -0.000000104 -0.000000555 12 6 0.000000526 -0.000000690 0.000001189 13 6 -0.000000074 0.000000339 0.000001008 14 6 -0.000000358 0.000000475 -0.000001292 15 6 0.000000399 -0.000000599 -0.000000980 16 6 0.000000157 -0.000000442 0.000001629 17 6 -0.000000951 0.000001123 0.000001334 18 6 0.000000483 -0.000000733 -0.000001870 19 6 0.000000038 -0.000000171 0.000001818 20 6 -0.000001049 0.000001298 0.000002084 21 6 0.000000652 -0.000000894 0.000003248 22 6 0.000001213 -0.000001539 -0.000001877 23 6 -0.000000443 0.000000756 0.000002038 24 6 0.000000278 -0.000000307 -0.000002193 25 6 -0.000000217 0.000000068 0.000003935 26 6 0.000000681 -0.000000758 -0.000002815 27 6 -0.000000369 0.000000638 -0.000002002 28 6 0.000000283 -0.000000383 -0.000003152 29 6 -0.000000566 0.000000957 -0.000002114 30 6 -0.000000200 0.000000550 -0.000002920 31 6 -0.000000876 0.000000817 -0.000002987 32 1 0.000000527 -0.000000736 -0.000000574 33 1 0.000000523 -0.000000787 0.000000890 34 1 0.000000896 -0.000001387 0.000001096 35 1 -0.000000736 0.000001081 -0.000001310 36 1 -0.000000598 0.000000835 -0.000000902 37 1 -0.000000229 0.000000365 -0.000002082 38 1 -0.000000604 0.000000843 0.000001315 39 1 -0.000001122 0.000001610 0.000001366 40 1 0.000000461 -0.000000683 0.000002016 41 1 -0.000001450 0.000001996 0.000002299 42 1 0.000000959 -0.000001518 0.000003176 43 1 0.000001581 -0.000002094 -0.000002216 44 1 -0.000000578 0.000000692 0.000004240 45 1 0.000001048 -0.000001463 -0.000003023 46 1 -0.000000636 0.000000952 -0.000001432 47 1 0.000000564 -0.000000757 -0.000003579 48 1 -0.000001165 0.000001662 -0.000001986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004240 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000050 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= -2.36D-11 DEPred=-8.73D-12 R= 2.71D+00 Trust test= 2.71D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-4.08948000D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 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0.00000 0.00784 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.431797D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632949 2.627156 2 9 0 -3.562638 -1.018287 1.751380 3 9 0 -6.953625 -0.906244 -1.480864 4 8 0 -0.769911 0.275686 -1.203507 5 7 0 -2.138919 1.986192 0.764056 6 7 0 1.556359 -1.068374 0.257618 7 7 0 -1.855365 2.696705 -0.349285 8 7 0 -3.726518 3.486173 0.631532 9 7 0 8.613705 0.927819 -1.745937 10 6 0 -1.497853 -0.216121 -0.101709 11 6 0 -0.873064 -1.582489 0.305145 12 6 0 -1.381954 0.793743 1.068163 13 6 0 -2.971754 -0.418655 -0.466329 14 6 0 -0.802280 -2.536208 -0.888769 15 6 0 0.489344 -1.405887 0.914313 16 6 0 -3.934341 -0.803522 0.467709 17 6 0 -3.417788 -0.208125 -1.772173 18 6 0 2.655953 -0.964162 1.077937 19 6 0 -5.274490 -0.974035 0.158778 20 6 0 -4.752341 -0.368050 -2.134214 21 6 0 -3.261050 2.458905 1.325325 22 6 0 2.411908 -1.233608 2.402321 23 6 0 -5.660346 -0.748614 -1.156055 24 6 0 3.943095 -0.572114 0.491574 25 6 0 -2.836236 3.584664 -0.383342 26 6 0 5.139613 -0.645068 1.221749 27 6 0 3.982964 -0.109249 -0.832931 28 6 0 6.342527 -0.258841 0.652481 29 6 0 5.180494 0.278138 -1.414050 30 6 0 6.367924 0.206300 -0.671317 31 6 0 7.605657 0.603786 -1.263594 32 1 0 -1.531027 -2.008847 1.069247 33 1 0 -0.331461 1.063775 1.198712 34 1 0 -1.765578 0.383501 2.000903 35 1 0 -0.133812 -2.135229 -1.652077 36 1 0 -1.794030 -2.674831 -1.327275 37 1 0 -0.424470 -3.511226 -0.570276 38 1 0 -0.985476 1.225331 -1.277976 39 1 0 -2.686383 0.083295 -2.517778 40 1 0 -5.988714 -1.269630 0.918551 41 1 0 -5.088785 -0.202668 -3.151970 42 1 0 -3.687158 2.036050 2.224040 43 1 0 3.095209 -1.209255 3.239879 44 1 0 -2.900696 4.328093 -1.165765 45 1 0 5.137247 -1.017502 2.241124 46 1 0 3.057513 -0.055903 -1.396229 47 1 0 7.264158 -0.319611 1.222239 48 1 0 5.204151 0.637969 -2.437730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771106 4.686017 0.000000 4 O 4.545671 4.266737 6.301763 0.000000 5 N 4.998371 3.468239 6.048739 2.944710 0.000000 6 N 2.562171 5.332725 8.687257 3.058253 4.820989 7 N 5.869826 4.596601 6.344601 2.787335 1.350837 8 N 7.094594 4.644467 5.845491 4.734566 2.188144 9 N 9.345229 12.817250 15.677239 9.421876 11.092302 10 C 3.815797 2.888035 5.669550 1.409160 2.451672 11 C 2.840280 3.105435 6.373410 2.395722 3.814246 12 C 3.593764 2.916440 6.358539 2.409037 1.444788 13 C 4.998387 2.372117 4.137913 2.423562 2.826791 14 C 3.952730 4.110237 6.391120 2.829639 4.997053 15 C 1.749183 4.155656 7.834814 2.983048 4.293780 16 C 5.235003 1.353550 3.594936 3.737817 3.330745 17 C 6.233257 3.618394 3.615851 2.751129 3.589289 18 C 2.536736 6.255184 9.944587 4.298691 5.638609 19 C 6.554716 2.338541 2.347876 4.869174 4.354435 20 C 7.394375 4.115343 2.358425 4.140093 4.557675 21 C 5.884018 3.516155 5.730099 4.167399 1.340768 22 C 1.712529 6.013758 10.143940 5.040232 5.810427 23 C 7.505943 3.595314 1.342728 4.996779 4.854527 24 C 3.975736 7.623792 11.078838 5.079811 6.603792 25 C 7.016603 5.125608 6.190776 3.986440 2.087555 26 C 4.702764 8.726337 12.394302 6.453845 7.753067 27 C 4.966842 8.027522 10.984717 4.782815 6.664735 28 C 6.077139 9.994830 13.481764 7.370019 8.774256 29 C 6.285549 9.388451 12.191968 5.954129 7.825305 30 C 6.759510 10.294908 13.392416 7.157984 8.808785 31 C 8.184057 11.681267 14.638992 8.382207 10.048840 32 H 2.797429 2.360923 6.092896 3.311163 4.052532 33 H 3.241617 3.883417 7.410409 2.565926 2.075255 34 H 3.293341 2.292749 6.379811 3.357263 2.058590 35 H 4.400717 4.958620 6.931779 2.533446 5.181145 36 H 4.822396 3.917937 5.456457 3.125650 5.120327 37 H 3.893434 4.631730 7.088369 3.854999 5.911124 38 H 5.145185 4.566462 6.340629 0.976647 2.465610 39 H 6.426980 4.495221 4.501526 2.331778 3.832905 40 H 6.972896 2.577328 2.611570 5.841835 5.044320 41 H 8.347083 5.199731 2.601008 4.762143 5.369178 42 H 5.780797 3.093200 5.749193 4.832937 2.128633 43 H 2.449401 6.824882 11.106588 6.073539 6.613371 44 H 7.958293 6.126311 6.627503 4.578610 3.128740 45 H 4.435313 8.713658 12.651275 6.959334 8.009151 46 H 4.893345 7.393242 10.047544 3.846592 5.986643 47 H 6.780769 10.862212 14.484346 8.413375 9.692499 48 H 7.109451 9.856389 12.292750 6.110971 8.123412 6 7 8 9 10 6 N 0.000000 7 N 5.117031 0.000000 8 N 6.985162 2.255322 0.000000 9 N 7.602970 10.708923 12.824923 0.000000 10 C 3.191184 2.945108 4.383101 10.308040 0.000000 11 C 2.483680 4.438996 5.825810 10.025337 1.556551 12 C 3.571854 2.419616 3.596777 10.385102 1.549792 13 C 4.631418 3.311417 4.125851 11.733424 1.531781 14 C 3.005314 5.365016 6.865242 10.069508 2.546780 15 C 1.297569 4.891381 6.464187 8.861623 2.529189 16 C 5.501097 4.152253 4.297849 12.858897 2.570166 17 C 5.440791 3.592188 4.418252 12.085027 2.544930 18 C 1.375824 5.982549 7.793632 6.859203 4.382377 19 C 6.832215 5.042110 4.744804 14.146623 3.860735 20 C 6.783141 4.579428 4.853525 13.434330 3.840034 21 C 6.065404 2.199277 1.324118 12.360692 3.507286 22 C 2.314956 6.420928 7.943067 7.768018 4.753070 23 C 7.360812 5.196054 4.986840 14.384260 4.326841 24 C 2.448983 6.709274 8.678263 5.391740 5.484763 25 C 6.430900 1.323533 1.353615 11.832863 4.039376 26 C 3.734762 7.909823 9.799173 4.832231 6.781702 27 C 2.828008 6.495642 8.631791 4.832479 5.530412 28 C 4.870182 8.771786 10.742963 3.509818 7.876686 29 C 4.212116 7.515750 9.685595 3.509868 6.823990 30 C 5.063485 8.598157 10.693585 2.592090 7.897679 31 C 6.457880 9.732790 11.845584 1.163535 9.213909 32 H 3.327940 4.925408 5.933550 10.929998 2.141519 33 H 2.999264 2.717542 4.209051 9.418357 2.165571 34 H 4.022716 3.298841 3.917529 11.048285 2.202770 35 H 2.764379 5.292314 7.051422 9.268772 2.819082 36 H 4.039516 5.460185 6.747548 11.021584 2.763149 37 H 3.252172 6.374535 7.830163 10.137846 3.497059 38 H 3.752340 1.945280 4.033725 9.615185 1.929745 39 H 5.199040 3.496120 4.751800 11.357859 2.709178 40 H 7.576639 5.867179 5.274236 15.005296 4.724261 41 H 7.518821 5.168792 5.456941 13.820752 4.711589 42 H 6.403024 3.227062 2.154179 12.973054 3.908252 43 H 3.358837 7.255811 8.682538 7.738168 5.766171 44 H 7.142353 2.102566 2.149672 12.019980 4.873404 45 H 4.093855 8.330797 10.071753 5.636195 7.082063 46 H 2.452299 5.727941 7.917146 5.653430 4.738440 47 H 5.836961 9.733116 11.645939 3.491050 8.862076 48 H 4.845915 7.644394 9.863543 3.491082 7.148658 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905659 3.060899 0.000000 15 C 1.502808 2.892024 3.854867 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827798 4.486791 17 C 3.560863 3.635363 1.395886 3.611267 4.890555 18 C 3.665173 4.403977 5.861179 4.277690 2.217225 19 C 4.445693 4.370795 2.449857 4.851639 5.829161 20 C 4.740688 4.792128 2.440265 4.674936 6.151902 21 C 4.803760 2.523867 3.402068 5.991571 5.401020 22 C 3.912916 4.503723 6.154439 4.781114 2.437232 23 C 5.074300 5.062672 2.795197 5.183410 6.522049 24 C 4.924530 5.527582 6.982568 5.318044 3.578027 25 C 5.570236 3.465695 4.006472 6.469738 6.135878 26 C 6.153958 6.680165 8.288253 6.583068 4.722114 27 C 5.200640 5.762976 6.971243 5.365799 4.115764 28 C 7.344212 7.806942 9.382596 7.655725 5.970262 29 C 6.562250 7.035123 8.236676 6.632499 5.501282 30 C 7.522311 7.964389 9.362808 7.679874 6.298498 31 C 8.895474 9.287105 10.656577 8.982954 7.708695 32 H 1.094783 2.806552 2.638636 2.154765 2.114111 33 H 2.845085 1.092472 3.455590 4.187974 2.617984 34 H 2.745413 1.088793 2.861040 4.219342 3.076891 35 H 2.163962 4.187652 3.522291 1.090995 2.739821 36 H 2.169374 4.235438 2.686744 1.093193 3.442199 37 H 2.165093 4.704680 4.007924 1.093087 2.733407 38 H 3.225331 2.418228 2.703101 3.786055 3.728879 39 H 3.745912 3.881396 2.131157 3.614597 4.907358 40 H 5.161784 5.049963 3.426966 5.636464 6.479492 41 H 5.623864 5.704643 3.426534 5.379741 7.006991 42 H 4.969416 2.862401 3.711531 6.238400 5.568257 43 H 4.949662 5.364078 7.153255 5.830691 3.498206 44 H 6.419489 4.448443 4.798528 7.183223 6.978369 45 H 6.339642 6.867054 8.569995 6.883362 4.849151 46 H 4.546930 5.148203 6.111331 4.615997 3.708983 47 H 8.285548 8.718862 10.374727 8.627693 6.868254 48 H 7.027541 7.462729 8.476337 6.967918 6.135384 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620435 6.751670 0.000000 19 C 1.385825 2.786133 7.983537 0.000000 20 C 2.762022 1.392007 8.096671 2.428512 0.000000 21 C 3.439805 4.090491 6.840287 4.147270 4.709994 22 C 6.648502 7.243161 1.373373 8.011341 8.523838 23 C 2.370384 2.387634 8.613827 1.388700 1.387839 24 C 7.880870 7.709710 1.467739 9.232343 9.085539 25 C 4.602858 4.080724 7.279512 5.198145 4.728738 26 C 9.106609 9.076541 2.508200 10.473378 10.449401 27 C 8.053409 7.460769 2.478558 9.350497 8.835489 28 C 10.292951 10.057101 3.777476 11.649478 11.440005 29 C 9.369697 8.619463 3.758539 10.646521 9.979850 30 C 10.414115 9.856155 4.267154 11.731498 11.230773 31 C 11.753701 11.064998 5.695683 13.054150 12.426688 32 H 2.755100 3.856960 4.315350 3.989148 4.830243 33 H 4.123337 4.468703 3.612722 5.446803 5.718628 34 H 2.909165 4.161241 4.713597 4.189128 5.156043 35 H 4.550929 3.809546 4.075188 5.572623 4.968519 36 H 3.362246 2.986497 5.339829 4.149056 3.837186 37 H 4.552831 4.616815 4.323557 5.521915 5.572784 38 H 3.982394 2.866211 4.858416 5.029623 4.178669 39 H 3.355141 1.084345 6.524330 3.870426 2.149190 40 H 2.154289 3.869942 8.651530 1.083857 3.414797 41 H 3.846536 2.167049 8.857367 3.404489 1.084607 42 H 3.347979 4.591144 7.109843 3.980645 5.090058 43 H 7.567306 8.279013 2.219687 8.921903 9.548431 44 H 5.483624 4.605691 7.994905 5.958344 5.140062 45 H 9.245783 9.484211 2.740925 10.618018 10.833712 46 H 7.274560 6.487991 2.666023 8.525449 7.850852 47 H 11.234317 11.094274 4.655301 12.600671 12.476553 48 H 9.696984 8.688881 4.628180 10.915233 10.011789 21 22 23 24 25 21 C 0.000000 22 C 6.853980 0.000000 23 C 4.711905 8.835075 0.000000 24 C 7.860148 2.536348 9.745353 0.000000 25 C 2.089819 7.649751 5.229721 8.000226 0.000000 26 C 8.956368 3.029934 11.059104 1.403614 9.169576 27 C 7.983059 3.768191 9.669882 1.403619 7.768437 28 C 10.003378 4.411562 12.148237 2.425141 10.004757 29 C 9.138905 4.951276 10.892410 2.426002 8.732894 30 C 10.088507 5.212547 12.075849 2.799650 9.808815 31 C 11.323838 6.617400 13.335194 4.228205 10.894660 32 H 4.797850 4.233771 4.857102 5.688929 5.924606 33 H 3.247293 3.775278 6.101368 4.631200 3.889945 34 H 2.645779 4.497507 5.139775 5.981657 4.132599 35 H 6.304808 4.871525 5.719381 4.864127 6.452128 36 H 5.961853 5.803182 4.322966 6.375282 6.415488 37 H 6.876188 4.697757 5.948913 5.370431 7.496881 38 H 3.671120 5.579712 5.075995 5.536509 3.129239 39 H 4.554471 7.206538 3.375028 7.309975 4.103396 40 H 4.637627 8.530728 2.164087 9.965423 5.932724 41 H 5.520033 9.390069 2.146721 9.746115 5.204149 42 H 1.080769 6.922503 4.803422 8.247709 3.149716 43 H 7.584388 1.081201 9.807965 2.945851 8.443425 44 H 3.135163 8.478651 5.778296 8.578827 1.081215 45 H 9.135398 2.738641 11.322594 2.164555 9.573097 46 H 7.324982 4.028992 8.748634 2.148145 7.001139 47 H 10.886267 5.076644 13.148504 3.409852 10.947110 48 H 9.441188 5.892836 11.027357 3.411068 8.806324 26 27 28 29 30 26 C 0.000000 27 C 2.417985 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451550 1.428555 32 H 6.810329 6.134399 8.076452 7.512761 8.386291 33 H 5.731782 4.910990 6.825673 6.150236 7.008141 34 H 7.024720 6.427997 8.244526 7.740860 8.563061 35 H 6.187767 4.660841 7.125643 5.841477 6.979773 36 H 7.661126 6.340366 8.715503 7.574400 8.680362 37 H 6.510394 5.573860 7.606931 6.818127 7.743826 38 H 6.874862 5.163774 7.721986 6.239782 7.448420 39 H 8.704067 6.881567 9.575428 7.946316 9.241484 40 H 11.149962 10.190610 12.375459 11.514678 12.545619 41 H 11.133070 9.363936 12.047901 10.426391 11.729326 42 H 9.279270 8.531010 10.408213 9.744803 10.622417 43 H 2.927583 4.311137 4.259459 5.312231 5.292628 44 H 9.750852 8.196679 10.477746 9.042644 10.155835 45 H 1.085283 3.406921 2.133555 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323004 3.301019 0.000000 34 H 9.926001 2.578047 1.778475 0.000000 35 H 8.219033 3.061664 4.289486 4.727676 0.000000 36 H 9.955275 2.501205 4.743089 4.520064 1.775665 37 H 9.049694 2.483878 4.905977 4.855763 1.774301 38 H 8.613600 4.033235 2.566675 3.473943 3.486924 39 H 10.381232 4.310296 4.507693 4.621307 3.490975 40 H 13.895264 4.521075 6.125992 4.662532 6.452694 41 H 12.859440 5.808494 6.569965 6.159497 5.525959 42 H 11.905571 4.726905 3.641059 2.544244 6.711937 43 H 6.626653 5.172335 4.590762 5.263001 5.934242 44 H 11.147354 6.857702 4.779905 5.184215 7.047458 45 H 4.583086 6.842656 5.943493 7.047659 6.647585 46 H 4.597651 5.563026 4.412771 5.915723 3.817540 47 H 2.673696 8.957243 7.720606 9.090479 8.141752 48 H 2.673387 8.041588 6.636868 8.267002 6.066443 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983397 4.821881 0.000000 39 H 3.133824 4.672216 2.394668 0.000000 40 H 4.961220 6.180790 6.006825 4.954205 0.000000 41 H 4.505165 6.274355 4.731615 2.501102 4.303187 42 H 6.195819 7.016096 4.496716 5.224905 4.234262 43 H 6.849194 5.674900 6.556692 8.261241 9.376026 44 H 7.091667 8.242647 3.647985 4.460064 6.724189 45 H 7.970120 6.712327 7.409595 9.223236 11.207130 46 H 5.513711 4.974501 4.242795 5.854024 9.416239 47 H 9.700405 8.515546 8.757533 10.637825 13.290349 48 H 7.821910 7.237719 6.324674 7.910410 11.839923 41 42 43 44 45 41 H 0.000000 42 H 5.989816 0.000000 43 H 10.432962 7.587122 0.000000 44 H 5.409301 4.166864 9.274847 0.000000 45 H 11.589700 9.337804 2.281271 10.236738 0.000000 46 H 8.334647 7.935565 4.777565 7.400865 4.298872 47 H 13.105060 11.246513 4.716193 11.429260 2.459458 48 H 10.351876 10.136177 6.332070 8.995746 4.963541 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0628046 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1775467234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1232878734 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3217 502. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1275 578. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001356 -0.000001644 -0.000001140 2 9 0.000000878 -0.000001212 0.000001063 3 9 -0.000000709 0.000000892 0.000002649 4 8 -0.000000442 0.000000787 0.000000744 5 7 0.000000145 -0.000000367 0.000002654 6 7 0.000000071 -0.000000166 -0.000001469 7 7 -0.000000154 0.000000213 0.000002720 8 7 0.000000318 -0.000000740 0.000004347 9 7 -0.000000837 0.000001211 -0.000003371 10 6 -0.000000272 0.000000146 0.000000373 11 6 0.000000128 -0.000000435 -0.000000699 12 6 0.000000476 -0.000000825 0.000001235 13 6 -0.000000385 0.000000135 0.000001355 14 6 -0.000000416 0.000000712 -0.000001207 15 6 0.000000540 -0.000000634 -0.000001360 16 6 0.000000362 -0.000000246 0.000000902 17 6 -0.000000636 0.000001103 0.000001696 18 6 0.000000648 -0.000000630 -0.000001784 19 6 0.000000142 -0.000000183 0.000001885 20 6 -0.000000884 0.000001397 0.000001906 21 6 0.000000505 -0.000000972 0.000003071 22 6 0.000001023 -0.000001622 -0.000001966 23 6 -0.000000639 0.000000569 0.000002421 24 6 0.000000160 -0.000000279 -0.000002205 25 6 -0.000000103 0.000000385 0.000003326 26 6 0.000000508 -0.000000768 -0.000002747 27 6 -0.000000376 0.000000497 -0.000001820 28 6 0.000000382 -0.000000303 -0.000003216 29 6 -0.000000651 0.000000985 -0.000002280 30 6 -0.000000314 0.000000464 -0.000002726 31 6 -0.000000479 0.000000910 -0.000003197 32 1 0.000000531 -0.000000727 -0.000000577 33 1 0.000000609 -0.000000837 0.000000868 34 1 0.000001013 -0.000001284 0.000001118 35 1 -0.000000749 0.000001052 -0.000001317 36 1 -0.000000560 0.000000843 -0.000000874 37 1 -0.000000202 0.000000339 -0.000002085 38 1 -0.000000599 0.000000776 0.000001261 39 1 -0.000001242 0.000001611 0.000001300 40 1 0.000000449 -0.000000682 0.000001972 41 1 -0.000001478 0.000002013 0.000002242 42 1 0.000001134 -0.000001519 0.000002976 43 1 0.000001480 -0.000002140 -0.000002212 44 1 -0.000000605 0.000000774 0.000004220 45 1 0.000001094 -0.000001395 -0.000003072 46 1 -0.000000669 0.000000914 -0.000001448 47 1 0.000000582 -0.000000728 -0.000003567 48 1 -0.000001131 0.000001610 -0.000001968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004347 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000069 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= 6.64D-11 DEPred=-2.43D-11 R=-2.73D+00 Trust test=-2.73D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-8.30492796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40942 0.59058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 -0.00000 0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 -0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 -0.00000 0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 -0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04982 0.00000 -0.00000 0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 -0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65020 0.00000 0.00000 -0.00000 0.00000 2.65021 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 -0.00000 0.00000 2.69958 A1 1.56207 -0.00000 -0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 -0.00000 0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 -0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 -0.00000 0.00000 1.79065 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 -0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 -0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 0.00000 -0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 -0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 -0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 -0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 0.00000 -0.00000 0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 -0.00000 0.00000 1.88252 A24 1.89988 -0.00000 -0.00000 0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 -0.00000 0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 -0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 -0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 -0.00000 0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 -0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 0.00000 -0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 -0.00000 0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 -0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 -0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 -0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 -0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 0.00000 -0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 0.00000 -0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 -0.00000 0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 -0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 -0.00000 -0.00000 0.00000 -0.00000 2.10887 A59 2.25274 0.00000 0.00000 -0.00000 0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 0.00000 -0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 -0.00000 0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08286 -0.00000 -0.00000 0.00000 -0.00000 2.08286 A65 2.07581 -0.00000 -0.00000 -0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 -0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 -0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 0.00000 2.09971 A71 2.07533 -0.00000 -0.00000 0.00000 -0.00000 2.07533 A72 2.10859 0.00000 0.00000 -0.00000 0.00000 2.10859 A73 2.07375 -0.00000 -0.00000 -0.00000 -0.00000 2.07375 A74 2.10084 -0.00000 -0.00000 0.00000 -0.00000 2.10084 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 -0.00000 -0.00000 -0.00000 2.10125 A77 2.09259 -0.00000 -0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 -0.00000 0.00000 -0.00000 2.08873 A79 2.10232 -0.00000 0.00000 -0.00000 0.00000 2.10232 A80 2.09214 -0.00000 -0.00000 0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 -0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 -0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 0.00000 0.00000 -0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12621 0.00000 0.00000 -0.00000 0.00000 3.12622 D5 -2.85312 0.00000 -0.00000 -0.00000 -0.00000 -2.85312 D6 -0.76855 -0.00000 -0.00000 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D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 -0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.292436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632915 2.627160 2 9 0 -3.562643 -1.018305 1.751370 3 9 0 -6.953614 -0.906257 -1.480892 4 8 0 -0.769908 0.275713 -1.203488 5 7 0 -2.138941 1.986192 0.764081 6 7 0 1.556365 -1.068367 0.257617 7 7 0 -1.855384 2.696719 -0.349251 8 7 0 -3.726558 3.486153 0.631553 9 7 0 8.613724 0.927757 -1.745961 10 6 0 -1.497854 -0.216108 -0.101699 11 6 0 -0.873059 -1.582476 0.305145 12 6 0 -1.381968 0.793746 1.068181 13 6 0 -2.971752 -0.418648 -0.466330 14 6 0 -0.802271 -2.536186 -0.888776 15 6 0 0.489349 -1.405872 0.914314 16 6 0 -3.934341 -0.803531 0.467699 17 6 0 -3.417780 -0.208110 -1.772175 18 6 0 2.655958 -0.964149 1.077937 19 6 0 -5.274487 -0.974051 0.158760 20 6 0 -4.752331 -0.368041 -2.134224 21 6 0 -3.261086 2.458885 1.325341 22 6 0 2.411910 -1.233580 2.402324 23 6 0 -5.660338 -0.748620 -1.156074 24 6 0 3.943102 -0.572114 0.491570 25 6 0 -2.836266 3.584666 -0.383311 26 6 0 5.139615 -0.645035 1.221757 27 6 0 3.982979 -0.109295 -0.832951 28 6 0 6.342532 -0.258823 0.652484 29 6 0 5.180512 0.278076 -1.414075 30 6 0 6.367937 0.206270 -0.671331 31 6 0 7.605673 0.603739 -1.263614 32 1 0 -1.531020 -2.008843 1.069244 33 1 0 -0.331478 1.063786 1.198737 34 1 0 -1.765592 0.383495 2.000917 35 1 0 -0.133808 -2.135197 -1.652083 36 1 0 -1.794020 -2.674814 -1.327281 37 1 0 -0.424453 -3.511204 -0.570291 38 1 0 -0.985480 1.225356 -1.277951 39 1 0 -2.686374 0.083323 -2.517773 40 1 0 -5.988713 -1.269658 0.918526 41 1 0 -5.088770 -0.202652 -3.151980 42 1 0 -3.687197 2.036015 2.224046 43 1 0 3.095208 -1.209221 3.239882 44 1 0 -2.900727 4.328102 -1.165727 45 1 0 5.137244 -1.017429 2.241147 46 1 0 3.057532 -0.055975 -1.396257 47 1 0 7.264159 -0.319567 1.222251 48 1 0 5.204174 0.637869 -2.437768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545655 4.266736 6.301764 0.000000 5 N 4.998352 3.468237 6.048739 2.944710 0.000000 6 N 2.562172 5.332734 8.687257 3.058255 4.821009 7 N 5.869804 4.596601 6.344604 2.787337 1.350837 8 N 7.094576 4.644459 5.845475 4.734562 2.188144 9 N 9.345231 12.817269 15.677241 9.421889 11.092358 10 C 3.815787 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395721 3.814246 12 C 3.593746 2.916440 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952739 4.110230 6.391111 2.829641 4.997052 15 C 1.749184 4.155660 7.834815 2.983042 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233252 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255194 9.944588 4.298688 5.638624 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394373 4.115342 2.358425 4.140094 4.557674 21 C 5.884002 3.516147 5.730087 4.167395 1.340768 22 C 1.712529 6.013765 10.143941 5.040219 5.810423 23 C 7.505944 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623805 11.078839 5.079813 6.603820 25 C 7.016583 5.125605 6.190770 3.986439 2.087555 26 C 4.702765 8.726346 12.394303 6.453840 7.753077 27 C 4.966844 8.027542 10.984719 4.782830 6.664795 28 C 6.077139 9.994842 13.481765 7.370018 8.774277 29 C 6.285550 9.388472 12.191970 5.954145 7.825370 30 C 6.759511 10.294926 13.392417 7.157992 8.808832 31 C 8.184058 11.681286 14.638994 8.382218 10.048892 32 H 2.797432 2.360923 6.092899 3.311163 4.052530 33 H 3.241594 3.883418 7.410409 2.565924 2.075255 34 H 3.293326 2.292751 6.379814 3.357263 2.058590 35 H 4.400726 4.958614 6.931764 2.533446 5.181144 36 H 4.822403 3.917926 5.456446 3.125658 5.120326 37 H 3.893450 4.631727 7.088363 3.854999 5.911124 38 H 5.145166 4.566462 6.340630 0.976646 2.465611 39 H 6.426973 4.495221 4.501525 2.331780 3.832904 40 H 6.972900 2.577328 2.611570 5.841835 5.044319 41 H 8.347079 5.199730 2.601008 4.762145 5.369177 42 H 5.780784 3.093187 5.749175 4.832932 2.128633 43 H 2.449400 6.824889 11.106590 6.073524 6.613364 44 H 7.958272 6.126308 6.627499 4.578610 3.128740 45 H 4.435313 8.713663 12.651276 6.959323 8.009141 46 H 4.893346 7.393265 10.047547 3.846619 5.986722 47 H 6.780769 10.862221 14.484346 8.413371 9.692510 48 H 7.109452 9.856413 12.292752 6.110995 8.123494 6 7 8 9 10 6 N 0.000000 7 N 5.117049 0.000000 8 N 6.985181 2.255322 0.000000 9 N 7.602970 10.708979 12.824996 0.000000 10 C 3.191192 2.945110 4.383095 10.308057 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556551 12 C 3.571874 2.419616 3.596777 10.385144 1.549792 13 C 4.631422 3.311419 4.125840 11.733435 1.531781 14 C 3.005307 5.365019 6.865233 10.069489 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501102 4.152255 4.297838 12.858911 2.570165 17 C 5.440792 3.592189 4.418239 12.085030 2.544930 18 C 1.375824 5.982560 7.793649 6.859204 4.382381 19 C 6.832218 5.042112 4.744791 14.146633 3.860735 20 C 6.783141 4.579431 4.853509 13.434331 3.840033 21 C 6.065424 2.199277 1.324117 12.360758 3.507281 22 C 2.314956 6.420919 7.943066 7.768020 4.753066 23 C 7.360812 5.196057 4.986825 14.384264 4.326840 24 C 2.448983 6.709298 8.678296 5.391740 5.484771 25 C 6.430918 1.323533 1.353615 11.832930 4.039373 26 C 3.734764 7.909829 9.799188 4.832231 6.781704 27 C 2.828005 6.495703 8.631859 4.832480 5.530431 28 C 4.870183 8.771803 10.742992 3.509818 7.876692 29 C 4.212114 7.515817 9.685672 3.509869 6.824010 30 C 5.063484 8.598202 10.693642 2.592090 7.897693 31 C 6.457880 9.732842 11.845650 1.163535 9.213924 32 H 3.327939 4.925409 5.933544 10.929997 2.141520 33 H 2.999289 2.717540 4.209053 9.418407 2.165571 34 H 4.022735 3.298842 3.917529 11.048326 2.202771 35 H 2.764374 5.292316 7.051413 9.268755 2.819080 36 H 4.039511 5.460190 6.747536 11.021567 2.763150 37 H 3.252157 6.374537 7.830156 10.137811 3.497059 38 H 3.752347 1.945283 4.033723 9.615212 1.929745 39 H 5.199039 3.496122 4.751788 11.357859 2.709179 40 H 7.576643 5.867181 5.274224 15.005308 4.724261 41 H 7.518818 5.168794 5.456925 13.820747 4.711589 42 H 6.403044 3.227062 2.154179 12.973120 3.908244 43 H 3.358837 7.255798 8.682536 7.738173 5.766166 44 H 7.142370 2.102566 2.149672 12.020049 4.873402 45 H 4.093859 8.330780 10.071744 5.636195 7.082060 46 H 2.452293 5.728027 7.917232 5.653431 4.738467 47 H 5.836963 9.733122 11.645956 3.491050 8.862078 48 H 4.845911 7.644483 9.863642 3.491083 7.148684 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827791 4.486793 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403991 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851631 5.829162 20 C 4.740688 4.792128 2.440265 4.674930 6.151900 21 C 4.803756 2.523866 3.402058 5.991563 5.401023 22 C 3.912916 4.503721 6.154437 4.781117 2.437232 23 C 5.074299 5.062673 2.795197 5.183402 6.522050 24 C 4.924530 5.527606 6.982573 5.318035 3.578027 25 C 5.570235 3.465695 4.006467 6.469734 6.135879 26 C 6.153960 6.680174 8.288254 6.583070 4.722115 27 C 5.200638 5.763024 6.971255 5.365774 4.115762 28 C 7.344213 7.806960 9.382600 7.655722 5.970263 29 C 6.562247 7.035173 8.236689 6.632472 5.501280 30 C 7.522310 7.964425 9.362817 7.679858 6.298498 31 C 8.895473 9.287145 10.656587 8.982936 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617988 34 H 2.745414 1.088793 2.861042 4.219342 3.076897 35 H 2.163962 4.187654 3.522282 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728875 39 H 3.745912 3.881397 2.131157 3.614596 4.907355 40 H 5.161783 5.049963 3.426966 5.636455 6.479495 41 H 5.623864 5.704643 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711517 6.238388 5.568260 43 H 4.949662 5.364073 7.153253 5.830695 3.498206 44 H 6.419489 4.448443 4.798524 7.183221 6.978369 45 H 6.339647 6.867047 8.569993 6.883377 4.849155 46 H 4.546925 5.148267 6.111347 4.615957 3.708979 47 H 8.285551 8.718872 10.374729 8.627695 6.868256 48 H 7.027537 7.462791 8.476353 6.967882 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620441 6.751668 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090479 6.840305 4.147258 4.709981 22 C 6.648505 7.243156 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880878 7.709710 1.467739 9.232349 9.085537 25 C 4.602854 4.080718 7.279525 5.198141 4.728731 26 C 9.106614 9.076538 2.508201 10.473382 10.449398 27 C 8.053423 7.460773 2.478558 9.350507 8.835491 28 C 10.292958 10.057099 3.777476 11.649483 11.440002 29 C 9.369711 8.619468 3.758539 10.646531 9.979851 30 C 10.414127 9.856157 4.267154 11.731507 11.230772 31 C 11.753713 11.065001 5.695683 13.054160 12.426688 32 H 2.755102 3.856963 4.315350 3.989151 4.830247 33 H 4.123337 4.468702 3.612739 5.446804 5.718627 34 H 2.909168 4.161243 4.713612 4.189131 5.156045 35 H 4.550919 3.809535 4.075187 5.572611 4.968506 36 H 3.362235 2.986495 5.339827 4.149043 3.837181 37 H 4.552827 4.616813 4.323549 5.521910 5.572781 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651536 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347963 4.591129 7.109864 3.980628 5.090041 43 H 7.567309 8.279007 2.219687 8.921907 9.548428 44 H 5.483620 4.605686 7.994916 5.958341 5.140057 45 H 9.245785 9.484207 2.740926 10.618021 10.833709 46 H 7.274577 6.487999 2.666022 8.525461 7.850856 47 H 11.234322 11.094270 4.655301 12.600675 12.476550 48 H 9.697002 8.688889 4.628180 10.915246 10.011792 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711892 8.835076 0.000000 24 C 7.860181 2.536349 9.745355 0.000000 25 C 2.089819 7.649745 5.229715 8.000254 0.000000 26 C 8.956384 3.029934 11.059105 1.403614 9.169585 27 C 7.983123 3.768193 9.669887 1.403619 7.768502 28 C 10.003407 4.411563 12.148238 2.425141 10.004779 29 C 9.138977 4.951278 10.892415 2.426002 8.732968 30 C 10.088561 5.212549 12.075852 2.799651 9.808867 31 C 11.323899 6.617402 13.335197 4.228206 10.894721 32 H 4.797844 4.233772 4.857105 5.688929 5.924604 33 H 3.247296 3.775273 6.101369 4.631230 3.889945 34 H 2.645779 4.497508 5.139778 5.981681 4.132600 35 H 6.304800 4.871530 5.719367 4.864121 6.452123 36 H 5.961841 5.803185 4.322956 6.375276 6.415485 37 H 6.876182 4.697761 5.948908 5.370413 7.496878 38 H 3.671118 5.579700 5.075996 5.536517 3.129238 39 H 4.554461 7.206530 3.375028 7.309972 4.103389 40 H 4.637616 8.530734 2.164087 9.965431 5.932720 41 H 5.520020 9.390064 2.146722 9.746111 5.204141 42 H 1.080769 6.922509 4.803404 8.247743 3.149717 43 H 7.584388 1.081201 9.807965 2.945853 8.443416 44 H 3.135163 8.478644 5.778292 8.578854 1.081215 45 H 9.135393 2.738639 11.322595 2.164555 9.573083 46 H 7.325063 4.028995 8.748641 2.148144 7.001227 47 H 10.886285 5.076644 13.148504 3.409853 10.947120 48 H 9.441277 5.892839 11.027363 3.411068 8.806423 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134396 8.076452 7.512758 8.386289 33 H 5.731794 4.911050 6.825694 6.150297 7.008185 34 H 7.024731 6.428042 8.244545 7.740907 8.563096 35 H 6.187772 4.660814 7.125643 5.841449 6.979759 36 H 7.661129 6.340344 8.715502 7.574377 8.680349 37 H 6.510393 5.573816 7.606921 6.818082 7.743797 38 H 6.874859 5.163807 7.721990 6.239817 7.448441 39 H 8.704062 6.881569 9.575424 7.946318 9.241483 40 H 11.149968 10.190621 12.375467 11.514690 12.545629 41 H 11.133065 9.363933 12.047895 10.426388 11.729321 42 H 9.279290 8.531072 10.408245 9.744872 10.622471 43 H 2.927582 4.311142 4.259460 5.312237 5.292632 44 H 9.750859 8.196746 10.477767 9.042721 10.155888 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323051 3.301018 0.000000 34 H 9.926040 2.578045 1.778475 0.000000 35 H 8.219017 3.061664 4.289491 4.727677 0.000000 36 H 9.955259 2.501203 4.743092 4.520062 1.775665 37 H 9.049661 2.483879 4.905980 4.855764 1.774301 38 H 8.613624 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310301 4.507692 4.621309 3.490966 40 H 13.895275 4.521077 6.125992 4.662535 6.452681 41 H 12.859435 5.808498 6.569964 6.159499 5.525945 42 H 11.905633 4.726896 3.641063 2.544243 6.711927 43 H 6.626657 5.172335 4.590754 5.263000 5.934248 44 H 11.147417 6.857701 4.779904 5.184215 7.047454 45 H 4.583085 6.842660 5.943484 7.047655 6.647603 46 H 4.597651 5.563021 4.412850 5.915780 3.817495 47 H 2.673696 8.957245 7.720617 9.090491 8.141758 48 H 2.673387 8.041583 6.636944 8.267060 6.066404 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133829 4.672215 2.394669 0.000000 40 H 4.961205 6.180784 6.006825 4.954205 0.000000 41 H 4.505162 6.274352 4.731615 2.501101 4.303187 42 H 6.195801 7.016086 4.496713 5.224893 4.234245 43 H 6.849197 5.674906 6.556677 8.261232 9.376032 44 H 7.091666 8.242645 3.647985 4.460059 6.724186 45 H 7.970133 6.712344 7.409581 9.223230 11.207134 46 H 5.513677 4.974440 4.242847 5.854030 9.416252 47 H 9.700408 8.515545 8.757531 10.637820 13.290355 48 H 7.821878 7.237660 6.324724 7.910416 11.839937 41 42 43 44 45 41 H 0.000000 42 H 5.989799 0.000000 43 H 10.432957 7.587128 0.000000 44 H 5.409294 4.166864 9.274836 0.000000 45 H 11.589695 9.337803 2.281264 10.236721 0.000000 46 H 8.334646 7.935641 4.777571 7.400954 4.298872 47 H 13.105053 11.246535 4.716192 11.429268 2.459457 48 H 10.351873 10.136262 6.332077 8.995851 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772048207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1229459313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2520 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001249 -0.000001737 -0.000001398 2 9 0.000000837 -0.000001200 0.000001000 3 9 -0.000000672 0.000000885 0.000002688 4 8 -0.000000556 0.000000777 0.000000578 5 7 0.000000437 -0.000000554 0.000002266 6 7 0.000000151 -0.000000159 -0.000001378 7 7 -0.000000234 0.000000188 0.000002697 8 7 0.000000284 -0.000000413 0.000003998 9 7 -0.000000817 0.000001234 -0.000003390 10 6 -0.000000027 0.000000047 0.000000577 11 6 0.000000181 -0.000000221 -0.000000582 12 6 0.000000488 -0.000000724 0.000001191 13 6 -0.000000190 0.000000259 0.000001150 14 6 -0.000000381 0.000000555 -0.000001259 15 6 0.000000450 -0.000000616 -0.000001142 16 6 0.000000250 -0.000000376 0.000001403 17 6 -0.000000839 0.000001115 0.000001459 18 6 0.000000538 -0.000000694 -0.000001834 19 6 0.000000084 -0.000000174 0.000001854 20 6 -0.000000989 0.000001335 0.000002015 21 6 0.000000583 -0.000000919 0.000003187 22 6 0.000001164 -0.000001560 -0.000001958 23 6 -0.000000518 0.000000691 0.000002155 24 6 0.000000212 -0.000000303 -0.000002194 25 6 -0.000000215 0.000000187 0.000003744 26 6 0.000000581 -0.000000769 -0.000002805 27 6 -0.000000384 0.000000574 -0.000001893 28 6 0.000000317 -0.000000391 -0.000003083 29 6 -0.000000701 0.000000974 -0.000002224 30 6 -0.000000315 0.000000488 -0.000002799 31 6 -0.000000531 0.000000911 -0.000003164 32 1 0.000000526 -0.000000732 -0.000000580 33 1 0.000000559 -0.000000808 0.000000882 34 1 0.000000937 -0.000001355 0.000001119 35 1 -0.000000735 0.000001074 -0.000001321 36 1 -0.000000588 0.000000838 -0.000000894 37 1 -0.000000219 0.000000356 -0.000002082 38 1 -0.000000603 0.000000810 0.000001294 39 1 -0.000001167 0.000001610 0.000001341 40 1 0.000000451 -0.000000682 0.000002000 41 1 -0.000001458 0.000002001 0.000002285 42 1 0.000001016 -0.000001533 0.000003126 43 1 0.000001535 -0.000002112 -0.000002214 44 1 -0.000000582 0.000000711 0.000004243 45 1 0.000001072 -0.000001434 -0.000003047 46 1 -0.000000635 0.000000939 -0.000001436 47 1 0.000000589 -0.000000742 -0.000003581 48 1 -0.000001135 0.000001651 -0.000001994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004243 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000013 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= -3.27D-11 DEPred=-3.29D-11 R= 9.94D-01 Trust test= 9.94D-01 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.09106301D-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= 1.87190243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.91743 A22 1.90175 0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 -0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 -0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 -0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 -0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 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1.20573 D48 -3.05714 0.00000 0.00000 0.00000 0.00000 -3.05714 D49 0.07309 0.00000 0.00000 0.00000 0.00000 0.07309 D50 1.15562 0.00000 0.00000 0.00000 0.00000 1.15562 D51 -1.99733 0.00000 0.00000 0.00000 0.00000 -1.99733 D52 -0.95590 -0.00000 0.00000 0.00000 0.00000 -0.95590 D53 2.17433 -0.00000 0.00000 0.00000 0.00000 2.17433 D54 1.11578 0.00000 0.00000 0.00000 0.00000 1.11578 D55 -0.98278 0.00000 0.00000 0.00000 0.00000 -0.98278 D56 -3.07506 0.00000 0.00000 0.00000 0.00000 -3.07506 D57 -1.05358 -0.00000 0.00000 0.00000 0.00000 -1.05358 D58 3.13104 -0.00000 0.00000 0.00000 0.00000 3.13104 D59 1.03877 -0.00000 0.00000 0.00000 0.00000 1.03877 D60 -3.12177 0.00000 0.00000 0.00000 0.00000 -3.12177 D61 1.06285 0.00000 0.00000 0.00000 0.00000 1.06285 D62 -1.02942 0.00000 0.00000 0.00000 0.00000 -1.02942 D63 1.87915 0.00000 0.00000 0.00001 0.00001 1.87916 D64 -1.25134 0.00000 0.00000 0.00001 0.00001 -1.25134 D65 -2.23766 0.00000 0.00000 0.00001 0.00001 -2.23766 D66 0.91503 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00784 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.056128D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632927 2.627159 2 9 0 -3.562641 -1.018299 1.751374 3 9 0 -6.953618 -0.906253 -1.480882 4 8 0 -0.769909 0.275704 -1.203495 5 7 0 -2.138933 1.986192 0.764072 6 7 0 1.556363 -1.068370 0.257617 7 7 0 -1.855377 2.696714 -0.349263 8 7 0 -3.726544 3.486160 0.631545 9 7 0 8.613717 0.927780 -1.745953 10 6 0 -1.497854 -0.216113 -0.101703 11 6 0 -0.873061 -1.582481 0.305145 12 6 0 -1.381963 0.793745 1.068175 13 6 0 -2.971753 -0.418650 -0.466330 14 6 0 -0.802274 -2.536193 -0.888774 15 6 0 0.489347 -1.405878 0.914313 16 6 0 -3.934341 -0.803528 0.467702 17 6 0 -3.417783 -0.208116 -1.772174 18 6 0 2.655956 -0.964154 1.077937 19 6 0 -5.274488 -0.974045 0.158767 20 6 0 -4.752334 -0.368045 -2.134221 21 6 0 -3.261073 2.458892 1.325335 22 6 0 2.411909 -1.233590 2.402323 23 6 0 -5.660341 -0.748618 -1.156067 24 6 0 3.943099 -0.572114 0.491571 25 6 0 -2.836255 3.584666 -0.383322 26 6 0 5.139614 -0.645047 1.221754 27 6 0 3.982973 -0.109279 -0.832944 28 6 0 6.342531 -0.258830 0.652483 29 6 0 5.180505 0.278098 -1.414066 30 6 0 6.367933 0.206280 -0.671326 31 6 0 7.605667 0.603756 -1.263607 32 1 0 -1.531023 -2.008844 1.069245 33 1 0 -0.331472 1.063782 1.198728 34 1 0 -1.765587 0.383497 2.000912 35 1 0 -0.133810 -2.135208 -1.652081 36 1 0 -1.794024 -2.674820 -1.327279 37 1 0 -0.424459 -3.511212 -0.570286 38 1 0 -0.985479 1.225347 -1.277960 39 1 0 -2.686377 0.083313 -2.517774 40 1 0 -5.988713 -1.269648 0.918535 41 1 0 -5.088775 -0.202658 -3.151976 42 1 0 -3.687183 2.036027 2.224044 43 1 0 3.095208 -1.209233 3.239881 44 1 0 -2.900715 4.328099 -1.165740 45 1 0 5.137245 -1.017455 2.241139 46 1 0 3.057526 -0.055950 -1.396247 47 1 0 7.264159 -0.319583 1.222247 48 1 0 5.204166 0.637904 -2.437755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545660 4.266737 6.301764 0.000000 5 N 4.998359 3.468238 6.048739 2.944710 0.000000 6 N 2.562172 5.332731 8.687257 3.058254 4.821002 7 N 5.869812 4.596601 6.344604 2.787336 1.350837 8 N 7.094582 4.644462 5.845481 4.734564 2.188144 9 N 9.345230 12.817262 15.677240 9.421884 11.092337 10 C 3.815790 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395722 3.814246 12 C 3.593752 2.916439 6.358539 2.409037 1.444788 13 C 4.998384 2.372116 4.137913 2.423562 2.826791 14 C 3.952736 4.110233 6.391114 2.829640 4.997052 15 C 1.749183 4.155658 7.834814 2.983044 4.293782 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233254 3.618393 3.615851 2.751129 3.589288 18 C 2.536736 6.255190 9.944587 4.298689 5.638618 19 C 6.554717 2.338541 2.347876 4.869175 4.354435 20 C 7.394374 4.115342 2.358425 4.140093 4.557674 21 C 5.884007 3.516150 5.730091 4.167396 1.340768 22 C 1.712529 6.013762 10.143941 5.040224 5.810424 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623800 11.078839 5.079812 6.603810 25 C 7.016590 5.125607 6.190773 3.986439 2.087555 26 C 4.702765 8.726343 12.394303 6.453842 7.753073 27 C 4.966843 8.027535 10.984718 4.782825 6.664773 28 C 6.077139 9.994838 13.481764 7.370019 8.774269 29 C 6.285550 9.388464 12.191969 5.954139 7.825347 30 C 6.759511 10.294919 13.392417 7.157989 8.808815 31 C 8.184058 11.681279 14.638993 8.382214 10.048873 32 H 2.797431 2.360923 6.092898 3.311163 4.052531 33 H 3.241602 3.883417 7.410409 2.565924 2.075255 34 H 3.293331 2.292750 6.379813 3.357263 2.058590 35 H 4.400723 4.958616 6.931769 2.533446 5.181144 36 H 4.822401 3.917929 5.456449 3.125656 5.120327 37 H 3.893445 4.631728 7.088365 3.854999 5.911124 38 H 5.145173 4.566462 6.340630 0.976647 2.465611 39 H 6.426975 4.495221 4.501525 2.331780 3.832905 40 H 6.972898 2.577328 2.611570 5.841835 5.044320 41 H 8.347080 5.199730 2.601008 4.762144 5.369178 42 H 5.780788 3.093191 5.749181 4.832933 2.128633 43 H 2.449400 6.824886 11.106589 6.073529 6.613366 44 H 7.958279 6.126309 6.627501 4.578610 3.128740 45 H 4.435313 8.713661 12.651276 6.959327 8.009144 46 H 4.893346 7.393256 10.047546 3.846609 5.986694 47 H 6.780769 10.862218 14.484346 8.413372 9.692506 48 H 7.109452 9.856405 12.292751 6.110987 8.123465 6 7 8 9 10 6 N 0.000000 7 N 5.117042 0.000000 8 N 6.985175 2.255322 0.000000 9 N 7.602970 10.708959 12.824970 0.000000 10 C 3.191189 2.945109 4.383097 10.308051 0.000000 11 C 2.483680 4.438998 5.825807 10.025336 1.556551 12 C 3.571867 2.419616 3.596777 10.385129 1.549792 13 C 4.631421 3.311419 4.125844 11.733431 1.531781 14 C 3.005310 5.365018 6.865236 10.069496 2.546780 15 C 1.297568 4.891381 6.464188 8.861623 2.529189 16 C 5.501100 4.152254 4.297842 12.858906 2.570165 17 C 5.440791 3.592189 4.418243 12.085029 2.544930 18 C 1.375824 5.982556 7.793642 6.859204 4.382379 19 C 6.832217 5.042112 4.744796 14.146630 3.860735 20 C 6.783141 4.579430 4.853514 13.434331 3.840033 21 C 6.065417 2.199277 1.324118 12.360734 3.507283 22 C 2.314956 6.420922 7.943066 7.768020 4.753067 23 C 7.360812 5.196056 4.986831 14.384263 4.326840 24 C 2.448983 6.709289 8.678284 5.391740 5.484768 25 C 6.430912 1.323533 1.353615 11.832906 4.039374 26 C 3.734763 7.909826 9.799182 4.832231 6.781703 27 C 2.828006 6.495681 8.631835 4.832480 5.530424 28 C 4.870183 8.771797 10.742981 3.509818 7.876690 29 C 4.212115 7.515793 9.685645 3.509869 6.824003 30 C 5.063484 8.598186 10.693621 2.592090 7.897688 31 C 6.457880 9.732823 11.845626 1.163535 9.213919 32 H 3.327939 4.925409 5.933546 10.929997 2.141520 33 H 2.999280 2.717541 4.209053 9.418389 2.165571 34 H 4.022728 3.298842 3.917529 11.048312 2.202771 35 H 2.764376 5.292315 7.051416 9.268761 2.819080 36 H 4.039513 5.460188 6.747540 11.021573 2.763149 37 H 3.252162 6.374537 7.830158 10.137824 3.497059 38 H 3.752345 1.945282 4.033723 9.615203 1.929745 39 H 5.199040 3.496122 4.751792 11.357859 2.709178 40 H 7.576641 5.867181 5.274229 15.005304 4.724261 41 H 7.518819 5.168794 5.456931 13.820749 4.711589 42 H 6.403037 3.227062 2.154179 12.973096 3.908247 43 H 3.358837 7.255802 8.682536 7.738172 5.766168 44 H 7.142364 2.102566 2.149672 12.020024 4.873403 45 H 4.093857 8.330786 10.071747 5.636195 7.082061 46 H 2.452295 5.727996 7.917202 5.653431 4.738457 47 H 5.836962 9.733119 11.645950 3.491050 8.862077 48 H 4.845913 7.644451 9.863607 3.491083 7.148675 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060896 0.000000 15 C 1.502808 2.892026 3.854867 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827794 4.486792 17 C 3.560863 3.635363 1.395886 3.611264 4.890554 18 C 3.665174 4.403986 5.861180 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851633 5.829162 20 C 4.740688 4.792128 2.440265 4.674931 6.151901 21 C 4.803758 2.523866 3.402062 5.991565 5.401022 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074300 5.062672 2.795197 5.183405 6.522049 24 C 4.924530 5.527597 6.982571 5.318038 3.578027 25 C 5.570235 3.465695 4.006469 6.469736 6.135879 26 C 6.153960 6.680171 8.288254 6.583069 4.722115 27 C 5.200639 5.763007 6.971250 5.365783 4.115763 28 C 7.344213 7.806953 9.382598 7.655723 5.970262 29 C 6.562248 7.035155 8.236684 6.632482 5.501281 30 C 7.522310 7.964412 9.362814 7.679864 6.298498 31 C 8.895473 9.287131 10.656583 8.982942 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187976 2.617987 34 H 2.745414 1.088793 2.861041 4.219342 3.076895 35 H 2.163962 4.187653 3.522285 1.090995 2.739822 36 H 2.169374 4.235438 2.686741 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728876 39 H 3.745912 3.881397 2.131157 3.614596 4.907356 40 H 5.161783 5.049963 3.426966 5.636458 6.479494 41 H 5.623864 5.704643 3.426534 5.379737 7.006989 42 H 4.969412 2.862401 3.711522 6.238392 5.568259 43 H 4.949662 5.364075 7.153253 5.830693 3.498206 44 H 6.419489 4.448443 4.798526 7.183222 6.978369 45 H 6.339646 6.867049 8.569994 6.883372 4.849154 46 H 4.546927 5.148244 6.111341 4.615971 3.708980 47 H 8.285550 8.718868 10.374728 8.627694 6.868255 48 H 7.027538 7.462769 8.476347 6.967895 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620438 6.751669 0.000000 19 C 1.385825 2.786133 7.983540 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439798 4.090483 6.840298 4.147262 4.709985 22 C 6.648504 7.243158 1.373373 8.011343 8.523836 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880875 7.709710 1.467739 9.232347 9.085538 25 C 4.602855 4.080720 7.279520 5.198143 4.728734 26 C 9.106612 9.076539 2.508201 10.473381 10.449399 27 C 8.053418 7.460772 2.478558 9.350503 8.835490 28 C 10.292956 10.057100 3.777476 11.649481 11.440003 29 C 9.369706 8.619466 3.758539 10.646528 9.979851 30 C 10.414122 9.856156 4.267154 11.731504 11.230772 31 C 11.753709 11.065000 5.695683 13.054156 12.426688 32 H 2.755101 3.856962 4.315350 3.989150 4.830245 33 H 4.123337 4.468702 3.612733 5.446803 5.718627 34 H 2.909167 4.161242 4.713607 4.189130 5.156045 35 H 4.550922 3.809539 4.075188 5.572615 4.968510 36 H 3.362239 2.986496 5.339828 4.149048 3.837182 37 H 4.552828 4.616814 4.323552 5.521912 5.572782 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524327 3.870426 2.149190 40 H 2.154289 3.869942 8.651534 1.083857 3.414797 41 H 3.846536 2.167049 8.857364 3.404489 1.084607 42 H 3.347969 4.591134 7.109856 3.980634 5.090047 43 H 7.567307 8.279009 2.219687 8.921906 9.548429 44 H 5.483622 4.605688 7.994912 5.958343 5.140059 45 H 9.245784 9.484209 2.740926 10.618020 10.833710 46 H 7.274571 6.487996 2.666023 8.525457 7.850855 47 H 11.234320 11.094271 4.655301 12.600674 12.476551 48 H 9.696995 8.688886 4.628180 10.915241 10.011791 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711897 8.835076 0.000000 24 C 7.860169 2.536349 9.745355 0.000000 25 C 2.089819 7.649747 5.229718 8.000244 0.000000 26 C 8.956378 3.029934 11.059104 1.403614 9.169581 27 C 7.983100 3.768192 9.669885 1.403619 7.768479 28 C 10.003397 4.411562 12.148237 2.425141 10.004771 29 C 9.138951 4.951277 10.892413 2.426002 8.732941 30 C 10.088541 5.212549 12.075851 2.799651 9.808848 31 C 11.323877 6.617401 13.335196 4.228206 10.894699 32 H 4.797846 4.233772 4.857104 5.688929 5.924605 33 H 3.247295 3.775275 6.101369 4.631219 3.889945 34 H 2.645779 4.497508 5.139777 5.981672 4.132600 35 H 6.304803 4.871528 5.719371 4.864123 6.452125 36 H 5.961845 5.803184 4.322959 6.375278 6.415486 37 H 6.876184 4.697760 5.948909 5.370419 7.496879 38 H 3.671118 5.579704 5.075996 5.536514 3.129238 39 H 4.554464 7.206533 3.375028 7.309973 4.103392 40 H 4.637620 8.530732 2.164087 9.965428 5.932722 41 H 5.520024 9.390065 2.146722 9.746112 5.204145 42 H 1.080769 6.922507 4.803410 8.247731 3.149717 43 H 7.584388 1.081201 9.807965 2.945852 8.443419 44 H 3.135163 8.478646 5.778294 8.578844 1.081215 45 H 9.135394 2.738640 11.322594 2.164555 9.573087 46 H 7.325034 4.028994 8.748638 2.148144 7.001196 47 H 10.886278 5.076644 13.148504 3.409853 10.947116 48 H 9.441245 5.892838 11.027360 3.411068 8.806387 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810330 6.134397 8.076452 7.512759 8.386290 33 H 5.731789 4.911029 6.825686 6.150275 7.008169 34 H 7.024727 6.428026 8.244538 7.740890 8.563084 35 H 6.187771 4.660824 7.125644 5.841459 6.979764 36 H 7.661128 6.340352 8.715502 7.574385 8.680354 37 H 6.510393 5.573832 7.606925 6.818098 7.743807 38 H 6.874860 5.163795 7.721989 6.239805 7.448433 39 H 8.704063 6.881568 9.575425 7.946317 9.241484 40 H 11.149966 10.190617 12.375464 11.514686 12.545625 41 H 11.133067 9.363934 12.047897 10.426389 11.729323 42 H 9.279283 8.531050 10.408234 9.744848 10.622452 43 H 2.927582 4.311140 4.259460 5.312235 5.292631 44 H 9.750857 8.196722 10.477760 9.042693 10.155869 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323034 3.301018 0.000000 34 H 9.926026 2.578046 1.778475 0.000000 35 H 8.219023 3.061664 4.289489 4.727677 0.000000 36 H 9.955265 2.501204 4.743091 4.520062 1.775665 37 H 9.049673 2.483879 4.905979 4.855764 1.774301 38 H 8.613615 4.033235 2.566673 3.473943 3.486924 39 H 10.381232 4.310299 4.507692 4.621308 3.490969 40 H 13.895271 4.521076 6.125992 4.662534 6.452686 41 H 12.859437 5.808496 6.569964 6.159498 5.525950 42 H 11.905611 4.726899 3.641062 2.544244 6.711930 43 H 6.626656 5.172335 4.590756 5.263000 5.934246 44 H 11.147394 6.857702 4.779904 5.184215 7.047456 45 H 4.583086 6.842659 5.943487 7.047657 6.647597 46 H 4.597651 5.563023 4.412822 5.915760 3.817511 47 H 2.673696 8.957245 7.720613 9.090487 8.141756 48 H 2.673387 8.041585 6.636917 8.267039 6.066418 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983401 4.821881 0.000000 39 H 3.133827 4.672215 2.394669 0.000000 40 H 4.961210 6.180786 6.006825 4.954205 0.000000 41 H 4.505163 6.274353 4.731615 2.501101 4.303187 42 H 6.195807 7.016089 4.496714 5.224897 4.234251 43 H 6.849196 5.674904 6.556682 8.261235 9.376029 44 H 7.091666 8.242645 3.647985 4.460061 6.724188 45 H 7.970128 6.712338 7.409586 9.223232 11.207133 46 H 5.513689 4.974461 4.242829 5.854027 9.416247 47 H 9.700407 8.515545 8.757532 10.637822 13.290353 48 H 7.821890 7.237681 6.324706 7.910414 11.839931 41 42 43 44 45 41 H 0.000000 42 H 5.989805 0.000000 43 H 10.432959 7.587126 0.000000 44 H 5.409297 4.166864 9.274839 0.000000 45 H 11.589697 9.337804 2.281267 10.236727 0.000000 46 H 8.334646 7.935614 4.777569 7.400922 4.298872 47 H 13.105056 11.246528 4.716193 11.429265 2.459457 48 H 10.351874 10.136232 6.332074 8.995813 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1773362790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230774027 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2441 669. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001279 -0.000001713 -0.000001321 2 9 0.000000847 -0.000001207 0.000001024 3 9 -0.000000681 0.000000884 0.000002676 4 8 -0.000000523 0.000000772 0.000000625 5 7 0.000000315 -0.000000497 0.000002390 6 7 0.000000140 -0.000000176 -0.000001403 7 7 -0.000000166 0.000000199 0.000002699 8 7 0.000000282 -0.000000543 0.000004108 9 7 -0.000000861 0.000001205 -0.000003369 10 6 -0.000000099 0.000000073 0.000000520 11 6 0.000000157 -0.000000282 -0.000000621 12 6 0.000000490 -0.000000749 0.000001205 13 6 -0.000000249 0.000000229 0.000001199 14 6 -0.000000390 0.000000596 -0.000001250 15 6 0.000000470 -0.000000608 -0.000001201 16 6 0.000000272 -0.000000338 0.000001248 17 6 -0.000000770 0.000001113 0.000001540 18 6 0.000000563 -0.000000674 -0.000001838 19 6 0.000000111 -0.000000181 0.000001864 20 6 -0.000000964 0.000001353 0.000001983 21 6 0.000000567 -0.000000933 0.000003155 22 6 0.000001125 -0.000001571 -0.000001950 23 6 -0.000000551 0.000000656 0.000002240 24 6 0.000000222 -0.000000291 -0.000002191 25 6 -0.000000194 0.000000256 0.000003634 26 6 0.000000524 -0.000000758 -0.000002803 27 6 -0.000000385 0.000000537 -0.000001847 28 6 0.000000323 -0.000000391 -0.000003027 29 6 -0.000000759 0.000000971 -0.000002287 30 6 -0.000000383 0.000000458 -0.000002756 31 6 -0.000000361 0.000000971 -0.000003245 32 1 0.000000532 -0.000000733 -0.000000577 33 1 0.000000573 -0.000000815 0.000000879 34 1 0.000000959 -0.000001333 0.000001114 35 1 -0.000000740 0.000001067 -0.000001317 36 1 -0.000000577 0.000000840 -0.000000887 37 1 -0.000000215 0.000000354 -0.000002083 38 1 -0.000000604 0.000000805 0.000001284 39 1 -0.000001189 0.000001616 0.000001329 40 1 0.000000451 -0.000000686 0.000001988 41 1 -0.000001467 0.000002007 0.000002269 42 1 0.000001052 -0.000001522 0.000003065 43 1 0.000001518 -0.000002119 -0.000002213 44 1 -0.000000585 0.000000732 0.000004230 45 1 0.000001084 -0.000001409 -0.000003055 46 1 -0.000000635 0.000000926 -0.000001446 47 1 0.000000606 -0.000000725 -0.000003580 48 1 -0.000001116 0.000001632 -0.000002002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004230 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000030 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= -1.00D-11 DEPred=-1.06D-12 R= 9.47D+00 Trust test= 9.47D+00 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.09165098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53369 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 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-3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00001 -0.00001 0.02244 D103 0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.416180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632885 2.627164 2 9 0 -3.562649 -1.018323 1.751361 3 9 0 -6.953604 -0.906269 -1.480917 4 8 0 -0.769906 0.275737 -1.203471 5 7 0 -2.138961 1.986192 0.764103 6 7 0 1.556370 -1.068362 0.257616 7 7 0 -1.855400 2.696731 -0.349219 8 7 0 -3.726593 3.486137 0.631572 9 7 0 8.613740 0.927703 -1.745984 10 6 0 -1.497856 -0.216097 -0.101691 11 6 0 -0.873055 -1.582465 0.305144 12 6 0 -1.381982 0.793749 1.068198 13 6 0 -2.971750 -0.418643 -0.466331 14 6 0 -0.802262 -2.536166 -0.888783 15 6 0 0.489352 -1.405858 0.914314 16 6 0 -3.934342 -0.803540 0.467690 17 6 0 -3.417773 -0.208095 -1.772176 18 6 0 2.655962 -0.964137 1.077936 19 6 0 -5.274485 -0.974067 0.158742 20 6 0 -4.752321 -0.368031 -2.134233 21 6 0 -3.261116 2.458868 1.325356 22 6 0 2.411911 -1.233555 2.402326 23 6 0 -5.660331 -0.748626 -1.156091 24 6 0 3.943108 -0.572113 0.491567 25 6 0 -2.836291 3.584669 -0.383282 26 6 0 5.139616 -0.645000 1.221765 27 6 0 3.982993 -0.109341 -0.832970 28 6 0 6.342536 -0.258803 0.652487 29 6 0 5.180528 0.278016 -1.414099 30 6 0 6.367948 0.206242 -0.671344 31 6 0 7.605687 0.603697 -1.263632 32 1 0 -1.531014 -2.008840 1.069241 33 1 0 -0.331494 1.063794 1.198761 34 1 0 -1.765607 0.383488 2.000930 35 1 0 -0.133804 -2.135168 -1.652088 36 1 0 -1.794012 -2.674798 -1.327286 37 1 0 -0.424438 -3.511184 -0.570305 38 1 0 -0.985483 1.225380 -1.277928 39 1 0 -2.686366 0.083350 -2.517768 40 1 0 -5.988712 -1.269685 0.918502 41 1 0 -5.088757 -0.202635 -3.151989 42 1 0 -3.687232 2.035985 2.224053 43 1 0 3.095208 -1.209192 3.239885 44 1 0 -2.900752 4.328111 -1.165692 45 1 0 5.137240 -1.017356 2.241169 46 1 0 3.057550 -0.056046 -1.396285 47 1 0 7.264159 -0.319521 1.222264 48 1 0 5.204196 0.637772 -2.437805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454875 0.000000 3 F 8.771110 4.686017 0.000000 4 O 4.545640 4.266736 6.301765 0.000000 5 N 4.998335 3.468238 6.048738 2.944710 0.000000 6 N 2.562172 5.332741 8.687257 3.058257 4.821027 7 N 5.869785 4.596603 6.344607 2.787338 1.350837 8 N 7.094561 4.644456 5.845464 4.734559 2.188144 9 N 9.345233 12.817288 15.677242 9.421899 11.092408 10 C 3.815777 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373409 2.395721 3.814247 12 C 3.593730 2.916440 6.358539 2.409036 1.444788 13 C 4.998378 2.372116 4.137913 2.423563 2.826789 14 C 3.952747 4.110224 6.391103 2.829643 4.997052 15 C 1.749184 4.155664 7.834815 2.983037 4.293786 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233248 3.618393 3.615851 2.751131 3.589285 18 C 2.536737 6.255202 9.944589 4.298683 5.638636 19 C 6.554720 2.338541 2.347876 4.869175 4.354435 20 C 7.394371 4.115342 2.358425 4.140095 4.557672 21 C 5.883988 3.516143 5.730077 4.167392 1.340768 22 C 1.712529 6.013771 10.143942 5.040207 5.810420 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623816 11.078840 5.079814 6.603845 25 C 7.016565 5.125605 6.190767 3.986437 2.087555 26 C 4.702765 8.726354 12.394303 6.453834 7.753084 27 C 4.966845 8.027560 10.984721 4.782845 6.664850 28 C 6.077140 9.994852 13.481764 7.370016 8.774295 29 C 6.285552 9.388491 12.191971 5.954161 7.825430 30 C 6.759512 10.294941 13.392418 7.157999 8.808873 31 C 8.184060 11.681303 14.638995 8.382227 10.048938 32 H 2.797434 2.360922 6.092902 3.311163 4.052529 33 H 3.241572 3.883418 7.410409 2.565922 2.075255 34 H 3.293313 2.292753 6.379815 3.357263 2.058590 35 H 4.400735 4.958607 6.931750 2.533446 5.181144 36 H 4.822409 3.917914 5.456436 3.125665 5.120325 37 H 3.893465 4.631723 7.088358 3.855000 5.911124 38 H 5.145149 4.566462 6.340631 0.976646 2.465612 39 H 6.426967 4.495221 4.501525 2.331782 3.832902 40 H 6.972903 2.577328 2.611571 5.841836 5.044320 41 H 8.347077 5.199730 2.601007 4.762146 5.369175 42 H 5.780773 3.093179 5.749160 4.832927 2.128633 43 H 2.449399 6.824895 11.106591 6.073511 6.613358 44 H 7.958253 6.126308 6.627496 4.578609 3.128740 45 H 4.435313 8.713666 12.651276 6.959311 8.009128 46 H 4.893348 7.393286 10.047550 3.846645 5.986797 47 H 6.780769 10.862229 14.484345 8.413365 9.692517 48 H 7.109454 9.856436 12.292754 6.111018 8.123571 6 7 8 9 10 6 N 0.000000 7 N 5.117064 0.000000 8 N 6.985199 2.255322 0.000000 9 N 7.602970 10.709028 12.825060 0.000000 10 C 3.191199 2.945111 4.383091 10.308072 0.000000 11 C 2.483680 4.439000 5.825802 10.025335 1.556552 12 C 3.571892 2.419616 3.596776 10.385182 1.549792 13 C 4.631426 3.311421 4.125831 11.733445 1.531780 14 C 3.005300 5.365020 6.865226 10.069473 2.546779 15 C 1.297568 4.891382 6.464190 8.861623 2.529188 16 C 5.501107 4.152257 4.297831 12.858923 2.570165 17 C 5.440792 3.592190 4.418227 12.085033 2.544930 18 C 1.375824 5.982568 7.793663 6.859205 4.382384 19 C 6.832221 5.042115 4.744782 14.146642 3.860734 20 C 6.783140 4.579432 4.853495 13.434331 3.840033 21 C 6.065443 2.199277 1.324117 12.360817 3.507277 22 C 2.314955 6.420910 7.943066 7.768023 4.753062 23 C 7.360813 5.196059 4.986813 14.384267 4.326840 24 C 2.448983 6.709319 8.678324 5.391742 5.484778 25 C 6.430934 1.323533 1.353615 11.832988 4.039371 26 C 3.734765 7.909830 9.799198 4.832231 6.781706 27 C 2.828002 6.495759 8.631921 4.832481 5.530449 28 C 4.870184 8.771815 10.743015 3.509818 7.876697 29 C 4.212111 7.515878 9.685742 3.509870 6.824029 30 C 5.063484 8.598241 10.693693 2.592091 7.897706 31 C 6.457879 9.732888 11.845709 1.163535 9.213938 32 H 3.327938 4.925409 5.933540 10.929995 2.141520 33 H 2.999312 2.717538 4.209055 9.418452 2.165570 34 H 4.022753 3.298842 3.917530 11.048365 2.202772 35 H 2.764369 5.292316 7.051405 9.268739 2.819078 36 H 4.039507 5.460193 6.747527 11.021553 2.763151 37 H 3.252143 6.374539 7.830150 10.137780 3.497059 38 H 3.752354 1.945284 4.033720 9.615236 1.929745 39 H 5.199039 3.496122 4.751776 11.357859 2.709179 40 H 7.576646 5.867184 5.274217 15.005319 4.724260 41 H 7.518816 5.168795 5.456910 13.820742 4.711589 42 H 6.403062 3.227062 2.154179 12.973180 3.908238 43 H 3.358837 7.255786 8.682533 7.738178 5.766161 44 H 7.142384 2.102567 2.149672 12.020109 4.873401 45 H 4.093863 8.330761 10.071732 5.636194 7.082056 46 H 2.452287 5.728107 7.917314 5.653432 4.738493 47 H 5.836965 9.733123 11.645968 3.491050 8.862079 48 H 4.845908 7.644566 9.863734 3.491084 7.148708 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905661 3.060890 0.000000 15 C 1.502808 2.892031 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827784 4.486795 17 C 3.560863 3.635363 1.395886 3.611260 4.890552 18 C 3.665174 4.404004 5.861183 4.277684 2.217226 19 C 4.445691 4.370796 2.449857 4.851622 5.829164 20 C 4.740687 4.792128 2.440265 4.674924 6.151899 21 C 4.803753 2.523866 3.402050 5.991556 5.401026 22 C 3.912916 4.503718 6.154436 4.781119 2.437232 23 C 5.074299 5.062673 2.795197 5.183395 6.522050 24 C 4.924530 5.527628 6.982578 5.318027 3.578027 25 C 5.570233 3.465695 4.006463 6.469731 6.135879 26 C 6.153962 6.680181 8.288255 6.583073 4.722117 27 C 5.200635 5.763069 6.971265 5.365749 4.115760 28 C 7.344214 7.806975 9.382602 7.655720 5.970264 29 C 6.562244 7.035220 8.236700 6.632447 5.501279 30 C 7.522309 7.964458 9.362824 7.679844 6.298498 31 C 8.895472 9.287182 10.656596 8.982921 7.708695 32 H 1.094783 2.806548 2.638642 2.154765 2.114112 33 H 2.845088 1.092472 3.455590 4.187980 2.617992 34 H 2.745416 1.088793 2.861043 4.219343 3.076904 35 H 2.163962 4.187656 3.522274 1.090995 2.739824 36 H 2.169373 4.235437 2.686735 1.093193 3.442198 37 H 2.165092 4.704682 4.007920 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786058 3.728871 39 H 3.745914 3.881396 2.131158 3.614596 4.907353 40 H 5.161782 5.049964 3.426966 5.636445 6.479497 41 H 5.623864 5.704642 3.426534 5.379731 7.006987 42 H 4.969405 2.862399 3.711506 6.238378 5.568264 43 H 4.949662 5.364068 7.153250 5.830698 3.498206 44 H 6.419488 4.448443 4.798522 7.183219 6.978369 45 H 6.339652 6.867039 8.569991 6.883391 4.849159 46 H 4.546919 5.148327 6.111363 4.615919 3.708976 47 H 8.285553 8.718879 10.374729 8.627699 6.868258 48 H 7.027532 7.462850 8.476368 6.967848 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620446 6.751667 0.000000 19 C 1.385825 2.786133 7.983546 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439787 4.090469 6.840322 4.147250 4.709969 22 C 6.648508 7.243152 1.373373 8.011347 8.523832 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880885 7.709709 1.467739 9.232354 9.085536 25 C 4.602852 4.080711 7.279535 5.198139 4.728725 26 C 9.106617 9.076535 2.508201 10.473386 10.449395 27 C 8.053435 7.460777 2.478558 9.350516 8.835492 28 C 10.292964 10.057097 3.777477 11.649488 11.440000 29 C 9.369725 8.619472 3.758539 10.646541 9.979852 30 C 10.414137 9.856158 4.267155 11.731514 11.230771 31 C 11.753725 11.065003 5.695684 13.054168 12.426687 32 H 2.755104 3.856967 4.315350 3.989153 4.830251 33 H 4.123338 4.468701 3.612755 5.446804 5.718626 34 H 2.909170 4.161244 4.713627 4.189133 5.156046 35 H 4.550909 3.809525 4.075187 5.572599 4.968494 36 H 3.362224 2.986495 5.339825 4.149031 3.837177 37 H 4.552823 4.616812 4.323542 5.521905 5.572778 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524323 3.870426 2.149189 40 H 2.154289 3.869942 8.651542 1.083857 3.414797 41 H 3.846535 2.167049 8.857360 3.404489 1.084607 42 H 3.347951 4.591116 7.109883 3.980614 5.090026 43 H 7.567311 8.279002 2.219688 8.921911 9.548425 44 H 5.483620 4.605681 7.994925 5.958340 5.140052 45 H 9.245786 9.484203 2.740928 10.618022 10.833706 46 H 7.274593 6.488007 2.666022 8.525473 7.850859 47 H 11.234326 11.094267 4.655302 12.600678 12.476546 48 H 9.697018 8.688896 4.628180 10.915257 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853984 0.000000 23 C 4.711882 8.835076 0.000000 24 C 7.860210 2.536349 9.745357 0.000000 25 C 2.089820 7.649739 5.229712 8.000278 0.000000 26 C 8.956397 3.029933 11.059105 1.403614 9.169589 27 C 7.983182 3.768195 9.669891 1.403619 7.768562 28 C 10.003431 4.411563 12.148238 2.425142 10.004796 29 C 9.139042 4.951281 10.892418 2.426003 8.733036 30 C 10.088609 5.212551 12.075855 2.799652 9.808912 31 C 11.323954 6.617405 13.335200 4.228207 10.894774 32 H 4.797839 4.233773 4.857109 5.688928 5.924602 33 H 3.247298 3.775268 6.101368 4.631257 3.889945 34 H 2.645780 4.497511 5.139780 5.981704 4.132600 35 H 6.304794 4.871534 5.719354 4.864115 6.452119 36 H 5.961831 5.803187 4.322946 6.375270 6.415482 37 H 6.876176 4.697766 5.948903 5.370397 7.496875 38 H 3.671116 5.579688 5.075998 5.536525 3.129237 39 H 4.554451 7.206524 3.375028 7.309970 4.103382 40 H 4.637609 8.530739 2.164087 9.965438 5.932719 41 H 5.520008 9.390060 2.146722 9.746107 5.204134 42 H 1.080769 6.922515 4.803390 8.247774 3.149717 43 H 7.584389 1.081201 9.807966 2.945855 8.443407 44 H 3.135163 8.478635 5.778290 8.578876 1.081215 45 H 9.135384 2.738637 11.322594 2.164555 9.573065 46 H 7.325140 4.028997 8.748647 2.148144 7.001310 47 H 10.886298 5.076644 13.148503 3.409853 10.947125 48 H 9.441360 5.892842 11.027368 3.411068 8.806514 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717231 2.451728 2.451552 1.428556 32 H 6.810332 6.134393 8.076453 7.512754 8.386288 33 H 5.731802 4.911107 6.825713 6.150355 7.008225 34 H 7.024742 6.428084 8.244563 7.740952 8.563130 35 H 6.187778 4.660789 7.125644 5.841423 6.979746 36 H 7.661132 6.340324 8.715501 7.574355 8.680337 37 H 6.510393 5.573775 7.606914 6.818039 7.743770 38 H 6.874855 5.163838 7.721992 6.239850 7.448459 39 H 8.704056 6.881571 9.575419 7.946319 9.241482 40 H 11.149973 10.190631 12.375473 11.514701 12.545638 41 H 11.133060 9.363930 12.047890 10.426384 11.729317 42 H 9.279306 8.531129 10.408272 9.744936 10.622520 43 H 2.927580 4.311147 4.259461 5.312242 5.292636 44 H 9.750862 8.196806 10.477782 9.042790 10.155933 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323095 3.301015 0.000000 34 H 9.926077 2.578044 1.778475 0.000000 35 H 8.219003 3.061664 4.289497 4.727679 0.000000 36 H 9.955246 2.501202 4.743094 4.520060 1.775665 37 H 9.049632 2.483880 4.905982 4.855765 1.774301 38 H 8.613645 4.033235 2.566671 3.473944 3.486924 39 H 10.381231 4.310305 4.507691 4.621310 3.490959 40 H 13.895286 4.521078 6.125993 4.662537 6.452670 41 H 12.859431 5.808502 6.569963 6.159499 5.525933 42 H 11.905688 4.726889 3.641066 2.544243 6.711918 43 H 6.626662 5.172336 4.590746 5.263000 5.934253 44 H 11.147471 6.857700 4.779904 5.184215 7.047450 45 H 4.583085 6.842665 5.943472 7.047651 6.647621 46 H 4.597652 5.563016 4.412927 5.915835 3.817451 47 H 2.673696 8.957247 7.720625 9.090501 8.141765 48 H 2.673388 8.041578 6.637015 8.267115 6.066366 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983409 4.821882 0.000000 39 H 3.133835 4.672216 2.394669 0.000000 40 H 4.961191 6.180778 6.006827 4.954205 0.000000 41 H 4.505161 6.274350 4.731616 2.501101 4.303187 42 H 6.195786 7.016078 4.496710 5.224881 4.234233 43 H 6.849199 5.674912 6.556662 8.261225 9.376038 44 H 7.091665 8.242643 3.647984 4.460053 6.724187 45 H 7.970147 6.712363 7.409565 9.223223 11.207138 46 H 5.513645 4.974381 4.242897 5.854035 9.416264 47 H 9.700412 8.515546 8.757526 10.637814 13.290360 48 H 7.821847 7.237604 6.324770 7.910420 11.839949 41 42 43 44 45 41 H 0.000000 42 H 5.989785 0.000000 43 H 10.432952 7.587133 0.000000 44 H 5.409288 4.166865 9.274824 0.000000 45 H 11.589691 9.337800 2.281256 10.236700 0.000000 46 H 8.334645 7.935712 4.777577 7.401038 4.298872 47 H 13.105047 11.246553 4.716191 11.429270 2.459456 48 H 10.351870 10.136341 6.332083 8.995946 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1768563169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1225973982 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 814 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 3.69D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001215 -0.000001798 -0.000001573 2 9 0.000000798 -0.000001198 0.000000996 3 9 -0.000000706 0.000000870 0.000002691 4 8 -0.000000642 0.000000745 0.000000434 5 7 0.000000224 -0.000000641 0.000002334 6 7 0.000000218 -0.000000158 -0.000001425 7 7 -0.000000043 0.000000124 0.000002564 8 7 0.000000270 -0.000000458 0.000004007 9 7 -0.000000836 0.000001223 -0.000003396 10 6 0.000000066 -0.000000083 0.000000730 11 6 0.000000131 -0.000000066 -0.000000583 12 6 0.000000543 -0.000000657 0.000001154 13 6 -0.000000182 0.000000333 0.000000984 14 6 -0.000000359 0.000000441 -0.000001315 15 6 0.000000428 -0.000000588 -0.000000902 16 6 0.000000165 -0.000000413 0.000001488 17 6 -0.000000827 0.000001110 0.000001504 18 6 0.000000338 -0.000000765 -0.000001911 19 6 0.000000153 -0.000000169 0.000001890 20 6 -0.000001043 0.000001307 0.000002036 21 6 0.000000759 -0.000000875 0.000003168 22 6 0.000001202 -0.000001545 -0.000001780 23 6 -0.000000440 0.000000751 0.000002105 24 6 0.000000369 -0.000000299 -0.000002175 25 6 -0.000000392 0.000000224 0.000003942 26 6 0.000000713 -0.000000752 -0.000002814 27 6 -0.000000378 0.000000659 -0.000002052 28 6 0.000000255 -0.000000405 -0.000003096 29 6 -0.000000560 0.000000955 -0.000002126 30 6 -0.000000302 0.000000524 -0.000002907 31 6 -0.000000711 0.000000878 -0.000003062 32 1 0.000000561 -0.000000739 -0.000000576 33 1 0.000000540 -0.000000769 0.000000901 34 1 0.000000899 -0.000001384 0.000001071 35 1 -0.000000736 0.000001083 -0.000001301 36 1 -0.000000578 0.000000838 -0.000000893 37 1 -0.000000230 0.000000369 -0.000002079 38 1 -0.000000594 0.000000849 0.000001313 39 1 -0.000001127 0.000001612 0.000001365 40 1 0.000000453 -0.000000684 0.000002000 41 1 -0.000001471 0.000002001 0.000002265 42 1 0.000001001 -0.000001458 0.000003065 43 1 0.000001586 -0.000002086 -0.000002224 44 1 -0.000000554 0.000000694 0.000004213 45 1 0.000001040 -0.000001455 -0.000003018 46 1 -0.000000640 0.000000943 -0.000001435 47 1 0.000000579 -0.000000745 -0.000003583 48 1 -0.000001155 0.000001655 -0.000001996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004213 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000040 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -7.28D-12 DEPred=-1.42D-11 R= 5.14D-01 Trust test= 5.14D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.54865427D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 -0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 -0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A85 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00000 -0.00000 3.12622 D5 -2.85312 0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 -0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 0.00000 0.00000 0.00001 0.00001 3.00617 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01164 0.00000 0.00000 0.00001 0.00001 -1.01163 D11 1.06832 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0.00000 0.00000 0.00784 D104 -3.12118 -0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.440147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632933 2.627157 2 9 0 -3.562640 -1.018299 1.751374 3 9 0 -6.953620 -0.906249 -1.480879 4 8 0 -0.769910 0.275701 -1.203497 5 7 0 -2.138931 1.986191 0.764070 6 7 0 1.556362 -1.068370 0.257616 7 7 0 -1.855376 2.696712 -0.349265 8 7 0 -3.726538 3.486164 0.631548 9 7 0 8.613716 0.927786 -1.745950 10 6 0 -1.497854 -0.216114 -0.101704 11 6 0 -0.873062 -1.582483 0.305143 12 6 0 -1.381962 0.793743 1.068172 13 6 0 -2.971753 -0.418651 -0.466330 14 6 0 -0.802275 -2.536196 -0.888776 15 6 0 0.489346 -1.405880 0.914312 16 6 0 -3.934341 -0.803528 0.467703 17 6 0 -3.417784 -0.208115 -1.772174 18 6 0 2.655955 -0.964156 1.077936 19 6 0 -5.274488 -0.974044 0.158768 20 6 0 -4.752336 -0.368043 -2.134219 21 6 0 -3.261067 2.458895 1.325337 22 6 0 2.411908 -1.233594 2.402322 23 6 0 -5.660343 -0.748616 -1.156065 24 6 0 3.943098 -0.572114 0.491571 25 6 0 -2.836251 3.584666 -0.383322 26 6 0 5.139612 -0.645041 1.221756 27 6 0 3.982974 -0.109283 -0.832945 28 6 0 6.342528 -0.258822 0.652486 29 6 0 5.180505 0.278095 -1.414067 30 6 0 6.367931 0.206283 -0.671324 31 6 0 7.605666 0.603761 -1.263604 32 1 0 -1.531023 -2.008846 1.069243 33 1 0 -0.331470 1.063780 1.198725 34 1 0 -1.765585 0.383496 2.000910 35 1 0 -0.133810 -2.135211 -1.652082 36 1 0 -1.794024 -2.674821 -1.327281 37 1 0 -0.424461 -3.511214 -0.570287 38 1 0 -0.985479 1.225345 -1.277963 39 1 0 -2.686379 0.083313 -2.517775 40 1 0 -5.988713 -1.269646 0.918537 41 1 0 -5.088778 -0.202656 -3.151975 42 1 0 -3.687176 2.036031 2.224047 43 1 0 3.095208 -1.209239 3.239880 44 1 0 -2.900713 4.328099 -1.165740 45 1 0 5.137242 -1.017445 2.241143 46 1 0 3.057526 -0.055959 -1.396250 47 1 0 7.264156 -0.319570 1.222252 48 1 0 5.204167 0.637898 -2.437757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454871 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545662 4.266737 6.301763 0.000000 5 N 4.998360 3.468239 6.048739 2.944710 0.000000 6 N 2.562172 5.332729 8.687257 3.058255 4.820999 7 N 5.869814 4.596601 6.344602 2.787336 1.350837 8 N 7.094583 4.644465 5.845485 4.734565 2.188144 9 N 9.345230 12.817260 15.677241 9.421884 11.092332 10 C 3.815791 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395722 3.814246 12 C 3.593754 2.916440 6.358539 2.409037 1.444788 13 C 4.998384 2.372116 4.137913 2.423562 2.826791 14 C 3.952735 4.110233 6.391116 2.829640 4.997052 15 C 1.749183 4.155657 7.834815 2.983045 4.293782 16 C 5.235002 1.353550 3.594936 3.737816 3.330745 17 C 6.233254 3.618393 3.615851 2.751129 3.589288 18 C 2.536736 6.255188 9.944588 4.298690 5.638616 19 C 6.554717 2.338541 2.347876 4.869174 4.354435 20 C 7.394374 4.115342 2.358425 4.140093 4.557674 21 C 5.884008 3.516153 5.730095 4.167398 1.340768 22 C 1.712529 6.013761 10.143940 5.040225 5.810424 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623798 11.078839 5.079813 6.603807 25 C 7.016592 5.125608 6.190774 3.986440 2.087555 26 C 4.702764 8.726340 12.394302 6.453842 7.753067 27 C 4.966843 8.027534 10.984719 4.782826 6.664772 28 C 6.077139 9.994835 13.481764 7.370018 8.774263 29 C 6.285550 9.388463 12.191970 5.954140 7.825345 30 C 6.759511 10.294917 13.392417 7.157989 8.808810 31 C 8.184058 11.681277 14.638994 8.382214 10.048868 32 H 2.797430 2.360922 6.092897 3.311163 4.052531 33 H 3.241604 3.883418 7.410409 2.565925 2.075255 34 H 3.293332 2.292750 6.379812 3.357263 2.058590 35 H 4.400722 4.958617 6.931773 2.533446 5.181145 36 H 4.822400 3.917931 5.456452 3.125654 5.120327 37 H 3.893443 4.631728 7.088366 3.854999 5.911124 38 H 5.145175 4.566462 6.340629 0.976647 2.465611 39 H 6.426976 4.495221 4.501526 2.331779 3.832904 40 H 6.972897 2.577328 2.611570 5.841835 5.044320 41 H 8.347081 5.199730 2.601008 4.762144 5.369177 42 H 5.780788 3.093196 5.749187 4.832935 2.128633 43 H 2.449400 6.824885 11.106588 6.073532 6.613366 44 H 7.958281 6.126310 6.627501 4.578610 3.128740 45 H 4.435313 8.713658 12.651275 6.959326 8.009137 46 H 4.893346 7.393256 10.047548 3.846612 5.986696 47 H 6.780769 10.862215 14.484345 8.413371 9.692497 48 H 7.109452 9.856404 12.292753 6.110988 8.123464 6 7 8 9 10 6 N 0.000000 7 N 5.117040 0.000000 8 N 6.985172 2.255322 0.000000 9 N 7.602970 10.708954 12.824962 0.000000 10 C 3.191189 2.945109 4.383099 10.308049 0.000000 11 C 2.483681 4.438997 5.825808 10.025336 1.556551 12 C 3.571864 2.419616 3.596777 10.385125 1.549792 13 C 4.631421 3.311418 4.125847 11.733431 1.531781 14 C 3.005310 5.365017 6.865239 10.069498 2.546780 15 C 1.297568 4.891381 6.464188 8.861623 2.529189 16 C 5.501100 4.152254 4.297846 12.858905 2.570165 17 C 5.440792 3.592188 4.418247 12.085030 2.544930 18 C 1.375824 5.982555 7.793640 6.859204 4.382379 19 C 6.832217 5.042111 4.744800 14.146629 3.860735 20 C 6.783142 4.579429 4.853518 13.434332 3.840033 21 C 6.065415 2.199277 1.324117 12.360727 3.507285 22 C 2.314956 6.420923 7.943065 7.768020 4.753068 23 C 7.360812 5.196055 4.986835 14.384263 4.326840 24 C 2.448983 6.709287 8.678279 5.391740 5.484767 25 C 6.430910 1.323533 1.353615 11.832899 4.039375 26 C 3.734763 7.909821 9.799174 4.832231 6.781702 27 C 2.828006 6.495681 8.631833 4.832480 5.530424 28 C 4.870183 8.771791 10.742972 3.509818 7.876688 29 C 4.212114 7.515792 9.685642 3.509869 6.824003 30 C 5.063484 8.598182 10.693615 2.592090 7.897687 31 C 6.457880 9.732819 11.845619 1.163535 9.213917 32 H 3.327939 4.925408 5.933548 10.929998 2.141520 33 H 2.999277 2.717541 4.209052 9.418384 2.165571 34 H 4.022726 3.298841 3.917529 11.048307 2.202771 35 H 2.764376 5.292315 7.051419 9.268763 2.819081 36 H 4.039514 5.460187 6.747544 11.021575 2.763149 37 H 3.252164 6.374536 7.830161 10.137827 3.497059 38 H 3.752344 1.945281 4.033725 9.615201 1.929745 39 H 5.199040 3.496120 4.751795 11.357860 2.709178 40 H 7.576641 5.867180 5.274232 15.005303 4.724261 41 H 7.518820 5.168792 5.456934 13.820751 4.711589 42 H 6.403034 3.227062 2.154179 12.973088 3.908249 43 H 3.358837 7.255804 8.682535 7.738172 5.766168 44 H 7.142362 2.102566 2.149672 12.020018 4.873403 45 H 4.093858 8.330779 10.071737 5.636195 7.082059 46 H 2.452294 5.728000 7.917204 5.653431 4.738458 47 H 5.836963 9.733112 11.645939 3.491050 8.862075 48 H 4.845912 7.644452 9.863606 3.491082 7.148675 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905660 3.060897 0.000000 15 C 1.502808 2.892025 3.854868 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827795 4.486792 17 C 3.560863 3.635363 1.395886 3.611266 4.890554 18 C 3.665174 4.403984 5.861180 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851635 5.829161 20 C 4.740688 4.792128 2.440265 4.674933 6.151901 21 C 4.803759 2.523866 3.402065 5.991568 5.401021 22 C 3.912916 4.503721 6.154438 4.781115 2.437232 23 C 5.074300 5.062672 2.795197 5.183407 6.522050 24 C 4.924530 5.527595 6.982571 5.318039 3.578027 25 C 5.570236 3.465695 4.006470 6.469737 6.135879 26 C 6.153960 6.680166 8.288253 6.583072 4.722115 27 C 5.200638 5.763006 6.971251 5.365782 4.115763 28 C 7.344213 7.806948 9.382597 7.655725 5.970263 29 C 6.562248 7.035153 8.236685 6.632482 5.501281 30 C 7.522310 7.964408 9.362813 7.679865 6.298498 31 C 8.895473 9.287127 10.656583 8.982944 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187975 2.617986 34 H 2.745413 1.088793 2.861041 4.219342 3.076894 35 H 2.163962 4.187653 3.522287 1.090995 2.739822 36 H 2.169374 4.235438 2.686742 1.093193 3.442199 37 H 2.165093 4.704680 4.007924 1.093087 2.733406 38 H 3.225331 2.418228 2.703101 3.786056 3.728877 39 H 3.745912 3.881396 2.131157 3.614597 4.907357 40 H 5.161783 5.049963 3.426966 5.636459 6.479493 41 H 5.623864 5.704642 3.426534 5.379739 7.006990 42 H 4.969414 2.862401 3.711526 6.238395 5.568258 43 H 4.949662 5.364075 7.153254 5.830693 3.498206 44 H 6.419489 4.448443 4.798526 7.183223 6.978369 45 H 6.339646 6.867043 8.569992 6.883375 4.849154 46 H 4.546926 5.148245 6.111343 4.615969 3.708980 47 H 8.285550 8.718862 10.374727 8.627698 6.868256 48 H 7.027538 7.462768 8.476348 6.967894 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620438 6.751669 0.000000 19 C 1.385825 2.786133 7.983539 0.000000 20 C 2.762021 1.392007 8.096671 2.428512 0.000000 21 C 3.439802 4.090487 6.840295 4.147266 4.709989 22 C 6.648503 7.243158 1.373373 8.011342 8.523837 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880874 7.709711 1.467739 9.232346 9.085539 25 C 4.602857 4.080721 7.279518 5.198144 4.728735 26 C 9.106610 9.076539 2.508201 10.473379 10.449399 27 C 8.053418 7.460773 2.478558 9.350503 8.835491 28 C 10.292954 10.057100 3.777476 11.649480 11.440004 29 C 9.369706 8.619468 3.758539 10.646528 9.979852 30 C 10.414121 9.856157 4.267154 11.731503 11.230773 31 C 11.753708 11.065001 5.695683 13.054156 12.426689 32 H 2.755101 3.856962 4.315350 3.989149 4.830245 33 H 4.123337 4.468702 3.612730 5.446803 5.718627 34 H 2.909167 4.161241 4.713604 4.189129 5.156044 35 H 4.550924 3.809542 4.075188 5.572617 4.968514 36 H 3.362241 2.986497 5.339828 4.149050 3.837184 37 H 4.552829 4.616815 4.323553 5.521913 5.572783 38 H 3.982394 2.866211 4.858417 5.029623 4.178669 39 H 3.355141 1.084345 6.524329 3.870426 2.149190 40 H 2.154289 3.869942 8.651533 1.083857 3.414797 41 H 3.846536 2.167049 8.857365 3.404489 1.084607 42 H 3.347974 4.591138 7.109852 3.980640 5.090052 43 H 7.567307 8.279010 2.219687 8.921905 9.548429 44 H 5.483623 4.605688 7.994911 5.958343 5.140060 45 H 9.245782 9.484208 2.740926 10.618018 10.833710 46 H 7.274572 6.487998 2.666023 8.525458 7.850857 47 H 11.234318 11.094271 4.655301 12.600672 12.476551 48 H 9.696996 8.688888 4.628180 10.915242 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853979 0.000000 23 C 4.711900 8.835075 0.000000 24 C 7.860165 2.536349 9.745355 0.000000 25 C 2.089819 7.649747 5.229719 8.000240 0.000000 26 C 8.956370 3.029934 11.059104 1.403614 9.169574 27 C 7.983098 3.768192 9.669886 1.403619 7.768478 28 C 10.003388 4.411562 12.148237 2.425141 10.004764 29 C 9.138948 4.951278 10.892414 2.426002 8.732940 30 C 10.088535 5.212549 12.075851 2.799651 9.808843 31 C 11.323870 6.617401 13.335196 4.228206 10.894693 32 H 4.797848 4.233772 4.857104 5.688929 5.924605 33 H 3.247294 3.775275 6.101368 4.631215 3.889945 34 H 2.645779 4.497507 5.139776 5.981669 4.132599 35 H 6.304805 4.871528 5.719374 4.864124 6.452127 36 H 5.961848 5.803184 4.322962 6.375279 6.415487 37 H 6.876186 4.697760 5.948911 5.370422 7.496880 38 H 3.671120 5.579706 5.075996 5.536514 3.129239 39 H 4.554467 7.206534 3.375028 7.309974 4.103392 40 H 4.637624 8.530730 2.164087 9.965427 5.932723 41 H 5.520027 9.390066 2.146722 9.746113 5.204145 42 H 1.080769 6.922504 4.803416 8.247726 3.149716 43 H 7.584386 1.081201 9.807965 2.945852 8.443419 44 H 3.135163 8.478646 5.778294 8.578842 1.081215 45 H 9.135384 2.738639 11.322594 2.164555 9.573079 46 H 7.325036 4.028994 8.748640 2.148144 7.001199 47 H 10.886267 5.076644 13.148503 3.409853 10.947107 48 H 9.441244 5.892839 11.027362 3.411068 8.806388 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134397 8.076453 7.512759 8.386290 33 H 5.731783 4.911027 6.825680 6.150273 7.008164 34 H 7.024722 6.428024 8.244533 7.740888 8.563080 35 H 6.187773 4.660823 7.125646 5.841458 6.979765 36 H 7.661130 6.340351 8.715505 7.574385 8.680355 37 H 6.510398 5.573832 7.606929 6.818099 7.743810 38 H 6.874858 5.163796 7.721986 6.239805 7.448432 39 H 8.704064 6.881570 9.575426 7.946319 9.241485 40 H 11.149964 10.190617 12.375462 11.514685 12.545624 41 H 11.133068 9.363936 12.047898 10.426391 11.729325 42 H 9.279274 8.531047 10.408224 9.744844 10.622445 43 H 2.927581 4.311141 4.259459 5.312236 5.292631 44 H 9.750850 8.196722 10.477752 9.042692 10.155864 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323029 3.301018 0.000000 34 H 9.926022 2.578046 1.778475 0.000000 35 H 8.219024 3.061664 4.289488 4.727676 0.000000 36 H 9.955266 2.501204 4.743090 4.520062 1.775665 37 H 9.049676 2.483878 4.905978 4.855763 1.774301 38 H 8.613614 4.033235 2.566674 3.473943 3.486924 39 H 10.381233 4.310299 4.507692 4.621308 3.490971 40 H 13.895270 4.521076 6.125992 4.662533 6.452688 41 H 12.859439 5.808496 6.569964 6.159497 5.525953 42 H 11.905603 4.726902 3.641060 2.544243 6.711933 43 H 6.626656 5.172335 4.590757 5.262999 5.934245 44 H 11.147388 6.857702 4.779904 5.184215 7.047457 45 H 4.583086 6.842660 5.943479 7.047650 6.647600 46 H 4.597651 5.563022 4.412823 5.915761 3.817508 47 H 2.673696 8.957245 7.720605 9.090480 8.141759 48 H 2.673387 8.041585 6.636916 8.267038 6.066416 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983400 4.821881 0.000000 39 H 3.133827 4.672216 2.394668 0.000000 40 H 4.961213 6.180787 6.006825 4.954205 0.000000 41 H 4.505165 6.274354 4.731615 2.501102 4.303187 42 H 6.195812 7.016092 4.496716 5.224900 4.234257 43 H 6.849196 5.674904 6.556684 8.261237 9.376028 44 H 7.091667 8.242646 3.647985 4.460061 6.724189 45 H 7.970132 6.712344 7.409583 9.223232 11.207131 46 H 5.513687 4.974459 4.242832 5.854030 9.416248 47 H 9.700410 8.515552 8.757529 10.637822 13.290351 48 H 7.821888 7.237681 6.324708 7.910416 11.839932 41 42 43 44 45 41 H 0.000000 42 H 5.989810 0.000000 43 H 10.432960 7.587122 0.000000 44 H 5.409298 4.166864 9.274841 0.000000 45 H 11.589698 9.337792 2.281264 10.236719 0.000000 46 H 8.334649 7.935615 4.777570 7.400926 4.298872 47 H 13.105057 11.246516 4.716192 11.429256 2.459457 48 H 10.351877 10.136230 6.332076 8.995814 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772912741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230324152 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3654 1998. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3344 2804. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001336 -0.000001671 -0.000001204 2 9 0.000000851 -0.000001216 0.000001061 3 9 -0.000000749 0.000000882 0.000002643 4 8 -0.000000469 0.000000782 0.000000658 5 7 0.000000086 -0.000000472 0.000002689 6 7 0.000000201 -0.000000155 -0.000001468 7 7 -0.000000084 0.000000176 0.000002717 8 7 0.000000300 -0.000000676 0.000004277 9 7 -0.000000784 0.000001225 -0.000003405 10 6 -0.000000267 0.000000099 0.000000501 11 6 0.000000080 -0.000000362 -0.000000737 12 6 0.000000504 -0.000000760 0.000001210 13 6 -0.000000373 0.000000165 0.000001247 14 6 -0.000000409 0.000000657 -0.000001227 15 6 0.000000488 -0.000000633 -0.000001236 16 6 0.000000380 -0.000000251 0.000000968 17 6 -0.000000618 0.000001103 0.000001731 18 6 0.000000586 -0.000000654 -0.000001806 19 6 0.000000149 -0.000000194 0.000001928 20 6 -0.000000900 0.000001390 0.000001893 21 6 0.000000659 -0.000000989 0.000003013 22 6 0.000001055 -0.000001597 -0.000001952 23 6 -0.000000593 0.000000600 0.000002369 24 6 0.000000222 -0.000000278 -0.000002196 25 6 -0.000000234 0.000000421 0.000003429 26 6 0.000000500 -0.000000758 -0.000002776 27 6 -0.000000388 0.000000509 -0.000001825 28 6 0.000000356 -0.000000315 -0.000003193 29 6 -0.000000615 0.000000974 -0.000002245 30 6 -0.000000237 0.000000505 -0.000002809 31 6 -0.000000668 0.000000857 -0.000003099 32 1 0.000000549 -0.000000732 -0.000000564 33 1 0.000000596 -0.000000831 0.000000876 34 1 0.000001001 -0.000001302 0.000001093 35 1 -0.000000746 0.000001060 -0.000001310 36 1 -0.000000553 0.000000843 -0.000000873 37 1 -0.000000206 0.000000342 -0.000002084 38 1 -0.000000596 0.000000790 0.000001272 39 1 -0.000001235 0.000001614 0.000001310 40 1 0.000000444 -0.000000688 0.000001979 41 1 -0.000001487 0.000002012 0.000002242 42 1 0.000001095 -0.000001503 0.000002984 43 1 0.000001492 -0.000002127 -0.000002237 44 1 -0.000000592 0.000000760 0.000004216 45 1 0.000001086 -0.000001402 -0.000003067 46 1 -0.000000655 0.000000917 -0.000001449 47 1 0.000000581 -0.000000728 -0.000003568 48 1 -0.000001139 0.000001610 -0.000001975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004277 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000062 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 1.82D-12 DEPred=-1.44D-11 R=-1.26D-01 Trust test=-1.26D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-7.08636333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000432 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-4.420855D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761840 -1.632851 2.627167 2 9 0 -3.562654 -1.018342 1.751351 3 9 0 -6.953594 -0.906283 -1.480943 4 8 0 -0.769905 0.275765 -1.203454 5 7 0 -2.138984 1.986193 0.764128 6 7 0 1.556376 -1.068354 0.257615 7 7 0 -1.855421 2.696745 -0.349186 8 7 0 -3.726632 3.486120 0.631595 9 7 0 8.613759 0.927639 -1.746007 10 6 0 -1.497858 -0.216084 -0.101683 11 6 0 -0.873050 -1.582452 0.305143 12 6 0 -1.381997 0.793753 1.068216 13 6 0 -2.971749 -0.418636 -0.466332 14 6 0 -0.802252 -2.536144 -0.888791 15 6 0 0.489357 -1.405842 0.914313 16 6 0 -3.934342 -0.803550 0.467679 17 6 0 -3.417767 -0.208079 -1.772177 18 6 0 2.655967 -0.964122 1.077936 19 6 0 -5.274483 -0.974084 0.158724 20 6 0 -4.752312 -0.368022 -2.134243 21 6 0 -3.261151 2.458849 1.325374 22 6 0 2.411913 -1.233526 2.402327 23 6 0 -5.660324 -0.748634 -1.156109 24 6 0 3.943116 -0.572112 0.491564 25 6 0 -2.836322 3.584672 -0.383249 26 6 0 5.139619 -0.644965 1.221774 27 6 0 3.983009 -0.109389 -0.832990 28 6 0 6.342541 -0.258784 0.652491 29 6 0 5.180547 0.277951 -1.414125 30 6 0 6.367962 0.206211 -0.671358 31 6 0 7.605704 0.603647 -1.263651 32 1 0 -1.531006 -2.008835 1.069237 33 1 0 -0.331512 1.063805 1.198784 34 1 0 -1.765622 0.383482 2.000942 35 1 0 -0.133799 -2.135136 -1.652095 36 1 0 -1.794002 -2.674781 -1.327293 37 1 0 -0.424419 -3.511161 -0.570320 38 1 0 -0.985488 1.225406 -1.277905 39 1 0 -2.686358 0.083378 -2.517763 40 1 0 -5.988711 -1.269715 0.918478 41 1 0 -5.088744 -0.202618 -3.151999 42 1 0 -3.687270 2.035952 2.224063 43 1 0 3.095208 -1.209159 3.239889 44 1 0 -2.900785 4.328121 -1.165652 45 1 0 5.137237 -1.017280 2.241193 46 1 0 3.057571 -0.056120 -1.396315 47 1 0 7.264159 -0.319475 1.222278 48 1 0 5.204222 0.637669 -2.437844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454876 0.000000 3 F 8.771111 4.686017 0.000000 4 O 4.545625 4.266735 6.301766 0.000000 5 N 4.998317 3.468237 6.048738 2.944710 0.000000 6 N 2.562172 5.332750 8.687258 3.058261 4.821047 7 N 5.869764 4.596604 6.344609 2.787340 1.350837 8 N 7.094544 4.644450 5.845451 4.734556 2.188144 9 N 9.345234 12.817308 15.677245 9.421913 11.092466 10 C 3.815768 2.888032 5.669549 1.409160 2.451672 11 C 2.840281 3.105432 6.373408 2.395720 3.814247 12 C 3.593712 2.916440 6.358540 2.409035 1.444788 13 C 4.998373 2.372116 4.137913 2.423563 2.826788 14 C 3.952756 4.110217 6.391095 2.829645 4.997051 15 C 1.749185 4.155668 7.834815 2.983032 4.293790 16 C 5.235002 1.353551 3.594936 3.737816 3.330744 17 C 6.233243 3.618393 3.615851 2.751132 3.589284 18 C 2.536737 6.255212 9.944591 4.298681 5.638652 19 C 6.554721 2.338541 2.347876 4.869176 4.354435 20 C 7.394368 4.115342 2.358426 4.140096 4.557670 21 C 5.883972 3.516137 5.730067 4.167389 1.340768 22 C 1.712529 6.013777 10.143944 5.040196 5.810417 23 C 7.505944 3.595314 1.342728 4.996782 4.854526 24 C 3.975738 7.623829 11.078842 5.079817 6.603874 25 C 7.016546 5.125603 6.190762 3.986437 2.087556 26 C 4.702765 8.726363 12.394304 6.453831 7.753095 27 C 4.966846 8.027580 10.984725 4.782863 6.664912 28 C 6.077140 9.994864 13.481766 7.370018 8.774318 29 C 6.285553 9.388513 12.191975 5.954180 7.825497 30 C 6.759514 10.294959 13.392421 7.158010 8.808921 31 C 8.184062 11.681322 14.638998 8.382240 10.048993 32 H 2.797436 2.360921 6.092906 3.311163 4.052528 33 H 3.241550 3.883419 7.410409 2.565920 2.075255 34 H 3.293299 2.292755 6.379818 3.357262 2.058590 35 H 4.400743 4.958600 6.931737 2.533447 5.181144 36 H 4.822416 3.917903 5.456426 3.125672 5.120324 37 H 3.893480 4.631719 7.088353 3.855000 5.911124 38 H 5.145131 4.566462 6.340632 0.976646 2.465613 39 H 6.426960 4.495221 4.501525 2.331784 3.832901 40 H 6.972906 2.577328 2.611571 5.841836 5.044320 41 H 8.347074 5.199730 2.601008 4.762147 5.369173 42 H 5.780760 3.093169 5.749147 4.832923 2.128632 43 H 2.449398 6.824901 11.106593 6.073499 6.613352 44 H 7.958233 6.126307 6.627492 4.578610 3.128741 45 H 4.435313 8.713670 12.651277 6.959302 8.009118 46 H 4.893350 7.393311 10.047556 3.846676 5.986880 47 H 6.780769 10.862238 14.484345 8.413363 9.692529 48 H 7.109456 9.856462 12.292760 6.111046 8.123658 6 7 8 9 10 6 N 0.000000 7 N 5.117083 0.000000 8 N 6.985218 2.255322 0.000000 9 N 7.602969 10.709089 12.825135 0.000000 10 C 3.191208 2.945112 4.383086 10.308090 0.000000 11 C 2.483680 4.439001 5.825798 10.025334 1.556552 12 C 3.571911 2.419616 3.596776 10.385226 1.549792 13 C 4.631431 3.311422 4.125823 11.733457 1.531780 14 C 3.005293 5.365023 6.865219 10.069453 2.546779 15 C 1.297568 4.891384 6.464192 8.861622 2.529189 16 C 5.501113 4.152258 4.297823 12.858937 2.570164 17 C 5.440793 3.592191 4.418215 12.085039 2.544929 18 C 1.375824 5.982579 7.793681 6.859205 4.382388 19 C 6.832225 5.042117 4.744772 14.146654 3.860734 20 C 6.783140 4.579433 4.853482 13.434333 3.840033 21 C 6.065463 2.199277 1.324117 12.360885 3.507272 22 C 2.314955 6.420903 7.943065 7.768025 4.753058 23 C 7.360815 5.196061 4.986801 14.384273 4.326840 24 C 2.448982 6.709346 8.678358 5.391742 5.484788 25 C 6.430952 1.323533 1.353615 11.833059 4.039370 26 C 3.734767 7.909837 9.799213 4.832231 6.781709 27 C 2.827999 6.495824 8.631991 4.832481 5.530471 28 C 4.870185 8.771835 10.743044 3.509818 7.876704 29 C 4.212109 7.515950 9.685823 3.509870 6.824051 30 C 5.063483 8.598290 10.693752 2.592090 7.897721 31 C 6.457879 9.732943 11.845778 1.163535 9.213955 32 H 3.327937 4.925410 5.933535 10.929993 2.141520 33 H 2.999337 2.717536 4.209057 9.418503 2.165571 34 H 4.022772 3.298842 3.917529 11.048407 2.202773 35 H 2.764364 5.292318 7.051398 9.268721 2.819077 36 H 4.039501 5.460197 6.747518 11.021535 2.763152 37 H 3.252128 6.374541 7.830144 10.137744 3.497060 38 H 3.752363 1.945287 4.033719 9.615265 1.929746 39 H 5.199039 3.496123 4.751766 11.357863 2.709180 40 H 7.576651 5.867186 5.274208 15.005332 4.724260 41 H 7.518815 5.168795 5.456896 13.820741 4.711589 42 H 6.403082 3.227061 2.154179 12.973246 3.908233 43 H 3.358837 7.255775 8.682531 7.738182 5.766156 44 H 7.142402 2.102567 2.149672 12.020183 4.873401 45 H 4.093868 8.330745 10.071723 5.636194 7.082052 46 H 2.452282 5.728197 7.917405 5.653432 4.738523 47 H 5.836967 9.733130 11.645985 3.491050 8.862083 48 H 4.845904 7.644661 9.863838 3.491084 7.148736 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905661 3.060886 0.000000 15 C 1.502808 2.892035 3.854868 2.489382 0.000000 16 C 3.163008 3.070258 1.395393 3.827778 4.486797 17 C 3.560863 3.635362 1.395886 3.611257 4.890550 18 C 3.665174 4.404018 5.861187 4.277680 2.217226 19 C 4.445690 4.370797 2.449857 4.851615 5.829166 20 C 4.740687 4.792127 2.440265 4.674919 6.151898 21 C 4.803750 2.523866 3.402042 5.991550 5.401029 22 C 3.912916 4.503716 6.154435 4.781122 2.437232 23 C 5.074298 5.062673 2.795197 5.183388 6.522050 24 C 4.924530 5.527652 6.982584 5.318019 3.578027 25 C 5.570233 3.465695 4.006460 6.469729 6.135881 26 C 6.153964 6.680191 8.288257 6.583075 4.722118 27 C 5.200632 5.763119 6.971279 5.365723 4.115759 28 C 7.344216 7.806993 9.382607 7.655716 5.970265 29 C 6.562242 7.035272 8.236715 6.632420 5.501277 30 C 7.522309 7.964495 9.362835 7.679829 6.298498 31 C 8.895471 9.287222 10.656607 8.982902 7.708694 32 H 1.094783 2.806547 2.638645 2.154765 2.114112 33 H 2.845090 1.092472 3.455590 4.187983 2.617996 34 H 2.745417 1.088793 2.861045 4.219343 3.076909 35 H 2.163962 4.187658 3.522267 1.090995 2.739826 36 H 2.169373 4.235437 2.686732 1.093193 3.442198 37 H 2.165092 4.704683 4.007919 1.093087 2.733403 38 H 3.225330 2.418228 2.703102 3.786060 3.728868 39 H 3.745915 3.881396 2.131158 3.614596 4.907351 40 H 5.161780 5.049964 3.426966 5.636437 6.479500 41 H 5.623864 5.704642 3.426534 5.379727 7.006985 42 H 4.969400 2.862398 3.711496 6.238369 5.568267 43 H 4.949661 5.364064 7.153248 5.830701 3.498206 44 H 6.419488 4.448443 4.798519 7.183218 6.978370 45 H 6.339657 6.867032 8.569989 6.883406 4.849163 46 H 4.546915 5.148394 6.111382 4.615879 3.708973 47 H 8.285555 8.718889 10.374731 8.627701 6.868259 48 H 7.027528 7.462915 8.476387 6.967811 6.135377 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620451 6.751666 0.000000 19 C 1.385825 2.786133 7.983551 0.000000 20 C 2.762020 1.392007 8.096668 2.428512 0.000000 21 C 3.439778 4.090459 6.840340 4.147241 4.709959 22 C 6.648511 7.243148 1.373373 8.011350 8.523830 23 C 2.370383 2.387635 8.613831 1.388700 1.387839 24 C 7.880894 7.709711 1.467739 9.232361 9.085537 25 C 4.602849 4.080706 7.279549 5.198136 4.728719 26 C 9.106623 9.076534 2.508201 10.473390 10.449394 27 C 8.053450 7.460784 2.478558 9.350527 8.835496 28 C 10.292971 10.057097 3.777477 11.649493 11.439999 29 C 9.369741 8.619480 3.758539 10.646553 9.979856 30 C 10.414149 9.856162 4.267155 11.731524 11.230773 31 C 11.753738 11.065008 5.695684 13.054179 12.426690 32 H 2.755106 3.856971 4.315350 3.989155 4.830255 33 H 4.123338 4.468699 3.612773 5.446804 5.718625 34 H 2.909173 4.161245 4.713643 4.189135 5.156048 35 H 4.550900 3.809516 4.075186 5.572588 4.968482 36 H 3.362214 2.986495 5.339822 4.149019 3.837173 37 H 4.552819 4.616811 4.323533 5.521900 5.572776 38 H 3.982395 2.866211 4.858417 5.029626 4.178671 39 H 3.355141 1.084345 6.524320 3.870426 2.149189 40 H 2.154289 3.869942 8.651548 1.083857 3.414797 41 H 3.846535 2.167049 8.857358 3.404489 1.084607 42 H 3.347940 4.591105 7.109902 3.980601 5.090013 43 H 7.567314 8.278998 2.219688 8.921914 9.548422 44 H 5.483617 4.605676 7.994937 5.958338 5.140047 45 H 9.245787 9.484199 2.740929 10.618024 10.833704 46 H 7.274612 6.488017 2.666022 8.525487 7.850866 47 H 11.234331 11.094265 4.655302 12.600682 12.476544 48 H 9.697037 8.688906 4.628180 10.915272 10.011801 21 22 23 24 25 21 C 0.000000 22 C 6.853985 0.000000 23 C 4.711872 8.835077 0.000000 24 C 7.860243 2.536350 9.745360 0.000000 25 C 2.089820 7.649734 5.229707 8.000308 0.000000 26 C 8.956412 3.029932 11.059106 1.403614 9.169599 27 C 7.983248 3.768197 9.669898 1.403619 7.768631 28 C 10.003459 4.411563 12.148241 2.425142 10.004820 29 C 9.139115 4.951283 10.892426 2.426003 8.733115 30 C 10.088664 5.212553 12.075859 2.799652 9.808968 31 C 11.324016 6.617406 13.335206 4.228207 10.894839 32 H 4.797834 4.233774 4.857112 5.688927 5.924600 33 H 3.247300 3.775265 6.101368 4.631288 3.889945 34 H 2.645780 4.497513 5.139782 5.981728 4.132600 35 H 6.304788 4.871539 5.719342 4.864109 6.452116 36 H 5.961822 5.803189 4.322938 6.375263 6.415481 37 H 6.876171 4.697769 5.948899 5.370379 7.496874 38 H 3.671115 5.579676 5.075999 5.536536 3.129238 39 H 4.554443 7.206518 3.375028 7.309969 4.103376 40 H 4.637601 8.530745 2.164087 9.965446 5.932717 41 H 5.519997 9.390056 2.146722 9.746105 5.204128 42 H 1.080769 6.922521 4.803376 8.247808 3.149717 43 H 7.584388 1.081201 9.807967 2.945856 8.443399 44 H 3.135163 8.478629 5.778286 8.578906 1.081215 45 H 9.135377 2.738635 11.322594 2.164556 9.573051 46 H 7.325224 4.029000 8.748655 2.148144 7.001403 47 H 10.886316 5.076643 13.148504 3.409853 10.947137 48 H 9.441453 5.892845 11.027377 3.411068 8.806619 26 27 28 29 30 26 C 0.000000 27 C 2.417983 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451727 2.451551 1.428555 32 H 6.810334 6.134390 8.076454 7.512751 8.386287 33 H 5.731814 4.911169 6.825735 6.150419 7.008270 34 H 7.024753 6.428130 8.244582 7.741000 8.563166 35 H 6.187784 4.660761 7.125644 5.841395 6.979732 36 H 7.661135 6.340302 8.715499 7.574332 8.680324 37 H 6.510392 5.573731 7.606903 6.817993 7.743740 38 H 6.874854 5.163874 7.721998 6.239889 7.448482 39 H 8.704053 6.881576 9.575417 7.946325 9.241484 40 H 11.149979 10.190644 12.375481 11.514714 12.545650 41 H 11.133057 9.363930 12.047886 10.426384 11.729315 42 H 9.279324 8.531192 10.408302 9.745006 10.622575 43 H 2.927579 4.311152 4.259461 5.312248 5.292640 44 H 9.750870 8.196876 10.477805 9.042872 10.155990 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876816 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878418 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785034 0.000000 33 H 8.323143 3.301014 0.000000 34 H 9.926116 2.578042 1.778474 0.000000 35 H 8.218986 3.061664 4.289502 4.727680 0.000000 36 H 9.955230 2.501201 4.743097 4.520058 1.775665 37 H 9.049598 2.483882 4.905984 4.855766 1.774300 38 H 8.613673 4.033235 2.566669 3.473944 3.486924 39 H 10.381234 4.310310 4.507690 4.621311 3.490952 40 H 13.895298 4.521080 6.125994 4.662539 6.452658 41 H 12.859429 5.808507 6.569962 6.159501 5.525922 42 H 11.905750 4.726881 3.641068 2.544243 6.711909 43 H 6.626666 5.172337 4.590738 5.262999 5.934258 44 H 11.147538 6.857699 4.779904 5.184216 7.047448 45 H 4.583084 6.842669 5.943462 7.047646 6.647639 46 H 4.597652 5.563011 4.413009 5.915894 3.817404 47 H 2.673696 8.957248 7.720637 9.090512 8.141771 48 H 2.673388 8.041573 6.637093 8.267174 6.066326 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983414 4.821882 0.000000 39 H 3.133841 4.672217 2.394669 0.000000 40 H 4.961178 6.180773 6.006828 4.954205 0.000000 41 H 4.505159 6.274348 4.731616 2.501100 4.303187 42 H 6.195772 7.016070 4.496709 5.224872 4.234221 43 H 6.849202 5.674917 6.556649 8.261218 9.376044 44 H 7.091666 8.242642 3.647986 4.460048 6.724185 45 H 7.970161 6.712381 7.409551 9.223218 11.207142 46 H 5.513611 4.974318 4.242954 5.854044 9.416279 47 H 9.700415 8.515545 8.757525 10.637810 13.290366 48 H 7.821815 7.237544 6.324824 7.910429 11.839965 41 42 43 44 45 41 H 0.000000 42 H 5.989771 0.000000 43 H 10.432948 7.587137 0.000000 44 H 5.409282 4.166865 9.274814 0.000000 45 H 11.589688 9.337796 2.281248 10.236684 0.000000 46 H 8.334646 7.935791 4.777583 7.401133 4.298872 47 H 13.105043 11.246573 4.716190 11.429280 2.459455 48 H 10.351871 10.136429 6.332090 8.996057 4.963540 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865711 0.0628038 0.0601880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1763378793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1220789381 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2443. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2443. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2910 1150. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 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 0.000001132 -0.000001848 -0.000001775 2 9 0.000000779 -0.000001182 0.000000932 3 9 -0.000000660 0.000000867 0.000002724 4 8 -0.000000721 0.000000748 0.000000315 5 7 0.000000488 -0.000000781 0.000002027 6 7 0.000000209 -0.000000168 -0.000001352 7 7 -0.000000122 0.000000146 0.000002538 8 7 0.000000257 -0.000000181 0.000003713 9 7 -0.000000787 0.000001248 -0.000003422 10 6 0.000000276 -0.000000146 0.000000860 11 6 0.000000191 0.000000097 -0.000000444 12 6 0.000000526 -0.000000589 0.000001121 13 6 -0.000000023 0.000000419 0.000000884 14 6 -0.000000319 0.000000343 -0.000001355 15 6 0.000000391 -0.000000577 -0.000000798 16 6 0.000000080 -0.000000520 0.000001899 17 6 -0.000001018 0.000001121 0.000001283 18 6 0.000000238 -0.000000808 -0.000001937 19 6 0.000000104 -0.000000164 0.000001860 20 6 -0.000001118 0.000001261 0.000002118 21 6 0.000000777 -0.000000837 0.000003265 22 6 0.000001306 -0.000001514 -0.000001763 23 6 -0.000000364 0.000000841 0.000001890 24 6 0.000000364 -0.000000319 -0.000002169 25 6 -0.000000458 0.000000031 0.000004256 26 6 0.000000848 -0.000000751 -0.000002814 27 6 -0.000000378 0.000000735 -0.000002169 28 6 0.000000231 -0.000000422 -0.000003107 29 6 -0.000000511 0.000000937 -0.000002043 30 6 -0.000000243 0.000000552 -0.000002965 31 6 -0.000000881 0.000000838 -0.000002983 32 1 0.000000540 -0.000000743 -0.000000581 33 1 0.000000504 -0.000000756 0.000000903 34 1 0.000000847 -0.000001439 0.000001089 35 1 -0.000000727 0.000001095 -0.000001306 36 1 -0.000000612 0.000000834 -0.000000915 37 1 -0.000000242 0.000000379 -0.000002073 38 1 -0.000000597 0.000000862 0.000001341 39 1 -0.000001065 0.000001617 0.000001386 40 1 0.000000453 -0.000000684 0.000002016 41 1 -0.000001450 0.000001989 0.000002312 42 1 0.000000901 -0.000001494 0.000003208 43 1 0.000001634 -0.000002064 -0.000002212 44 1 -0.000000532 0.000000638 0.000004240 45 1 0.000001009 -0.000001480 -0.000002987 46 1 -0.000000634 0.000000950 -0.000001418 47 1 0.000000552 -0.000000752 -0.000003591 48 1 -0.000001173 0.000001671 -0.000001998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004256 RMS 0.000001468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000088 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 2.86D-11 DEPred=-4.42D-11 R=-6.48D-01 Trust test=-6.48D-01 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05683 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.26645394D-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: 0.44071 0.55929 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 -0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 -0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 -0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 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-0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 -0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02243 0.00000 0.00000 -0.00000 0.00000 0.02244 D103 0.00783 0.00000 0.00000 -0.00000 0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 -0.00000 0.00000 -0.00000 3.13345 D106 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 -0.00000 0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 -0.00000 0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 -0.00000 0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 -0.00000 0.00000 -0.00000 3.12494 D112 -0.01042 -0.00000 -0.00000 0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 -0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 -0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 -0.00000 0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 -0.00000 0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 -0.00000 0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 -0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.960476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632899 2.627161 2 9 0 -3.562646 -1.018318 1.751363 3 9 0 -6.953610 -0.906263 -1.480906 4 8 0 -0.769908 0.275728 -1.203479 5 7 0 -2.138953 1.986191 0.764095 6 7 0 1.556368 -1.068364 0.257615 7 7 0 -1.855395 2.696726 -0.349231 8 7 0 -3.726577 3.486146 0.631570 9 7 0 8.613734 0.927724 -1.745974 10 6 0 -1.497856 -0.216102 -0.101695 11 6 0 -0.873057 -1.582470 0.305142 12 6 0 -1.381977 0.793747 1.068191 13 6 0 -2.971751 -0.418645 -0.466331 14 6 0 -0.802265 -2.536174 -0.888783 15 6 0 0.489351 -1.405864 0.914312 16 6 0 -3.934342 -0.803538 0.467693 17 6 0 -3.417777 -0.208099 -1.772175 18 6 0 2.655960 -0.964142 1.077936 19 6 0 -5.274486 -0.974061 0.158749 20 6 0 -4.752326 -0.368033 -2.134229 21 6 0 -3.261102 2.458876 1.325354 22 6 0 2.411910 -1.233566 2.402324 23 6 0 -5.660335 -0.748623 -1.156084 24 6 0 3.943106 -0.572113 0.491568 25 6 0 -2.836280 3.584669 -0.383290 26 6 0 5.139614 -0.645005 1.221765 27 6 0 3.982989 -0.109332 -0.832966 28 6 0 6.342533 -0.258802 0.652490 29 6 0 5.180523 0.278030 -1.414093 30 6 0 6.367944 0.206253 -0.671338 31 6 0 7.605682 0.603713 -1.263624 32 1 0 -1.531016 -2.008842 1.069240 33 1 0 -0.331488 1.063790 1.198751 34 1 0 -1.765601 0.383489 2.000923 35 1 0 -0.133805 -2.135179 -1.652088 36 1 0 -1.794015 -2.674804 -1.327287 37 1 0 -0.424443 -3.511192 -0.570302 38 1 0 -0.985483 1.225371 -1.277938 39 1 0 -2.686371 0.083341 -2.517770 40 1 0 -5.988712 -1.269676 0.918512 41 1 0 -5.088764 -0.202639 -3.151985 42 1 0 -3.687214 2.035998 2.224055 43 1 0 3.095208 -1.209206 3.239883 44 1 0 -2.900742 4.328109 -1.165702 45 1 0 5.137239 -1.017368 2.241166 46 1 0 3.057546 -0.056033 -1.396280 47 1 0 7.264156 -0.319523 1.222265 48 1 0 5.204191 0.637794 -2.437796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545647 4.266736 6.301764 0.000000 5 N 4.998342 3.468239 6.048738 2.944710 0.000000 6 N 2.562172 5.332738 8.687258 3.058257 4.821019 7 N 5.869793 4.596603 6.344605 2.787338 1.350837 8 N 7.094566 4.644460 5.845473 4.734562 2.188144 9 N 9.345232 12.817280 15.677243 9.421896 11.092388 10 C 3.815781 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373409 2.395721 3.814247 12 C 3.593736 2.916440 6.358539 2.409036 1.444788 13 C 4.998380 2.372116 4.137913 2.423563 2.826790 14 C 3.952744 4.110226 6.391108 2.829642 4.997052 15 C 1.749184 4.155662 7.834815 2.983040 4.293785 16 C 5.235002 1.353551 3.594936 3.737816 3.330745 17 C 6.233249 3.618393 3.615851 2.751130 3.589286 18 C 2.536737 6.255198 9.944589 4.298686 5.638631 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557672 21 C 5.883993 3.516148 5.730084 4.167395 1.340768 22 C 1.712529 6.013768 10.143942 5.040213 5.810421 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623811 11.078841 5.079815 6.603835 25 C 7.016572 5.125607 6.190770 3.986439 2.087555 26 C 4.702765 8.726349 12.394303 6.453837 7.753077 27 C 4.966845 8.027554 10.984722 4.782843 6.664833 28 C 6.077139 9.994847 13.481765 7.370018 8.774284 29 C 6.285552 9.388485 12.191973 5.954158 7.825411 30 C 6.759512 10.294935 13.392419 7.157998 8.808857 31 C 8.184059 11.681296 14.638996 8.382225 10.048920 32 H 2.797433 2.360921 6.092901 3.311163 4.052529 33 H 3.241581 3.883418 7.410409 2.565923 2.075255 34 H 3.293318 2.292752 6.379814 3.357263 2.058590 35 H 4.400731 4.958610 6.931758 2.533446 5.181144 36 H 4.822407 3.917919 5.456442 3.125662 5.120326 37 H 3.893458 4.631724 7.088361 3.855000 5.911124 38 H 5.145157 4.566463 6.340631 0.976646 2.465612 39 H 6.426970 4.495221 4.501525 2.331781 3.832903 40 H 6.972901 2.577328 2.611570 5.841835 5.044320 41 H 8.347078 5.199730 2.601008 4.762145 5.369175 42 H 5.780776 3.093187 5.749171 4.832931 2.128633 43 H 2.449399 6.824891 11.106590 6.073518 6.613360 44 H 7.958261 6.126310 6.627498 4.578610 3.128740 45 H 4.435313 8.713662 12.651276 6.959315 8.009125 46 H 4.893348 7.393280 10.047552 3.846641 5.986778 47 H 6.780769 10.862224 14.484345 8.413367 9.692508 48 H 7.109454 9.856429 12.292757 6.111014 8.123549 6 7 8 9 10 6 N 0.000000 7 N 5.117058 0.000000 8 N 6.985192 2.255322 0.000000 9 N 7.602969 10.709010 12.825034 0.000000 10 C 3.191197 2.945110 4.383094 10.308066 0.000000 11 C 2.483681 4.438999 5.825804 10.025335 1.556552 12 C 3.571884 2.419616 3.596776 10.385167 1.549792 13 C 4.631425 3.311419 4.125838 11.733442 1.531780 14 C 3.005303 5.365020 6.865232 10.069479 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501105 4.152256 4.297837 12.858918 2.570165 17 C 5.440793 3.592189 4.418235 12.085034 2.544930 18 C 1.375824 5.982565 7.793656 6.859204 4.382383 19 C 6.832220 5.042113 4.744790 14.146639 3.860734 20 C 6.783141 4.579430 4.853504 13.434332 3.840033 21 C 6.065435 2.199277 1.324117 12.360793 3.507280 22 C 2.314956 6.420914 7.943064 7.768022 4.753064 23 C 7.360814 5.196057 4.986822 14.384267 4.326840 24 C 2.448983 6.709311 8.678312 5.391741 5.484776 25 C 6.430928 1.323533 1.353615 11.832966 4.039373 26 C 3.734765 7.909826 9.799187 4.832231 6.781704 27 C 2.828003 6.495744 8.631902 4.832480 5.530445 28 C 4.870184 8.771807 10.742999 3.509818 7.876694 29 C 4.212112 7.515861 9.685720 3.509869 6.824024 30 C 5.063484 8.598227 10.693672 2.592090 7.897702 31 C 6.457879 9.732871 11.845685 1.163535 9.213933 32 H 3.327939 4.925409 5.933543 10.929995 2.141520 33 H 2.999302 2.717539 4.209054 9.418434 2.165571 34 H 4.022745 3.298841 3.917529 11.048349 2.202772 35 H 2.764371 5.292316 7.051411 9.268744 2.819080 36 H 4.039508 5.460191 6.747534 11.021558 2.763150 37 H 3.252149 6.374538 7.830154 10.137792 3.497060 38 H 3.752352 1.945284 4.033723 9.615228 1.929745 39 H 5.199040 3.496121 4.751783 11.357861 2.709179 40 H 7.576645 5.867183 5.274224 15.005315 4.724260 41 H 7.518818 5.168793 5.456919 13.820746 4.711589 42 H 6.403054 3.227062 2.154179 12.973154 3.908243 43 H 3.358837 7.255791 8.682532 7.738176 5.766163 44 H 7.142379 2.102567 2.149672 12.020087 4.873402 45 H 4.093863 8.330761 10.071726 5.636194 7.082055 46 H 2.452288 5.728087 7.917293 5.653431 4.738487 47 H 5.836965 9.733117 11.645954 3.491049 8.862078 48 H 4.845909 7.644544 9.863707 3.491083 7.148702 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060893 0.000000 15 C 1.502808 2.892029 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827788 4.486794 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403998 5.861183 4.277685 2.217225 19 C 4.445691 4.370796 2.449857 4.851627 5.829163 20 C 4.740688 4.792127 2.440265 4.674928 6.151900 21 C 4.803756 2.523866 3.402056 5.991561 5.401025 22 C 3.912916 4.503719 6.154437 4.781118 2.437232 23 C 5.074299 5.062672 2.795197 5.183399 6.522050 24 C 4.924530 5.527619 6.982577 5.318031 3.578027 25 C 5.570234 3.465695 4.006466 6.469734 6.135879 26 C 6.153962 6.680175 8.288254 6.583074 4.722117 27 C 5.200636 5.763055 6.971263 5.365756 4.115761 28 C 7.344214 7.806966 9.382601 7.655722 5.970264 29 C 6.562245 7.035205 8.236698 6.632455 5.501279 30 C 7.522310 7.964445 9.362822 7.679850 6.298498 31 C 8.895472 9.287167 10.656593 8.982926 7.708694 32 H 1.094783 2.806549 2.638641 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187979 2.617990 34 H 2.745415 1.088793 2.861042 4.219342 3.076900 35 H 2.163962 4.187655 3.522279 1.090995 2.739823 36 H 2.169374 4.235438 2.686738 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733405 38 H 3.225330 2.418228 2.703101 3.786057 3.728873 39 H 3.745914 3.881396 2.131158 3.614597 4.907354 40 H 5.161782 5.049964 3.426966 5.636450 6.479496 41 H 5.623864 5.704642 3.426534 5.379735 7.006988 42 H 4.969409 2.862400 3.711514 6.238385 5.568262 43 H 4.949662 5.364070 7.153251 5.830696 3.498206 44 H 6.419489 4.448443 4.798524 7.183221 6.978369 45 H 6.339652 6.867036 8.569990 6.883390 4.849158 46 H 4.546921 5.148311 6.111360 4.615928 3.708977 47 H 8.285553 8.718871 10.374728 8.627701 6.868257 48 H 7.027533 7.462833 8.476366 6.967857 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620443 6.751668 0.000000 19 C 1.385825 2.786133 7.983544 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439793 4.090476 6.840313 4.147257 4.709977 22 C 6.648506 7.243154 1.373373 8.011345 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880882 7.709711 1.467739 9.232352 9.085538 25 C 4.602854 4.080715 7.279531 5.198141 4.728729 26 C 9.106615 9.076537 2.508201 10.473384 10.449397 27 C 8.053432 7.460778 2.478558 9.350514 8.835494 28 C 10.292961 10.057098 3.777476 11.649485 11.440002 29 C 9.369721 8.619473 3.758539 10.646539 9.979855 30 C 10.414133 9.856159 4.267155 11.731512 11.230774 31 C 11.753721 11.065004 5.695683 13.054165 12.426689 32 H 2.755103 3.856966 4.315350 3.989152 4.830249 33 H 4.123338 4.468701 3.612748 5.446804 5.718626 34 H 2.909169 4.161242 4.713621 4.189131 5.156045 35 H 4.550914 3.809532 4.075187 5.572605 4.968501 36 H 3.362230 2.986496 5.339826 4.149037 3.837180 37 H 4.552825 4.616814 4.323545 5.521908 5.572781 38 H 3.982395 2.866211 4.858417 5.029624 4.178670 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651539 1.083857 3.414797 41 H 3.846535 2.167049 8.857362 3.404489 1.084607 42 H 3.347961 4.591125 7.109873 3.980625 5.090037 43 H 7.567309 8.279005 2.219687 8.921909 9.548426 44 H 5.483621 4.605684 7.994921 5.958342 5.140055 45 H 9.245783 9.484204 2.740927 10.618020 10.833708 46 H 7.274590 6.488007 2.666022 8.525471 7.850861 47 H 11.234323 11.094268 4.655302 12.600676 12.476548 48 H 9.697014 8.688897 4.628180 10.915255 10.011797 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711889 8.835076 0.000000 24 C 7.860197 2.536349 9.745357 0.000000 25 C 2.089819 7.649741 5.229715 8.000268 0.000000 26 C 8.956385 3.029933 11.059105 1.403614 9.169582 27 C 7.983163 3.768195 9.669891 1.403619 7.768545 28 C 10.003415 4.411562 12.148239 2.425141 10.004785 29 C 9.139020 4.951281 10.892419 2.426003 8.733016 30 C 10.088589 5.212551 12.075855 2.799651 9.808895 31 C 11.323931 6.617403 13.335200 4.228206 10.894754 32 H 4.797843 4.233773 4.857107 5.688928 5.924603 33 H 3.247296 3.775270 6.101368 4.631246 3.889945 34 H 2.645779 4.497509 5.139778 5.981694 4.132600 35 H 6.304799 4.871532 5.719361 4.864117 6.452123 36 H 5.961838 5.803186 4.322952 6.375272 6.415485 37 H 6.876180 4.697764 5.948906 5.370404 7.496878 38 H 3.671118 5.579693 5.075997 5.536523 3.129239 39 H 4.554457 7.206527 3.375028 7.309972 4.103386 40 H 4.637616 8.530736 2.164087 9.965435 5.932721 41 H 5.520015 9.390062 2.146722 9.746110 5.204138 42 H 1.080769 6.922511 4.803401 8.247760 3.149717 43 H 7.584386 1.081201 9.807965 2.945854 8.443410 44 H 3.135163 8.478638 5.778292 8.578868 1.081215 45 H 9.135377 2.738636 11.322594 2.164555 9.573062 46 H 7.325119 4.028997 8.748647 2.148144 7.001290 47 H 10.886284 5.076643 13.148503 3.409853 10.947115 48 H 9.441336 5.892842 11.027369 3.411068 8.806489 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810332 6.134393 8.076453 7.512755 8.386289 33 H 5.731794 4.911089 6.825702 6.150336 7.008209 34 H 7.024734 6.428071 8.244553 7.740937 8.563116 35 H 6.187778 4.660795 7.125645 5.841430 6.979751 36 H 7.661133 6.340329 8.715503 7.574361 8.680342 37 H 6.510397 5.573788 7.606920 6.818053 7.743781 38 H 6.874855 5.163831 7.721990 6.239842 7.448453 39 H 8.704059 6.881573 9.575422 7.946322 9.241485 40 H 11.149970 10.190628 12.375470 11.514698 12.545635 41 H 11.133063 9.363934 12.047893 10.426389 11.729321 42 H 9.279292 8.531110 10.408254 9.744914 10.622499 43 H 2.927580 4.311146 4.259460 5.312241 5.292635 44 H 9.750856 8.196789 10.477772 9.042770 10.155917 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323077 3.301016 0.000000 34 H 9.926062 2.578044 1.778475 0.000000 35 H 8.219007 3.061664 4.289494 4.727678 0.000000 36 H 9.955250 2.501203 4.743093 4.520060 1.775665 37 H 9.049643 2.483879 4.905981 4.855764 1.774301 38 H 8.613638 4.033235 2.566672 3.473944 3.486924 39 H 10.381234 4.310304 4.507691 4.621309 3.490964 40 H 13.895282 4.521078 6.125993 4.662536 6.452676 41 H 12.859435 5.808501 6.569963 6.159498 5.525941 42 H 11.905664 4.726894 3.641063 2.544243 6.711924 43 H 6.626660 5.172336 4.590749 5.262999 5.934251 44 H 11.147451 6.857701 4.779904 5.184215 7.047454 45 H 4.583085 6.842664 5.943468 7.047646 6.647619 46 H 4.597651 5.563017 4.412906 5.915820 3.817461 47 H 2.673696 8.957247 7.720616 9.090492 8.141765 48 H 2.673387 8.041580 6.636993 8.267098 6.066376 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983406 4.821882 0.000000 39 H 3.133834 4.672218 2.394668 0.000000 40 H 4.961198 6.180781 6.006826 4.954205 0.000000 41 H 4.505163 6.274352 4.731615 2.501101 4.303187 42 H 6.195796 7.016084 4.496713 5.224889 4.234244 43 H 6.849198 5.674909 6.556669 8.261229 9.376035 44 H 7.091667 8.242645 3.647985 4.460055 6.724188 45 H 7.970146 6.712363 7.409568 9.223226 11.207135 46 H 5.513652 4.974396 4.242887 5.854037 9.416262 47 H 9.700413 8.515551 8.757526 10.637817 13.290357 48 H 7.821855 7.237620 6.324759 7.910422 11.839947 41 42 43 44 45 41 H 0.000000 42 H 5.989795 0.000000 43 H 10.432955 7.587128 0.000000 44 H 5.409291 4.166864 9.274829 0.000000 45 H 11.589694 9.337790 2.281256 10.236699 0.000000 46 H 8.334649 7.935693 4.777576 7.401018 4.298872 47 H 13.105051 11.246536 4.716190 11.429262 2.459456 48 H 10.351875 10.136317 6.332082 8.995921 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1768642196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1226053320 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2296 2031. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2816. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2621 2160. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001247 -0.000001729 -0.000001455 2 9 0.000000847 -0.000001215 0.000001088 3 9 -0.000000650 0.000000883 0.000002693 4 8 -0.000000572 0.000000749 0.000000528 5 7 0.000000227 -0.000000527 0.000002414 6 7 0.000000097 -0.000000192 -0.000001431 7 7 -0.000000101 0.000000236 0.000002592 8 7 0.000000246 -0.000000530 0.000004141 9 7 -0.000000862 0.000001200 -0.000003377 10 6 0.000000005 0.000000006 0.000000630 11 6 0.000000186 -0.000000221 -0.000000616 12 6 0.000000539 -0.000000745 0.000001201 13 6 -0.000000174 0.000000281 0.000001110 14 6 -0.000000370 0.000000559 -0.000001269 15 6 0.000000454 -0.000000595 -0.000001076 16 6 0.000000170 -0.000000364 0.000001298 17 6 -0.000000831 0.000001117 0.000001475 18 6 0.000000519 -0.000000691 -0.000001892 19 6 0.000000083 -0.000000177 0.000001831 20 6 -0.000000998 0.000001329 0.000002033 21 6 0.000000607 -0.000000918 0.000003165 22 6 0.000001123 -0.000001580 -0.000001815 23 6 -0.000000511 0.000000687 0.000002203 24 6 0.000000307 -0.000000282 -0.000002191 25 6 -0.000000199 0.000000200 0.000003700 26 6 0.000000592 -0.000000758 -0.000002781 27 6 -0.000000402 0.000000578 -0.000001934 28 6 0.000000287 -0.000000394 -0.000003045 29 6 -0.000000679 0.000000959 -0.000002227 30 6 -0.000000345 0.000000496 -0.000002830 31 6 -0.000000454 0.000000948 -0.000003191 32 1 0.000000539 -0.000000735 -0.000000574 33 1 0.000000551 -0.000000798 0.000000882 34 1 0.000000939 -0.000001349 0.000001093 35 1 -0.000000749 0.000001066 -0.000001301 36 1 -0.000000580 0.000000837 -0.000000891 37 1 -0.000000223 0.000000360 -0.000002082 38 1 -0.000000601 0.000000828 0.000001307 39 1 -0.000001161 0.000001615 0.000001346 40 1 0.000000464 -0.000000684 0.000001991 41 1 -0.000001464 0.000002004 0.000002272 42 1 0.000001034 -0.000001495 0.000003051 43 1 0.000001561 -0.000002104 -0.000002214 44 1 -0.000000580 0.000000732 0.000004212 45 1 0.000001063 -0.000001426 -0.000003046 46 1 -0.000000647 0.000000930 -0.000001441 47 1 0.000000602 -0.000000732 -0.000003573 48 1 -0.000001137 0.000001639 -0.000002002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004212 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000022 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -1.32D-11 DEPred=-4.96D-11 R= 2.66D-01 Trust test= 2.66D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-6.62696700D-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= 1.87190244D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 -0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 -0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 -0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 -0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 0.00000 0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 -0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 0.00000 0.00000 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2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 -0.00000 0.00000 0.00000 0.00000 2.08873 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12651 0.00000 0.00000 0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85312 0.00000 0.00000 -0.00000 -0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 -0.00000 -0.00000 -0.76855 D7 1.34125 -0.00000 0.00000 -0.00000 -0.00000 1.34125 D8 3.00616 -0.00000 0.00000 -0.00000 -0.00000 3.00616 D9 0.01312 -0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01163 -0.00000 0.00000 -0.00000 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3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.401298D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632878 2.627163 2 9 0 -3.562650 -1.018330 1.751357 3 9 0 -6.953602 -0.906270 -1.480924 4 8 0 -0.769906 0.275745 -1.203467 5 7 0 -2.138968 1.986191 0.764111 6 7 0 1.556372 -1.068359 0.257615 7 7 0 -1.855407 2.696734 -0.349210 8 7 0 -3.726602 3.486134 0.631583 9 7 0 8.613745 0.927685 -1.745990 10 6 0 -1.497857 -0.216094 -0.101689 11 6 0 -0.873054 -1.582462 0.305143 12 6 0 -1.381986 0.793749 1.068203 13 6 0 -2.971750 -0.418641 -0.466332 14 6 0 -0.802259 -2.536161 -0.888786 15 6 0 0.489353 -1.405855 0.914313 16 6 0 -3.934342 -0.803544 0.467686 17 6 0 -3.417772 -0.208089 -1.772176 18 6 0 2.655963 -0.964133 1.077936 19 6 0 -5.274485 -0.974071 0.158737 20 6 0 -4.752319 -0.368027 -2.134236 21 6 0 -3.261124 2.458864 1.325364 22 6 0 2.411911 -1.233549 2.402325 23 6 0 -5.660330 -0.748627 -1.156096 24 6 0 3.943110 -0.572113 0.491566 25 6 0 -2.836299 3.584670 -0.383270 26 6 0 5.139616 -0.644983 1.221770 27 6 0 3.982999 -0.109362 -0.832979 28 6 0 6.342536 -0.258789 0.652491 29 6 0 5.180534 0.277990 -1.414109 30 6 0 6.367952 0.206234 -0.671348 31 6 0 7.605691 0.603683 -1.263637 32 1 0 -1.531012 -2.008840 1.069239 33 1 0 -0.331499 1.063796 1.198767 34 1 0 -1.765612 0.383484 2.000932 35 1 0 -0.133802 -2.135160 -1.652091 36 1 0 -1.794009 -2.674793 -1.327290 37 1 0 -0.424433 -3.511178 -0.570310 38 1 0 -0.985485 1.225387 -1.277922 39 1 0 -2.686364 0.083359 -2.517767 40 1 0 -5.988712 -1.269694 0.918495 41 1 0 -5.088754 -0.202627 -3.151992 42 1 0 -3.687239 2.035977 2.224060 43 1 0 3.095208 -1.209186 3.239886 44 1 0 -2.900761 4.328114 -1.165678 45 1 0 5.137237 -1.017321 2.241181 46 1 0 3.057558 -0.056079 -1.396298 47 1 0 7.264156 -0.319494 1.222273 48 1 0 5.204206 0.637730 -2.437821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454875 0.000000 3 F 8.771110 4.686017 0.000000 4 O 4.545637 4.266736 6.301765 0.000000 5 N 4.998331 3.468238 6.048737 2.944710 0.000000 6 N 2.562172 5.332743 8.687258 3.058259 4.821032 7 N 5.869780 4.596604 6.344605 2.787339 1.350837 8 N 7.094556 4.644456 5.845463 4.734560 2.188144 9 N 9.345233 12.817293 15.677243 9.421904 11.092424 10 C 3.815775 2.888033 5.669549 1.409160 2.451672 11 C 2.840281 3.105432 6.373409 2.395721 3.814247 12 C 3.593725 2.916440 6.358539 2.409036 1.444788 13 C 4.998377 2.372116 4.137913 2.423563 2.826789 14 C 3.952749 4.110222 6.391103 2.829644 4.997052 15 C 1.749184 4.155665 7.834816 2.983036 4.293787 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233247 3.618393 3.615851 2.751131 3.589284 18 C 2.536737 6.255205 9.944590 4.298684 5.638640 19 C 6.554720 2.338541 2.347876 4.869175 4.354434 20 C 7.394370 4.115342 2.358425 4.140095 4.557671 21 C 5.883984 3.516144 5.730076 4.167393 1.340768 22 C 1.712529 6.013773 10.143943 5.040205 5.810419 23 C 7.505945 3.595314 1.342728 4.996781 4.854525 24 C 3.975738 7.623820 11.078841 5.079815 6.603853 25 C 7.016560 5.125605 6.190765 3.986438 2.087555 26 C 4.702765 8.726356 12.394303 6.453833 7.753083 27 C 4.966846 8.027567 10.984723 4.782852 6.664871 28 C 6.077140 9.994855 13.481765 7.370016 8.774298 29 C 6.285553 9.388498 12.191973 5.954168 7.825452 30 C 6.759513 10.294946 13.392419 7.158003 8.808886 31 C 8.184061 11.681308 14.638996 8.382231 10.048953 32 H 2.797434 2.360921 6.092904 3.311163 4.052528 33 H 3.241567 3.883419 7.410409 2.565922 2.075255 34 H 3.293310 2.292754 6.379815 3.357263 2.058590 35 H 4.400736 4.958605 6.931749 2.533447 5.181144 36 H 4.822411 3.917911 5.456435 3.125667 5.120325 37 H 3.893468 4.631721 7.088358 3.855000 5.911124 38 H 5.145145 4.566463 6.340631 0.976646 2.465612 39 H 6.426965 4.495221 4.501525 2.331782 3.832901 40 H 6.972905 2.577328 2.611570 5.841836 5.044320 41 H 8.347077 5.199730 2.601008 4.762146 5.369173 42 H 5.780769 3.093180 5.749161 4.832928 2.128632 43 H 2.449399 6.824897 11.106592 6.073509 6.613357 44 H 7.958248 6.126309 6.627495 4.578610 3.128740 45 H 4.435313 8.713665 12.651276 6.959307 8.009118 46 H 4.893349 7.393296 10.047553 3.846658 5.986829 47 H 6.780769 10.862230 14.484345 8.413364 9.692515 48 H 7.109455 9.856445 12.292757 6.111029 8.123602 6 7 8 9 10 6 N 0.000000 7 N 5.117069 0.000000 8 N 6.985204 2.255322 0.000000 9 N 7.602969 10.709046 12.825080 0.000000 10 C 3.191201 2.945111 4.383091 10.308077 0.000000 11 C 2.483680 4.439000 5.825802 10.025334 1.556552 12 C 3.571897 2.419616 3.596776 10.385194 1.549792 13 C 4.631427 3.311420 4.125832 11.733449 1.531780 14 C 3.005298 5.365021 6.865227 10.069467 2.546780 15 C 1.297568 4.891383 6.464191 8.861623 2.529188 16 C 5.501109 4.152257 4.297831 12.858927 2.570165 17 C 5.440793 3.592189 4.418226 12.085035 2.544930 18 C 1.375824 5.982571 7.793667 6.859205 4.382385 19 C 6.832223 5.042114 4.744782 14.146646 3.860734 20 C 6.783141 4.579430 4.853494 13.434332 3.840033 21 C 6.065448 2.199277 1.324117 12.360835 3.507277 22 C 2.314955 6.420909 7.943065 7.768024 4.753061 23 C 7.360814 5.196058 4.986813 14.384269 4.326840 24 C 2.448983 6.709327 8.678332 5.391741 5.484781 25 C 6.430939 1.323533 1.353615 11.833008 4.039372 26 C 3.734767 7.909828 9.799197 4.832231 6.781706 27 C 2.828001 6.495782 8.631945 4.832480 5.530457 28 C 4.870185 8.771818 10.743017 3.509818 7.876698 29 C 4.212111 7.515903 9.685769 3.509869 6.824036 30 C 5.063484 8.598255 10.693708 2.592090 7.897710 31 C 6.457879 9.732904 11.845727 1.163535 9.213943 32 H 3.327938 4.925409 5.933540 10.929994 2.141520 33 H 2.999318 2.717538 4.209055 9.418466 2.165571 34 H 4.022757 3.298842 3.917529 11.048376 2.202772 35 H 2.764367 5.292317 7.051406 9.268733 2.819079 36 H 4.039505 5.460194 6.747527 11.021547 2.763151 37 H 3.252139 6.374539 7.830150 10.137770 3.497059 38 H 3.752357 1.945285 4.033721 9.615244 1.929745 39 H 5.199039 3.496120 4.751776 11.357861 2.709179 40 H 7.576648 5.867184 5.274217 15.005323 4.724260 41 H 7.518817 5.168793 5.456909 13.820742 4.711589 42 H 6.403067 3.227062 2.154179 12.973196 3.908239 43 H 3.358837 7.255784 8.682532 7.738179 5.766160 44 H 7.142389 2.102567 2.149672 12.020130 4.873402 45 H 4.093865 8.330750 10.071720 5.636194 7.082053 46 H 2.452285 5.728141 7.917348 5.653431 4.738504 47 H 5.836966 9.733120 11.645964 3.491050 8.862079 48 H 4.845906 7.644601 9.863770 3.491083 7.148718 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060890 0.000000 15 C 1.502808 2.892032 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395393 3.827783 4.486796 17 C 3.560864 3.635362 1.395886 3.611260 4.890552 18 C 3.665174 4.404007 5.861185 4.277683 2.217226 19 C 4.445691 4.370796 2.449857 4.851621 5.829165 20 C 4.740688 4.792127 2.440265 4.674925 6.151900 21 C 4.803753 2.523866 3.402050 5.991556 5.401027 22 C 3.912916 4.503718 6.154436 4.781120 2.437232 23 C 5.074299 5.062672 2.795197 5.183395 6.522051 24 C 4.924530 5.527634 6.982580 5.318025 3.578027 25 C 5.570234 3.465695 4.006463 6.469732 6.135880 26 C 6.153963 6.680181 8.288255 6.583075 4.722118 27 C 5.200634 5.763086 6.971271 5.365740 4.115760 28 C 7.344215 7.806977 9.382603 7.655720 5.970264 29 C 6.562244 7.035237 8.236706 6.632438 5.501278 30 C 7.522309 7.964468 9.362828 7.679840 6.298498 31 C 8.895472 9.287193 10.656599 8.982915 7.708695 32 H 1.094783 2.806548 2.638643 2.154765 2.114112 33 H 2.845089 1.092472 3.455590 4.187981 2.617993 34 H 2.745416 1.088793 2.861043 4.219342 3.076905 35 H 2.163962 4.187656 3.522274 1.090995 2.739824 36 H 2.169373 4.235437 2.686735 1.093193 3.442198 37 H 2.165092 4.704682 4.007920 1.093087 2.733404 38 H 3.225330 2.418228 2.703101 3.786059 3.728871 39 H 3.745914 3.881396 2.131158 3.614597 4.907353 40 H 5.161782 5.049964 3.426966 5.636444 6.479498 41 H 5.623865 5.704641 3.426534 5.379732 7.006987 42 H 4.969405 2.862399 3.711507 6.238379 5.568265 43 H 4.949662 5.364067 7.153250 5.830699 3.498206 44 H 6.419488 4.448443 4.798522 7.183220 6.978369 45 H 6.339655 6.867031 8.569989 6.883399 4.849161 46 H 4.546917 5.148352 6.111370 4.615903 3.708975 47 H 8.285554 8.718878 10.374729 8.627702 6.868259 48 H 7.027530 7.462872 8.476375 6.967834 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620447 6.751667 0.000000 19 C 1.385825 2.786133 7.983548 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439787 4.090469 6.840325 4.147250 4.709969 22 C 6.648509 7.243151 1.373373 8.011348 8.523832 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880888 7.709710 1.467739 9.232356 9.085537 25 C 4.602852 4.080710 7.279539 5.198138 4.728724 26 C 9.106618 9.076534 2.508201 10.473386 10.449395 27 C 8.053441 7.460781 2.478558 9.350520 8.835494 28 C 10.292965 10.057097 3.777477 11.649489 11.440000 29 C 9.369730 8.619476 3.758539 10.646545 9.979855 30 C 10.414140 9.856160 4.267155 11.731517 11.230773 31 C 11.753729 11.065005 5.695684 13.054171 12.426688 32 H 2.755105 3.856969 4.315350 3.989154 4.830253 33 H 4.123338 4.468700 3.612759 5.446804 5.718625 34 H 2.909170 4.161243 4.713631 4.189132 5.156046 35 H 4.550908 3.809525 4.075186 5.572598 4.968493 36 H 3.362223 2.986496 5.339824 4.149029 3.837178 37 H 4.552822 4.616813 4.323540 5.521904 5.572779 38 H 3.982395 2.866211 4.858417 5.029625 4.178670 39 H 3.355141 1.084345 6.524322 3.870426 2.149189 40 H 2.154289 3.869942 8.651544 1.083857 3.414797 41 H 3.846535 2.167049 8.857360 3.404489 1.084607 42 H 3.347953 4.591117 7.109887 3.980615 5.090027 43 H 7.567312 8.279002 2.219688 8.921912 9.548425 44 H 5.483619 4.605680 7.994928 5.958340 5.140050 45 H 9.245785 9.484201 2.740928 10.618022 10.833705 46 H 7.274601 6.488012 2.666022 8.525478 7.850863 47 H 11.234326 11.094266 4.655302 12.600679 12.476546 48 H 9.697025 8.688901 4.628180 10.915263 10.011798 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711881 8.835077 0.000000 24 C 7.860218 2.536350 9.745358 0.000000 25 C 2.089820 7.649738 5.229710 8.000286 0.000000 26 C 8.956395 3.029933 11.059105 1.403614 9.169587 27 C 7.983203 3.768196 9.669894 1.403619 7.768586 28 C 10.003433 4.411563 12.148239 2.425142 10.004798 29 C 9.139065 4.951282 10.892422 2.426003 8.733062 30 C 10.088623 5.212552 12.075856 2.799652 9.808928 31 C 11.323970 6.617405 13.335202 4.228207 10.894792 32 H 4.797839 4.233773 4.857110 5.688928 5.924602 33 H 3.247298 3.775268 6.101368 4.631265 3.889945 34 H 2.645779 4.497512 5.139779 5.981710 4.132600 35 H 6.304794 4.871535 5.719353 4.864113 6.452120 36 H 5.961831 5.803187 4.322946 6.375268 6.415483 37 H 6.876176 4.697766 5.948904 5.370393 7.496876 38 H 3.671117 5.579685 5.075997 5.536528 3.129238 39 H 4.554451 7.206523 3.375028 7.309970 4.103381 40 H 4.637610 8.530741 2.164087 9.965440 5.932719 41 H 5.520007 9.390060 2.146722 9.746107 5.204132 42 H 1.080769 6.922515 4.803390 8.247782 3.149717 43 H 7.584388 1.081201 9.807967 2.945855 8.443405 44 H 3.135163 8.478634 5.778288 8.578884 1.081215 45 H 9.135373 2.738635 11.322594 2.164556 9.573053 46 H 7.325171 4.028999 8.748651 2.148144 7.001345 47 H 10.886295 5.076643 13.148503 3.409853 10.947121 48 H 9.441392 5.892844 11.027372 3.411068 8.806551 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810333 6.134391 8.076454 7.512753 8.386288 33 H 5.731802 4.911128 6.825716 6.150376 7.008237 34 H 7.024742 6.428100 8.244566 7.740968 8.563139 35 H 6.187781 4.660778 7.125645 5.841413 6.979741 36 H 7.661135 6.340315 8.715502 7.574346 8.680333 37 H 6.510397 5.573760 7.606914 6.818024 7.743762 38 H 6.874853 5.163851 7.721992 6.239864 7.448466 39 H 8.704055 6.881574 9.575419 7.946322 9.241483 40 H 11.149974 10.190636 12.375475 11.514706 12.545642 41 H 11.133060 9.363932 12.047889 10.426385 11.729317 42 H 9.279305 8.531150 10.408274 9.744958 10.622534 43 H 2.927579 4.311149 4.259460 5.312245 5.292638 44 H 9.750859 8.196831 10.477784 9.042818 10.155949 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323108 3.301015 0.000000 34 H 9.926088 2.578042 1.778475 0.000000 35 H 8.218997 3.061664 4.289498 4.727679 0.000000 36 H 9.955241 2.501202 4.743095 4.520059 1.775665 37 H 9.049623 2.483880 4.905982 4.855764 1.774300 38 H 8.613653 4.033235 2.566671 3.473944 3.486924 39 H 10.381232 4.310307 4.507690 4.621309 3.490959 40 H 13.895289 4.521079 6.125993 4.662537 6.452668 41 H 12.859431 5.808504 6.569962 6.159499 5.525933 42 H 11.905704 4.726888 3.641065 2.544243 6.711918 43 H 6.626663 5.172336 4.590744 5.263000 5.934254 44 H 11.147490 6.857700 4.779904 5.184215 7.047452 45 H 4.583085 6.842667 5.943463 7.047644 6.647630 46 H 4.597651 5.563013 4.412958 5.915856 3.817432 47 H 2.673696 8.957248 7.720623 9.090500 8.141769 48 H 2.673388 8.041576 6.637042 8.267135 6.066351 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983410 4.821882 0.000000 39 H 3.133838 4.672218 2.394668 0.000000 40 H 4.961189 6.180777 6.006827 4.954205 0.000000 41 H 4.505162 6.274351 4.731615 2.501101 4.303187 42 H 6.195786 7.016078 4.496711 5.224881 4.234234 43 H 6.849200 5.674913 6.556660 8.261223 9.376040 44 H 7.091667 8.242644 3.647986 4.460051 6.724186 45 H 7.970155 6.712375 7.409558 9.223221 11.207138 46 H 5.513631 4.974357 4.242919 5.854040 9.416270 47 H 9.700415 8.515551 8.757523 10.637812 13.290361 48 H 7.821834 7.237583 6.324790 7.910424 11.839955 41 42 43 44 45 41 H 0.000000 42 H 5.989785 0.000000 43 H 10.432952 7.587133 0.000000 44 H 5.409286 4.166865 9.274822 0.000000 45 H 11.589690 9.337789 2.281251 10.236688 0.000000 46 H 8.334647 7.935741 4.777580 7.401075 4.298872 47 H 13.105046 11.246550 4.716189 11.429266 2.459456 48 H 10.351872 10.136371 6.332087 8.995986 4.963540 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628040 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1765958204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1223369120 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3148. Iteration 1 A*A^-1 deviation from orthogonality is 3.74D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3148. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001200 -0.000001779 -0.000001518 2 9 0.000000820 -0.000001194 0.000000997 3 9 -0.000000665 0.000000880 0.000002705 4 8 -0.000000625 0.000000762 0.000000464 5 7 0.000000457 -0.000000642 0.000002198 6 7 0.000000216 -0.000000146 -0.000001367 7 7 -0.000000234 0.000000194 0.000002654 8 7 0.000000244 -0.000000301 0.000003929 9 7 -0.000000858 0.000001223 -0.000003378 10 6 0.000000094 -0.000000025 0.000000704 11 6 0.000000182 -0.000000118 -0.000000563 12 6 0.000000506 -0.000000683 0.000001180 13 6 -0.000000125 0.000000315 0.000001041 14 6 -0.000000358 0.000000486 -0.000001298 15 6 0.000000446 -0.000000603 -0.000000996 16 6 0.000000183 -0.000000424 0.000001558 17 6 -0.000000914 0.000001117 0.000001390 18 6 0.000000428 -0.000000733 -0.000001902 19 6 0.000000077 -0.000000168 0.000001851 20 6 -0.000001021 0.000001308 0.000002061 21 6 0.000000670 -0.000000905 0.000003202 22 6 0.000001221 -0.000001537 -0.000001893 23 6 -0.000000476 0.000000742 0.000002062 24 6 0.000000283 -0.000000307 -0.000002180 25 6 -0.000000252 0.000000104 0.000003878 26 6 0.000000595 -0.000000771 -0.000002829 27 6 -0.000000412 0.000000603 -0.000001917 28 6 0.000000278 -0.000000452 -0.000002954 29 6 -0.000000752 0.000000973 -0.000002234 30 6 -0.000000390 0.000000489 -0.000002815 31 6 -0.000000399 0.000000963 -0.000003221 32 1 0.000000528 -0.000000738 -0.000000574 33 1 0.000000538 -0.000000788 0.000000891 34 1 0.000000908 -0.000001384 0.000001095 35 1 -0.000000738 0.000001079 -0.000001306 36 1 -0.000000596 0.000000837 -0.000000899 37 1 -0.000000226 0.000000357 -0.000002076 38 1 -0.000000592 0.000000833 0.000001314 39 1 -0.000001127 0.000001605 0.000001362 40 1 0.000000454 -0.000000681 0.000002011 41 1 -0.000001456 0.000001994 0.000002290 42 1 0.000000978 -0.000001515 0.000003151 43 1 0.000001563 -0.000002097 -0.000002226 44 1 -0.000000575 0.000000696 0.000004234 45 1 0.000001061 -0.000001455 -0.000003044 46 1 -0.000000623 0.000000954 -0.000001431 47 1 0.000000611 -0.000000745 -0.000003595 48 1 -0.000001127 0.000001679 -0.000002010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004234 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000044 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 1.91D-11 DEPred=-3.40D-12 R=-5.62D+00 Trust test=-5.62D+00 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-4.23472808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -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 0.000353 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.860327D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632939 2.627156 2 9 0 -3.562639 -1.018296 1.751375 3 9 0 -6.953623 -0.906247 -1.480873 4 8 0 -0.769911 0.275696 -1.203502 5 7 0 -2.138927 1.986191 0.764065 6 7 0 1.556361 -1.068371 0.257616 7 7 0 -1.855373 2.696709 -0.349272 8 7 0 -3.726530 3.486168 0.631545 9 7 0 8.613713 0.927797 -1.745945 10 6 0 -1.497854 -0.216117 -0.101706 11 6 0 -0.873062 -1.582485 0.305143 12 6 0 -1.381959 0.793743 1.068169 13 6 0 -2.971754 -0.418653 -0.466330 14 6 0 -0.802276 -2.536200 -0.888774 15 6 0 0.489346 -1.405883 0.914312 16 6 0 -3.934341 -0.803526 0.467705 17 6 0 -3.417786 -0.208118 -1.772174 18 6 0 2.655954 -0.964158 1.077936 19 6 0 -5.274489 -0.974041 0.158772 20 6 0 -4.752339 -0.368045 -2.134217 21 6 0 -3.261060 2.458899 1.325335 22 6 0 2.411908 -1.233600 2.402321 23 6 0 -5.660344 -0.748615 -1.156061 24 6 0 3.943097 -0.572114 0.491572 25 6 0 -2.836246 3.584666 -0.383327 26 6 0 5.139612 -0.645047 1.221755 27 6 0 3.982971 -0.109274 -0.832942 28 6 0 6.342528 -0.258826 0.652486 29 6 0 5.180502 0.278107 -1.414062 30 6 0 6.367929 0.206289 -0.671321 31 6 0 7.605663 0.603769 -1.263600 32 1 0 -1.531024 -2.008847 1.069244 33 1 0 -0.331467 1.063778 1.198720 34 1 0 -1.765583 0.383496 2.000907 35 1 0 -0.133810 -2.135217 -1.652081 36 1 0 -1.794025 -2.674825 -1.327280 37 1 0 -0.424464 -3.511219 -0.570284 38 1 0 -0.985478 1.225340 -1.277968 39 1 0 -2.686381 0.083307 -2.517776 40 1 0 -5.988713 -1.269641 0.918542 41 1 0 -5.088782 -0.202659 -3.151973 42 1 0 -3.687168 2.036039 2.224046 43 1 0 3.095208 -1.209246 3.239879 44 1 0 -2.900707 4.328098 -1.165747 45 1 0 5.137243 -1.017459 2.241139 46 1 0 3.057523 -0.055945 -1.396245 47 1 0 7.264156 -0.319579 1.222250 48 1 0 5.204162 0.637917 -2.437749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454871 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545666 4.266737 6.301763 0.000000 5 N 4.998365 3.468239 6.048738 2.944711 0.000000 6 N 2.562172 5.332728 8.687258 3.058255 4.820995 7 N 5.869819 4.596601 6.344601 2.787336 1.350837 8 N 7.094587 4.644468 5.845489 4.734567 2.188144 9 N 9.345230 12.817257 15.677242 9.421883 11.092322 10 C 3.815794 2.888035 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373411 2.395722 3.814246 12 C 3.593757 2.916440 6.358538 2.409037 1.444788 13 C 4.998385 2.372117 4.137913 2.423562 2.826791 14 C 3.952733 4.110235 6.391119 2.829639 4.997053 15 C 1.749183 4.155657 7.834815 2.983047 4.293781 16 C 5.235003 1.353550 3.594936 3.737816 3.330745 17 C 6.233256 3.618393 3.615851 2.751128 3.589287 18 C 2.536736 6.255187 9.944588 4.298691 5.638614 19 C 6.554717 2.338541 2.347876 4.869174 4.354435 20 C 7.394375 4.115342 2.358425 4.140093 4.557674 21 C 5.884011 3.516156 5.730098 4.167399 1.340768 22 C 1.712529 6.013760 10.143941 5.040229 5.810425 23 C 7.505943 3.595314 1.342728 4.996779 4.854526 24 C 3.975737 7.623796 11.078840 5.079813 6.603802 25 C 7.016596 5.125609 6.190775 3.986441 2.087555 26 C 4.702764 8.726339 12.394303 6.453843 7.753065 27 C 4.966843 8.027531 10.984719 4.782823 6.664761 28 C 6.077138 9.994833 13.481765 7.370019 8.774259 29 C 6.285550 9.388460 12.191970 5.954138 7.825333 30 C 6.759510 10.294915 13.392418 7.157988 8.808802 31 C 8.184058 11.681274 14.638995 8.382213 10.048859 32 H 2.797430 2.360922 6.092897 3.311163 4.052531 33 H 3.241609 3.883418 7.410409 2.565926 2.075255 34 H 3.293335 2.292750 6.379811 3.357263 2.058590 35 H 4.400720 4.958618 6.931777 2.533446 5.181145 36 H 4.822399 3.917933 5.456455 3.125652 5.120327 37 H 3.893439 4.631728 7.088368 3.854999 5.911124 38 H 5.145179 4.566463 6.340629 0.976647 2.465611 39 H 6.426978 4.495221 4.501526 2.331778 3.832904 40 H 6.972897 2.577328 2.611570 5.841835 5.044319 41 H 8.347082 5.199730 2.601008 4.762143 5.369177 42 H 5.780791 3.093201 5.749191 4.832937 2.128633 43 H 2.449401 6.824884 11.106589 6.073535 6.613368 44 H 7.958286 6.126311 6.627502 4.578611 3.128740 45 H 4.435312 8.713657 12.651275 6.959329 8.009139 46 H 4.893346 7.393253 10.047548 3.846607 5.986681 47 H 6.780768 10.862213 14.484346 8.413373 9.692496 48 H 7.109452 9.856400 12.292754 6.110984 8.123449 6 7 8 9 10 6 N 0.000000 7 N 5.117037 0.000000 8 N 6.985169 2.255322 0.000000 9 N 7.602970 10.708945 12.824948 0.000000 10 C 3.191187 2.945108 4.383101 10.308047 0.000000 11 C 2.483681 4.438997 5.825810 10.025337 1.556551 12 C 3.571861 2.419616 3.596777 10.385117 1.549792 13 C 4.631420 3.311417 4.125850 11.733430 1.531781 14 C 3.005312 5.365017 6.865242 10.069501 2.546780 15 C 1.297569 4.891381 6.464188 8.861623 2.529189 16 C 5.501099 4.152253 4.297849 12.858903 2.570166 17 C 5.440792 3.592187 4.418251 12.085030 2.544930 18 C 1.375824 5.982553 7.793636 6.859204 4.382378 19 C 6.832216 5.042110 4.744803 14.146628 3.860735 20 C 6.783142 4.579428 4.853523 13.434333 3.840034 21 C 6.065411 2.199277 1.324118 12.360715 3.507286 22 C 2.314956 6.420925 7.943065 7.768019 4.753069 23 C 7.360813 5.196054 4.986839 14.384263 4.326840 24 C 2.448983 6.709283 8.678273 5.391740 5.484766 25 C 6.430907 1.323533 1.353615 11.832888 4.039376 26 C 3.734763 7.909821 9.799171 4.832231 6.781702 27 C 2.828006 6.495670 8.631820 4.832480 5.530421 28 C 4.870183 8.771788 10.742967 3.509818 7.876688 29 C 4.212115 7.515780 9.685627 3.509869 6.823999 30 C 5.063485 8.598174 10.693604 2.592090 7.897685 31 C 6.457880 9.732810 11.845607 1.163535 9.213915 32 H 3.327939 4.925408 5.933550 10.929998 2.141519 33 H 2.999272 2.717542 4.209051 9.418375 2.165571 34 H 4.022722 3.298841 3.917529 11.048300 2.202770 35 H 2.764377 5.292315 7.051422 9.268765 2.819082 36 H 4.039515 5.460186 6.747548 11.021578 2.763149 37 H 3.252167 6.374536 7.830163 10.137834 3.497059 38 H 3.752343 1.945281 4.033726 9.615196 1.929745 39 H 5.199041 3.496119 4.751799 11.357861 2.709178 40 H 7.576640 5.867179 5.274236 15.005301 4.724261 41 H 7.518821 5.168791 5.456939 13.820752 4.711589 42 H 6.403031 3.227062 2.154178 12.973076 3.908252 43 H 3.358837 7.255807 8.682536 7.738171 5.766170 44 H 7.142359 2.102566 2.149672 12.020006 4.873404 45 H 4.093857 8.330783 10.071738 5.636196 7.082060 46 H 2.452295 5.727984 7.917188 5.653431 4.738453 47 H 5.836963 9.733112 11.645935 3.491050 8.862075 48 H 4.845913 7.644436 9.863588 3.491082 7.148670 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905659 3.060899 0.000000 15 C 1.502808 2.892024 3.854868 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827797 4.486792 17 C 3.560863 3.635363 1.395886 3.611267 4.890555 18 C 3.665173 4.403982 5.861180 4.277689 2.217225 19 C 4.445693 4.370795 2.449857 4.851637 5.829161 20 C 4.740689 4.792127 2.440265 4.674936 6.151902 21 C 4.803760 2.523867 3.402068 5.991570 5.401021 22 C 3.912916 4.503722 6.154439 4.781115 2.437232 23 C 5.074301 5.062672 2.795197 5.183409 6.522050 24 C 4.924530 5.527590 6.982570 5.318041 3.578027 25 C 5.570236 3.465695 4.006471 6.469738 6.135879 26 C 6.153960 6.680164 8.288253 6.583071 4.722115 27 C 5.200639 5.762997 6.971249 5.365787 4.115763 28 C 7.344213 7.806945 9.382597 7.655726 5.970262 29 C 6.562249 7.035144 8.236683 6.632487 5.501281 30 C 7.522311 7.964402 9.362812 7.679868 6.298498 31 C 8.895474 9.287120 10.656582 8.982947 7.708695 32 H 1.094783 2.806551 2.638637 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187975 2.617985 34 H 2.745413 1.088793 2.861040 4.219342 3.076893 35 H 2.163962 4.187653 3.522290 1.090995 2.739822 36 H 2.169374 4.235438 2.686744 1.093193 3.442199 37 H 2.165093 4.704680 4.007924 1.093087 2.733407 38 H 3.225330 2.418228 2.703101 3.786056 3.728878 39 H 3.745912 3.881396 2.131157 3.614598 4.907357 40 H 5.161784 5.049963 3.426966 5.636461 6.479493 41 H 5.623865 5.704642 3.426534 5.379741 7.006991 42 H 4.969416 2.862401 3.711530 6.238399 5.568258 43 H 4.949662 5.364076 7.153255 5.830692 3.498206 44 H 6.419490 4.448443 4.798528 7.183224 6.978369 45 H 6.339645 6.867045 8.569993 6.883372 4.849153 46 H 4.546927 5.148233 6.111340 4.615977 3.708981 47 H 8.285550 8.718861 10.374727 8.627697 6.868255 48 H 7.027539 7.462757 8.476346 6.967901 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620437 6.751670 0.000000 19 C 1.385825 2.786133 7.983539 0.000000 20 C 2.762022 1.392007 8.096671 2.428512 0.000000 21 C 3.439805 4.090490 6.840292 4.147269 4.709992 22 C 6.648503 7.243160 1.373373 8.011341 8.523838 23 C 2.370383 2.387634 8.613828 1.388700 1.387839 24 C 7.880873 7.709711 1.467739 9.232345 9.085539 25 C 4.602858 4.080723 7.279516 5.198145 4.728737 26 C 9.106609 9.076540 2.508201 10.473379 10.449400 27 C 8.053415 7.460773 2.478558 9.350502 8.835492 28 C 10.292953 10.057101 3.777476 11.649479 11.440005 29 C 9.369704 8.619467 3.758539 10.646526 9.979853 30 C 10.414120 9.856157 4.267154 11.731502 11.230774 31 C 11.753706 11.065001 5.695683 13.054155 12.426690 32 H 2.755101 3.856961 4.315349 3.989149 4.830245 33 H 4.123337 4.468702 3.612728 5.446803 5.718627 34 H 2.909165 4.161240 4.713602 4.189128 5.156043 35 H 4.550926 3.809545 4.075187 5.572621 4.968517 36 H 3.362244 2.986498 5.339828 4.149053 3.837186 37 H 4.552830 4.616816 4.323554 5.521914 5.572785 38 H 3.982394 2.866211 4.858417 5.029623 4.178669 39 H 3.355141 1.084345 6.524329 3.870426 2.149190 40 H 2.154289 3.869942 8.651532 1.083857 3.414797 41 H 3.846536 2.167049 8.857367 3.404489 1.084607 42 H 3.347979 4.591142 7.109849 3.980644 5.090056 43 H 7.567306 8.279011 2.219687 8.921904 9.548431 44 H 5.483624 4.605690 7.994909 5.958344 5.140061 45 H 9.245781 9.484209 2.740926 10.618017 10.833711 46 H 7.274569 6.487997 2.666023 8.525456 7.850857 47 H 11.234317 11.094273 4.655301 12.600672 12.476553 48 H 9.696993 8.688887 4.628180 10.915240 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853979 0.000000 23 C 4.711903 8.835076 0.000000 24 C 7.860158 2.536349 9.745355 0.000000 25 C 2.089819 7.649748 5.229720 8.000235 0.000000 26 C 8.956367 3.029934 11.059104 1.403614 9.169573 27 C 7.983086 3.768192 9.669886 1.403619 7.768466 28 C 10.003382 4.411562 12.148237 2.425141 10.004760 29 C 9.138935 4.951277 10.892414 2.426002 8.732926 30 C 10.088525 5.212548 12.075851 2.799651 9.808834 31 C 11.323859 6.617401 13.335197 4.228206 10.894682 32 H 4.797850 4.233772 4.857103 5.688929 5.924606 33 H 3.247293 3.775276 6.101368 4.631210 3.889945 34 H 2.645779 4.497507 5.139775 5.981665 4.132599 35 H 6.304808 4.871526 5.719378 4.864125 6.452129 36 H 5.961852 5.803183 4.322965 6.375280 6.415489 37 H 6.876188 4.697759 5.948913 5.370425 7.496881 38 H 3.671120 5.579709 5.075996 5.536512 3.129240 39 H 4.554469 7.206536 3.375028 7.309975 4.103394 40 H 4.637627 8.530730 2.164087 9.965426 5.932724 41 H 5.520031 9.390068 2.146722 9.746115 5.204147 42 H 1.080769 6.922503 4.803420 8.247719 3.149716 43 H 7.584386 1.081201 9.807965 2.945852 8.443421 44 H 3.135163 8.478648 5.778296 8.578837 1.081215 45 H 9.135385 2.738639 11.322594 2.164555 9.573082 46 H 7.325021 4.028994 8.748639 2.148145 7.001183 47 H 10.886264 5.076643 13.148503 3.409853 10.947106 48 H 9.441227 5.892838 11.027361 3.411068 8.806370 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430889 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451728 2.451551 1.428555 32 H 6.810330 6.134397 8.076452 7.512759 8.386290 33 H 5.731782 4.911016 6.825677 6.150262 7.008157 34 H 7.024720 6.428016 8.244530 7.740879 8.563073 35 H 6.187771 4.660828 7.125645 5.841464 6.979767 36 H 7.661129 6.340355 8.715505 7.574389 8.680357 37 H 6.510398 5.573840 7.606931 6.818108 7.743816 38 H 6.874859 5.163790 7.721986 6.239799 7.448429 39 H 8.704066 6.881570 9.575427 7.946319 9.241486 40 H 11.149963 10.190615 12.375461 11.514684 12.545623 41 H 11.133069 9.363937 12.047900 10.426392 11.729326 42 H 9.279270 8.531036 10.408218 9.744831 10.622435 43 H 2.927581 4.311140 4.259458 5.312234 5.292630 44 H 9.750849 8.196710 10.477749 9.042678 10.155855 45 H 1.085283 3.406921 2.133554 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413148 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323021 3.301019 0.000000 34 H 9.926016 2.578046 1.778475 0.000000 35 H 8.219027 3.061664 4.289488 4.727676 0.000000 36 H 9.955269 2.501205 4.743090 4.520062 1.775665 37 H 9.049683 2.483878 4.905978 4.855762 1.774301 38 H 8.613610 4.033235 2.566674 3.473943 3.486925 39 H 10.381234 4.310298 4.507692 4.621306 3.490974 40 H 13.895269 4.521076 6.125992 4.662532 6.452691 41 H 12.859441 5.808496 6.569964 6.159496 5.525957 42 H 11.905592 4.726904 3.641059 2.544244 6.711937 43 H 6.626655 5.172335 4.590759 5.263000 5.934244 44 H 11.147377 6.857702 4.779904 5.184215 7.047459 45 H 4.583086 6.842658 5.943481 7.047651 6.647596 46 H 4.597651 5.563023 4.412808 5.915750 3.817516 47 H 2.673696 8.957245 7.720604 9.090479 8.141757 48 H 2.673387 8.041586 6.636902 8.267028 6.066424 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983399 4.821882 0.000000 39 H 3.133827 4.672217 2.394668 0.000000 40 H 4.961216 6.180788 6.006825 4.954205 0.000000 41 H 4.505167 6.274356 4.731614 2.501102 4.303187 42 H 6.195817 7.016095 4.496717 5.224903 4.234262 43 H 6.849195 5.674902 6.556687 8.261238 9.376027 44 H 7.091668 8.242647 3.647986 4.460063 6.724190 45 H 7.970129 6.712340 7.409586 9.223234 11.207130 46 H 5.513693 4.974471 4.242822 5.854029 9.416246 47 H 9.700409 8.515552 8.757530 10.637824 13.290350 48 H 7.821894 7.237692 6.324699 7.910416 11.839930 41 42 43 44 45 41 H 0.000000 42 H 5.989814 0.000000 43 H 10.432961 7.587122 0.000000 44 H 5.409299 4.166864 9.274843 0.000000 45 H 11.589699 9.337792 2.281265 10.236722 0.000000 46 H 8.334650 7.935601 4.777569 7.400909 4.298872 47 H 13.105059 11.246512 4.716191 11.429255 2.459457 48 H 10.351878 10.136214 6.332074 8.995795 4.963541 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484801 4.307664 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865692 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772460614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1229872177 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 3.92D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001332 -0.000001640 -0.000001170 2 9 0.000000892 -0.000001212 0.000001062 3 9 -0.000000658 0.000000899 0.000002668 4 8 -0.000000444 0.000000790 0.000000758 5 7 0.000000357 -0.000000388 0.000002484 6 7 0.000000035 -0.000000181 -0.000001411 7 7 -0.000000286 0.000000262 0.000002779 8 7 0.000000296 -0.000000594 0.000004231 9 7 -0.000000799 0.000001226 -0.000003385 10 6 -0.000000210 0.000000182 0.000000370 11 6 0.000000193 -0.000000447 -0.000000640 12 6 0.000000450 -0.000000827 0.000001244 13 6 -0.000000301 0.000000145 0.000001372 14 6 -0.000000408 0.000000728 -0.000001198 15 6 0.000000476 -0.000000642 -0.000001408 16 6 0.000000345 -0.000000272 0.000001032 17 6 -0.000000732 0.000001110 0.000001570 18 6 0.000000739 -0.000000608 -0.000001768 19 6 0.000000079 -0.000000184 0.000001843 20 6 -0.000000896 0.000001387 0.000001944 21 6 0.000000432 -0.000000984 0.000003125 22 6 0.000001053 -0.000001607 -0.000002032 23 6 -0.000000644 0.000000579 0.000002350 24 6 0.000000126 -0.000000278 -0.000002221 25 6 -0.000000023 0.000000275 0.000003349 26 6 0.000000461 -0.000000764 -0.000002790 27 6 -0.000000348 0.000000477 -0.000001744 28 6 0.000000416 -0.000000295 -0.000003228 29 6 -0.000000670 0.000000994 -0.000002292 30 6 -0.000000336 0.000000451 -0.000002691 31 6 -0.000000536 0.000000889 -0.000003178 32 1 0.000000511 -0.000000727 -0.000000581 33 1 0.000000596 -0.000000852 0.000000861 34 1 0.000001010 -0.000001291 0.000001141 35 1 -0.000000747 0.000001050 -0.000001327 36 1 -0.000000578 0.000000841 -0.000000882 37 1 -0.000000203 0.000000338 -0.000002083 38 1 -0.000000607 0.000000768 0.000001265 39 1 -0.000001233 0.000001611 0.000001300 40 1 0.000000450 -0.000000681 0.000001979 41 1 -0.000001462 0.000002007 0.000002272 42 1 0.000001100 -0.000001565 0.000003062 43 1 0.000001476 -0.000002144 -0.000002202 44 1 -0.000000613 0.000000763 0.000004240 45 1 0.000001106 -0.000001401 -0.000003073 46 1 -0.000000662 0.000000922 -0.000001451 47 1 0.000000581 -0.000000728 -0.000003586 48 1 -0.000001116 0.000001616 -0.000001959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004240 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000056 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= -4.27D-11 DEPred=-2.86D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-5.86419589D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47465 0.52535 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 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-0.00161 D96 3.13993 -0.00000 -0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 -0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13173 -0.00000 -0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 -0.00000 0.00000 -0.00000 0.02244 D103 0.00784 0.00000 -0.00000 0.00000 -0.00000 0.00783 D104 -3.12118 0.00000 -0.00000 0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 -0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D107 -0.00617 0.00000 0.00000 -0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 -0.00000 0.00000 3.13905 D109 -0.00426 -0.00000 0.00000 -0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 -0.00000 0.00000 3.12493 D112 -0.01042 0.00000 0.00000 -0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 -0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00274 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.587610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632905 2.627161 2 9 0 -3.562645 -1.018314 1.751366 3 9 0 -6.953611 -0.906260 -1.480901 4 8 0 -0.769908 0.275723 -1.203483 5 7 0 -2.138949 1.986192 0.764090 6 7 0 1.556367 -1.068365 0.257616 7 7 0 -1.855391 2.696723 -0.349238 8 7 0 -3.726570 3.486149 0.631564 9 7 0 8.613731 0.927735 -1.745970 10 6 0 -1.497855 -0.216104 -0.101697 11 6 0 -0.873058 -1.582472 0.305143 12 6 0 -1.381974 0.793746 1.068187 13 6 0 -2.971752 -0.418646 -0.466331 14 6 0 -0.802267 -2.536178 -0.888780 15 6 0 0.489350 -1.405867 0.914313 16 6 0 -3.934342 -0.803535 0.467695 17 6 0 -3.417778 -0.208103 -1.772175 18 6 0 2.655959 -0.964144 1.077936 19 6 0 -5.274487 -0.974057 0.158753 20 6 0 -4.752328 -0.368036 -2.134228 21 6 0 -3.261096 2.458879 1.325349 22 6 0 2.411910 -1.233571 2.402324 23 6 0 -5.660336 -0.748622 -1.156080 24 6 0 3.943105 -0.572113 0.491569 25 6 0 -2.836275 3.584668 -0.383297 26 6 0 5.139615 -0.645016 1.221762 27 6 0 3.982986 -0.109318 -0.832961 28 6 0 6.342533 -0.258810 0.652487 29 6 0 5.180519 0.278047 -1.414086 30 6 0 6.367942 0.206259 -0.671336 31 6 0 7.605679 0.603722 -1.263621 32 1 0 -1.531017 -2.008842 1.069242 33 1 0 -0.331485 1.063789 1.198746 34 1 0 -1.765598 0.383491 2.000921 35 1 0 -0.133806 -2.135186 -1.652086 36 1 0 -1.794016 -2.674807 -1.327285 37 1 0 -0.424447 -3.511196 -0.570298 38 1 0 -0.985482 1.225366 -1.277943 39 1 0 -2.686372 0.083335 -2.517771 40 1 0 -5.988713 -1.269670 0.918517 41 1 0 -5.088766 -0.202643 -3.151983 42 1 0 -3.687209 2.036004 2.224052 43 1 0 3.095208 -1.209211 3.239883 44 1 0 -2.900737 4.328106 -1.165710 45 1 0 5.137241 -1.017390 2.241159 46 1 0 3.057541 -0.056012 -1.396272 47 1 0 7.264157 -0.319539 1.222260 48 1 0 5.204185 0.637821 -2.437786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545650 4.266736 6.301764 0.000000 5 N 4.998346 3.468238 6.048738 2.944710 0.000000 6 N 2.562172 5.332737 8.687258 3.058257 4.821016 7 N 5.869797 4.596602 6.344604 2.787338 1.350837 8 N 7.094570 4.644460 5.845473 4.734562 2.188144 9 N 9.345232 12.817277 15.677243 9.421894 11.092378 10 C 3.815783 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395721 3.814247 12 C 3.593740 2.916440 6.358539 2.409037 1.444788 13 C 4.998381 2.372116 4.137913 2.423562 2.826790 14 C 3.952742 4.110228 6.391109 2.829642 4.997052 15 C 1.749184 4.155661 7.834815 2.983041 4.293785 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233251 3.618393 3.615851 2.751130 3.589286 18 C 2.536736 6.255197 9.944589 4.298687 5.638629 19 C 6.554719 2.338541 2.347876 4.869175 4.354434 20 C 7.394372 4.115342 2.358425 4.140094 4.557672 21 C 5.883996 3.516147 5.730085 4.167395 1.340768 22 C 1.712529 6.013767 10.143942 5.040216 5.810422 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623809 11.078841 5.079814 6.603830 25 C 7.016576 5.125606 6.190770 3.986439 2.087555 26 C 4.702764 8.726349 12.394303 6.453838 7.753077 27 C 4.966844 8.027550 10.984721 4.782838 6.664820 28 C 6.077139 9.994846 13.481765 7.370018 8.774282 29 C 6.285551 9.388480 12.191972 5.954154 7.825397 30 C 6.759512 10.294932 13.392419 7.157996 8.808848 31 C 8.184059 11.681293 14.638995 8.382223 10.048911 32 H 2.797432 2.360922 6.092901 3.311163 4.052530 33 H 3.241586 3.883418 7.410409 2.565924 2.075255 34 H 3.293321 2.292752 6.379813 3.357263 2.058590 35 H 4.400729 4.958611 6.931761 2.533446 5.181144 36 H 4.822405 3.917921 5.456444 3.125660 5.120326 37 H 3.893455 4.631725 7.088362 3.855000 5.911124 38 H 5.145160 4.566463 6.340630 0.976646 2.465612 39 H 6.426971 4.495221 4.501525 2.331780 3.832903 40 H 6.972901 2.577328 2.611570 5.841835 5.044319 41 H 8.347079 5.199730 2.601008 4.762145 5.369175 42 H 5.780779 3.093187 5.749172 4.832931 2.128633 43 H 2.449400 6.824891 11.106591 6.073520 6.613362 44 H 7.958265 6.126309 6.627498 4.578610 3.128740 45 H 4.435313 8.713663 12.651276 6.959318 8.009131 46 H 4.893347 7.393275 10.047550 3.846633 5.986758 47 H 6.780769 10.862223 14.484346 8.413369 9.692509 48 H 7.109453 9.856424 12.292755 6.111007 8.123530 6 7 8 9 10 6 N 0.000000 7 N 5.117055 0.000000 8 N 6.985188 2.255322 0.000000 9 N 7.602970 10.709000 12.825021 0.000000 10 C 3.191195 2.945110 4.383095 10.308063 0.000000 11 C 2.483680 4.438999 5.825805 10.025336 1.556551 12 C 3.571881 2.419616 3.596777 10.385160 1.549792 13 C 4.631424 3.311419 4.125839 11.733440 1.531781 14 C 3.005304 5.365020 6.865233 10.069482 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501104 4.152255 4.297838 12.858916 2.570165 17 C 5.440792 3.592189 4.418236 12.085033 2.544930 18 C 1.375824 5.982563 7.793654 6.859205 4.382382 19 C 6.832220 5.042113 4.744790 14.146638 3.860735 20 C 6.783141 4.579430 4.853506 13.434332 3.840033 21 C 6.065431 2.199277 1.324117 12.360781 3.507281 22 C 2.314956 6.420916 7.943065 7.768022 4.753065 23 C 7.360813 5.196057 4.986823 14.384266 4.326840 24 C 2.448983 6.709307 8.678306 5.391741 5.484774 25 C 6.430924 1.323533 1.353615 11.832954 4.039373 26 C 3.734765 7.909827 9.799188 4.832231 6.781704 27 C 2.828004 6.495729 8.631886 4.832480 5.530440 28 C 4.870184 8.771806 10.742997 3.509818 7.876694 29 C 4.212113 7.515845 9.685703 3.509869 6.824019 30 C 5.063484 8.598219 10.693662 2.592090 7.897699 31 C 6.457880 9.732862 11.845673 1.163535 9.213931 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999298 2.717540 4.209053 9.418425 2.165571 34 H 4.022742 3.298841 3.917529 11.048342 2.202771 35 H 2.764372 5.292316 7.051412 9.268748 2.819080 36 H 4.039509 5.460191 6.747535 11.021561 2.763150 37 H 3.252152 6.374538 7.830155 10.137799 3.497059 38 H 3.752350 1.945283 4.033723 9.615223 1.929745 39 H 5.199040 3.496121 4.751785 11.357861 2.709179 40 H 7.576644 5.867182 5.274224 15.005313 4.724261 41 H 7.518819 5.168793 5.456921 13.820747 4.711589 42 H 6.403051 3.227062 2.154179 12.973143 3.908244 43 H 3.358837 7.255794 8.682534 7.738175 5.766164 44 H 7.142376 2.102567 2.149672 12.020074 4.873403 45 H 4.093861 8.330768 10.071733 5.636195 7.082057 46 H 2.452290 5.728065 7.917271 5.653431 4.738480 47 H 5.836964 9.733119 11.645955 3.491050 8.862078 48 H 4.845910 7.644522 9.863684 3.491083 7.148695 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892029 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827789 4.486794 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403996 5.861182 4.277685 2.217225 19 C 4.445692 4.370796 2.449857 4.851628 5.829163 20 C 4.740688 4.792127 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402057 5.991562 5.401024 22 C 3.912916 4.503720 6.154437 4.781118 2.437232 23 C 5.074300 5.062672 2.795197 5.183401 6.522050 24 C 4.924530 5.527615 6.982575 5.318032 3.578027 25 C 5.570235 3.465695 4.006467 6.469735 6.135879 26 C 6.153961 6.680175 8.288254 6.583072 4.722116 27 C 5.200636 5.763044 6.971260 5.365762 4.115761 28 C 7.344214 7.806964 9.382601 7.655722 5.970263 29 C 6.562246 7.035193 8.236695 6.632461 5.501280 30 C 7.522310 7.964438 9.362821 7.679853 6.298498 31 C 8.895473 9.287160 10.656592 8.982930 7.708695 32 H 1.094783 2.806549 2.638640 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187978 2.617990 34 H 2.745415 1.088793 2.861042 4.219342 3.076899 35 H 2.163962 4.187655 3.522280 1.090995 2.739823 36 H 2.169374 4.235438 2.686739 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786057 3.728874 39 H 3.745913 3.881396 2.131157 3.614597 4.907355 40 H 5.161783 5.049963 3.426966 5.636452 6.479496 41 H 5.623864 5.704642 3.426534 5.379735 7.006989 42 H 4.969409 2.862400 3.711516 6.238387 5.568262 43 H 4.949662 5.364071 7.153252 5.830696 3.498206 44 H 6.419489 4.448443 4.798524 7.183222 6.978369 45 H 6.339650 6.867040 8.569991 6.883385 4.849157 46 H 4.546922 5.148295 6.111356 4.615939 3.708978 47 H 8.285552 8.718872 10.374729 8.627698 6.868257 48 H 7.027535 7.462818 8.476361 6.967866 6.135381 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620443 6.751668 0.000000 19 C 1.385825 2.786133 7.983544 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439793 4.090477 6.840311 4.147257 4.709978 22 C 6.648506 7.243155 1.373373 8.011345 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880881 7.709711 1.467739 9.232351 9.085538 25 C 4.602854 4.080716 7.279529 5.198141 4.728730 26 C 9.106615 9.076537 2.508201 10.473383 10.449397 27 C 8.053429 7.460777 2.478558 9.350511 8.835493 28 C 10.292960 10.057099 3.777476 11.649485 11.440002 29 C 9.369718 8.619471 3.758539 10.646536 9.979853 30 C 10.414131 9.856159 4.267155 11.731510 11.230773 31 C 11.753719 11.065003 5.695684 13.054164 12.426689 32 H 2.755103 3.856965 4.315350 3.989152 4.830249 33 H 4.123338 4.468701 3.612745 5.446804 5.718626 34 H 2.909168 4.161242 4.713618 4.189131 5.156045 35 H 4.550916 3.809533 4.075187 5.572608 4.968503 36 H 3.362232 2.986496 5.339826 4.149040 3.837181 37 H 4.552826 4.616814 4.323546 5.521909 5.572781 38 H 3.982395 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651539 1.083857 3.414797 41 H 3.846535 2.167049 8.857363 3.404489 1.084607 42 H 3.347962 4.591127 7.109870 3.980626 5.090038 43 H 7.567310 8.279006 2.219687 8.921909 9.548427 44 H 5.483621 4.605685 7.994920 5.958341 5.140055 45 H 9.245784 9.484205 2.740927 10.618020 10.833708 46 H 7.274585 6.488004 2.666022 8.525468 7.850859 47 H 11.234323 11.094269 4.655302 12.600676 12.476549 48 H 9.697010 8.688894 4.628180 10.915252 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711890 8.835076 0.000000 24 C 7.860192 2.536349 9.745357 0.000000 25 C 2.089819 7.649743 5.229715 8.000263 0.000000 26 C 8.956385 3.029933 11.059105 1.403614 9.169583 27 C 7.983149 3.768194 9.669890 1.403619 7.768530 28 C 10.003413 4.411562 12.148239 2.425141 10.004784 29 C 9.139005 4.951280 10.892418 2.426003 8.732999 30 C 10.088579 5.212550 12.075854 2.799651 9.808885 31 C 11.323921 6.617403 13.335200 4.228206 10.894743 32 H 4.797843 4.233773 4.857107 5.688928 5.924604 33 H 3.247296 3.775272 6.101368 4.631240 3.889945 34 H 2.645779 4.497509 5.139778 5.981690 4.132600 35 H 6.304800 4.871531 5.719364 4.864118 6.452123 36 H 5.961839 5.803185 4.322954 6.375273 6.415485 37 H 6.876181 4.697763 5.948907 5.370407 7.496878 38 H 3.671118 5.579695 5.075997 5.536521 3.129239 39 H 4.554459 7.206528 3.375028 7.309972 4.103387 40 H 4.637616 8.530736 2.164087 9.965434 5.932721 41 H 5.520017 9.390063 2.146722 9.746110 5.204139 42 H 1.080769 6.922511 4.803402 8.247755 3.149717 43 H 7.584388 1.081201 9.807966 2.945854 8.443412 44 H 3.135163 8.478640 5.778291 8.578863 1.081215 45 H 9.135383 2.738637 11.322594 2.164555 9.573070 46 H 7.325099 4.028996 8.748645 2.148144 7.001267 47 H 10.886285 5.076643 13.148504 3.409853 10.947118 48 H 9.441315 5.892841 11.027367 3.411068 8.806465 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810332 6.134394 8.076453 7.512756 8.386289 33 H 5.731795 4.911076 6.825700 6.150323 7.008201 34 H 7.024733 6.428060 8.244551 7.740926 8.563110 35 H 6.187776 4.660802 7.125644 5.841437 6.979753 36 H 7.661131 6.340335 8.715502 7.574367 8.680344 37 H 6.510395 5.573798 7.606920 6.818063 7.743786 38 H 6.874857 5.163822 7.721990 6.239833 7.448449 39 H 8.704060 6.881572 9.575423 7.946320 9.241484 40 H 11.149970 10.190626 12.375469 11.514695 12.545633 41 H 11.133064 9.363934 12.047894 10.426388 11.729321 42 H 9.279292 8.531097 10.408252 9.744899 10.622490 43 H 2.927580 4.311144 4.259460 5.312240 5.292634 44 H 9.750857 8.196773 10.477771 9.042753 10.155907 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323069 3.301017 0.000000 34 H 9.926055 2.578044 1.778475 0.000000 35 H 8.219011 3.061664 4.289493 4.727678 0.000000 36 H 9.955254 2.501203 4.743093 4.520060 1.775665 37 H 9.049650 2.483879 4.905980 4.855764 1.774301 38 H 8.613634 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310303 4.507691 4.621308 3.490965 40 H 13.895280 4.521078 6.125993 4.662535 6.452678 41 H 12.859435 5.808500 6.569963 6.159498 5.525943 42 H 11.905654 4.726895 3.641063 2.544244 6.711925 43 H 6.626660 5.172336 4.590751 5.263000 5.934249 44 H 11.147439 6.857701 4.779904 5.184215 7.047455 45 H 4.583086 6.842663 5.943474 7.047650 6.647612 46 H 4.597652 5.563018 4.412886 5.915806 3.817473 47 H 2.673696 8.957246 7.720617 9.090493 8.141762 48 H 2.673387 8.041581 6.636976 8.267084 6.066386 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983405 4.821882 0.000000 39 H 3.133832 4.672217 2.394668 0.000000 40 H 4.961201 6.180782 6.006826 4.954205 0.000000 41 H 4.505163 6.274353 4.731615 2.501101 4.303187 42 H 6.195798 7.016085 4.496713 5.224890 4.234244 43 H 6.849198 5.674908 6.556672 8.261230 9.376034 44 H 7.091667 8.242645 3.647986 4.460057 6.724187 45 H 7.970141 6.712356 7.409572 9.223227 11.207135 46 H 5.513661 4.974412 4.242872 5.854034 9.416258 47 H 9.700411 8.515549 8.757528 10.637818 13.290357 48 H 7.821863 7.237635 6.324746 7.910420 11.839943 41 42 43 44 45 41 H 0.000000 42 H 5.989796 0.000000 43 H 10.432956 7.587128 0.000000 44 H 5.409292 4.166864 9.274831 0.000000 45 H 11.589694 9.337795 2.281259 10.236708 0.000000 46 H 8.334647 7.935674 4.777574 7.400995 4.298872 47 H 13.105052 11.246537 4.716191 11.429265 2.459457 48 H 10.351874 10.136298 6.332080 8.995896 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769237771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1226648909 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001246 -0.000001733 -0.000001404 2 9 0.000000844 -0.000001197 0.000000991 3 9 -0.000000652 0.000000887 0.000002696 4 8 -0.000000561 0.000000784 0.000000597 5 7 0.000000514 -0.000000543 0.000002196 6 7 0.000000131 -0.000000160 -0.000001365 7 7 -0.000000283 0.000000196 0.000002714 8 7 0.000000278 -0.000000374 0.000003968 9 7 -0.000000790 0.000001247 -0.000003400 10 6 -0.000000003 0.000000061 0.000000549 11 6 0.000000202 -0.000000227 -0.000000547 12 6 0.000000468 -0.000000725 0.000001190 13 6 -0.000000172 0.000000260 0.000001168 14 6 -0.000000378 0.000000560 -0.000001257 15 6 0.000000435 -0.000000621 -0.000001164 16 6 0.000000243 -0.000000388 0.000001440 17 6 -0.000000866 0.000001115 0.000001424 18 6 0.000000554 -0.000000689 -0.000001828 19 6 0.000000075 -0.000000172 0.000001842 20 6 -0.000000991 0.000001332 0.000002028 21 6 0.000000545 -0.000000920 0.000003218 22 6 0.000001172 -0.000001559 -0.000001974 23 6 -0.000000528 0.000000693 0.000002133 24 6 0.000000202 -0.000000302 -0.000002201 25 6 -0.000000175 0.000000146 0.000003749 26 6 0.000000584 -0.000000767 -0.000002821 27 6 -0.000000361 0.000000576 -0.000001878 28 6 0.000000341 -0.000000376 -0.000003124 29 6 -0.000000674 0.000000983 -0.000002220 30 6 -0.000000305 0.000000486 -0.000002792 31 6 -0.000000629 0.000000878 -0.000003122 32 1 0.000000519 -0.000000732 -0.000000585 33 1 0.000000557 -0.000000813 0.000000879 34 1 0.000000936 -0.000001358 0.000001134 35 1 -0.000000733 0.000001073 -0.000001325 36 1 -0.000000595 0.000000838 -0.000000896 37 1 -0.000000219 0.000000356 -0.000002080 38 1 -0.000000604 0.000000801 0.000001292 39 1 -0.000001164 0.000001609 0.000001341 40 1 0.000000450 -0.000000681 0.000002000 41 1 -0.000001452 0.000001998 0.000002294 42 1 0.000001011 -0.000001547 0.000003151 43 1 0.000001532 -0.000002114 -0.000002206 44 1 -0.000000584 0.000000708 0.000004248 45 1 0.000001074 -0.000001437 -0.000003043 46 1 -0.000000639 0.000000941 -0.000001437 47 1 0.000000577 -0.000000742 -0.000003593 48 1 -0.000001131 0.000001649 -0.000001979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004248 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000021 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -2.36D-11 DEPred=-2.59D-11 R= 9.14D-01 Trust test= 9.14D-01 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-6.06226394D-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= 1.87190243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 -0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 -0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 -0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 -0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 -0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 -0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 -0.00000 0.00000 0.00000 0.00000 3.14163 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00000 -0.00000 3.12622 D5 -2.85312 -0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 0.00000 0.00000 0.00000 0.00000 3.00616 D9 0.01312 0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01163 0.00000 0.00000 0.00000 0.00000 -1.01163 D11 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0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.229405D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632925 2.627158 2 9 0 -3.562642 -1.018303 1.751372 3 9 0 -6.953618 -0.906253 -1.480884 4 8 0 -0.769909 0.275706 -1.203494 5 7 0 -2.138935 1.986191 0.764075 6 7 0 1.556363 -1.068369 0.257616 7 7 0 -1.855379 2.696715 -0.349259 8 7 0 -3.726545 3.486160 0.631550 9 7 0 8.613719 0.927774 -1.745955 10 6 0 -1.497854 -0.216112 -0.101702 11 6 0 -0.873061 -1.582480 0.305144 12 6 0 -1.381965 0.793744 1.068176 13 6 0 -2.971753 -0.418650 -0.466330 14 6 0 -0.802273 -2.536192 -0.888776 15 6 0 0.489347 -1.405877 0.914313 16 6 0 -3.934342 -0.803530 0.467701 17 6 0 -3.417783 -0.208113 -1.772174 18 6 0 2.655956 -0.964153 1.077936 19 6 0 -5.274488 -0.974047 0.158764 20 6 0 -4.752334 -0.368042 -2.134221 21 6 0 -3.261075 2.458891 1.325339 22 6 0 2.411909 -1.233588 2.402322 23 6 0 -5.660341 -0.748618 -1.156069 24 6 0 3.943100 -0.572114 0.491571 25 6 0 -2.836256 3.584667 -0.383316 26 6 0 5.139613 -0.645037 1.221757 27 6 0 3.982976 -0.109289 -0.832948 28 6 0 6.342530 -0.258822 0.652485 29 6 0 5.180508 0.278086 -1.414071 30 6 0 6.367934 0.206278 -0.671327 31 6 0 7.605669 0.603751 -1.263609 32 1 0 -1.531022 -2.008845 1.069244 33 1 0 -0.331474 1.063782 1.198731 34 1 0 -1.765589 0.383495 2.000913 35 1 0 -0.133809 -2.135205 -1.652082 36 1 0 -1.794022 -2.674818 -1.327281 37 1 0 -0.424458 -3.511210 -0.570289 38 1 0 -0.985479 1.225350 -1.277958 39 1 0 -2.686377 0.083317 -2.517774 40 1 0 -5.988713 -1.269652 0.918532 41 1 0 -5.088775 -0.202654 -3.151977 42 1 0 -3.687185 2.036025 2.224047 43 1 0 3.095208 -1.209231 3.239881 44 1 0 -2.900717 4.328101 -1.165734 45 1 0 5.137243 -1.017437 2.241145 46 1 0 3.057529 -0.055967 -1.396254 47 1 0 7.264157 -0.319567 1.222252 48 1 0 5.204170 0.637884 -2.437762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545659 4.266737 6.301763 0.000000 5 N 4.998357 3.468239 6.048739 2.944710 0.000000 6 N 2.562172 5.332731 8.687257 3.058255 4.821003 7 N 5.869809 4.596602 6.344603 2.787336 1.350837 8 N 7.094580 4.644465 5.845483 4.734564 2.188144 9 N 9.345231 12.817265 15.677241 9.421886 11.092343 10 C 3.815789 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395722 3.814246 12 C 3.593750 2.916440 6.358539 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826790 14 C 3.952737 4.110232 6.391114 2.829640 4.997052 15 C 1.749183 4.155659 7.834815 2.983044 4.293783 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233253 3.618393 3.615851 2.751129 3.589287 18 C 2.536736 6.255191 9.944588 4.298689 5.638619 19 C 6.554717 2.338541 2.347876 4.869174 4.354435 20 C 7.394374 4.115342 2.358425 4.140093 4.557674 21 C 5.884005 3.516152 5.730092 4.167397 1.340768 22 C 1.712529 6.013763 10.143941 5.040223 5.810424 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623801 11.078840 5.079813 6.603813 25 C 7.016588 5.125608 6.190774 3.986440 2.087555 26 C 4.702764 8.726343 12.394303 6.453841 7.753071 27 C 4.966843 8.027538 10.984719 4.782828 6.664782 28 C 6.077139 9.994838 13.481765 7.370018 8.774269 29 C 6.285550 9.388467 12.191970 5.954143 7.825356 30 C 6.759511 10.294921 13.392418 7.157991 8.808819 31 C 8.184058 11.681281 14.638994 8.382216 10.048878 32 H 2.797431 2.360922 6.092898 3.311163 4.052531 33 H 3.241599 3.883418 7.410409 2.565925 2.075255 34 H 3.293329 2.292751 6.379812 3.357263 2.058590 35 H 4.400724 4.958615 6.931770 2.533446 5.181144 36 H 4.822401 3.917928 5.456450 3.125656 5.120327 37 H 3.893446 4.631727 7.088365 3.854999 5.911124 38 H 5.145171 4.566463 6.340630 0.976647 2.465611 39 H 6.426975 4.495221 4.501526 2.331779 3.832904 40 H 6.972898 2.577328 2.611570 5.841835 5.044320 41 H 8.347081 5.199730 2.601008 4.762144 5.369177 42 H 5.780787 3.093194 5.749182 4.832934 2.128633 43 H 2.449400 6.824887 11.106589 6.073529 6.613365 44 H 7.958277 6.126311 6.627502 4.578610 3.128740 45 H 4.435313 8.713660 12.651275 6.959324 8.009138 46 H 4.893346 7.393260 10.047548 3.846615 5.986708 47 H 6.780769 10.862218 14.484346 8.413371 9.692502 48 H 7.109452 9.856409 12.292753 6.110991 8.123478 6 7 8 9 10 6 N 0.000000 7 N 5.117044 0.000000 8 N 6.985176 2.255322 0.000000 9 N 7.602970 10.708964 12.824975 0.000000 10 C 3.191190 2.945109 4.383098 10.308053 0.000000 11 C 2.483680 4.438998 5.825807 10.025336 1.556551 12 C 3.571869 2.419616 3.596777 10.385133 1.549792 13 C 4.631422 3.311419 4.125845 11.733433 1.531781 14 C 3.005309 5.365018 6.865237 10.069494 2.546780 15 C 1.297568 4.891381 6.464188 8.861623 2.529189 16 C 5.501101 4.152255 4.297844 12.858908 2.570165 17 C 5.440792 3.592188 4.418244 12.085030 2.544930 18 C 1.375824 5.982556 7.793643 6.859204 4.382380 19 C 6.832217 5.042112 4.744798 14.146631 3.860735 20 C 6.783141 4.579429 4.853515 13.434332 3.840033 21 C 6.065419 2.199277 1.324118 12.360740 3.507283 22 C 2.314956 6.420921 7.943065 7.768020 4.753067 23 C 7.360813 5.196056 4.986832 14.384264 4.326840 24 C 2.448983 6.709291 8.678286 5.391741 5.484769 25 C 6.430913 1.323533 1.353615 11.832912 4.039375 26 C 3.734763 7.909823 9.799179 4.832231 6.781703 27 C 2.828005 6.495691 8.631844 4.832480 5.530428 28 C 4.870183 8.771795 10.742979 3.509818 7.876690 29 C 4.212114 7.515803 9.685655 3.509869 6.824006 30 C 5.063484 8.598190 10.693626 2.592090 7.897690 31 C 6.457880 9.732829 11.845632 1.163535 9.213921 32 H 3.327939 4.925409 5.933547 10.929997 2.141520 33 H 2.999282 2.717541 4.209052 9.418394 2.165571 34 H 4.022730 3.298841 3.917529 11.048316 2.202771 35 H 2.764375 5.292315 7.051417 9.268759 2.819081 36 H 4.039512 5.460188 6.747542 11.021572 2.763149 37 H 3.252161 6.374537 7.830159 10.137821 3.497059 38 H 3.752345 1.945282 4.033724 9.615206 1.929745 39 H 5.199040 3.496121 4.751793 11.357860 2.709178 40 H 7.576642 5.867181 5.274231 15.005306 4.724261 41 H 7.518820 5.168793 5.456931 13.820749 4.711589 42 H 6.403039 3.227062 2.154179 12.973102 3.908248 43 H 3.358837 7.255801 8.682535 7.738172 5.766167 44 H 7.142365 2.102566 2.149672 12.020030 4.873403 45 H 4.093859 8.330778 10.071739 5.636195 7.082059 46 H 2.452293 5.728012 7.917217 5.653431 4.738462 47 H 5.836963 9.733115 11.645945 3.491050 8.862076 48 H 4.845912 7.644466 9.863622 3.491083 7.148679 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060896 0.000000 15 C 1.502808 2.892026 3.854868 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827793 4.486793 17 C 3.560863 3.635363 1.395886 3.611265 4.890554 18 C 3.665174 4.403987 5.861181 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851633 5.829162 20 C 4.740688 4.792128 2.440265 4.674932 6.151901 21 C 4.803758 2.523866 3.402063 5.991566 5.401022 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074300 5.062672 2.795197 5.183405 6.522050 24 C 4.924530 5.527600 6.982572 5.318037 3.578027 25 C 5.570235 3.465695 4.006469 6.469736 6.135879 26 C 6.153960 6.680169 8.288253 6.583071 4.722115 27 C 5.200638 5.763014 6.971253 5.365778 4.115762 28 C 7.344213 7.806953 9.382598 7.655724 5.970263 29 C 6.562248 7.035162 8.236687 6.632477 5.501280 30 C 7.522310 7.964416 9.362815 7.679862 6.298498 31 C 8.895473 9.287135 10.656585 8.982941 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187976 2.617987 34 H 2.745414 1.088793 2.861041 4.219342 3.076896 35 H 2.163962 4.187654 3.522285 1.090995 2.739822 36 H 2.169374 4.235438 2.686741 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728876 39 H 3.745912 3.881396 2.131157 3.614597 4.907356 40 H 5.161783 5.049963 3.426966 5.636457 6.479494 41 H 5.623864 5.704642 3.426534 5.379738 7.006990 42 H 4.969413 2.862401 3.711523 6.238393 5.568259 43 H 4.949662 5.364074 7.153253 5.830694 3.498206 44 H 6.419489 4.448443 4.798527 7.183223 6.978369 45 H 6.339647 6.867044 8.569993 6.883376 4.849155 46 H 4.546925 5.148255 6.111345 4.615963 3.708980 47 H 8.285551 8.718866 10.374728 8.627697 6.868256 48 H 7.027537 7.462779 8.476351 6.967888 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620439 6.751669 0.000000 19 C 1.385825 2.786133 7.983541 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439799 4.090484 6.840299 4.147264 4.709986 22 C 6.648504 7.243157 1.373373 8.011343 8.523836 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880876 7.709710 1.467739 9.232347 9.085538 25 C 4.602857 4.080720 7.279520 5.198144 4.728734 26 C 9.106612 9.076538 2.508201 10.473381 10.449399 27 C 8.053420 7.460773 2.478558 9.350505 8.835491 28 C 10.292956 10.057099 3.777476 11.649481 11.440003 29 C 9.369708 8.619468 3.758539 10.646529 9.979852 30 C 10.414124 9.856157 4.267154 11.731505 11.230773 31 C 11.753711 11.065001 5.695683 13.054158 12.426688 32 H 2.755102 3.856963 4.315350 3.989150 4.830246 33 H 4.123337 4.468702 3.612734 5.446803 5.718627 34 H 2.909167 4.161241 4.713608 4.189129 5.156044 35 H 4.550922 3.809540 4.075187 5.572615 4.968511 36 H 3.362238 2.986497 5.339827 4.149047 3.837183 37 H 4.552828 4.616814 4.323551 5.521912 5.572783 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524327 3.870426 2.149190 40 H 2.154289 3.869942 8.651535 1.083857 3.414797 41 H 3.846536 2.167049 8.857365 3.404489 1.084607 42 H 3.347971 4.591135 7.109858 3.980635 5.090047 43 H 7.567308 8.279009 2.219687 8.921906 9.548429 44 H 5.483623 4.605688 7.994912 5.958344 5.140059 45 H 9.245783 9.484208 2.740926 10.618019 10.833710 46 H 7.274574 6.487999 2.666023 8.525460 7.850857 47 H 11.234320 11.094271 4.655301 12.600673 12.476551 48 H 9.696999 8.688889 4.628180 10.915244 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853980 0.000000 23 C 4.711897 8.835076 0.000000 24 C 7.860171 2.536349 9.745355 0.000000 25 C 2.089819 7.649745 5.229718 8.000245 0.000000 26 C 8.956375 3.029934 11.059104 1.403614 9.169578 27 C 7.983109 3.768193 9.669887 1.403619 7.768488 28 C 10.003395 4.411562 12.148238 2.425141 10.004769 29 C 9.138960 4.951278 10.892414 2.426002 8.732952 30 C 10.088546 5.212549 12.075852 2.799651 9.808852 31 C 11.323882 6.617402 13.335197 4.228206 10.894704 32 H 4.797847 4.233772 4.857105 5.688929 5.924605 33 H 3.247294 3.775274 6.101368 4.631221 3.889945 34 H 2.645779 4.497508 5.139777 5.981675 4.132600 35 H 6.304804 4.871528 5.719372 4.864122 6.452126 36 H 5.961846 5.803184 4.322960 6.375277 6.415487 37 H 6.876184 4.697761 5.948910 5.370418 7.496880 38 H 3.671119 5.579703 5.075996 5.536515 3.129239 39 H 4.554464 7.206532 3.375028 7.309973 4.103391 40 H 4.637622 8.530732 2.164087 9.965429 5.932723 41 H 5.520024 9.390065 2.146722 9.746112 5.204144 42 H 1.080769 6.922507 4.803412 8.247734 3.149716 43 H 7.584387 1.081201 9.807965 2.945853 8.443417 44 H 3.135163 8.478644 5.778295 8.578846 1.081215 45 H 9.135387 2.738639 11.322594 2.164555 9.573079 46 H 7.325049 4.028995 8.748641 2.148144 7.001212 47 H 10.886274 5.076644 13.148503 3.409853 10.947111 48 H 9.441259 5.892839 11.027362 3.411068 8.806403 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810331 6.134396 8.076453 7.512758 8.386290 33 H 5.731787 4.911038 6.825686 6.150284 7.008174 34 H 7.024726 6.428032 8.244539 7.740897 8.563087 35 H 6.187773 4.660819 7.125644 5.841454 6.979762 36 H 7.661130 6.340348 8.715503 7.574381 8.680352 37 H 6.510396 5.573825 7.606926 6.818091 7.743804 38 H 6.874858 5.163801 7.721988 6.239810 7.448436 39 H 8.704063 6.881570 9.575425 7.946318 9.241484 40 H 11.149966 10.190619 12.375464 11.514688 12.545627 41 H 11.133067 9.363935 12.047897 10.426390 11.729323 42 H 9.279280 8.531058 10.408233 9.744856 10.622456 43 H 2.927581 4.311141 4.259459 5.312236 5.292631 44 H 9.750853 8.196732 10.477757 9.042704 10.155873 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323039 3.301018 0.000000 34 H 9.926031 2.578045 1.778475 0.000000 35 H 8.219021 3.061664 4.289490 4.727677 0.000000 36 H 9.955263 2.501204 4.743091 4.520062 1.775665 37 H 9.049670 2.483878 4.905979 4.855763 1.774301 38 H 8.613618 4.033235 2.566673 3.473943 3.486924 39 H 10.381233 4.310300 4.507692 4.621308 3.490970 40 H 13.895273 4.521077 6.125992 4.662534 6.452685 41 H 12.859437 5.808497 6.569964 6.159497 5.525951 42 H 11.905616 4.726900 3.641061 2.544244 6.711931 43 H 6.626657 5.172335 4.590755 5.263000 5.934246 44 H 11.147399 6.857702 4.779904 5.184215 7.047456 45 H 4.583086 6.842660 5.943480 7.047652 6.647602 46 H 4.597651 5.563022 4.412836 5.915770 3.817501 47 H 2.673696 8.957245 7.720610 9.090485 8.141759 48 H 2.673387 8.041584 6.636929 8.267048 6.066410 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983401 4.821881 0.000000 39 H 3.133828 4.672216 2.394668 0.000000 40 H 4.961210 6.180786 6.006825 4.954205 0.000000 41 H 4.505164 6.274354 4.731615 2.501102 4.303187 42 H 6.195808 7.016090 4.496715 5.224897 4.234253 43 H 6.849196 5.674905 6.556680 8.261235 9.376030 44 H 7.091667 8.242646 3.647985 4.460061 6.724189 45 H 7.970133 6.712345 7.409581 9.223231 11.207132 46 H 5.513682 4.974450 4.242839 5.854030 9.416250 47 H 9.700409 8.515549 8.757529 10.637821 13.290353 48 H 7.821883 7.237671 6.324715 7.910416 11.839934 41 42 43 44 45 41 H 0.000000 42 H 5.989805 0.000000 43 H 10.432959 7.587125 0.000000 44 H 5.409297 4.166864 9.274837 0.000000 45 H 11.589697 9.337796 2.281264 10.236718 0.000000 46 H 8.334648 7.935627 4.777571 7.400939 4.298872 47 H 13.105055 11.246524 4.716192 11.429259 2.459457 48 H 10.351875 10.136245 6.332076 8.995830 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1771973169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1229384502 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2509 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2770 1529. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001303 -0.000001698 -0.000001284 2 9 0.000000867 -0.000001212 0.000001068 3 9 -0.000000662 0.000000891 0.000002678 4 8 -0.000000502 0.000000768 0.000000663 5 7 0.000000274 -0.000000439 0.000002429 6 7 0.000000080 -0.000000180 -0.000001431 7 7 -0.000000176 0.000000213 0.000002687 8 7 0.000000268 -0.000000601 0.000004206 9 7 -0.000000820 0.000001217 -0.000003387 10 6 -0.000000128 0.000000097 0.000000484 11 6 0.000000171 -0.000000331 -0.000000648 12 6 0.000000492 -0.000000791 0.000001225 13 6 -0.000000255 0.000000212 0.000001236 14 6 -0.000000395 0.000000638 -0.000001237 15 6 0.000000475 -0.000000610 -0.000001244 16 6 0.000000265 -0.000000316 0.000001148 17 6 -0.000000757 0.000001111 0.000001549 18 6 0.000000616 -0.000000656 -0.000001822 19 6 0.000000090 -0.000000178 0.000001839 20 6 -0.000000947 0.000001359 0.000001983 21 6 0.000000523 -0.000000936 0.000003160 22 6 0.000001087 -0.000001592 -0.000001930 23 6 -0.000000577 0.000000631 0.000002293 24 6 0.000000214 -0.000000285 -0.000002201 25 6 -0.000000110 0.000000258 0.000003533 26 6 0.000000535 -0.000000762 -0.000002783 27 6 -0.000000365 0.000000536 -0.000001858 28 6 0.000000354 -0.000000332 -0.000003175 29 6 -0.000000639 0.000000980 -0.000002239 30 6 -0.000000300 0.000000485 -0.000002784 31 6 -0.000000582 0.000000895 -0.000003140 32 1 0.000000528 -0.000000731 -0.000000574 33 1 0.000000578 -0.000000821 0.000000874 34 1 0.000000974 -0.000001314 0.000001111 35 1 -0.000000748 0.000001058 -0.000001313 36 1 -0.000000572 0.000000840 -0.000000883 37 1 -0.000000212 0.000000350 -0.000002084 38 1 -0.000000605 0.000000803 0.000001279 39 1 -0.000001202 0.000001611 0.000001323 40 1 0.000000456 -0.000000681 0.000001985 41 1 -0.000001466 0.000002007 0.000002262 42 1 0.000001079 -0.000001517 0.000003040 43 1 0.000001513 -0.000002126 -0.000002207 44 1 -0.000000598 0.000000750 0.000004220 45 1 0.000001085 -0.000001418 -0.000003056 46 1 -0.000000657 0.000000929 -0.000001447 47 1 0.000000584 -0.000000739 -0.000003575 48 1 -0.000001135 0.000001629 -0.000001977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004220 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000030 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= 3.18D-11 DEPred=-3.23D-12 R=-9.86D+00 Trust test=-9.86D+00 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.53159552D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-9.218660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632888 2.627163 2 9 0 -3.562648 -1.018321 1.751362 3 9 0 -6.953606 -0.906267 -1.480913 4 8 0 -0.769907 0.275735 -1.203474 5 7 0 -2.138959 1.986192 0.764101 6 7 0 1.556370 -1.068362 0.257616 7 7 0 -1.855399 2.696730 -0.349223 8 7 0 -3.726589 3.486139 0.631571 9 7 0 8.613738 0.927708 -1.745981 10 6 0 -1.497856 -0.216098 -0.101692 11 6 0 -0.873055 -1.582467 0.305144 12 6 0 -1.381980 0.793748 1.068196 13 6 0 -2.971751 -0.418643 -0.466331 14 6 0 -0.802263 -2.536169 -0.888783 15 6 0 0.489352 -1.405860 0.914313 16 6 0 -3.934342 -0.803539 0.467691 17 6 0 -3.417774 -0.208097 -1.772176 18 6 0 2.655962 -0.964138 1.077936 19 6 0 -5.274485 -0.974065 0.158745 20 6 0 -4.752323 -0.368033 -2.134232 21 6 0 -3.261113 2.458870 1.325355 22 6 0 2.411911 -1.233557 2.402325 23 6 0 -5.660332 -0.748625 -1.156089 24 6 0 3.943108 -0.572113 0.491567 25 6 0 -2.836289 3.584669 -0.383284 26 6 0 5.139616 -0.645003 1.221765 27 6 0 3.982992 -0.109337 -0.832969 28 6 0 6.342535 -0.258804 0.652488 29 6 0 5.180527 0.278021 -1.414097 30 6 0 6.367948 0.206245 -0.671342 31 6 0 7.605686 0.603701 -1.263630 32 1 0 -1.531014 -2.008840 1.069241 33 1 0 -0.331492 1.063793 1.198757 34 1 0 -1.765605 0.383488 2.000928 35 1 0 -0.133804 -2.135172 -1.652088 36 1 0 -1.794013 -2.674800 -1.327286 37 1 0 -0.424439 -3.511186 -0.570304 38 1 0 -0.985483 1.225377 -1.277932 39 1 0 -2.686367 0.083346 -2.517769 40 1 0 -5.988713 -1.269682 0.918505 41 1 0 -5.088759 -0.202637 -3.151988 42 1 0 -3.687227 2.035988 2.224054 43 1 0 3.095208 -1.209195 3.239885 44 1 0 -2.900750 4.328110 -1.165694 45 1 0 5.137240 -1.017362 2.241168 46 1 0 3.057549 -0.056040 -1.396283 47 1 0 7.264158 -0.319524 1.222264 48 1 0 5.204195 0.637781 -2.437802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545642 4.266736 6.301765 0.000000 5 N 4.998337 3.468237 6.048738 2.944710 0.000000 6 N 2.562172 5.332741 8.687257 3.058258 4.821025 7 N 5.869787 4.596603 6.344606 2.787338 1.350837 8 N 7.094562 4.644455 5.845465 4.734560 2.188144 9 N 9.345232 12.817286 15.677243 9.421899 11.092403 10 C 3.815778 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373409 2.395721 3.814247 12 C 3.593731 2.916440 6.358539 2.409036 1.444788 13 C 4.998378 2.372116 4.137913 2.423563 2.826789 14 C 3.952746 4.110225 6.391105 2.829643 4.997052 15 C 1.749184 4.155664 7.834815 2.983038 4.293786 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233248 3.618393 3.615851 2.751130 3.589286 18 C 2.536737 6.255201 9.944589 4.298685 5.638635 19 C 6.554719 2.338541 2.347876 4.869175 4.354434 20 C 7.394371 4.115342 2.358425 4.140095 4.557672 21 C 5.883989 3.516143 5.730078 4.167393 1.340768 22 C 1.712529 6.013770 10.143942 5.040209 5.810420 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623815 11.078841 5.079815 6.603843 25 C 7.016567 5.125604 6.190767 3.986438 2.087555 26 C 4.702765 8.726353 12.394303 6.453836 7.753083 27 C 4.966845 8.027558 10.984721 4.782844 6.664845 28 C 6.077140 9.994851 13.481765 7.370018 8.774293 29 C 6.285552 9.388489 12.191972 5.954160 7.825424 30 C 6.759512 10.294940 13.392419 7.158000 8.808869 31 C 8.184060 11.681301 14.638995 8.382227 10.048934 32 H 2.797434 2.360922 6.092902 3.311163 4.052529 33 H 3.241575 3.883418 7.410409 2.565922 2.075255 34 H 3.293314 2.292753 6.379815 3.357263 2.058590 35 H 4.400733 4.958608 6.931753 2.533446 5.181144 36 H 4.822409 3.917916 5.456438 3.125664 5.120325 37 H 3.893463 4.631724 7.088359 3.855000 5.911124 38 H 5.145151 4.566462 6.340631 0.976646 2.465612 39 H 6.426967 4.495221 4.501525 2.331782 3.832903 40 H 6.972903 2.577328 2.611570 5.841836 5.044319 41 H 8.347077 5.199730 2.601008 4.762146 5.369175 42 H 5.780773 3.093180 5.749163 4.832928 2.128632 43 H 2.449399 6.824894 11.106591 6.073513 6.613359 44 H 7.958256 6.126308 6.627496 4.578610 3.128740 45 H 4.435313 8.713665 12.651276 6.959313 8.009129 46 H 4.893348 7.393285 10.047551 3.846644 5.986791 47 H 6.780769 10.862228 14.484345 8.413367 9.692516 48 H 7.109454 9.856434 12.292755 6.111017 8.123565 6 7 8 9 10 6 N 0.000000 7 N 5.117063 0.000000 8 N 6.985197 2.255322 0.000000 9 N 7.602970 10.709025 12.825054 0.000000 10 C 3.191199 2.945111 4.383092 10.308071 0.000000 11 C 2.483680 4.439000 5.825803 10.025335 1.556552 12 C 3.571890 2.419616 3.596776 10.385178 1.549792 13 C 4.631426 3.311420 4.125833 11.733445 1.531780 14 C 3.005301 5.365021 6.865228 10.069474 2.546780 15 C 1.297568 4.891383 6.464190 8.861623 2.529189 16 C 5.501107 4.152256 4.297832 12.858922 2.570165 17 C 5.440792 3.592190 4.418229 12.085034 2.544930 18 C 1.375824 5.982567 7.793662 6.859205 4.382384 19 C 6.832221 5.042114 4.744783 14.146642 3.860734 20 C 6.783140 4.579431 4.853498 13.434332 3.840033 21 C 6.065440 2.199277 1.324117 12.360811 3.507278 22 C 2.314956 6.420912 7.943065 7.768023 4.753062 23 C 7.360814 5.196058 4.986815 14.384268 4.326840 24 C 2.448983 6.709318 8.678321 5.391741 5.484778 25 C 6.430932 1.323533 1.353615 11.832984 4.039372 26 C 3.734765 7.909830 9.799197 4.832231 6.781706 27 C 2.828003 6.495755 8.631916 4.832480 5.530448 28 C 4.870184 8.771815 10.743012 3.509818 7.876697 29 C 4.212112 7.515874 9.685736 3.509869 6.824028 30 C 5.063484 8.598239 10.693688 2.592090 7.897705 31 C 6.457879 9.732884 11.845703 1.163535 9.213937 32 H 3.327938 4.925409 5.933541 10.929995 2.141520 33 H 2.999309 2.717538 4.209055 9.418447 2.165571 34 H 4.022750 3.298842 3.917529 11.048360 2.202772 35 H 2.764369 5.292317 7.051407 9.268740 2.819079 36 H 4.039507 5.460193 6.747529 11.021554 2.763150 37 H 3.252145 6.374539 7.830151 10.137783 3.497059 38 H 3.752354 1.945285 4.033721 9.615234 1.929745 39 H 5.199039 3.496123 4.751779 11.357860 2.709179 40 H 7.576646 5.867183 5.274217 15.005319 4.724260 41 H 7.518817 5.168794 5.456913 13.820744 4.711589 42 H 6.403060 3.227062 2.154179 12.973173 3.908240 43 H 3.358837 7.255788 8.682533 7.738177 5.766161 44 H 7.142383 2.102567 2.149672 12.020105 4.873402 45 H 4.093863 8.330763 10.071732 5.636194 7.082056 46 H 2.452288 5.728101 7.917307 5.653432 4.738491 47 H 5.836965 9.733123 11.645966 3.491050 8.862079 48 H 4.845908 7.644560 9.863726 3.491083 7.148706 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905661 3.060891 0.000000 15 C 1.502808 2.892030 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827786 4.486795 17 C 3.560863 3.635363 1.395886 3.611260 4.890552 18 C 3.665174 4.404002 5.861183 4.277684 2.217225 19 C 4.445691 4.370796 2.449857 4.851624 5.829164 20 C 4.740688 4.792128 2.440265 4.674925 6.151899 21 C 4.803754 2.523866 3.402051 5.991557 5.401025 22 C 3.912916 4.503718 6.154436 4.781119 2.437232 23 C 5.074299 5.062673 2.795197 5.183397 6.522050 24 C 4.924530 5.527625 6.982578 5.318028 3.578027 25 C 5.570234 3.465695 4.006464 6.469732 6.135880 26 C 6.153962 6.680180 8.288255 6.583073 4.722117 27 C 5.200635 5.763065 6.971265 5.365752 4.115761 28 C 7.344214 7.806973 9.382602 7.655720 5.970264 29 C 6.562245 7.035215 8.236700 6.632450 5.501279 30 C 7.522309 7.964455 9.362824 7.679846 6.298498 31 C 8.895472 9.287178 10.656596 8.982922 7.708695 32 H 1.094783 2.806549 2.638642 2.154765 2.114112 33 H 2.845088 1.092472 3.455590 4.187980 2.617992 34 H 2.745416 1.088793 2.861043 4.219342 3.076902 35 H 2.163962 4.187656 3.522276 1.090995 2.739824 36 H 2.169373 4.235437 2.686736 1.093193 3.442199 37 H 2.165092 4.704682 4.007921 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786058 3.728872 39 H 3.745913 3.881396 2.131158 3.614596 4.907353 40 H 5.161782 5.049964 3.426966 5.636447 6.479497 41 H 5.623864 5.704642 3.426534 5.379732 7.006987 42 H 4.969406 2.862400 3.711508 6.238380 5.568263 43 H 4.949662 5.364069 7.153251 5.830698 3.498206 44 H 6.419488 4.448443 4.798522 7.183220 6.978369 45 H 6.339652 6.867039 8.569991 6.883390 4.849159 46 H 4.546920 5.148322 6.111362 4.615923 3.708976 47 H 8.285553 8.718878 10.374729 8.627699 6.868258 48 H 7.027533 7.462845 8.476368 6.967851 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620445 6.751667 0.000000 19 C 1.385825 2.786133 7.983546 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439787 4.090471 6.840319 4.147251 4.709971 22 C 6.648507 7.243153 1.373373 8.011347 8.523833 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880885 7.709710 1.467739 9.232354 9.085537 25 C 4.602852 4.080713 7.279534 5.198139 4.728726 26 C 9.106617 9.076536 2.508201 10.473385 10.449396 27 C 8.053434 7.460778 2.478558 9.350515 8.835493 28 C 10.292963 10.057098 3.777477 11.649487 11.440001 29 C 9.369724 8.619473 3.758539 10.646541 9.979853 30 C 10.414136 9.856159 4.267155 11.731514 11.230772 31 C 11.753724 11.065004 5.695684 13.054168 12.426688 32 H 2.755104 3.856967 4.315350 3.989153 4.830250 33 H 4.123338 4.468701 3.612753 5.446804 5.718626 34 H 2.909170 4.161243 4.713625 4.189132 5.156046 35 H 4.550911 3.809527 4.075187 5.572602 4.968496 36 H 3.362227 2.986495 5.339825 4.149033 3.837178 37 H 4.552824 4.616812 4.323542 5.521906 5.572779 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524323 3.870426 2.149189 40 H 2.154289 3.869942 8.651541 1.083857 3.414797 41 H 3.846535 2.167049 8.857361 3.404489 1.084607 42 H 3.347953 4.591119 7.109880 3.980616 5.090029 43 H 7.567311 8.279003 2.219688 8.921910 9.548425 44 H 5.483619 4.605682 7.994924 5.958340 5.140053 45 H 9.245785 9.484203 2.740927 10.618022 10.833707 46 H 7.274592 6.488007 2.666022 8.525472 7.850860 47 H 11.234325 11.094268 4.655302 12.600678 12.476547 48 H 9.697017 8.688896 4.628180 10.915257 10.011796 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711883 8.835076 0.000000 24 C 7.860207 2.536349 9.745357 0.000000 25 C 2.089820 7.649740 5.229712 8.000276 0.000000 26 C 8.956394 3.029933 11.059105 1.403614 9.169589 27 C 7.983176 3.768195 9.669891 1.403619 7.768557 28 C 10.003427 4.411563 12.148239 2.425141 10.004795 29 C 9.139036 4.951281 10.892419 2.426003 8.733031 30 C 10.088604 5.212551 12.075855 2.799651 9.808909 31 C 11.323948 6.617404 13.335201 4.228207 10.894770 32 H 4.797840 4.233773 4.857108 5.688928 5.924602 33 H 3.247298 3.775269 6.101368 4.631254 3.889945 34 H 2.645780 4.497510 5.139780 5.981701 4.132600 35 H 6.304795 4.871534 5.719356 4.864116 6.452120 36 H 5.961833 5.803186 4.322948 6.375270 6.415483 37 H 6.876177 4.697765 5.948904 5.370399 7.496876 38 H 3.671117 5.579689 5.075997 5.536525 3.129238 39 H 4.554454 7.206525 3.375028 7.309971 4.103384 40 H 4.637610 8.530739 2.164087 9.965437 5.932719 41 H 5.520010 9.390061 2.146722 9.746108 5.204136 42 H 1.080769 6.922514 4.803392 8.247770 3.149717 43 H 7.584388 1.081201 9.807966 2.945854 8.443408 44 H 3.135163 8.478637 5.778289 8.578875 1.081215 45 H 9.135384 2.738637 11.322594 2.164555 9.573066 46 H 7.325133 4.028997 8.748647 2.148144 7.001304 47 H 10.886296 5.076644 13.148504 3.409853 10.947125 48 H 9.441353 5.892842 11.027369 3.411068 8.806507 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810332 6.134393 8.076453 7.512755 8.386288 33 H 5.731801 4.911101 6.825710 6.150349 7.008220 34 H 7.024739 6.428080 8.244560 7.740947 8.563125 35 H 6.187778 4.660791 7.125644 5.841425 6.979747 36 H 7.661132 6.340326 8.715501 7.574357 8.680338 37 H 6.510394 5.573780 7.606915 6.818044 7.743773 38 H 6.874856 5.163836 7.721992 6.239848 7.448458 39 H 8.704058 6.881572 9.575420 7.946321 9.241483 40 H 11.149973 10.190631 12.375472 11.514700 12.545638 41 H 11.133061 9.363932 12.047891 10.426386 11.729318 42 H 9.279303 8.531124 10.408268 9.744929 10.622515 43 H 2.927580 4.311146 4.259460 5.312242 5.292636 44 H 9.750862 8.196801 10.477781 9.042785 10.155930 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323090 3.301016 0.000000 34 H 9.926072 2.578044 1.778475 0.000000 35 H 8.219004 3.061664 4.289496 4.727679 0.000000 36 H 9.955247 2.501202 4.743094 4.520060 1.775665 37 H 9.049635 2.483880 4.905982 4.855764 1.774301 38 H 8.613644 4.033235 2.566671 3.473944 3.486924 39 H 10.381233 4.310304 4.507691 4.621310 3.490960 40 H 13.895285 4.521079 6.125993 4.662537 6.452672 41 H 12.859432 5.808502 6.569963 6.159499 5.525936 42 H 11.905682 4.726890 3.641065 2.544243 6.711920 43 H 6.626662 5.172336 4.590747 5.262999 5.934252 44 H 11.147467 6.857700 4.779904 5.184215 7.047452 45 H 4.583085 6.842665 5.943472 7.047650 6.647620 46 H 4.597652 5.563016 4.412920 5.915829 3.817455 47 H 2.673696 8.957247 7.720624 9.090499 8.141764 48 H 2.673388 8.041579 6.637008 8.267109 6.066370 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983408 4.821882 0.000000 39 H 3.133834 4.672216 2.394669 0.000000 40 H 4.961194 6.180780 6.006826 4.954205 0.000000 41 H 4.505161 6.274350 4.731615 2.501101 4.303187 42 H 6.195789 7.016079 4.496711 5.224884 4.234235 43 H 6.849199 5.674911 6.556664 8.261226 9.376037 44 H 7.091666 8.242644 3.647985 4.460054 6.724186 45 H 7.970146 6.712362 7.409567 9.223224 11.207137 46 H 5.513648 4.974386 4.242894 5.854036 9.416264 47 H 9.700412 8.515547 8.757527 10.637815 13.290360 48 H 7.821850 7.237610 6.324767 7.910421 11.839949 41 42 43 44 45 41 H 0.000000 42 H 5.989788 0.000000 43 H 10.432953 7.587131 0.000000 44 H 5.409289 4.166865 9.274826 0.000000 45 H 11.589692 9.337798 2.281257 10.236702 0.000000 46 H 8.334646 7.935706 4.777576 7.401032 4.298872 47 H 13.105049 11.246549 4.716191 11.429270 2.459456 48 H 10.351872 10.136334 6.332083 8.995939 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1768366056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1225776951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2509 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001208 -0.000001783 -0.000001565 2 9 0.000000824 -0.000001197 0.000001006 3 9 -0.000000648 0.000000883 0.000002710 4 8 -0.000000617 0.000000758 0.000000474 5 7 0.000000498 -0.000000628 0.000002108 6 7 0.000000124 -0.000000168 -0.000001378 7 7 -0.000000240 0.000000197 0.000002635 8 7 0.000000222 -0.000000302 0.000003902 9 7 -0.000000741 0.000001256 -0.000003436 10 6 0.000000104 -0.000000028 0.000000710 11 6 0.000000209 -0.000000098 -0.000000548 12 6 0.000000516 -0.000000703 0.000001188 13 6 -0.000000095 0.000000334 0.000001027 14 6 -0.000000355 0.000000483 -0.000001297 15 6 0.000000416 -0.000000600 -0.000000999 16 6 0.000000172 -0.000000434 0.000001600 17 6 -0.000000936 0.000001119 0.000001359 18 6 0.000000459 -0.000000738 -0.000001860 19 6 0.000000052 -0.000000170 0.000001830 20 6 -0.000001037 0.000001302 0.000002073 21 6 0.000000639 -0.000000877 0.000003248 22 6 0.000001209 -0.000001547 -0.000001860 23 6 -0.000000464 0.000000750 0.000002046 24 6 0.000000275 -0.000000309 -0.000002193 25 6 -0.000000214 0.000000069 0.000003927 26 6 0.000000722 -0.000000758 -0.000002806 27 6 -0.000000354 0.000000652 -0.000002033 28 6 0.000000302 -0.000000351 -0.000003237 29 6 -0.000000488 0.000000961 -0.000002084 30 6 -0.000000176 0.000000555 -0.000002921 31 6 -0.000000988 0.000000783 -0.000002937 32 1 0.000000525 -0.000000736 -0.000000574 33 1 0.000000527 -0.000000787 0.000000889 34 1 0.000000900 -0.000001382 0.000001096 35 1 -0.000000739 0.000001076 -0.000001308 36 1 -0.000000597 0.000000835 -0.000000901 37 1 -0.000000228 0.000000362 -0.000002079 38 1 -0.000000603 0.000000839 0.000001313 39 1 -0.000001126 0.000001608 0.000001362 40 1 0.000000457 -0.000000681 0.000002013 41 1 -0.000001452 0.000001995 0.000002296 42 1 0.000000968 -0.000001518 0.000003173 43 1 0.000001579 -0.000002095 -0.000002212 44 1 -0.000000576 0.000000689 0.000004240 45 1 0.000001044 -0.000001467 -0.000003016 46 1 -0.000000650 0.000000952 -0.000001430 47 1 0.000000545 -0.000000761 -0.000003583 48 1 -0.000001174 0.000001660 -0.000001970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004240 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000055 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= 2.86D-11 DEPred=-9.22D-12 R=-3.11D+00 Trust test=-3.11D+00 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-5.22338855D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 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0.00784 D104 -3.12118 0.00000 0.00000 0.00001 0.00001 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000369 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-3.198839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632956 2.627155 2 9 0 -3.562637 -1.018285 1.751381 3 9 0 -6.953628 -0.906240 -1.480859 4 8 0 -0.769911 0.275682 -1.203510 5 7 0 -2.138915 1.986191 0.764053 6 7 0 1.556358 -1.068375 0.257617 7 7 0 -1.855362 2.696702 -0.349290 8 7 0 -3.726510 3.486176 0.631531 9 7 0 8.613702 0.927829 -1.745933 10 6 0 -1.497852 -0.216123 -0.101711 11 6 0 -0.873065 -1.582492 0.305144 12 6 0 -1.381951 0.793741 1.068159 13 6 0 -2.971754 -0.418655 -0.466329 14 6 0 -0.802281 -2.536211 -0.888770 15 6 0 0.489344 -1.405891 0.914312 16 6 0 -3.934341 -0.803520 0.467710 17 6 0 -3.417789 -0.208127 -1.772173 18 6 0 2.655952 -0.964165 1.077936 19 6 0 -5.274490 -0.974031 0.158782 20 6 0 -4.752343 -0.368050 -2.134213 21 6 0 -3.261044 2.458908 1.325324 22 6 0 2.411908 -1.233614 2.402320 23 6 0 -5.660348 -0.748611 -1.156052 24 6 0 3.943093 -0.572115 0.491574 25 6 0 -2.836231 3.584664 -0.383345 26 6 0 5.139611 -0.645068 1.221749 27 6 0 3.982962 -0.109246 -0.832930 28 6 0 6.342526 -0.258839 0.652482 29 6 0 5.180492 0.278143 -1.414047 30 6 0 6.367922 0.206305 -0.671314 31 6 0 7.605654 0.603794 -1.263590 32 1 0 -1.531028 -2.008849 1.069247 33 1 0 -0.331458 1.063773 1.198707 34 1 0 -1.765574 0.383501 2.000900 35 1 0 -0.133813 -2.135234 -1.652077 36 1 0 -1.794031 -2.674834 -1.327276 37 1 0 -0.424474 -3.511230 -0.570275 38 1 0 -0.985476 1.225326 -1.277980 39 1 0 -2.686385 0.083291 -2.517779 40 1 0 -5.988714 -1.269624 0.918555 41 1 0 -5.088788 -0.202669 -3.151968 42 1 0 -3.687149 2.036054 2.224040 43 1 0 3.095208 -1.209262 3.239878 44 1 0 -2.900691 4.328092 -1.165769 45 1 0 5.137246 -1.017504 2.241124 46 1 0 3.057511 -0.055901 -1.396227 47 1 0 7.264156 -0.319608 1.222240 48 1 0 5.204148 0.637976 -2.437727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454871 0.000000 3 F 8.771106 4.686017 0.000000 4 O 4.545673 4.266737 6.301762 0.000000 5 N 4.998374 3.468238 6.048739 2.944710 0.000000 6 N 2.562171 5.332724 8.687257 3.058253 4.820985 7 N 5.869829 4.596600 6.344601 2.787335 1.350837 8 N 7.094596 4.644468 5.845494 4.734567 2.188144 9 N 9.345229 12.817246 15.677239 9.421874 11.092292 10 C 3.815798 2.888035 5.669550 1.409160 2.451672 11 C 2.840280 3.105435 6.373411 2.395722 3.814246 12 C 3.593766 2.916440 6.358539 2.409038 1.444788 13 C 4.998387 2.372117 4.137913 2.423562 2.826791 14 C 3.952728 4.110238 6.391122 2.829638 4.997053 15 C 1.749183 4.155655 7.834814 2.983049 4.293780 16 C 5.235003 1.353550 3.594936 3.737816 3.330745 17 C 6.233258 3.618394 3.615851 2.751128 3.589289 18 C 2.536736 6.255182 9.944587 4.298692 5.638606 19 C 6.554716 2.338541 2.347876 4.869174 4.354435 20 C 7.394376 4.115343 2.358425 4.140092 4.557675 21 C 5.884019 3.516156 5.730102 4.167400 1.340768 22 C 1.712529 6.013757 10.143940 5.040234 5.810426 23 C 7.505943 3.595314 1.342728 4.996779 4.854527 24 C 3.975736 7.623789 11.078838 5.079811 6.603787 25 C 7.016606 5.125608 6.190777 3.986441 2.087555 26 C 4.702764 8.726335 12.394302 6.453845 7.753061 27 C 4.966842 8.027520 10.984717 4.782813 6.664727 28 C 6.077138 9.994827 13.481764 7.370019 8.774249 29 C 6.285549 9.388448 12.191968 5.954127 7.825296 30 C 6.759509 10.294905 13.392416 7.157982 8.808777 31 C 8.184056 11.681263 14.638992 8.382205 10.048830 32 H 2.797429 2.360923 6.092895 3.311163 4.052532 33 H 3.241620 3.883417 7.410409 2.565927 2.075255 34 H 3.293342 2.292749 6.379810 3.357263 2.058590 35 H 4.400715 4.958622 6.931783 2.533446 5.181145 36 H 4.822395 3.917940 5.456459 3.125649 5.120327 37 H 3.893431 4.631731 7.088370 3.854999 5.911124 38 H 5.145188 4.566462 6.340629 0.976647 2.465611 39 H 6.426981 4.495221 4.501526 2.331778 3.832906 40 H 6.972895 2.577328 2.611570 5.841835 5.044319 41 H 8.347083 5.199731 2.601008 4.762143 5.369179 42 H 5.780798 3.093202 5.749196 4.832938 2.128633 43 H 2.449401 6.824880 11.106587 6.073541 6.613371 44 H 7.958296 6.126310 6.627504 4.578611 3.128740 45 H 4.435313 8.713656 12.651275 6.959334 8.009147 46 H 4.893345 7.393239 10.047544 3.846589 5.986635 47 H 6.780769 10.862209 14.484346 8.413375 9.692492 48 H 7.109451 9.856386 12.292750 6.110968 8.123402 6 7 8 9 10 6 N 0.000000 7 N 5.117028 0.000000 8 N 6.985159 2.255322 0.000000 9 N 7.602970 10.708913 12.824910 0.000000 10 C 3.191183 2.945108 4.383102 10.308037 0.000000 11 C 2.483681 4.438996 5.825810 10.025337 1.556551 12 C 3.571850 2.419616 3.596777 10.385094 1.549792 13 C 4.631418 3.311417 4.125853 11.733422 1.531781 14 C 3.005316 5.365016 6.865244 10.069511 2.546780 15 C 1.297569 4.891380 6.464187 8.861623 2.529189 16 C 5.501096 4.152252 4.297851 12.858895 2.570166 17 C 5.440791 3.592187 4.418255 12.085027 2.544930 18 C 1.375823 5.982547 7.793628 6.859203 4.382376 19 C 6.832214 5.042109 4.744806 14.146621 3.860735 20 C 6.783142 4.579428 4.853528 13.434330 3.840034 21 C 6.065400 2.199277 1.324118 12.360680 3.507287 22 C 2.314956 6.420929 7.943065 7.768018 4.753071 23 C 7.360812 5.196053 4.986843 14.384259 4.326841 24 C 2.448983 6.709269 8.678256 5.391740 5.484761 25 C 6.430897 1.323533 1.353614 11.832851 4.039376 26 C 3.734762 7.909819 9.799166 4.832230 6.781700 27 C 2.828008 6.495635 8.631782 4.832479 5.530409 28 C 4.870182 8.771780 10.742954 3.509818 7.876684 29 C 4.212116 7.515741 9.685585 3.509868 6.823987 30 C 5.063485 8.598149 10.693574 2.592090 7.897677 31 C 6.457880 9.732781 11.845571 1.163535 9.213906 32 H 3.327940 4.925408 5.933551 10.929999 2.141519 33 H 2.999259 2.717542 4.209051 9.418348 2.165571 34 H 4.022712 3.298841 3.917529 11.048277 2.202770 35 H 2.764380 5.292314 7.051425 9.268775 2.819082 36 H 4.039517 5.460184 6.747551 11.021586 2.763148 37 H 3.252174 6.374535 7.830165 10.137852 3.497059 38 H 3.752338 1.945280 4.033726 9.615181 1.929745 39 H 5.199040 3.496120 4.751803 11.357859 2.709178 40 H 7.576638 5.867178 5.274238 15.005294 4.724261 41 H 7.518822 5.168792 5.456945 13.820752 4.711589 42 H 6.403020 3.227062 2.154179 12.973041 3.908253 43 H 3.358837 7.255813 8.682537 7.738168 5.766172 44 H 7.142350 2.102566 2.149672 12.019968 4.873404 45 H 4.093855 8.330794 10.071747 5.636195 7.082062 46 H 2.452299 5.727934 7.917137 5.653430 4.738437 47 H 5.836961 9.733111 11.645930 3.491049 8.862074 48 H 4.845915 7.644384 9.863531 3.491082 7.148655 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905659 3.060900 0.000000 15 C 1.502808 2.892022 3.854867 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827800 4.486791 17 C 3.560863 3.635363 1.395886 3.611268 4.890555 18 C 3.665173 4.403974 5.861178 4.277691 2.217225 19 C 4.445693 4.370795 2.449857 4.851641 5.829160 20 C 4.740688 4.792128 2.440265 4.674937 6.151902 21 C 4.803761 2.523867 3.402070 5.991572 5.401019 22 C 3.912916 4.503723 6.154439 4.781113 2.437232 23 C 5.074301 5.062672 2.795197 5.183412 6.522050 24 C 4.924530 5.527577 6.982567 5.318045 3.578027 25 C 5.570236 3.465695 4.006472 6.469739 6.135878 26 C 6.153958 6.680160 8.288252 6.583069 4.722114 27 C 5.200641 5.762970 6.971241 5.365802 4.115764 28 C 7.344212 7.806936 9.382595 7.655727 5.970262 29 C 6.562250 7.035115 8.236675 6.632502 5.501282 30 C 7.522311 7.964382 9.362807 7.679876 6.298498 31 C 8.895474 9.287098 10.656575 8.982956 7.708695 32 H 1.094783 2.806552 2.638636 2.154765 2.114111 33 H 2.845085 1.092472 3.455591 4.187973 2.617983 34 H 2.745412 1.088793 2.861039 4.219342 3.076890 35 H 2.163962 4.187652 3.522293 1.090995 2.739821 36 H 2.169374 4.235438 2.686745 1.093193 3.442199 37 H 2.165093 4.704680 4.007925 1.093087 2.733407 38 H 3.225331 2.418228 2.703101 3.786055 3.728879 39 H 3.745911 3.881396 2.131157 3.614597 4.907358 40 H 5.161785 5.049963 3.426966 5.636466 6.479492 41 H 5.623864 5.704643 3.426534 5.379742 7.006991 42 H 4.969417 2.862401 3.711533 6.238402 5.568255 43 H 4.949662 5.364078 7.153255 5.830690 3.498206 44 H 6.419489 4.448442 4.798528 7.183224 6.978369 45 H 6.339642 6.867050 8.569994 6.883363 4.849151 46 H 4.546930 5.148196 6.111329 4.616000 3.708983 47 H 8.285549 8.718857 10.374726 8.627694 6.868255 48 H 7.027541 7.462721 8.476335 6.967921 6.135385 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620434 6.751670 0.000000 19 C 1.385825 2.786133 7.983536 0.000000 20 C 2.762022 1.392007 8.096671 2.428512 0.000000 21 C 3.439807 4.090494 6.840282 4.147272 4.709996 22 C 6.648501 7.243161 1.373373 8.011340 8.523839 23 C 2.370384 2.387634 8.613826 1.388700 1.387839 24 C 7.880869 7.709710 1.467739 9.232342 9.085539 25 C 4.602858 4.080726 7.279509 5.198146 4.728740 26 C 9.106607 9.076541 2.508200 10.473377 10.449401 27 C 8.053407 7.460769 2.478558 9.350495 8.835489 28 C 10.292949 10.057100 3.777476 11.649476 11.440005 29 C 9.369695 8.619463 3.758539 10.646520 9.979850 30 C 10.414113 9.856155 4.267154 11.731497 11.230773 31 C 11.753698 11.064998 5.695682 13.054149 12.426688 32 H 2.755100 3.856959 4.315349 3.989148 4.830242 33 H 4.123337 4.468703 3.612718 5.446803 5.718628 34 H 2.909165 4.161240 4.713593 4.189127 5.156043 35 H 4.550931 3.809549 4.075188 5.572626 4.968522 36 H 3.362249 2.986497 5.339830 4.149059 3.837187 37 H 4.552832 4.616816 4.323559 5.521917 5.572785 38 H 3.982394 2.866211 4.858416 5.029623 4.178669 39 H 3.355141 1.084345 6.524331 3.870426 2.149190 40 H 2.154289 3.869942 8.651529 1.083857 3.414797 41 H 3.846536 2.167049 8.857367 3.404489 1.084607 42 H 3.347982 4.591147 7.109839 3.980648 5.090061 43 H 7.567305 8.279013 2.219687 8.921902 9.548432 44 H 5.483624 4.605692 7.994903 5.958344 5.140063 45 H 9.245781 9.484211 2.740925 10.618017 10.833713 46 H 7.274558 6.487991 2.666023 8.525448 7.850853 47 H 11.234315 11.094273 4.655301 12.600670 12.476554 48 H 9.696982 8.688881 4.628180 10.915232 10.011790 21 22 23 24 25 21 C 0.000000 22 C 6.853978 0.000000 23 C 4.711907 8.835075 0.000000 24 C 7.860142 2.536348 9.745353 0.000000 25 C 2.089819 7.649751 5.229722 8.000220 0.000000 26 C 8.956361 3.029934 11.059104 1.403614 9.169570 27 C 7.983050 3.768191 9.669882 1.403619 7.768429 28 C 10.003370 4.411562 12.148236 2.425141 10.004750 29 C 9.138895 4.951276 10.892410 2.426002 8.732884 30 C 10.088497 5.212547 12.075848 2.799650 9.808805 31 C 11.323826 6.617399 13.335193 4.228205 10.894649 32 H 4.797851 4.233771 4.857101 5.688930 5.924606 33 H 3.247292 3.775278 6.101368 4.631193 3.889945 34 H 2.645779 4.497505 5.139775 5.981651 4.132599 35 H 6.304810 4.871524 5.719384 4.864128 6.452129 36 H 5.961855 5.803182 4.322969 6.375283 6.415489 37 H 6.876189 4.697757 5.948914 5.370434 7.496882 38 H 3.671121 5.579714 5.075995 5.536507 3.129240 39 H 4.554473 7.206539 3.375028 7.309975 4.103397 40 H 4.637629 8.530727 2.164087 9.965422 5.932724 41 H 5.520035 9.390069 2.146721 9.746116 5.204151 42 H 1.080769 6.922501 4.803425 8.247702 3.149716 43 H 7.584387 1.081201 9.807964 2.945851 8.443426 44 H 3.135163 8.478652 5.778297 8.578822 1.081215 45 H 9.135392 2.738641 11.322594 2.164555 9.573093 46 H 7.324974 4.028992 8.748634 2.148145 7.001131 47 H 10.886258 5.076644 13.148503 3.409852 10.947103 48 H 9.441177 5.892836 11.027356 3.411068 8.806313 26 27 28 29 30 26 C 0.000000 27 C 2.417985 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717229 2.451727 2.451550 1.428555 32 H 6.810329 6.134399 8.076452 7.512761 8.386291 33 H 5.731777 4.910982 6.825666 6.150227 7.008133 34 H 7.024715 6.427990 8.244520 7.740853 8.563054 35 H 6.187768 4.660844 7.125645 5.841479 6.979775 36 H 7.661127 6.340368 8.715505 7.574402 8.680364 37 H 6.510397 5.573865 7.606935 6.818133 7.743831 38 H 6.874861 5.163770 7.721984 6.239777 7.448416 39 H 8.704067 6.881567 9.575428 7.946316 9.241485 40 H 11.149960 10.190608 12.375457 11.514676 12.545617 41 H 11.133071 9.363937 12.047901 10.426392 11.729327 42 H 9.279262 8.531002 10.408204 9.744793 10.622407 43 H 2.927583 4.311137 4.259459 5.312231 5.292628 44 H 9.750847 8.196672 10.477739 9.042635 10.155826 45 H 1.085283 3.406921 2.133555 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785040 0.000000 33 H 8.322994 3.301020 0.000000 34 H 9.925994 2.578047 1.778475 0.000000 35 H 8.219036 3.061664 4.289485 4.727675 0.000000 36 H 9.955277 2.501205 4.743089 4.520064 1.775665 37 H 9.049700 2.483877 4.905976 4.855762 1.774301 38 H 8.613595 4.033235 2.566675 3.473943 3.486925 39 H 10.381232 4.310296 4.507693 4.621307 3.490977 40 H 13.895262 4.521075 6.125992 4.662532 6.452697 41 H 12.859441 5.808493 6.569965 6.159496 5.525962 42 H 11.905560 4.726907 3.641058 2.544244 6.711939 43 H 6.626652 5.172335 4.590763 5.263000 5.934241 44 H 11.147343 6.857703 4.779904 5.184215 7.047460 45 H 4.583086 6.842656 5.943489 7.047655 6.647585 46 H 4.597651 5.563026 4.412762 5.915717 3.817543 47 H 2.673696 8.957244 7.720599 9.090473 8.141753 48 H 2.673387 8.041589 6.636859 8.266995 6.066446 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983395 4.821881 0.000000 39 H 3.133823 4.672215 2.394668 0.000000 40 H 4.961223 6.180792 6.006824 4.954205 0.000000 41 H 4.505166 6.274356 4.731615 2.501102 4.303187 42 H 6.195822 7.016097 4.496717 5.224907 4.234265 43 H 6.849194 5.674900 6.556694 8.261242 9.376024 44 H 7.091667 8.242647 3.647985 4.460066 6.724189 45 H 7.970120 6.712329 7.409595 9.223237 11.207128 46 H 5.513712 4.974507 4.242790 5.854024 9.416238 47 H 9.700406 8.515550 8.757531 10.637826 13.290347 48 H 7.821913 7.237726 6.324669 7.910411 11.839921 41 42 43 44 45 41 H 0.000000 42 H 5.989819 0.000000 43 H 10.432963 7.587119 0.000000 44 H 5.409302 4.166864 9.274849 0.000000 45 H 11.589701 9.337797 2.281271 10.236735 0.000000 46 H 8.334648 7.935557 4.777566 7.400857 4.298872 47 H 13.105060 11.246504 4.716193 11.429253 2.459458 48 H 10.351877 10.136166 6.332070 8.995735 4.963541 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865689 0.0628047 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1776347798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1233759377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3020 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001359 -0.000001630 -0.000001091 2 9 0.000000885 -0.000001216 0.000001075 3 9 -0.000000705 0.000000895 0.000002645 4 8 -0.000000411 0.000000793 0.000000772 5 7 0.000000168 -0.000000344 0.000002662 6 7 0.000000081 -0.000000166 -0.000001443 7 7 -0.000000187 0.000000218 0.000002750 8 7 0.000000317 -0.000000745 0.000004353 9 7 -0.000000843 0.000001210 -0.000003368 10 6 -0.000000309 0.000000181 0.000000353 11 6 0.000000143 -0.000000485 -0.000000721 12 6 0.000000474 -0.000000835 0.000001243 13 6 -0.000000379 0.000000117 0.000001387 14 6 -0.000000428 0.000000738 -0.000001184 15 6 0.000000529 -0.000000641 -0.000001409 16 6 0.000000375 -0.000000236 0.000000879 17 6 -0.000000635 0.000001107 0.000001681 18 6 0.000000730 -0.000000605 -0.000001768 19 6 0.000000116 -0.000000185 0.000001867 20 6 -0.000000883 0.000001402 0.000001901 21 6 0.000000483 -0.000000989 0.000003062 22 6 0.000001012 -0.000001619 -0.000002032 23 6 -0.000000636 0.000000554 0.000002447 24 6 0.000000126 -0.000000278 -0.000002211 25 6 -0.000000066 0.000000400 0.000003272 26 6 0.000000426 -0.000000774 -0.000002757 27 6 -0.000000389 0.000000461 -0.000001744 28 6 0.000000382 -0.000000330 -0.000003134 29 6 -0.000000762 0.000000989 -0.000002335 30 6 -0.000000337 0.000000452 -0.000002699 31 6 -0.000000337 0.000000947 -0.000003265 32 1 0.000000526 -0.000000725 -0.000000574 33 1 0.000000613 -0.000000848 0.000000863 34 1 0.000001022 -0.000001277 0.000001127 35 1 -0.000000746 0.000001053 -0.000001324 36 1 -0.000000562 0.000000842 -0.000000873 37 1 -0.000000200 0.000000338 -0.000002087 38 1 -0.000000606 0.000000769 0.000001256 39 1 -0.000001253 0.000001611 0.000001293 40 1 0.000000452 -0.000000682 0.000001974 41 1 -0.000001475 0.000002013 0.000002248 42 1 0.000001137 -0.000001531 0.000002983 43 1 0.000001466 -0.000002147 -0.000002215 44 1 -0.000000614 0.000000781 0.000004225 45 1 0.000001109 -0.000001388 -0.000003088 46 1 -0.000000655 0.000000916 -0.000001450 47 1 0.000000604 -0.000000726 -0.000003564 48 1 -0.000001119 0.000001614 -0.000001981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004353 RMS 0.000001465 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 0.000000077 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= 0.00D+00 DEPred=-3.20D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.04622458D-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: 0.41682 0.58318 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 -0.00000 0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 -0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04982 0.00000 -0.00000 0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65020 0.00000 0.00000 -0.00000 0.00000 2.65020 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 -0.00000 0.00000 2.69958 A1 1.56207 -0.00000 -0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 -0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 -0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 -0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 -0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 -0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94106 0.00000 -0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 -0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 -0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 -0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 0.00000 -0.00000 0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 -0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 -0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 -0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 -0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 -0.00000 0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 -0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 0.00000 -0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 -0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 -0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 -0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 -0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 0.00000 -0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 0.00000 -0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 -0.00000 0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 -0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 -0.00000 -0.00000 -0.00000 -0.00000 2.10887 A59 2.25274 0.00000 0.00000 -0.00000 0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 -0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 -0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08286 -0.00000 -0.00000 0.00000 -0.00000 2.08286 A65 2.07581 -0.00000 -0.00000 -0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 -0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 -0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 0.00000 2.09971 A71 2.07533 -0.00000 -0.00000 0.00000 -0.00000 2.07533 A72 2.10859 0.00000 0.00000 -0.00000 0.00000 2.10859 A73 2.07375 -0.00000 -0.00000 -0.00000 -0.00000 2.07375 A74 2.10084 -0.00000 -0.00000 0.00000 -0.00000 2.10084 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 -0.00000 -0.00000 -0.00000 2.10125 A77 2.09259 -0.00000 -0.00000 0.00000 0.00000 2.09259 A78 2.08873 -0.00000 -0.00000 0.00000 -0.00000 2.08873 A79 2.10232 0.00000 0.00000 -0.00000 0.00000 2.10232 A80 2.09214 -0.00000 -0.00000 0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 -0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 -0.00000 0.00000 2.09323 A83 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 -0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 0.00000 0.00000 -0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12621 0.00000 0.00000 -0.00000 0.00000 3.12622 D5 -2.85312 -0.00000 -0.00000 -0.00000 -0.00000 -2.85312 D6 -0.76855 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3.13663 D78 -0.00259 0.00000 -0.00000 -0.00000 -0.00000 -0.00260 D79 0.00293 -0.00000 -0.00000 0.00000 -0.00000 0.00293 D80 -3.13630 -0.00000 -0.00000 0.00000 -0.00000 -3.13630 D81 0.00083 -0.00000 -0.00000 -0.00000 -0.00000 0.00083 D82 -3.14085 -0.00000 -0.00000 0.00000 -0.00000 -3.14085 D83 3.13572 -0.00000 -0.00000 -0.00000 -0.00000 3.13572 D84 -0.00595 -0.00000 -0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 -0.00000 0.00000 0.00295 D86 -3.12642 -0.00000 -0.00000 0.00000 -0.00000 -3.12643 D87 3.13051 0.00000 0.00000 -0.00000 0.00000 3.13051 D88 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D89 -2.96775 -0.00000 -0.00003 0.00000 -0.00003 -2.96778 D90 0.17588 -0.00000 -0.00003 0.00000 -0.00003 0.17585 D91 0.18840 -0.00000 -0.00003 0.00000 -0.00003 0.18837 D92 -2.95115 -0.00000 -0.00003 0.00000 -0.00003 -2.95118 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 -0.00000 0.00000 -0.00000 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0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 -0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.150260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632915 2.627160 2 9 0 -3.562643 -1.018305 1.751370 3 9 0 -6.953615 -0.906257 -1.480891 4 8 0 -0.769908 0.275713 -1.203488 5 7 0 -2.138941 1.986192 0.764081 6 7 0 1.556365 -1.068367 0.257616 7 7 0 -1.855384 2.696719 -0.349250 8 7 0 -3.726558 3.486153 0.631554 9 7 0 8.613724 0.927757 -1.745961 10 6 0 -1.497854 -0.216108 -0.101700 11 6 0 -0.873059 -1.582476 0.305144 12 6 0 -1.381968 0.793746 1.068181 13 6 0 -2.971752 -0.418648 -0.466330 14 6 0 -0.802270 -2.536186 -0.888777 15 6 0 0.489349 -1.405872 0.914313 16 6 0 -3.934342 -0.803531 0.467699 17 6 0 -3.417780 -0.208110 -1.772175 18 6 0 2.655958 -0.964149 1.077936 19 6 0 -5.274487 -0.974051 0.158760 20 6 0 -4.752331 -0.368041 -2.134224 21 6 0 -3.261085 2.458885 1.325342 22 6 0 2.411910 -1.233580 2.402323 23 6 0 -5.660338 -0.748620 -1.156074 24 6 0 3.943102 -0.572114 0.491570 25 6 0 -2.836266 3.584667 -0.383309 26 6 0 5.139615 -0.645032 1.221758 27 6 0 3.982980 -0.109298 -0.832952 28 6 0 6.342532 -0.258820 0.652485 29 6 0 5.180512 0.278073 -1.414076 30 6 0 6.367937 0.206269 -0.671331 31 6 0 7.605673 0.603738 -1.263614 32 1 0 -1.531020 -2.008843 1.069244 33 1 0 -0.331478 1.063786 1.198737 34 1 0 -1.765592 0.383494 2.000917 35 1 0 -0.133808 -2.135197 -1.652083 36 1 0 -1.794020 -2.674813 -1.327282 37 1 0 -0.424453 -3.511204 -0.570292 38 1 0 -0.985480 1.225357 -1.277951 39 1 0 -2.686374 0.083323 -2.517773 40 1 0 -5.988713 -1.269658 0.918526 41 1 0 -5.088770 -0.202651 -3.151980 42 1 0 -3.687197 2.036015 2.224047 43 1 0 3.095208 -1.209222 3.239882 44 1 0 -2.900727 4.328102 -1.165725 45 1 0 5.137243 -1.017424 2.241149 46 1 0 3.057533 -0.055980 -1.396259 47 1 0 7.264158 -0.319562 1.222253 48 1 0 5.204175 0.637864 -2.437770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545655 4.266736 6.301764 0.000000 5 N 4.998352 3.468237 6.048739 2.944710 0.000000 6 N 2.562172 5.332734 8.687257 3.058255 4.821009 7 N 5.869804 4.596601 6.344604 2.787337 1.350837 8 N 7.094576 4.644459 5.845476 4.734563 2.188144 9 N 9.345231 12.817270 15.677241 9.421889 11.092358 10 C 3.815787 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395721 3.814246 12 C 3.593745 2.916439 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952739 4.110231 6.391111 2.829641 4.997052 15 C 1.749184 4.155660 7.834815 2.983042 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233252 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255193 9.944588 4.298688 5.638623 19 C 6.554718 2.338541 2.347876 4.869175 4.354434 20 C 7.394373 4.115342 2.358425 4.140094 4.557674 21 C 5.884001 3.516147 5.730087 4.167395 1.340768 22 C 1.712529 6.013765 10.143941 5.040219 5.810423 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623805 11.078840 5.079813 6.603820 25 C 7.016583 5.125605 6.190770 3.986439 2.087555 26 C 4.702765 8.726346 12.394303 6.453840 7.753076 27 C 4.966844 8.027542 10.984719 4.782831 6.664796 28 C 6.077139 9.994842 13.481765 7.370018 8.774276 29 C 6.285550 9.388472 12.191970 5.954146 7.825372 30 C 6.759511 10.294926 13.392418 7.157992 8.808832 31 C 8.184058 11.681286 14.638994 8.382218 10.048892 32 H 2.797432 2.360923 6.092899 3.311163 4.052530 33 H 3.241594 3.883418 7.410409 2.565924 2.075255 34 H 3.293325 2.292751 6.379814 3.357263 2.058590 35 H 4.400726 4.958614 6.931765 2.533446 5.181144 36 H 4.822403 3.917926 5.456446 3.125658 5.120326 37 H 3.893450 4.631727 7.088363 3.854999 5.911124 38 H 5.145166 4.566462 6.340630 0.976646 2.465612 39 H 6.426973 4.495221 4.501525 2.331780 3.832905 40 H 6.972900 2.577328 2.611570 5.841835 5.044319 41 H 8.347079 5.199730 2.601008 4.762145 5.369177 42 H 5.780783 3.093187 5.749175 4.832932 2.128633 43 H 2.449400 6.824889 11.106590 6.073525 6.613364 44 H 7.958272 6.126308 6.627499 4.578610 3.128740 45 H 4.435313 8.713662 12.651276 6.959322 8.009138 46 H 4.893347 7.393266 10.047548 3.846621 5.986726 47 H 6.780769 10.862221 14.484346 8.413370 9.692508 48 H 7.109452 9.856414 12.292753 6.110997 8.123497 6 7 8 9 10 6 N 0.000000 7 N 5.117049 0.000000 8 N 6.985182 2.255322 0.000000 9 N 7.602970 10.708980 12.824996 0.000000 10 C 3.191192 2.945110 4.383095 10.308057 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556551 12 C 3.571874 2.419616 3.596777 10.385144 1.549792 13 C 4.631422 3.311419 4.125840 11.733436 1.531781 14 C 3.005307 5.365019 6.865234 10.069489 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501102 4.152255 4.297838 12.858911 2.570165 17 C 5.440792 3.592189 4.418239 12.085031 2.544930 18 C 1.375824 5.982559 7.793648 6.859204 4.382381 19 C 6.832218 5.042112 4.744791 14.146634 3.860735 20 C 6.783141 4.579430 4.853509 13.434331 3.840033 21 C 6.065424 2.199277 1.324117 12.360759 3.507281 22 C 2.314956 6.420919 7.943066 7.768020 4.753066 23 C 7.360813 5.196056 4.986825 14.384264 4.326840 24 C 2.448983 6.709298 8.678296 5.391740 5.484771 25 C 6.430918 1.323533 1.353615 11.832931 4.039374 26 C 3.734764 7.909827 9.799186 4.832231 6.781704 27 C 2.828005 6.495705 8.631861 4.832480 5.530432 28 C 4.870183 8.771802 10.742990 3.509818 7.876692 29 C 4.212114 7.515819 9.685674 3.509869 6.824011 30 C 5.063484 8.598203 10.693642 2.592090 7.897693 31 C 6.457879 9.732843 11.845651 1.163535 9.213924 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999289 2.717540 4.209053 9.418407 2.165571 34 H 4.022735 3.298841 3.917529 11.048326 2.202771 35 H 2.764374 5.292316 7.051413 9.268754 2.819080 36 H 4.039511 5.460190 6.747537 11.021567 2.763150 37 H 3.252157 6.374538 7.830156 10.137811 3.497059 38 H 3.752348 1.945283 4.033723 9.615212 1.929745 39 H 5.199039 3.496122 4.751789 11.357860 2.709179 40 H 7.576643 5.867181 5.274224 15.005309 4.724261 41 H 7.518819 5.168794 5.456925 13.820747 4.711589 42 H 6.403044 3.227062 2.154179 12.973120 3.908245 43 H 3.358837 7.255798 8.682535 7.738173 5.766166 44 H 7.142370 2.102567 2.149672 12.020050 4.873403 45 H 4.093859 8.330778 10.071741 5.636195 7.082059 46 H 2.452293 5.728031 7.917236 5.653431 4.738468 47 H 5.836963 9.733120 11.645954 3.491049 8.862078 48 H 4.845911 7.644487 9.863646 3.491083 7.148685 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827792 4.486793 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403991 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851631 5.829162 20 C 4.740688 4.792128 2.440265 4.674930 6.151900 21 C 4.803756 2.523866 3.402058 5.991563 5.401023 22 C 3.912916 4.503720 6.154437 4.781117 2.437232 23 C 5.074300 5.062672 2.795197 5.183403 6.522050 24 C 4.924530 5.527606 6.982573 5.318035 3.578027 25 C 5.570235 3.465695 4.006467 6.469735 6.135879 26 C 6.153960 6.680173 8.288254 6.583070 4.722115 27 C 5.200637 5.763025 6.971255 5.365773 4.115762 28 C 7.344213 7.806959 9.382600 7.655722 5.970263 29 C 6.562247 7.035174 8.236689 6.632471 5.501280 30 C 7.522310 7.964425 9.362817 7.679858 6.298498 31 C 8.895473 9.287145 10.656587 8.982936 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617988 34 H 2.745414 1.088793 2.861042 4.219342 3.076897 35 H 2.163962 4.187654 3.522283 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728875 39 H 3.745912 3.881397 2.131157 3.614596 4.907355 40 H 5.161783 5.049963 3.426966 5.636455 6.479495 41 H 5.623864 5.704643 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711517 6.238388 5.568260 43 H 4.949662 5.364073 7.153253 5.830695 3.498206 44 H 6.419489 4.448443 4.798525 7.183222 6.978369 45 H 6.339648 6.867045 8.569993 6.883378 4.849155 46 H 4.546924 5.148269 6.111348 4.615955 3.708979 47 H 8.285551 8.718870 10.374728 8.627696 6.868256 48 H 7.027536 7.462793 8.476354 6.967881 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620441 6.751668 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090480 6.840305 4.147258 4.709981 22 C 6.648505 7.243156 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880878 7.709710 1.467739 9.232349 9.085538 25 C 4.602854 4.080718 7.279525 5.198141 4.728731 26 C 9.106613 9.076538 2.508201 10.473382 10.449398 27 C 8.053423 7.460774 2.478558 9.350507 8.835491 28 C 10.292958 10.057099 3.777476 11.649483 11.440002 29 C 9.369712 8.619469 3.758539 10.646532 9.979852 30 C 10.414127 9.856157 4.267154 11.731507 11.230773 31 C 11.753714 11.065001 5.695683 13.054160 12.426688 32 H 2.755102 3.856963 4.315350 3.989151 4.830247 33 H 4.123337 4.468702 3.612739 5.446804 5.718627 34 H 2.909168 4.161243 4.713612 4.189131 5.156045 35 H 4.550919 3.809536 4.075187 5.572611 4.968506 36 H 3.362236 2.986495 5.339827 4.149044 3.837181 37 H 4.552827 4.616813 4.323549 5.521911 5.572781 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651536 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347963 4.591129 7.109863 3.980628 5.090041 43 H 7.567308 8.279007 2.219687 8.921907 9.548428 44 H 5.483620 4.605686 7.994916 5.958341 5.140057 45 H 9.245784 9.484207 2.740926 10.618020 10.833709 46 H 7.274578 6.488000 2.666022 8.525462 7.850857 47 H 11.234321 11.094270 4.655301 12.600675 12.476550 48 H 9.697002 8.688890 4.628180 10.915247 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711892 8.835076 0.000000 24 C 7.860181 2.536349 9.745356 0.000000 25 C 2.089819 7.649745 5.229715 8.000254 0.000000 26 C 8.956383 3.029934 11.059105 1.403614 9.169583 27 C 7.983124 3.768193 9.669887 1.403619 7.768504 28 C 10.003406 4.411563 12.148238 2.425141 10.004778 29 C 9.138978 4.951279 10.892415 2.426002 8.732970 30 C 10.088561 5.212550 12.075852 2.799651 9.808867 31 C 11.323899 6.617402 13.335198 4.228206 10.894721 32 H 4.797844 4.233772 4.857105 5.688929 5.924604 33 H 3.247296 3.775273 6.101369 4.631229 3.889945 34 H 2.645779 4.497508 5.139778 5.981680 4.132600 35 H 6.304801 4.871530 5.719367 4.864121 6.452124 36 H 5.961841 5.803185 4.322956 6.375276 6.415485 37 H 6.876182 4.697762 5.948908 5.370413 7.496878 38 H 3.671118 5.579700 5.075996 5.536517 3.129239 39 H 4.554461 7.206530 3.375028 7.309972 4.103390 40 H 4.637616 8.530734 2.164087 9.965431 5.932720 41 H 5.520020 9.390064 2.146722 9.746111 5.204142 42 H 1.080769 6.922509 4.803405 8.247743 3.149717 43 H 7.584388 1.081201 9.807965 2.945853 8.443415 44 H 3.135163 8.478643 5.778292 8.578854 1.081215 45 H 9.135390 2.738639 11.322594 2.164555 9.573080 46 H 7.325066 4.028995 8.748641 2.148144 7.001231 47 H 10.886283 5.076644 13.148504 3.409853 10.947118 48 H 9.441280 5.892839 11.027363 3.411068 8.806427 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134396 8.076453 7.512758 8.386289 33 H 5.731792 4.911052 6.825693 6.150299 7.008185 34 H 7.024730 6.428043 8.244544 7.740908 8.563096 35 H 6.187773 4.660813 7.125644 5.841448 6.979759 36 H 7.661129 6.340343 8.715502 7.574376 8.680349 37 H 6.510394 5.573815 7.606922 6.818081 7.743796 38 H 6.874859 5.163808 7.721990 6.239819 7.448441 39 H 8.704062 6.881570 9.575424 7.946318 9.241484 40 H 11.149968 10.190621 12.375467 11.514690 12.545629 41 H 11.133065 9.363934 12.047895 10.426388 11.729322 42 H 9.279288 8.531073 10.408243 9.744874 10.622472 43 H 2.927582 4.311142 4.259460 5.312237 5.292633 44 H 9.750858 8.196748 10.477766 9.042723 10.155889 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323051 3.301018 0.000000 34 H 9.926040 2.578045 1.778475 0.000000 35 H 8.219017 3.061664 4.289491 4.727677 0.000000 36 H 9.955259 2.501203 4.743092 4.520062 1.775665 37 H 9.049661 2.483879 4.905980 4.855764 1.774301 38 H 8.613624 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310301 4.507692 4.621309 3.490966 40 H 13.895275 4.521077 6.125992 4.662535 6.452682 41 H 12.859436 5.808498 6.569964 6.159499 5.525946 42 H 11.905633 4.726896 3.641063 2.544243 6.711927 43 H 6.626658 5.172335 4.590753 5.262999 5.934248 44 H 11.147417 6.857701 4.779904 5.184215 7.047455 45 H 4.583085 6.842661 5.943481 7.047653 6.647605 46 H 4.597651 5.563021 4.412853 5.915782 3.817492 47 H 2.673696 8.957245 7.720615 9.090489 8.141759 48 H 2.673387 8.041583 6.636946 8.267061 6.066402 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133829 4.672215 2.394669 0.000000 40 H 4.961206 6.180785 6.006825 4.954205 0.000000 41 H 4.505163 6.274352 4.731615 2.501101 4.303187 42 H 6.195801 7.016086 4.496714 5.224893 4.234246 43 H 6.849197 5.674906 6.556677 8.261232 9.376032 44 H 7.091666 8.242645 3.647985 4.460059 6.724186 45 H 7.970135 6.712347 7.409579 9.223230 11.207134 46 H 5.513676 4.974437 4.242850 5.854030 9.416253 47 H 9.700409 8.515547 8.757530 10.637820 13.290355 48 H 7.821877 7.237658 6.324726 7.910416 11.839937 41 42 43 44 45 41 H 0.000000 42 H 5.989800 0.000000 43 H 10.432957 7.587127 0.000000 44 H 5.409295 4.166864 9.274836 0.000000 45 H 11.589696 9.337800 2.281263 10.236718 0.000000 46 H 8.334647 7.935644 4.777572 7.400959 4.298872 47 H 13.105054 11.246533 4.716192 11.429266 2.459457 48 H 10.351874 10.136265 6.332077 8.995855 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1771906921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1229318050 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3170. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3170. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001249 -0.000001735 -0.000001391 2 9 0.000000840 -0.000001200 0.000000996 3 9 -0.000000666 0.000000886 0.000002689 4 8 -0.000000549 0.000000784 0.000000591 5 7 0.000000479 -0.000000548 0.000002229 6 7 0.000000140 -0.000000159 -0.000001365 7 7 -0.000000259 0.000000192 0.000002706 8 7 0.000000282 -0.000000395 0.000003979 9 7 -0.000000812 0.000001239 -0.000003392 10 6 -0.000000028 0.000000058 0.000000562 11 6 0.000000188 -0.000000227 -0.000000572 12 6 0.000000483 -0.000000727 0.000001191 13 6 -0.000000182 0.000000258 0.000001161 14 6 -0.000000383 0.000000558 -0.000001253 15 6 0.000000451 -0.000000618 -0.000001164 16 6 0.000000252 -0.000000380 0.000001419 17 6 -0.000000848 0.000001116 0.000001442 18 6 0.000000552 -0.000000691 -0.000001825 19 6 0.000000075 -0.000000174 0.000001848 20 6 -0.000000991 0.000001334 0.000002017 21 6 0.000000563 -0.000000917 0.000003201 22 6 0.000001166 -0.000001560 -0.000001977 23 6 -0.000000519 0.000000691 0.000002148 24 6 0.000000196 -0.000000305 -0.000002196 25 6 -0.000000196 0.000000170 0.000003747 26 6 0.000000581 -0.000000770 -0.000002806 27 6 -0.000000379 0.000000574 -0.000001889 28 6 0.000000324 -0.000000386 -0.000003100 29 6 -0.000000697 0.000000976 -0.000002220 30 6 -0.000000310 0.000000485 -0.000002793 31 6 -0.000000547 0.000000904 -0.000003158 32 1 0.000000522 -0.000000732 -0.000000580 33 1 0.000000559 -0.000000812 0.000000880 34 1 0.000000936 -0.000001356 0.000001128 35 1 -0.000000732 0.000001074 -0.000001325 36 1 -0.000000591 0.000000838 -0.000000894 37 1 -0.000000219 0.000000357 -0.000002083 38 1 -0.000000606 0.000000804 0.000001291 39 1 -0.000001168 0.000001610 0.000001340 40 1 0.000000451 -0.000000682 0.000002001 41 1 -0.000001455 0.000002000 0.000002291 42 1 0.000001012 -0.000001542 0.000003142 43 1 0.000001533 -0.000002113 -0.000002211 44 1 -0.000000584 0.000000709 0.000004248 45 1 0.000001073 -0.000001434 -0.000003046 46 1 -0.000000635 0.000000940 -0.000001436 47 1 0.000000586 -0.000000743 -0.000003581 48 1 -0.000001136 0.000001652 -0.000001993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004248 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000016 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -1.00D-11 DEPred=-4.15D-11 R= 2.41D-01 Trust test= 2.41D-01 RLast= 9.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.26121995D-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= 1.87190243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -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 0.000081 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.550054D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632929 2.627159 2 9 0 -3.562641 -1.018298 1.751374 3 9 0 -6.953619 -0.906252 -1.480880 4 8 0 -0.769909 0.275702 -1.203496 5 7 0 -2.138932 1.986192 0.764071 6 7 0 1.556362 -1.068370 0.257617 7 7 0 -1.855376 2.696713 -0.349264 8 7 0 -3.726541 3.486162 0.631545 9 7 0 8.613716 0.927783 -1.745951 10 6 0 -1.497854 -0.216114 -0.101703 11 6 0 -0.873061 -1.582482 0.305144 12 6 0 -1.381962 0.793745 1.068174 13 6 0 -2.971753 -0.418651 -0.466330 14 6 0 -0.802274 -2.536195 -0.888774 15 6 0 0.489347 -1.405879 0.914313 16 6 0 -3.934341 -0.803527 0.467703 17 6 0 -3.417783 -0.208116 -1.772174 18 6 0 2.655956 -0.964154 1.077936 19 6 0 -5.274488 -0.974044 0.158768 20 6 0 -4.752335 -0.368045 -2.134220 21 6 0 -3.261071 2.458893 1.325335 22 6 0 2.411909 -1.233592 2.402323 23 6 0 -5.660342 -0.748618 -1.156066 24 6 0 3.943099 -0.572114 0.491571 25 6 0 -2.836253 3.584666 -0.383323 26 6 0 5.139614 -0.645047 1.221754 27 6 0 3.982973 -0.109278 -0.832944 28 6 0 6.342530 -0.258829 0.652483 29 6 0 5.180505 0.278099 -1.414065 30 6 0 6.367932 0.206282 -0.671325 31 6 0 7.605666 0.603758 -1.263606 32 1 0 -1.531023 -2.008845 1.069245 33 1 0 -0.331471 1.063781 1.198727 34 1 0 -1.765586 0.383497 2.000911 35 1 0 -0.133810 -2.135210 -1.652081 36 1 0 -1.794024 -2.674821 -1.327279 37 1 0 -0.424460 -3.511213 -0.570286 38 1 0 -0.985478 1.225346 -1.277961 39 1 0 -2.686378 0.083312 -2.517775 40 1 0 -5.988713 -1.269646 0.918536 41 1 0 -5.088776 -0.202659 -3.151976 42 1 0 -3.687181 2.036029 2.224044 43 1 0 3.095208 -1.209235 3.239881 44 1 0 -2.900714 4.328099 -1.165741 45 1 0 5.137245 -1.017456 2.241139 46 1 0 3.057525 -0.055949 -1.396247 47 1 0 7.264158 -0.319582 1.222247 48 1 0 5.204165 0.637907 -2.437754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545661 4.266737 6.301763 0.000000 5 N 4.998359 3.468238 6.048739 2.944710 0.000000 6 N 2.562172 5.332730 8.687257 3.058254 4.821000 7 N 5.869813 4.596601 6.344604 2.787336 1.350837 8 N 7.094583 4.644463 5.845482 4.734564 2.188144 9 N 9.345230 12.817261 15.677240 9.421884 11.092334 10 C 3.815791 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395722 3.814246 12 C 3.593753 2.916439 6.358539 2.409037 1.444788 13 C 4.998384 2.372116 4.137913 2.423562 2.826791 14 C 3.952736 4.110233 6.391114 2.829640 4.997052 15 C 1.749183 4.155658 7.834814 2.983044 4.293782 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233254 3.618393 3.615851 2.751129 3.589288 18 C 2.536736 6.255189 9.944587 4.298689 5.638617 19 C 6.554717 2.338541 2.347876 4.869174 4.354435 20 C 7.394374 4.115342 2.358425 4.140093 4.557674 21 C 5.884008 3.516150 5.730092 4.167397 1.340768 22 C 1.712529 6.013762 10.143940 5.040224 5.810424 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623799 11.078839 5.079812 6.603809 25 C 7.016591 5.125607 6.190773 3.986440 2.087555 26 C 4.702765 8.726342 12.394303 6.453842 7.753072 27 C 4.966843 8.027534 10.984718 4.782824 6.664771 28 C 6.077139 9.994837 13.481764 7.370018 8.774267 29 C 6.285550 9.388463 12.191969 5.954139 7.825344 30 C 6.759511 10.294918 13.392417 7.157989 8.808812 31 C 8.184058 11.681278 14.638993 8.382213 10.048870 32 H 2.797431 2.360923 6.092897 3.311163 4.052531 33 H 3.241603 3.883417 7.410409 2.565924 2.075255 34 H 3.293331 2.292750 6.379813 3.357263 2.058590 35 H 4.400723 4.958617 6.931770 2.533446 5.181144 36 H 4.822400 3.917930 5.456450 3.125655 5.120327 37 H 3.893444 4.631729 7.088365 3.854999 5.911124 38 H 5.145173 4.566462 6.340630 0.976647 2.465611 39 H 6.426975 4.495221 4.501526 2.331779 3.832905 40 H 6.972898 2.577328 2.611570 5.841835 5.044319 41 H 8.347081 5.199730 2.601008 4.762144 5.369178 42 H 5.780789 3.093192 5.749182 4.832934 2.128633 43 H 2.449400 6.824886 11.106589 6.073530 6.613366 44 H 7.958280 6.126309 6.627502 4.578610 3.128740 45 H 4.435313 8.713660 12.651275 6.959327 8.009143 46 H 4.893346 7.393256 10.047546 3.846609 5.986692 47 H 6.780769 10.862217 14.484346 8.413372 9.692504 48 H 7.109452 9.856404 12.292752 6.110986 8.123462 6 7 8 9 10 6 N 0.000000 7 N 5.117041 0.000000 8 N 6.985174 2.255322 0.000000 9 N 7.602970 10.708956 12.824965 0.000000 10 C 3.191189 2.945109 4.383097 10.308050 0.000000 11 C 2.483680 4.438998 5.825807 10.025336 1.556551 12 C 3.571866 2.419616 3.596777 10.385126 1.549792 13 C 4.631421 3.311419 4.125845 11.733431 1.531781 14 C 3.005310 5.365018 6.865237 10.069497 2.546780 15 C 1.297568 4.891381 6.464188 8.861623 2.529189 16 C 5.501100 4.152254 4.297843 12.858905 2.570165 17 C 5.440791 3.592189 4.418245 12.085029 2.544930 18 C 1.375824 5.982555 7.793641 6.859204 4.382379 19 C 6.832217 5.042111 4.744797 14.146629 3.860735 20 C 6.783141 4.579430 4.853516 13.434331 3.840033 21 C 6.065416 2.199277 1.324118 12.360731 3.507283 22 C 2.314956 6.420922 7.943066 7.768020 4.753067 23 C 7.360812 5.196056 4.986832 14.384262 4.326840 24 C 2.448983 6.709288 8.678282 5.391740 5.484768 25 C 6.430911 1.323533 1.353615 11.832902 4.039374 26 C 3.734763 7.909825 9.799180 4.832231 6.781703 27 C 2.828006 6.495679 8.631832 4.832480 5.530424 28 C 4.870183 8.771795 10.742978 3.509818 7.876689 29 C 4.212115 7.515790 9.685641 3.509869 6.824002 30 C 5.063484 8.598183 10.693618 2.592090 7.897688 31 C 6.457880 9.732820 11.845622 1.163535 9.213918 32 H 3.327939 4.925409 5.933547 10.929997 2.141520 33 H 2.999278 2.717541 4.209053 9.418386 2.165571 34 H 4.022727 3.298841 3.917529 11.048309 2.202771 35 H 2.764376 5.292315 7.051417 9.268762 2.819081 36 H 4.039513 5.460188 6.747541 11.021574 2.763149 37 H 3.252163 6.374537 7.830159 10.137825 3.497059 38 H 3.752344 1.945282 4.033724 9.615201 1.929745 39 H 5.199040 3.496122 4.751794 11.357859 2.709178 40 H 7.576641 5.867180 5.274229 15.005303 4.724261 41 H 7.518819 5.168794 5.456932 13.820749 4.711589 42 H 6.403036 3.227062 2.154179 12.973092 3.908247 43 H 3.358837 7.255803 8.682536 7.738171 5.766168 44 H 7.142363 2.102566 2.149672 12.020020 4.873403 45 H 4.093857 8.330785 10.071746 5.636195 7.082061 46 H 2.452295 5.727994 7.917199 5.653431 4.738456 47 H 5.836962 9.733118 11.645947 3.491050 8.862077 48 H 4.845913 7.644448 9.863603 3.491083 7.148674 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060896 0.000000 15 C 1.502808 2.892026 3.854867 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827794 4.486792 17 C 3.560863 3.635363 1.395886 3.611265 4.890554 18 C 3.665174 4.403985 5.861180 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851634 5.829162 20 C 4.740688 4.792128 2.440265 4.674932 6.151901 21 C 4.803758 2.523866 3.402062 5.991566 5.401022 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074300 5.062672 2.795197 5.183406 6.522049 24 C 4.924530 5.527596 6.982571 5.318039 3.578027 25 C 5.570235 3.465695 4.006469 6.469736 6.135879 26 C 6.153960 6.680169 8.288253 6.583069 4.722115 27 C 5.200639 5.763005 6.971250 5.365784 4.115763 28 C 7.344213 7.806951 9.382598 7.655723 5.970262 29 C 6.562248 7.035153 8.236684 6.632483 5.501281 30 C 7.522310 7.964410 9.362813 7.679865 6.298498 31 C 8.895473 9.287129 10.656583 8.982943 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187976 2.617986 34 H 2.745414 1.088793 2.861041 4.219342 3.076895 35 H 2.163962 4.187653 3.522286 1.090995 2.739822 36 H 2.169374 4.235438 2.686742 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728876 39 H 3.745912 3.881397 2.131157 3.614596 4.907356 40 H 5.161784 5.049963 3.426966 5.636458 6.479494 41 H 5.623864 5.704643 3.426534 5.379737 7.006990 42 H 4.969413 2.862401 3.711523 6.238393 5.568258 43 H 4.949662 5.364075 7.153253 5.830693 3.498206 44 H 6.419489 4.448443 4.798526 7.183222 6.978369 45 H 6.339646 6.867048 8.569994 6.883372 4.849154 46 H 4.546927 5.148242 6.111341 4.615972 3.708980 47 H 8.285550 8.718867 10.374728 8.627695 6.868255 48 H 7.027538 7.462767 8.476347 6.967896 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620438 6.751669 0.000000 19 C 1.385825 2.786133 7.983540 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439799 4.090484 6.840297 4.147263 4.709986 22 C 6.648504 7.243158 1.373373 8.011342 8.523836 23 C 2.370383 2.387635 8.613827 1.388700 1.387839 24 C 7.880875 7.709710 1.467739 9.232346 9.085538 25 C 4.602856 4.080721 7.279519 5.198143 4.728735 26 C 9.106611 9.076539 2.508201 10.473380 10.449399 27 C 8.053417 7.460772 2.478558 9.350503 8.835490 28 C 10.292955 10.057099 3.777476 11.649481 11.440003 29 C 9.369706 8.619466 3.758539 10.646527 9.979851 30 C 10.414122 9.856156 4.267154 11.731503 11.230772 31 C 11.753708 11.065000 5.695683 13.054156 12.426688 32 H 2.755101 3.856962 4.315350 3.989150 4.830245 33 H 4.123337 4.468702 3.612732 5.446803 5.718627 34 H 2.909167 4.161242 4.713606 4.189130 5.156044 35 H 4.550923 3.809540 4.075188 5.572616 4.968511 36 H 3.362240 2.986496 5.339828 4.149049 3.837183 37 H 4.552829 4.616814 4.323552 5.521912 5.572782 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524328 3.870426 2.149190 40 H 2.154289 3.869942 8.651534 1.083857 3.414797 41 H 3.846536 2.167049 8.857365 3.404489 1.084607 42 H 3.347970 4.591135 7.109855 3.980635 5.090048 43 H 7.567307 8.279009 2.219687 8.921905 9.548429 44 H 5.483622 4.605689 7.994911 5.958343 5.140060 45 H 9.245783 9.484209 2.740926 10.618019 10.833710 46 H 7.274570 6.487996 2.666023 8.525457 7.850855 47 H 11.234319 11.094271 4.655301 12.600673 12.476551 48 H 9.696995 8.688886 4.628180 10.915241 10.011791 21 22 23 24 25 21 C 0.000000 22 C 6.853980 0.000000 23 C 4.711898 8.835075 0.000000 24 C 7.860167 2.536349 9.745354 0.000000 25 C 2.089819 7.649747 5.229718 8.000242 0.000000 26 C 8.956376 3.029934 11.059104 1.403614 9.169579 27 C 7.983097 3.768192 9.669885 1.403619 7.768476 28 C 10.003394 4.411562 12.148237 2.425141 10.004769 29 C 9.138948 4.951277 10.892413 2.426002 8.732938 30 C 10.088538 5.212549 12.075851 2.799651 9.808845 31 C 11.323874 6.617401 13.335196 4.228206 10.894695 32 H 4.797847 4.233772 4.857104 5.688929 5.924605 33 H 3.247295 3.775275 6.101369 4.631217 3.889945 34 H 2.645779 4.497507 5.139777 5.981671 4.132600 35 H 6.304804 4.871528 5.719372 4.864124 6.452125 36 H 5.961846 5.803184 4.322960 6.375278 6.415486 37 H 6.876184 4.697760 5.948910 5.370420 7.496879 38 H 3.671119 5.579705 5.075996 5.536514 3.129239 39 H 4.554465 7.206533 3.375028 7.309973 4.103392 40 H 4.637621 8.530731 2.164087 9.965427 5.932722 41 H 5.520025 9.390066 2.146722 9.746112 5.204145 42 H 1.080769 6.922506 4.803412 8.247729 3.149717 43 H 7.584388 1.081201 9.807965 2.945852 8.443419 44 H 3.135163 8.478646 5.778295 8.578843 1.081215 45 H 9.135393 2.738640 11.322594 2.164555 9.573086 46 H 7.325032 4.028994 8.748638 2.148144 7.001193 47 H 10.886276 5.076644 13.148503 3.409852 10.947114 48 H 9.441242 5.892838 11.027360 3.411068 8.806384 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810330 6.134397 8.076452 7.512759 8.386290 33 H 5.731788 4.911026 6.825684 6.150273 7.008167 34 H 7.024726 6.428024 8.244537 7.740888 8.563082 35 H 6.187771 4.660825 7.125644 5.841460 6.979765 36 H 7.661128 6.340353 8.715503 7.574386 8.680355 37 H 6.510394 5.573833 7.606926 6.818100 7.743808 38 H 6.874860 5.163794 7.721988 6.239803 7.448432 39 H 8.704064 6.881569 9.575425 7.946317 9.241484 40 H 11.149965 10.190616 12.375463 11.514685 12.545625 41 H 11.133067 9.363934 12.047897 10.426389 11.729323 42 H 9.279281 8.531047 10.408231 9.744844 10.622449 43 H 2.927582 4.311140 4.259460 5.312235 5.292631 44 H 9.750855 8.196719 10.477757 9.042690 10.155866 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323031 3.301018 0.000000 34 H 9.926024 2.578046 1.778475 0.000000 35 H 8.219024 3.061664 4.289489 4.727677 0.000000 36 H 9.955266 2.501204 4.743091 4.520062 1.775665 37 H 9.049675 2.483879 4.905978 4.855763 1.774301 38 H 8.613614 4.033235 2.566673 3.473943 3.486924 39 H 10.381232 4.310299 4.507692 4.621308 3.490969 40 H 13.895270 4.521076 6.125992 4.662534 6.452686 41 H 12.859437 5.808496 6.569965 6.159498 5.525951 42 H 11.905607 4.726900 3.641061 2.544244 6.711931 43 H 6.626656 5.172335 4.590757 5.262999 5.934246 44 H 11.147390 6.857702 4.779904 5.184215 7.047456 45 H 4.583086 6.842659 5.943486 7.047655 6.647597 46 H 4.597651 5.563023 4.412819 5.915758 3.817512 47 H 2.673696 8.957245 7.720611 9.090485 8.141757 48 H 2.673387 8.041585 6.636914 8.267037 6.066419 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983400 4.821881 0.000000 39 H 3.133827 4.672215 2.394669 0.000000 40 H 4.961211 6.180787 6.006825 4.954205 0.000000 41 H 4.505163 6.274353 4.731615 2.501101 4.303187 42 H 6.195808 7.016090 4.496714 5.224898 4.234252 43 H 6.849196 5.674904 6.556682 8.261236 9.376029 44 H 7.091667 8.242646 3.647985 4.460062 6.724188 45 H 7.970129 6.712339 7.409586 9.223232 11.207132 46 H 5.513690 4.974463 4.242827 5.854028 9.416247 47 H 9.700407 8.515547 8.757531 10.637822 13.290352 48 H 7.821890 7.237683 6.324705 7.910414 11.839931 41 42 43 44 45 41 H 0.000000 42 H 5.989806 0.000000 43 H 10.432959 7.587125 0.000000 44 H 5.409298 4.166864 9.274840 0.000000 45 H 11.589697 9.337802 2.281267 10.236726 0.000000 46 H 8.334647 7.935611 4.777569 7.400920 4.298872 47 H 13.105056 11.246525 4.716193 11.429263 2.459457 48 H 10.351875 10.136229 6.332074 8.995810 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1773515777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230927050 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3469. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1386 814. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3469. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 2621 2160. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001297 -0.000001707 -0.000001306 2 9 0.000000860 -0.000001211 0.000001061 3 9 -0.000000672 0.000000888 0.000002676 4 8 -0.000000511 0.000000768 0.000000639 5 7 0.000000229 -0.000000457 0.000002451 6 7 0.000000111 -0.000000177 -0.000001430 7 7 -0.000000133 0.000000198 0.000002666 8 7 0.000000270 -0.000000614 0.000004204 9 7 -0.000000851 0.000001206 -0.000003374 10 6 -0.000000120 0.000000075 0.000000506 11 6 0.000000151 -0.000000302 -0.000000646 12 6 0.000000498 -0.000000774 0.000001215 13 6 -0.000000261 0.000000223 0.000001216 14 6 -0.000000391 0.000000616 -0.000001246 15 6 0.000000474 -0.000000608 -0.000001208 16 6 0.000000256 -0.000000322 0.000001158 17 6 -0.000000750 0.000001109 0.000001564 18 6 0.000000584 -0.000000666 -0.000001839 19 6 0.000000111 -0.000000178 0.000001853 20 6 -0.000000956 0.000001356 0.000001981 21 6 0.000000561 -0.000000928 0.000003149 22 6 0.000001097 -0.000001586 -0.000001918 23 6 -0.000000565 0.000000641 0.000002284 24 6 0.000000241 -0.000000285 -0.000002194 25 6 -0.000000156 0.000000274 0.000003572 26 6 0.000000522 -0.000000761 -0.000002794 27 6 -0.000000377 0.000000537 -0.000001854 28 6 0.000000329 -0.000000372 -0.000003076 29 6 -0.000000712 0.000000975 -0.000002270 30 6 -0.000000352 0.000000472 -0.000002775 31 6 -0.000000439 0.000000946 -0.000003206 32 1 0.000000533 -0.000000732 -0.000000574 33 1 0.000000577 -0.000000815 0.000000877 34 1 0.000000968 -0.000001321 0.000001106 35 1 -0.000000746 0.000001062 -0.000001312 36 1 -0.000000571 0.000000840 -0.000000883 37 1 -0.000000214 0.000000353 -0.000002083 38 1 -0.000000605 0.000000807 0.000001281 39 1 -0.000001196 0.000001614 0.000001325 40 1 0.000000455 -0.000000683 0.000001984 41 1 -0.000001469 0.000002008 0.000002259 42 1 0.000001076 -0.000001506 0.000003029 43 1 0.000001518 -0.000002122 -0.000002211 44 1 -0.000000590 0.000000746 0.000004217 45 1 0.000001085 -0.000001413 -0.000003059 46 1 -0.000000645 0.000000929 -0.000001447 47 1 0.000000601 -0.000000733 -0.000003577 48 1 -0.000001124 0.000001633 -0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004217 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000031 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -5.37D-11 DEPred=-1.55D-12 R= 3.46D+01 Trust test= 3.46D+01 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.66378174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 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0.00000 -2.96718 D47 1.20573 -0.00000 0.00000 0.00000 0.00000 1.20573 D48 -3.05714 -0.00000 0.00000 -0.00000 -0.00000 -3.05714 D49 0.07309 -0.00000 0.00000 -0.00000 -0.00000 0.07309 D50 1.15562 -0.00000 0.00000 -0.00000 -0.00000 1.15562 D51 -1.99733 -0.00000 0.00000 0.00000 0.00000 -1.99733 D52 -0.95590 0.00000 0.00000 -0.00000 -0.00000 -0.95590 D53 2.17433 0.00000 0.00000 -0.00000 -0.00000 2.17433 D54 1.11578 -0.00000 0.00000 -0.00000 -0.00000 1.11577 D55 -0.98278 -0.00000 0.00000 -0.00000 -0.00000 -0.98279 D56 -3.07506 -0.00000 0.00000 -0.00000 -0.00000 -3.07506 D57 -1.05358 0.00000 0.00000 -0.00000 -0.00000 -1.05358 D58 3.13104 0.00000 0.00000 -0.00000 -0.00000 3.13104 D59 1.03877 0.00000 0.00000 -0.00000 -0.00000 1.03877 D60 -3.12177 -0.00000 0.00000 -0.00000 -0.00000 -3.12177 D61 1.06285 -0.00000 0.00000 -0.00000 -0.00000 1.06285 D62 -1.02942 -0.00000 0.00000 -0.00000 -0.00000 -1.02943 D63 1.87916 -0.00000 0.00000 -0.00002 -0.00002 1.87914 D64 -1.25134 -0.00000 0.00000 -0.00002 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3.13916 D101 -3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00000 -0.00000 0.02244 D103 0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.026415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632892 2.627163 2 9 0 -3.562647 -1.018317 1.751363 3 9 0 -6.953607 -0.906266 -1.480910 4 8 0 -0.769907 0.275732 -1.203476 5 7 0 -2.138956 1.986192 0.764098 6 7 0 1.556369 -1.068363 0.257616 7 7 0 -1.855397 2.696729 -0.349227 8 7 0 -3.726585 3.486140 0.631568 9 7 0 8.613736 0.927715 -1.745978 10 6 0 -1.497856 -0.216100 -0.101693 11 6 0 -0.873056 -1.582468 0.305144 12 6 0 -1.381978 0.793748 1.068194 13 6 0 -2.971751 -0.418644 -0.466331 14 6 0 -0.802264 -2.536171 -0.888782 15 6 0 0.489351 -1.405861 0.914313 16 6 0 -3.934342 -0.803537 0.467692 17 6 0 -3.417775 -0.208099 -1.772176 18 6 0 2.655961 -0.964139 1.077936 19 6 0 -5.274486 -0.974062 0.158747 20 6 0 -4.752323 -0.368034 -2.134231 21 6 0 -3.261109 2.458872 1.325353 22 6 0 2.411911 -1.233560 2.402325 23 6 0 -5.660333 -0.748625 -1.156086 24 6 0 3.943107 -0.572113 0.491568 25 6 0 -2.836286 3.584668 -0.383288 26 6 0 5.139616 -0.645009 1.221763 27 6 0 3.982990 -0.109330 -0.832965 28 6 0 6.342535 -0.258808 0.652487 29 6 0 5.180524 0.278030 -1.414093 30 6 0 6.367946 0.206249 -0.671341 31 6 0 7.605684 0.603706 -1.263627 32 1 0 -1.531015 -2.008840 1.069242 33 1 0 -0.331490 1.063793 1.198754 34 1 0 -1.765602 0.383490 2.000926 35 1 0 -0.133805 -2.135175 -1.652087 36 1 0 -1.794014 -2.674801 -1.327285 37 1 0 -0.424441 -3.511189 -0.570302 38 1 0 -0.985482 1.225374 -1.277935 39 1 0 -2.686368 0.083342 -2.517769 40 1 0 -5.988713 -1.269678 0.918509 41 1 0 -5.088760 -0.202640 -3.151987 42 1 0 -3.687223 2.035991 2.224052 43 1 0 3.095208 -1.209199 3.239885 44 1 0 -2.900748 4.328108 -1.165700 45 1 0 5.137241 -1.017374 2.241164 46 1 0 3.057546 -0.056028 -1.396278 47 1 0 7.264159 -0.319533 1.222261 48 1 0 5.204191 0.637796 -2.437796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545644 4.266736 6.301765 0.000000 5 N 4.998339 3.468237 6.048738 2.944710 0.000000 6 N 2.562172 5.332740 8.687257 3.058257 4.821023 7 N 5.869790 4.596602 6.344606 2.787338 1.350837 8 N 7.094564 4.644454 5.845466 4.734560 2.188144 9 N 9.345232 12.817283 15.677242 9.421897 11.092396 10 C 3.815779 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105434 6.373409 2.395721 3.814247 12 C 3.593733 2.916439 6.358540 2.409036 1.444788 13 C 4.998379 2.372116 4.137913 2.423563 2.826789 14 C 3.952745 4.110226 6.391105 2.829642 4.997052 15 C 1.749184 4.155663 7.834815 2.983038 4.293786 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233248 3.618393 3.615851 2.751131 3.589286 18 C 2.536737 6.255200 9.944589 4.298685 5.638633 19 C 6.554719 2.338541 2.347876 4.869175 4.354434 20 C 7.394371 4.115342 2.358425 4.140095 4.557673 21 C 5.883991 3.516141 5.730079 4.167393 1.340768 22 C 1.712529 6.013769 10.143942 5.040211 5.810421 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623813 11.078840 5.079814 6.603839 25 C 7.016569 5.125603 6.190767 3.986438 2.087555 26 C 4.702765 8.726352 12.394303 6.453837 7.753083 27 C 4.966845 8.027556 10.984721 4.782842 6.664837 28 C 6.077140 9.994850 13.481765 7.370018 8.774291 29 C 6.285551 9.388486 12.191971 5.954158 7.825416 30 C 6.759512 10.294938 13.392418 7.157998 8.808864 31 C 8.184060 11.681299 14.638995 8.382225 10.048928 32 H 2.797433 2.360922 6.092901 3.311163 4.052529 33 H 3.241578 3.883418 7.410409 2.565922 2.075255 34 H 3.293315 2.292753 6.379816 3.357263 2.058590 35 H 4.400733 4.958609 6.931754 2.533446 5.181144 36 H 4.822408 3.917918 5.456438 3.125663 5.120325 37 H 3.893461 4.631725 7.088359 3.855000 5.911124 38 H 5.145153 4.566462 6.340631 0.976646 2.465612 39 H 6.426968 4.495221 4.501525 2.331782 3.832904 40 H 6.972902 2.577328 2.611570 5.841835 5.044319 41 H 8.347077 5.199730 2.601008 4.762146 5.369176 42 H 5.780774 3.093178 5.749164 4.832928 2.128633 43 H 2.449399 6.824893 11.106591 6.073515 6.613359 44 H 7.958258 6.126307 6.627496 4.578610 3.128740 45 H 4.435313 8.713665 12.651276 6.959315 8.009132 46 H 4.893348 7.393281 10.047550 3.846639 5.986780 47 H 6.780769 10.862227 14.484345 8.413367 9.692516 48 H 7.109454 9.856431 12.292755 6.111013 8.123553 6 7 8 9 10 6 N 0.000000 7 N 5.117061 0.000000 8 N 6.985195 2.255322 0.000000 9 N 7.602970 10.709018 12.825046 0.000000 10 C 3.191198 2.945111 4.383091 10.308068 0.000000 11 C 2.483680 4.438999 5.825802 10.025335 1.556552 12 C 3.571887 2.419616 3.596776 10.385173 1.549792 13 C 4.631425 3.311420 4.125833 11.733443 1.531780 14 C 3.005302 5.365020 6.865228 10.069476 2.546780 15 C 1.297568 4.891383 6.464190 8.861623 2.529189 16 C 5.501106 4.152256 4.297831 12.858920 2.570165 17 C 5.440792 3.592191 4.418230 12.085033 2.544930 18 C 1.375824 5.982566 7.793660 6.859205 4.382383 19 C 6.832221 5.042114 4.744783 14.146641 3.860734 20 C 6.783140 4.579432 4.853499 13.434331 3.840033 21 C 6.065438 2.199277 1.324117 12.360804 3.507277 22 C 2.314956 6.420913 7.943066 7.768022 4.753063 23 C 7.360813 5.196058 4.986815 14.384267 4.326840 24 C 2.448983 6.709315 8.678318 5.391741 5.484777 25 C 6.430931 1.323533 1.353615 11.832977 4.039372 26 C 3.734765 7.909831 9.799197 4.832231 6.781706 27 C 2.828003 6.495747 8.631907 4.832480 5.530445 28 C 4.870184 8.771814 10.743010 3.509818 7.876696 29 C 4.212112 7.515865 9.685727 3.509869 6.824025 30 C 5.063484 8.598234 10.693682 2.592090 7.897703 31 C 6.457879 9.732878 11.845696 1.163535 9.213935 32 H 3.327939 4.925409 5.933540 10.929995 2.141520 33 H 2.999306 2.717539 4.209055 9.418441 2.165570 34 H 4.022748 3.298842 3.917529 11.048355 2.202772 35 H 2.764370 5.292317 7.051407 9.268743 2.819079 36 H 4.039508 5.460192 6.747529 11.021556 2.763150 37 H 3.252146 6.374539 7.830151 10.137787 3.497059 38 H 3.752353 1.945285 4.033721 9.615231 1.929745 39 H 5.199039 3.496123 4.751780 11.357860 2.709179 40 H 7.576646 5.867182 5.274217 15.005317 4.724260 41 H 7.518817 5.168795 5.456914 13.820744 4.711589 42 H 6.403057 3.227062 2.154179 12.973166 3.908239 43 H 3.358837 7.255789 8.682534 7.738177 5.766162 44 H 7.142382 2.102567 2.149672 12.020098 4.873402 45 H 4.093862 8.330767 10.071736 5.636194 7.082057 46 H 2.452289 5.728089 7.917295 5.653432 4.738487 47 H 5.836964 9.733124 11.645966 3.491050 8.862079 48 H 4.845909 7.644548 9.863713 3.491083 7.148703 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060891 0.000000 15 C 1.502808 2.892030 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827786 4.486795 17 C 3.560863 3.635363 1.395886 3.611260 4.890552 18 C 3.665174 4.404000 5.861183 4.277685 2.217225 19 C 4.445691 4.370796 2.449857 4.851625 5.829164 20 C 4.740687 4.792128 2.440265 4.674925 6.151899 21 C 4.803754 2.523866 3.402051 5.991557 5.401025 22 C 3.912916 4.503718 6.154436 4.781119 2.437232 23 C 5.074299 5.062673 2.795197 5.183397 6.522050 24 C 4.924530 5.527622 6.982577 5.318029 3.578027 25 C 5.570234 3.465695 4.006464 6.469732 6.135879 26 C 6.153962 6.680180 8.288255 6.583072 4.722116 27 C 5.200636 5.763058 6.971263 5.365755 4.115761 28 C 7.344214 7.806971 9.382602 7.655720 5.970263 29 C 6.562245 7.035208 8.236698 6.632453 5.501279 30 C 7.522310 7.964450 9.362823 7.679848 6.298498 31 C 8.895472 9.287173 10.656594 8.982924 7.708695 32 H 1.094783 2.806549 2.638641 2.154765 2.114112 33 H 2.845088 1.092472 3.455590 4.187979 2.617991 34 H 2.745416 1.088793 2.861044 4.219343 3.076901 35 H 2.163962 4.187655 3.522277 1.090995 2.739824 36 H 2.169373 4.235438 2.686737 1.093193 3.442199 37 H 2.165092 4.704682 4.007921 1.093087 2.733405 38 H 3.225330 2.418228 2.703101 3.786057 3.728872 39 H 3.745913 3.881397 2.131158 3.614595 4.907353 40 H 5.161782 5.049964 3.426966 5.636448 6.479497 41 H 5.623863 5.704643 3.426534 5.379731 7.006987 42 H 4.969406 2.862399 3.711508 6.238380 5.568262 43 H 4.949662 5.364069 7.153251 5.830697 3.498206 44 H 6.419488 4.448443 4.798522 7.183220 6.978369 45 H 6.339651 6.867041 8.569991 6.883388 4.849158 46 H 4.546921 5.148313 6.111359 4.615929 3.708977 47 H 8.285552 8.718877 10.374729 8.627698 6.868257 48 H 7.027533 7.462836 8.476365 6.967856 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620444 6.751667 0.000000 19 C 1.385825 2.786133 7.983545 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439787 4.090472 6.840317 4.147251 4.709972 22 C 6.648507 7.243153 1.373373 8.011346 8.523833 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880884 7.709710 1.467739 9.232353 9.085537 25 C 4.602851 4.080713 7.279533 5.198138 4.728727 26 C 9.106617 9.076536 2.508201 10.473385 10.449396 27 C 8.053432 7.460777 2.478558 9.350514 8.835492 28 C 10.292963 10.057098 3.777476 11.649487 11.440001 29 C 9.369722 8.619472 3.758539 10.646539 9.979853 30 C 10.414135 9.856159 4.267155 11.731513 11.230772 31 C 11.753722 11.065003 5.695684 13.054167 12.426688 32 H 2.755104 3.856966 4.315350 3.989152 4.830249 33 H 4.123338 4.468701 3.612751 5.446804 5.718626 34 H 2.909170 4.161244 4.713623 4.189133 5.156047 35 H 4.550912 3.809528 4.075187 5.572603 4.968497 36 H 3.362228 2.986494 5.339825 4.149035 3.837177 37 H 4.552824 4.616812 4.323543 5.521907 5.572778 38 H 3.982394 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524324 3.870426 2.149189 40 H 2.154289 3.869942 8.651541 1.083857 3.414797 41 H 3.846535 2.167049 8.857361 3.404489 1.084607 42 H 3.347953 4.591120 7.109877 3.980616 5.090030 43 H 7.567310 8.279003 2.219687 8.921909 9.548425 44 H 5.483618 4.605682 7.994924 5.958339 5.140053 45 H 9.245785 9.484204 2.740927 10.618022 10.833707 46 H 7.274590 6.488005 2.666022 8.525470 7.850859 47 H 11.234325 11.094268 4.655302 12.600678 12.476548 48 H 9.697014 8.688895 4.628180 10.915255 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711884 8.835076 0.000000 24 C 7.860203 2.536349 9.745357 0.000000 25 C 2.089820 7.649741 5.229712 8.000273 0.000000 26 C 8.956394 3.029933 11.059105 1.403614 9.169589 27 C 7.983168 3.768194 9.669890 1.403619 7.768549 28 C 10.003425 4.411563 12.148239 2.425141 10.004794 29 C 9.139027 4.951280 10.892418 2.426003 8.733021 30 C 10.088598 5.212551 12.075854 2.799651 9.808903 31 C 11.323942 6.617404 13.335200 4.228206 10.894763 32 H 4.797840 4.233773 4.857107 5.688928 5.924602 33 H 3.247298 3.775270 6.101369 4.631250 3.889945 34 H 2.645780 4.497509 5.139780 5.981697 4.132600 35 H 6.304795 4.871533 5.719357 4.864117 6.452120 36 H 5.961833 5.803186 4.322949 6.375271 6.415483 37 H 6.876177 4.697765 5.948904 5.370401 7.496876 38 H 3.671117 5.579691 5.075997 5.536524 3.129238 39 H 4.554455 7.206525 3.375028 7.309971 4.103385 40 H 4.637609 8.530738 2.164087 9.965436 5.932718 41 H 5.520011 9.390061 2.146722 9.746108 5.204136 42 H 1.080769 6.922513 4.803393 8.247766 3.149717 43 H 7.584388 1.081201 9.807965 2.945854 8.443409 44 H 3.135163 8.478638 5.778289 8.578873 1.081215 45 H 9.135386 2.738638 11.322594 2.164555 9.573070 46 H 7.325122 4.028997 8.748646 2.148144 7.001291 47 H 10.886295 5.076644 13.148504 3.409853 10.947126 48 H 9.441341 5.892841 11.027367 3.411068 8.806494 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451727 2.451551 1.428555 32 H 6.810332 6.134394 8.076453 7.512755 8.386289 33 H 5.731800 4.911093 6.825708 6.150341 7.008215 34 H 7.024738 6.428073 8.244558 7.740940 8.563121 35 H 6.187777 4.660795 7.125644 5.841429 6.979749 36 H 7.661131 6.340329 8.715501 7.574360 8.680340 37 H 6.510393 5.573785 7.606915 6.818050 7.743776 38 H 6.874857 5.163831 7.721992 6.239843 7.448455 39 H 8.704058 6.881571 9.575421 7.946320 9.241483 40 H 11.149972 10.190629 12.375472 11.514699 12.545636 41 H 11.133062 9.363932 12.047891 10.426386 11.729319 42 H 9.279302 8.531115 10.408265 9.744921 10.622509 43 H 2.927581 4.311146 4.259461 5.312241 5.292635 44 H 9.750863 8.196793 10.477781 9.042776 10.155925 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323084 3.301016 0.000000 34 H 9.926067 2.578044 1.778475 0.000000 35 H 8.219006 3.061664 4.289495 4.727678 0.000000 36 H 9.955249 2.501202 4.743093 4.520060 1.775665 37 H 9.049639 2.483880 4.905981 4.855765 1.774301 38 H 8.613641 4.033235 2.566671 3.473944 3.486924 39 H 10.381232 4.310304 4.507691 4.621310 3.490960 40 H 13.895283 4.521078 6.125993 4.662537 6.452673 41 H 12.859433 5.808501 6.569963 6.159500 5.525936 42 H 11.905675 4.726889 3.641065 2.544243 6.711920 43 H 6.626661 5.172336 4.590748 5.262998 5.934252 44 H 11.147460 6.857700 4.779904 5.184215 7.047452 45 H 4.583085 6.842664 5.943475 7.047651 6.647617 46 H 4.597652 5.563017 4.412908 5.915821 3.817462 47 H 2.673696 8.957246 7.720623 9.090498 8.141763 48 H 2.673388 8.041580 6.636997 8.267101 6.066375 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983407 4.821881 0.000000 39 H 3.133832 4.672215 2.394669 0.000000 40 H 4.961195 6.180780 6.006826 4.954205 0.000000 41 H 4.505160 6.274349 4.731616 2.501101 4.303187 42 H 6.195789 7.016079 4.496711 5.224885 4.234235 43 H 6.849199 5.674910 6.556666 8.261227 9.376036 44 H 7.091665 8.242644 3.647985 4.460055 6.724185 45 H 7.970144 6.712359 7.409569 9.223225 11.207137 46 H 5.513653 4.974395 4.242886 5.854035 9.416262 47 H 9.700411 8.515546 8.757528 10.637816 13.290359 48 H 7.821855 7.237618 6.324760 7.910420 11.839947 41 42 43 44 45 41 H 0.000000 42 H 5.989789 0.000000 43 H 10.432953 7.587130 0.000000 44 H 5.409290 4.166865 9.274828 0.000000 45 H 11.589692 9.337800 2.281258 10.236707 0.000000 46 H 8.334646 7.935695 4.777575 7.401020 4.298872 47 H 13.105049 11.246548 4.716192 11.429272 2.459456 48 H 10.351872 10.136323 6.332082 8.995926 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769525458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1226936316 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3486. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 836. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001186 -0.000001793 -0.000001571 2 9 0.000000820 -0.000001201 0.000001012 3 9 -0.000000638 0.000000882 0.000002715 4 8 -0.000000630 0.000000754 0.000000454 5 7 0.000000544 -0.000000644 0.000002054 6 7 0.000000166 -0.000000171 -0.000001341 7 7 -0.000000257 0.000000211 0.000002648 8 7 0.000000208 -0.000000253 0.000003859 9 7 -0.000000853 0.000001219 -0.000003384 10 6 0.000000136 -0.000000032 0.000000733 11 6 0.000000212 -0.000000085 -0.000000544 12 6 0.000000522 -0.000000685 0.000001187 13 6 -0.000000062 0.000000348 0.000000997 14 6 -0.000000352 0.000000466 -0.000001301 15 6 0.000000420 -0.000000590 -0.000000989 16 6 0.000000152 -0.000000448 0.000001656 17 6 -0.000000965 0.000001123 0.000001321 18 6 0.000000447 -0.000000736 -0.000001895 19 6 0.000000036 -0.000000171 0.000001822 20 6 -0.000001048 0.000001295 0.000002091 21 6 0.000000640 -0.000000887 0.000003265 22 6 0.000001236 -0.000001533 -0.000001884 23 6 -0.000000450 0.000000763 0.000002011 24 6 0.000000288 -0.000000311 -0.000002181 25 6 -0.000000210 0.000000034 0.000003964 26 6 0.000000622 -0.000000763 -0.000002835 27 6 -0.000000400 0.000000618 -0.000001949 28 6 0.000000270 -0.000000453 -0.000002961 29 6 -0.000000735 0.000000964 -0.000002213 30 6 -0.000000369 0.000000495 -0.000002835 31 6 -0.000000456 0.000000956 -0.000003189 32 1 0.000000524 -0.000000738 -0.000000572 33 1 0.000000521 -0.000000786 0.000000891 34 1 0.000000891 -0.000001393 0.000001099 35 1 -0.000000737 0.000001081 -0.000001308 36 1 -0.000000601 0.000000835 -0.000000903 37 1 -0.000000230 0.000000365 -0.000002080 38 1 -0.000000604 0.000000843 0.000001319 39 1 -0.000001118 0.000001610 0.000001369 40 1 0.000000459 -0.000000683 0.000002017 41 1 -0.000001449 0.000001995 0.000002303 42 1 0.000000949 -0.000001524 0.000003193 43 1 0.000001578 -0.000002093 -0.000002216 44 1 -0.000000576 0.000000686 0.000004243 45 1 0.000001059 -0.000001458 -0.000003031 46 1 -0.000000620 0.000000956 -0.000001434 47 1 0.000000605 -0.000000747 -0.000003592 48 1 -0.000001132 0.000001679 -0.000002014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004243 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000052 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 7.78D-11 DEPred=-1.03D-11 R=-7.58D+00 Trust test=-7.58D+00 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-4.62669288D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 -0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 -0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 -0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00001 -0.00001 3.12621 D5 -2.85312 -0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 -0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 0.00000 0.00000 0.00001 0.00001 3.00617 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01163 0.00000 0.00000 0.00001 0.00001 -1.01163 D11 1.06832 0.00000 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0.00000 0.00000 0.00784 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000346 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.801736D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632953 2.627156 2 9 0 -3.562637 -1.018285 1.751381 3 9 0 -6.953627 -0.906242 -1.480861 4 8 0 -0.769911 0.275683 -1.203509 5 7 0 -2.138917 1.986192 0.764053 6 7 0 1.556358 -1.068375 0.257618 7 7 0 -1.855362 2.696703 -0.349289 8 7 0 -3.726513 3.486175 0.631530 9 7 0 8.613703 0.927827 -1.745935 10 6 0 -1.497852 -0.216123 -0.101710 11 6 0 -0.873065 -1.582491 0.305145 12 6 0 -1.381952 0.793742 1.068161 13 6 0 -2.971754 -0.418655 -0.466329 14 6 0 -0.802281 -2.536210 -0.888769 15 6 0 0.489344 -1.405890 0.914313 16 6 0 -3.934341 -0.803521 0.467710 17 6 0 -3.417788 -0.208127 -1.772173 18 6 0 2.655952 -0.964164 1.077937 19 6 0 -5.274490 -0.974033 0.158780 20 6 0 -4.752342 -0.368051 -2.134213 21 6 0 -3.261046 2.458907 1.325324 22 6 0 2.411908 -1.233612 2.402321 23 6 0 -5.660347 -0.748612 -1.156053 24 6 0 3.943094 -0.572115 0.491574 25 6 0 -2.836232 3.584664 -0.383345 26 6 0 5.139612 -0.645071 1.221748 27 6 0 3.982962 -0.109244 -0.832929 28 6 0 6.342527 -0.258842 0.652481 29 6 0 5.180492 0.278144 -1.414047 30 6 0 6.367923 0.206304 -0.671315 31 6 0 7.605655 0.603792 -1.263592 32 1 0 -1.531028 -2.008848 1.069248 33 1 0 -0.331459 1.063774 1.198709 34 1 0 -1.765576 0.383502 2.000901 35 1 0 -0.133813 -2.135232 -1.652076 36 1 0 -1.794031 -2.674833 -1.327275 37 1 0 -0.424472 -3.511229 -0.570275 38 1 0 -0.985476 1.225328 -1.277978 39 1 0 -2.686384 0.083292 -2.517778 40 1 0 -5.988714 -1.269626 0.918554 41 1 0 -5.088787 -0.202670 -3.151969 42 1 0 -3.687153 2.036053 2.224039 43 1 0 3.095209 -1.209259 3.239878 44 1 0 -2.900692 4.328092 -1.165769 45 1 0 5.137247 -1.017508 2.241123 46 1 0 3.057511 -0.055897 -1.396226 47 1 0 7.264158 -0.319614 1.222238 48 1 0 5.204148 0.637979 -2.437727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771106 4.686017 0.000000 4 O 4.545672 4.266737 6.301763 0.000000 5 N 4.998373 3.468239 6.048739 2.944710 0.000000 6 N 2.562171 5.332724 8.687257 3.058252 4.820986 7 N 5.869828 4.596601 6.344601 2.787335 1.350837 8 N 7.094596 4.644468 5.845493 4.734567 2.188144 9 N 9.345229 12.817248 15.677239 9.421875 11.092295 10 C 3.815798 2.888035 5.669550 1.409160 2.451672 11 C 2.840280 3.105435 6.373410 2.395722 3.814246 12 C 3.593766 2.916440 6.358539 2.409037 1.444788 13 C 4.998387 2.372117 4.137913 2.423562 2.826791 14 C 3.952729 4.110237 6.391121 2.829638 4.997053 15 C 1.749183 4.155655 7.834814 2.983048 4.293780 16 C 5.235003 1.353550 3.594936 3.737817 3.330745 17 C 6.233258 3.618394 3.615851 2.751128 3.589289 18 C 2.536736 6.255183 9.944587 4.298692 5.638607 19 C 6.554716 2.338541 2.347876 4.869174 4.354435 20 C 7.394376 4.115343 2.358425 4.140092 4.557675 21 C 5.884019 3.516156 5.730101 4.167399 1.340768 22 C 1.712529 6.013757 10.143940 5.040233 5.810427 23 C 7.505943 3.595314 1.342728 4.996779 4.854527 24 C 3.975736 7.623790 11.078838 5.079811 6.603789 25 C 7.016605 5.125609 6.190777 3.986440 2.087555 26 C 4.702764 8.726336 12.394302 6.453845 7.753064 27 C 4.966842 8.027520 10.984716 4.782813 6.664728 28 C 6.077138 9.994829 13.481764 7.370019 8.774252 29 C 6.285549 9.388449 12.191967 5.954126 7.825298 30 C 6.759510 10.294906 13.392416 7.157982 8.808780 31 C 8.184057 11.681265 14.638992 8.382206 10.048834 32 H 2.797429 2.360923 6.092895 3.311163 4.052532 33 H 3.241619 3.883417 7.410409 2.565926 2.075255 34 H 3.293342 2.292749 6.379810 3.357263 2.058590 35 H 4.400716 4.958621 6.931781 2.533446 5.181144 36 H 4.822396 3.917938 5.456458 3.125650 5.120327 37 H 3.893432 4.631731 7.088369 3.854999 5.911124 38 H 5.145187 4.566462 6.340629 0.976647 2.465610 39 H 6.426980 4.495221 4.501526 2.331778 3.832906 40 H 6.972896 2.577328 2.611570 5.841835 5.044320 41 H 8.347083 5.199731 2.601008 4.762143 5.369178 42 H 5.780798 3.093201 5.749195 4.832938 2.128633 43 H 2.449401 6.824881 11.106588 6.073540 6.613371 44 H 7.958295 6.126311 6.627504 4.578610 3.128740 45 H 4.435313 8.713657 12.651275 6.959335 8.009151 46 H 4.893345 7.393239 10.047543 3.846589 5.986635 47 H 6.780769 10.862211 14.484346 8.413375 9.692496 48 H 7.109451 9.856386 12.292749 6.110968 8.123403 6 7 8 9 10 6 N 0.000000 7 N 5.117028 0.000000 8 N 6.985160 2.255322 0.000000 9 N 7.602971 10.708916 12.824914 0.000000 10 C 3.191183 2.945108 4.383101 10.308038 0.000000 11 C 2.483680 4.438996 5.825810 10.025337 1.556551 12 C 3.571852 2.419616 3.596777 10.385097 1.549792 13 C 4.631418 3.311417 4.125852 11.733423 1.531781 14 C 3.005315 5.365016 6.865243 10.069511 2.546780 15 C 1.297569 4.891380 6.464187 8.861623 2.529189 16 C 5.501096 4.152253 4.297850 12.858896 2.570166 17 C 5.440791 3.592188 4.418254 12.085027 2.544930 18 C 1.375823 5.982548 7.793629 6.859204 4.382376 19 C 6.832214 5.042110 4.744805 14.146622 3.860735 20 C 6.783141 4.579428 4.853526 13.434330 3.840034 21 C 6.065402 2.199277 1.324118 12.360684 3.507287 22 C 2.314956 6.420929 7.943066 7.768018 4.753071 23 C 7.360811 5.196054 4.986842 14.384260 4.326841 24 C 2.448983 6.709271 8.678259 5.391740 5.484762 25 C 6.430898 1.323533 1.353614 11.832855 4.039376 26 C 3.734762 7.909822 9.799170 4.832231 6.781701 27 C 2.828008 6.495635 8.631784 4.832480 5.530409 28 C 4.870182 8.771783 10.742958 3.509818 7.876685 29 C 4.212116 7.515742 9.685586 3.509869 6.823988 30 C 5.063485 8.598152 10.693577 2.592090 7.897678 31 C 6.457880 9.732784 11.845576 1.163535 9.213907 32 H 3.327940 4.925408 5.933551 10.929999 2.141519 33 H 2.999261 2.717542 4.209051 9.418351 2.165571 34 H 4.022714 3.298841 3.917529 11.048281 2.202770 35 H 2.764380 5.292314 7.051423 9.268775 2.819082 36 H 4.039517 5.460185 6.747549 11.021586 2.763148 37 H 3.252173 6.374535 7.830164 10.137850 3.497059 38 H 3.752338 1.945280 4.033725 9.615182 1.929745 39 H 5.199040 3.496121 4.751802 11.357859 2.709178 40 H 7.576638 5.867179 5.274237 15.005295 4.724261 41 H 7.518821 5.168792 5.456943 13.820752 4.711589 42 H 6.403022 3.227062 2.154179 12.973046 3.908253 43 H 3.358837 7.255812 8.682538 7.738168 5.766172 44 H 7.142351 2.102566 2.149671 12.019971 4.873404 45 H 4.093854 8.330797 10.071752 5.636196 7.082063 46 H 2.452299 5.727933 7.917137 5.653431 4.738436 47 H 5.836961 9.733114 11.645935 3.491050 8.862075 48 H 4.845915 7.644384 9.863532 3.491082 7.148655 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905659 3.060900 0.000000 15 C 1.502808 2.892023 3.854867 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827799 4.486791 17 C 3.560863 3.635363 1.395886 3.611268 4.890555 18 C 3.665173 4.403976 5.861178 4.277690 2.217225 19 C 4.445693 4.370795 2.449857 4.851640 5.829160 20 C 4.740688 4.792128 2.440265 4.674936 6.151902 21 C 4.803761 2.523867 3.402069 5.991572 5.401019 22 C 3.912916 4.503723 6.154439 4.781113 2.437232 23 C 5.074300 5.062672 2.795197 5.183411 6.522049 24 C 4.924530 5.527579 6.982567 5.318045 3.578027 25 C 5.570236 3.465695 4.006472 6.469738 6.135878 26 C 6.153958 6.680163 8.288252 6.583068 4.722113 27 C 5.200641 5.762971 6.971241 5.365802 4.115764 28 C 7.344212 7.806939 9.382595 7.655725 5.970262 29 C 6.562250 7.035117 8.236675 6.632502 5.501282 30 C 7.522311 7.964385 9.362807 7.679876 6.298498 31 C 8.895474 9.287101 10.656576 8.982956 7.708695 32 H 1.094783 2.806552 2.638636 2.154765 2.114111 33 H 2.845085 1.092472 3.455590 4.187974 2.617983 34 H 2.745413 1.088793 2.861040 4.219342 3.076891 35 H 2.163962 4.187652 3.522292 1.090995 2.739821 36 H 2.169374 4.235438 2.686745 1.093193 3.442199 37 H 2.165093 4.704680 4.007925 1.093087 2.733407 38 H 3.225331 2.418228 2.703101 3.786055 3.728879 39 H 3.745911 3.881396 2.131157 3.614597 4.907358 40 H 5.161784 5.049963 3.426966 5.636465 6.479492 41 H 5.623864 5.704643 3.426534 5.379741 7.006991 42 H 4.969417 2.862401 3.711532 6.238401 5.568256 43 H 4.949662 5.364079 7.153255 5.830690 3.498206 44 H 6.419489 4.448443 4.798528 7.183224 6.978369 45 H 6.339642 6.867053 8.569995 6.883361 4.849151 46 H 4.546930 5.148196 6.111329 4.616000 3.708983 47 H 8.285548 8.718860 10.374727 8.627693 6.868254 48 H 7.027542 7.462722 8.476335 6.967922 6.135385 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620434 6.751670 0.000000 19 C 1.385825 2.786133 7.983537 0.000000 20 C 2.762022 1.392007 8.096671 2.428512 0.000000 21 C 3.439806 4.090492 6.840284 4.147271 4.709995 22 C 6.648502 7.243161 1.373373 8.011340 8.523838 23 C 2.370384 2.387634 8.613826 1.388700 1.387839 24 C 7.880869 7.709710 1.467739 9.232342 9.085538 25 C 4.602858 4.080725 7.279510 5.198146 4.728739 26 C 9.106608 9.076541 2.508200 10.473378 10.449401 27 C 8.053407 7.460768 2.478558 9.350495 8.835489 28 C 10.292950 10.057100 3.777476 11.649477 11.440005 29 C 9.369695 8.619463 3.758539 10.646519 9.979850 30 C 10.414114 9.856155 4.267154 11.731497 11.230772 31 C 11.753700 11.064998 5.695683 13.054149 12.426688 32 H 2.755100 3.856959 4.315350 3.989148 4.830242 33 H 4.123337 4.468703 3.612720 5.446803 5.718628 34 H 2.909165 4.161241 4.713595 4.189127 5.156043 35 H 4.550930 3.809547 4.075188 5.572625 4.968521 36 H 3.362248 2.986497 5.339829 4.149058 3.837187 37 H 4.552831 4.616815 4.323558 5.521916 5.572785 38 H 3.982394 2.866211 4.858416 5.029623 4.178669 39 H 3.355141 1.084345 6.524330 3.870426 2.149190 40 H 2.154289 3.869942 8.651529 1.083857 3.414797 41 H 3.846536 2.167049 8.857367 3.404489 1.084607 42 H 3.347981 4.591145 7.109841 3.980647 5.090060 43 H 7.567305 8.279013 2.219687 8.921903 9.548432 44 H 5.483624 4.605692 7.994904 5.958345 5.140063 45 H 9.245782 9.484211 2.740925 10.618018 10.833713 46 H 7.274558 6.487990 2.666023 8.525448 7.850852 47 H 11.234316 11.094274 4.655301 12.600671 12.476554 48 H 9.696982 8.688880 4.628180 10.915232 10.011789 21 22 23 24 25 21 C 0.000000 22 C 6.853979 0.000000 23 C 4.711906 8.835075 0.000000 24 C 7.860144 2.536348 9.745353 0.000000 25 C 2.089819 7.649751 5.229722 8.000222 0.000000 26 C 8.956365 3.029934 11.059104 1.403614 9.169573 27 C 7.983052 3.768190 9.669881 1.403619 7.768429 28 C 10.003374 4.411562 12.148236 2.425141 10.004753 29 C 9.138897 4.951276 10.892409 2.426002 8.732885 30 C 10.088500 5.212547 12.075848 2.799650 9.808808 31 C 11.323831 6.617400 13.335193 4.228205 10.894652 32 H 4.797851 4.233771 4.857101 5.688929 5.924606 33 H 3.247293 3.775278 6.101368 4.631196 3.889945 34 H 2.645779 4.497506 5.139775 5.981653 4.132599 35 H 6.304809 4.871525 5.719382 4.864128 6.452128 36 H 5.961854 5.803182 4.322967 6.375283 6.415488 37 H 6.876189 4.697757 5.948913 5.370433 7.496881 38 H 3.671120 5.579714 5.075995 5.536507 3.129239 39 H 4.554472 7.206538 3.375028 7.309975 4.103397 40 H 4.637628 8.530727 2.164087 9.965422 5.932724 41 H 5.520034 9.390069 2.146721 9.746115 5.204150 42 H 1.080769 6.922502 4.803424 8.247705 3.149716 43 H 7.584388 1.081201 9.807964 2.945851 8.443426 44 H 3.135163 8.478652 5.778297 8.578824 1.081215 45 H 9.135397 2.738641 11.322594 2.164555 9.573097 46 H 7.324974 4.028992 8.748634 2.148145 7.001130 47 H 10.886263 5.076644 13.148503 3.409852 10.947107 48 H 9.441178 5.892836 11.027356 3.411068 8.806313 26 27 28 29 30 26 C 0.000000 27 C 2.417985 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430889 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451728 2.451551 1.428555 32 H 6.810329 6.134399 8.076452 7.512761 8.386291 33 H 5.731780 4.910983 6.825669 6.150229 7.008136 34 H 7.024718 6.427992 8.244523 7.740854 8.563057 35 H 6.187767 4.660844 7.125644 5.841479 6.979775 36 H 7.661126 6.340368 8.715504 7.574402 8.680364 37 H 6.510395 5.573864 7.606933 6.818132 7.743829 38 H 6.874862 5.163770 7.721985 6.239778 7.448417 39 H 8.704067 6.881567 9.575428 7.946315 9.241484 40 H 11.149961 10.190608 12.375458 11.514676 12.545618 41 H 11.133070 9.363936 12.047901 10.426391 11.729326 42 H 9.279267 8.531003 10.408209 9.744795 10.622411 43 H 2.927583 4.311137 4.259459 5.312231 5.292628 44 H 9.750850 8.196672 10.477743 9.042635 10.155828 45 H 1.085283 3.406921 2.133555 3.878254 3.390365 46 H 3.396477 1.084716 3.876818 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413148 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785040 0.000000 33 H 8.322998 3.301019 0.000000 34 H 9.925997 2.578047 1.778475 0.000000 35 H 8.219036 3.061664 4.289485 4.727675 0.000000 36 H 9.955277 2.501205 4.743089 4.520064 1.775665 37 H 9.049698 2.483878 4.905977 4.855763 1.774301 38 H 8.613597 4.033235 2.566675 3.473943 3.486924 39 H 10.381232 4.310296 4.507693 4.621307 3.490975 40 H 13.895263 4.521075 6.125992 4.662532 6.452695 41 H 12.859440 5.808493 6.569965 6.159496 5.525960 42 H 11.905564 4.726906 3.641059 2.544244 6.711938 43 H 6.626653 5.172335 4.590763 5.263001 5.934242 44 H 11.147346 6.857702 4.779905 5.184215 7.047459 45 H 4.583086 6.842655 5.943493 7.047659 6.647584 46 H 4.597651 5.563027 4.412762 5.915717 3.817544 47 H 2.673696 8.957244 7.720603 9.090477 8.141752 48 H 2.673387 8.041589 6.636860 8.266996 6.066447 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983396 4.821881 0.000000 39 H 3.133823 4.672215 2.394668 0.000000 40 H 4.961221 6.180791 6.006824 4.954205 0.000000 41 H 4.505165 6.274355 4.731615 2.501102 4.303187 42 H 6.195820 7.016097 4.496717 5.224906 4.234264 43 H 6.849194 5.674900 6.556693 8.261241 9.376025 44 H 7.091667 8.242647 3.647985 4.460065 6.724189 45 H 7.970119 6.712326 7.409596 9.223237 11.207129 46 H 5.513714 4.974507 4.242789 5.854023 9.416237 47 H 9.700405 8.515547 8.757533 10.637826 13.290348 48 H 7.821913 7.237725 6.324669 7.910410 11.839921 41 42 43 44 45 41 H 0.000000 42 H 5.989818 0.000000 43 H 10.432963 7.587121 0.000000 44 H 5.409302 4.166864 9.274848 0.000000 45 H 11.589700 9.337803 2.281272 10.236738 0.000000 46 H 8.334647 7.935557 4.777565 7.400855 4.298872 47 H 13.105060 11.246510 4.716193 11.429257 2.459458 48 H 10.351876 10.136168 6.332070 8.995735 4.963541 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484801 4.307664 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865689 0.0628047 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1775862092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1233273624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2065 125. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001354 -0.000001640 -0.000001127 2 9 0.000000884 -0.000001213 0.000001074 3 9 -0.000000696 0.000000894 0.000002651 4 8 -0.000000438 0.000000783 0.000000756 5 7 0.000000134 -0.000000353 0.000002673 6 7 0.000000090 -0.000000164 -0.000001457 7 7 -0.000000156 0.000000212 0.000002734 8 7 0.000000312 -0.000000758 0.000004376 9 7 -0.000000841 0.000001208 -0.000003368 10 6 -0.000000272 0.000000154 0.000000362 11 6 0.000000131 -0.000000452 -0.000000705 12 6 0.000000470 -0.000000826 0.000001240 13 6 -0.000000382 0.000000129 0.000001372 14 6 -0.000000418 0.000000721 -0.000001203 15 6 0.000000513 -0.000000640 -0.000001368 16 6 0.000000348 -0.000000244 0.000000878 17 6 -0.000000638 0.000001104 0.000001690 18 6 0.000000691 -0.000000618 -0.000001794 19 6 0.000000144 -0.000000181 0.000001876 20 6 -0.000000885 0.000001398 0.000001910 21 6 0.000000499 -0.000000980 0.000003064 22 6 0.000001023 -0.000001617 -0.000001990 23 6 -0.000000648 0.000000562 0.000002434 24 6 0.000000178 -0.000000272 -0.000002210 25 6 -0.000000088 0.000000396 0.000003289 26 6 0.000000433 -0.000000766 -0.000002783 27 6 -0.000000367 0.000000470 -0.000001746 28 6 0.000000388 -0.000000323 -0.000003152 29 6 -0.000000714 0.000000990 -0.000002324 30 6 -0.000000370 0.000000446 -0.000002701 31 6 -0.000000404 0.000000934 -0.000003234 32 1 0.000000531 -0.000000727 -0.000000578 33 1 0.000000611 -0.000000841 0.000000867 34 1 0.000001018 -0.000001280 0.000001118 35 1 -0.000000749 0.000001051 -0.000001318 36 1 -0.000000560 0.000000843 -0.000000874 37 1 -0.000000202 0.000000339 -0.000002085 38 1 -0.000000600 0.000000777 0.000001259 39 1 -0.000001243 0.000001612 0.000001297 40 1 0.000000451 -0.000000682 0.000001969 41 1 -0.000001477 0.000002014 0.000002242 42 1 0.000001143 -0.000001518 0.000002964 43 1 0.000001472 -0.000002143 -0.000002212 44 1 -0.000000608 0.000000781 0.000004216 45 1 0.000001108 -0.000001390 -0.000003081 46 1 -0.000000659 0.000000917 -0.000001454 47 1 0.000000600 -0.000000722 -0.000003577 48 1 -0.000001111 0.000001612 -0.000001971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004376 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000073 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= -2.14D-11 DEPred=-2.80D-11 R= 7.63D-01 Trust test= 7.63D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-9.44904496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41237 0.58763 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 -0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 -0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 -0.00000 0.00000 -0.00000 2.65198 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65021 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 0.000202 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.739038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632916 2.627160 2 9 0 -3.562643 -1.018304 1.751370 3 9 0 -6.953615 -0.906257 -1.480891 4 8 0 -0.769908 0.275712 -1.203489 5 7 0 -2.138941 1.986192 0.764080 6 7 0 1.556365 -1.068367 0.257617 7 7 0 -1.855383 2.696718 -0.349252 8 7 0 -3.726557 3.486154 0.631552 9 7 0 8.613723 0.927759 -1.745961 10 6 0 -1.497854 -0.216109 -0.101700 11 6 0 -0.873059 -1.582477 0.305145 12 6 0 -1.381968 0.793746 1.068181 13 6 0 -2.971752 -0.418648 -0.466330 14 6 0 -0.802271 -2.536186 -0.888776 15 6 0 0.489348 -1.405872 0.914314 16 6 0 -3.934341 -0.803531 0.467699 17 6 0 -3.417780 -0.208111 -1.772175 18 6 0 2.655958 -0.964149 1.077937 19 6 0 -5.274487 -0.974050 0.158760 20 6 0 -4.752331 -0.368041 -2.134224 21 6 0 -3.261085 2.458886 1.325341 22 6 0 2.411910 -1.233581 2.402324 23 6 0 -5.660339 -0.748620 -1.156073 24 6 0 3.943102 -0.572114 0.491570 25 6 0 -2.836265 3.584666 -0.383312 26 6 0 5.139615 -0.645036 1.221756 27 6 0 3.982978 -0.109294 -0.832950 28 6 0 6.342532 -0.258824 0.652484 29 6 0 5.180511 0.278077 -1.414074 30 6 0 6.367937 0.206271 -0.671330 31 6 0 7.605673 0.603740 -1.263613 32 1 0 -1.531020 -2.008843 1.069244 33 1 0 -0.331478 1.063786 1.198736 34 1 0 -1.765592 0.383495 2.000916 35 1 0 -0.133808 -2.135198 -1.652083 36 1 0 -1.794021 -2.674814 -1.327280 37 1 0 -0.424453 -3.511205 -0.570291 38 1 0 -0.985480 1.225356 -1.277952 39 1 0 -2.686374 0.083322 -2.517773 40 1 0 -5.988713 -1.269657 0.918527 41 1 0 -5.088771 -0.202653 -3.151980 42 1 0 -3.687196 2.036016 2.224046 43 1 0 3.095208 -1.209222 3.239882 44 1 0 -2.900726 4.328102 -1.165728 45 1 0 5.137244 -1.017431 2.241146 46 1 0 3.057532 -0.055973 -1.396256 47 1 0 7.264159 -0.319568 1.222251 48 1 0 5.204174 0.637872 -2.437767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545655 4.266736 6.301764 0.000000 5 N 4.998353 3.468237 6.048739 2.944710 0.000000 6 N 2.562172 5.332734 8.687257 3.058255 4.821008 7 N 5.869805 4.596601 6.344604 2.787337 1.350837 8 N 7.094577 4.644459 5.845476 4.734563 2.188144 9 N 9.345231 12.817269 15.677241 9.421889 11.092356 10 C 3.815787 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395721 3.814246 12 C 3.593746 2.916439 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952739 4.110231 6.391111 2.829641 4.997052 15 C 1.749184 4.155660 7.834815 2.983042 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233252 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255193 9.944588 4.298688 5.638623 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394373 4.115342 2.358425 4.140094 4.557674 21 C 5.884002 3.516147 5.730087 4.167395 1.340768 22 C 1.712529 6.013765 10.143941 5.040220 5.810423 23 C 7.505944 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623804 11.078839 5.079813 6.603819 25 C 7.016584 5.125605 6.190770 3.986439 2.087555 26 C 4.702765 8.726346 12.394303 6.453840 7.753077 27 C 4.966843 8.027541 10.984719 4.782830 6.664793 28 C 6.077139 9.994842 13.481765 7.370018 8.774277 29 C 6.285550 9.388471 12.191969 5.954145 7.825368 30 C 6.759511 10.294925 13.392417 7.157992 8.808830 31 C 8.184059 11.681286 14.638994 8.382218 10.048891 32 H 2.797432 2.360923 6.092899 3.311163 4.052530 33 H 3.241594 3.883418 7.410409 2.565924 2.075255 34 H 3.293326 2.292751 6.379814 3.357263 2.058590 35 H 4.400726 4.958614 6.931765 2.533446 5.181144 36 H 4.822403 3.917926 5.456446 3.125658 5.120326 37 H 3.893450 4.631727 7.088363 3.854999 5.911124 38 H 5.145167 4.566462 6.340630 0.976646 2.465611 39 H 6.426973 4.495221 4.501525 2.331780 3.832905 40 H 6.972900 2.577328 2.611570 5.841835 5.044319 41 H 8.347079 5.199730 2.601008 4.762145 5.369177 42 H 5.780784 3.093187 5.749175 4.832932 2.128633 43 H 2.449400 6.824889 11.106590 6.073525 6.613364 44 H 7.958273 6.126308 6.627499 4.578610 3.128740 45 H 4.435313 8.713663 12.651276 6.959323 8.009141 46 H 4.893346 7.393264 10.047547 3.846618 5.986720 47 H 6.780769 10.862221 14.484346 8.413371 9.692509 48 H 7.109452 9.856413 12.292752 6.110995 8.123492 6 7 8 9 10 6 N 0.000000 7 N 5.117048 0.000000 8 N 6.985181 2.255322 0.000000 9 N 7.602970 10.708978 12.824994 0.000000 10 C 3.191192 2.945110 4.383095 10.308057 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556551 12 C 3.571873 2.419616 3.596777 10.385143 1.549792 13 C 4.631422 3.311419 4.125840 11.733435 1.531781 14 C 3.005307 5.365019 6.865234 10.069490 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501102 4.152255 4.297838 12.858911 2.570165 17 C 5.440792 3.592190 4.418239 12.085031 2.544930 18 C 1.375824 5.982559 7.793648 6.859204 4.382381 19 C 6.832218 5.042112 4.744791 14.146634 3.860735 20 C 6.783141 4.579431 4.853509 13.434331 3.840033 21 C 6.065424 2.199277 1.324117 12.360757 3.507281 22 C 2.314956 6.420920 7.943066 7.768021 4.753066 23 C 7.360812 5.196057 4.986825 14.384264 4.326840 24 C 2.448983 6.709298 8.678295 5.391741 5.484771 25 C 6.430918 1.323533 1.353615 11.832929 4.039373 26 C 3.734763 7.909828 9.799187 4.832231 6.781704 27 C 2.828005 6.495701 8.631857 4.832480 5.530431 28 C 4.870183 8.771803 10.742991 3.509818 7.876692 29 C 4.212114 7.515815 9.685670 3.509869 6.824010 30 C 5.063484 8.598201 10.693641 2.592091 7.897693 31 C 6.457880 9.732841 11.845649 1.163535 9.213924 32 H 3.327939 4.925409 5.933544 10.929997 2.141520 33 H 2.999288 2.717540 4.209053 9.418406 2.165571 34 H 4.022734 3.298842 3.917529 11.048326 2.202771 35 H 2.764374 5.292315 7.051413 9.268756 2.819080 36 H 4.039511 5.460189 6.747537 11.021568 2.763150 37 H 3.252157 6.374537 7.830156 10.137812 3.497059 38 H 3.752347 1.945283 4.033723 9.615212 1.929745 39 H 5.199039 3.496122 4.751789 11.357860 2.709179 40 H 7.576643 5.867181 5.274224 15.005308 4.724261 41 H 7.518818 5.168794 5.456925 13.820748 4.711589 42 H 6.403043 3.227062 2.154179 12.973118 3.908245 43 H 3.358837 7.255799 8.682536 7.738173 5.766166 44 H 7.142370 2.102566 2.149672 12.020048 4.873402 45 H 4.093859 8.330780 10.071745 5.636195 7.082060 46 H 2.452293 5.728024 7.917230 5.653431 4.738466 47 H 5.836963 9.733122 11.645956 3.491050 8.862078 48 H 4.845912 7.644481 9.863639 3.491083 7.148683 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163009 3.070257 1.395394 3.827792 4.486793 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403991 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851631 5.829162 20 C 4.740688 4.792128 2.440265 4.674930 6.151900 21 C 4.803756 2.523866 3.402058 5.991563 5.401023 22 C 3.912916 4.503721 6.154437 4.781117 2.437232 23 C 5.074299 5.062672 2.795197 5.183403 6.522050 24 C 4.924530 5.527605 6.982573 5.318035 3.578027 25 C 5.570235 3.465695 4.006467 6.469734 6.135879 26 C 6.153960 6.680174 8.288254 6.583070 4.722115 27 C 5.200638 5.763023 6.971254 5.365774 4.115762 28 C 7.344213 7.806959 9.382600 7.655722 5.970263 29 C 6.562247 7.035171 8.236688 6.632473 5.501280 30 C 7.522310 7.964424 9.362817 7.679859 6.298498 31 C 8.895473 9.287144 10.656587 8.982937 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617988 34 H 2.745414 1.088793 2.861042 4.219342 3.076897 35 H 2.163962 4.187654 3.522283 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728875 39 H 3.745912 3.881397 2.131157 3.614595 4.907355 40 H 5.161783 5.049963 3.426966 5.636455 6.479495 41 H 5.623864 5.704643 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711517 6.238388 5.568260 43 H 4.949662 5.364073 7.153253 5.830695 3.498206 44 H 6.419489 4.448443 4.798524 7.183221 6.978369 45 H 6.339647 6.867047 8.569993 6.883376 4.849155 46 H 4.546925 5.148265 6.111347 4.615958 3.708979 47 H 8.285551 8.718872 10.374729 8.627695 6.868256 48 H 7.027537 7.462790 8.476353 6.967883 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620440 6.751668 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090480 6.840305 4.147258 4.709981 22 C 6.648505 7.243156 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880878 7.709710 1.467739 9.232349 9.085537 25 C 4.602854 4.080718 7.279524 5.198141 4.728731 26 C 9.106613 9.076538 2.508201 10.473382 10.449398 27 C 8.053422 7.460773 2.478558 9.350506 8.835490 28 C 10.292958 10.057099 3.777476 11.649483 11.440002 29 C 9.369711 8.619468 3.758539 10.646531 9.979851 30 C 10.414126 9.856157 4.267155 11.731507 11.230772 31 C 11.753714 11.065001 5.695684 13.054160 12.426688 32 H 2.755102 3.856963 4.315350 3.989151 4.830247 33 H 4.123337 4.468702 3.612739 5.446804 5.718627 34 H 2.909168 4.161243 4.713612 4.189131 5.156045 35 H 4.550919 3.809535 4.075188 5.572611 4.968506 36 H 3.362236 2.986495 5.339827 4.149044 3.837181 37 H 4.552827 4.616813 4.323549 5.521910 5.572781 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651536 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347963 4.591129 7.109863 3.980628 5.090041 43 H 7.567308 8.279007 2.219687 8.921907 9.548428 44 H 5.483620 4.605686 7.994916 5.958341 5.140057 45 H 9.245784 9.484207 2.740926 10.618020 10.833709 46 H 7.274577 6.487999 2.666022 8.525461 7.850856 47 H 11.234322 11.094271 4.655302 12.600675 12.476550 48 H 9.697001 8.688889 4.628180 10.915246 10.011792 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711892 8.835076 0.000000 24 C 7.860180 2.536349 9.745355 0.000000 25 C 2.089819 7.649745 5.229716 8.000253 0.000000 26 C 8.956384 3.029934 11.059105 1.403614 9.169584 27 C 7.983121 3.768193 9.669887 1.403619 7.768500 28 C 10.003406 4.411562 12.148238 2.425141 10.004779 29 C 9.138975 4.951278 10.892414 2.426003 8.732966 30 C 10.088559 5.212549 12.075852 2.799651 9.808865 31 C 11.323898 6.617402 13.335198 4.228206 10.894719 32 H 4.797844 4.233772 4.857105 5.688929 5.924604 33 H 3.247296 3.775273 6.101369 4.631229 3.889945 34 H 2.645779 4.497508 5.139778 5.981680 4.132600 35 H 6.304801 4.871530 5.719367 4.864121 6.452123 36 H 5.961841 5.803185 4.322956 6.375276 6.415485 37 H 6.876182 4.697761 5.948908 5.370414 7.496878 38 H 3.671118 5.579700 5.075996 5.536517 3.129238 39 H 4.554461 7.206530 3.375028 7.309972 4.103389 40 H 4.637616 8.530734 2.164087 9.965430 5.932720 41 H 5.520020 9.390064 2.146722 9.746111 5.204142 42 H 1.080769 6.922509 4.803405 8.247742 3.149717 43 H 7.584388 1.081201 9.807965 2.945853 8.443416 44 H 3.135163 8.478644 5.778292 8.578853 1.081215 45 H 9.135393 2.738639 11.322594 2.164555 9.573083 46 H 7.325061 4.028994 8.748641 2.148144 7.001225 47 H 10.886285 5.076644 13.148504 3.409853 10.947120 48 H 9.441275 5.892839 11.027363 3.411068 8.806420 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428556 32 H 6.810331 6.134396 8.076452 7.512758 8.386290 33 H 5.731793 4.911048 6.825694 6.150295 7.008184 34 H 7.024731 6.428040 8.244545 7.740906 8.563095 35 H 6.187772 4.660815 7.125643 5.841450 6.979759 36 H 7.661129 6.340345 8.715502 7.574378 8.680350 37 H 6.510393 5.573818 7.606921 6.818083 7.743797 38 H 6.874859 5.163806 7.721990 6.239816 7.448440 39 H 8.704062 6.881569 9.575424 7.946318 9.241484 40 H 11.149968 10.190620 12.375467 11.514690 12.545629 41 H 11.133065 9.363933 12.047895 10.426388 11.729322 42 H 9.279289 8.531070 10.408244 9.744870 10.622470 43 H 2.927582 4.311142 4.259460 5.312237 5.292632 44 H 9.750859 8.196744 10.477767 9.042719 10.155887 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323050 3.301018 0.000000 34 H 9.926040 2.578045 1.778475 0.000000 35 H 8.219018 3.061664 4.289491 4.727677 0.000000 36 H 9.955260 2.501203 4.743092 4.520062 1.775665 37 H 9.049663 2.483879 4.905980 4.855764 1.774301 38 H 8.613624 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310301 4.507692 4.621309 3.490966 40 H 13.895275 4.521077 6.125992 4.662535 6.452682 41 H 12.859436 5.808498 6.569964 6.159499 5.525945 42 H 11.905632 4.726896 3.641063 2.544243 6.711927 43 H 6.626658 5.172335 4.590754 5.263000 5.934248 44 H 11.147415 6.857701 4.779904 5.184215 7.047454 45 H 4.583086 6.842660 5.943484 7.047655 6.647603 46 H 4.597652 5.563021 4.412848 5.915778 3.817496 47 H 2.673696 8.957245 7.720617 9.090491 8.141758 48 H 2.673387 8.041584 6.636942 8.267058 6.066405 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133829 4.672215 2.394669 0.000000 40 H 4.961206 6.180785 6.006825 4.954205 0.000000 41 H 4.505162 6.274352 4.731615 2.501101 4.303187 42 H 6.195801 7.016086 4.496713 5.224893 4.234246 43 H 6.849197 5.674906 6.556677 8.261232 9.376032 44 H 7.091666 8.242645 3.647985 4.460059 6.724186 45 H 7.970133 6.712344 7.409581 9.223230 11.207134 46 H 5.513678 4.974441 4.242846 5.854029 9.416252 47 H 9.700408 8.515545 8.757531 10.637820 13.290355 48 H 7.821879 7.237662 6.324723 7.910415 11.839936 41 42 43 44 45 41 H 0.000000 42 H 5.989800 0.000000 43 H 10.432957 7.587127 0.000000 44 H 5.409295 4.166864 9.274836 0.000000 45 H 11.589696 9.337803 2.281264 10.236722 0.000000 46 H 8.334646 7.935638 4.777571 7.400952 4.298872 47 H 13.105054 11.246535 4.716192 11.429268 2.459457 48 H 10.351873 10.136260 6.332077 8.995848 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1771982286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1229393393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2714 1552. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2799 2578. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001253 -0.000001736 -0.000001400 2 9 0.000000836 -0.000001198 0.000000991 3 9 -0.000000675 0.000000884 0.000002687 4 8 -0.000000558 0.000000776 0.000000582 5 7 0.000000439 -0.000000564 0.000002277 6 7 0.000000153 -0.000000158 -0.000001383 7 7 -0.000000231 0.000000183 0.000002701 8 7 0.000000293 -0.000000416 0.000003992 9 7 -0.000000788 0.000001243 -0.000003403 10 6 -0.000000029 0.000000044 0.000000573 11 6 0.000000174 -0.000000216 -0.000000578 12 6 0.000000483 -0.000000720 0.000001188 13 6 -0.000000200 0.000000258 0.000001153 14 6 -0.000000381 0.000000553 -0.000001262 15 6 0.000000444 -0.000000619 -0.000001140 16 6 0.000000256 -0.000000375 0.000001399 17 6 -0.000000831 0.000001113 0.000001471 18 6 0.000000524 -0.000000699 -0.000001828 19 6 0.000000096 -0.000000174 0.000001863 20 6 -0.000000986 0.000001337 0.000002010 21 6 0.000000586 -0.000000913 0.000003178 22 6 0.000001165 -0.000001561 -0.000001953 23 6 -0.000000525 0.000000691 0.000002154 24 6 0.000000219 -0.000000301 -0.000002198 25 6 -0.000000234 0.000000198 0.000003749 26 6 0.000000604 -0.000000762 -0.000002815 27 6 -0.000000361 0.000000582 -0.000001904 28 6 0.000000336 -0.000000363 -0.000003155 29 6 -0.000000628 0.000000977 -0.000002197 30 6 -0.000000284 0.000000496 -0.000002812 31 6 -0.000000691 0.000000860 -0.000003089 32 1 0.000000528 -0.000000733 -0.000000581 33 1 0.000000561 -0.000000808 0.000000883 34 1 0.000000938 -0.000001354 0.000001118 35 1 -0.000000734 0.000001074 -0.000001321 36 1 -0.000000588 0.000000839 -0.000000893 37 1 -0.000000219 0.000000356 -0.000002081 38 1 -0.000000602 0.000000810 0.000001291 39 1 -0.000001167 0.000001611 0.000001340 40 1 0.000000449 -0.000000682 0.000001999 41 1 -0.000001459 0.000002001 0.000002284 42 1 0.000001019 -0.000001533 0.000003125 43 1 0.000001533 -0.000002112 -0.000002213 44 1 -0.000000579 0.000000708 0.000004244 45 1 0.000001070 -0.000001437 -0.000003040 46 1 -0.000000642 0.000000939 -0.000001438 47 1 0.000000571 -0.000000742 -0.000003589 48 1 -0.000001138 0.000001645 -0.000001977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004244 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000014 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -4.09D-12 DEPred=-3.74D-11 R= 1.09D-01 Trust test= 1.09D-01 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.42361569D-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= 1.87190243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00784 D104 -3.12118 -0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.215459D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632929 2.627159 2 9 0 -3.562641 -1.018297 1.751374 3 9 0 -6.953619 -0.906252 -1.480880 4 8 0 -0.769909 0.275702 -1.203496 5 7 0 -2.138932 1.986192 0.764071 6 7 0 1.556362 -1.068370 0.257617 7 7 0 -1.855376 2.696713 -0.349265 8 7 0 -3.726542 3.486161 0.631544 9 7 0 8.613716 0.927783 -1.745951 10 6 0 -1.497854 -0.216113 -0.101703 11 6 0 -0.873061 -1.582482 0.305145 12 6 0 -1.381962 0.793745 1.068174 13 6 0 -2.971753 -0.418651 -0.466330 14 6 0 -0.802275 -2.536195 -0.888774 15 6 0 0.489347 -1.405878 0.914313 16 6 0 -3.934341 -0.803527 0.467703 17 6 0 -3.417783 -0.208116 -1.772174 18 6 0 2.655956 -0.964154 1.077937 19 6 0 -5.274488 -0.974044 0.158768 20 6 0 -4.752335 -0.368045 -2.134220 21 6 0 -3.261071 2.458893 1.325334 22 6 0 2.411909 -1.233592 2.402323 23 6 0 -5.660342 -0.748618 -1.156066 24 6 0 3.943099 -0.572114 0.491572 25 6 0 -2.836253 3.584666 -0.383323 26 6 0 5.139614 -0.645048 1.221753 27 6 0 3.982973 -0.109276 -0.832943 28 6 0 6.342530 -0.258830 0.652483 29 6 0 5.180504 0.278101 -1.414065 30 6 0 6.367932 0.206282 -0.671325 31 6 0 7.605666 0.603758 -1.263606 32 1 0 -1.531023 -2.008845 1.069245 33 1 0 -0.331471 1.063781 1.198726 34 1 0 -1.765586 0.383497 2.000911 35 1 0 -0.133810 -2.135210 -1.652081 36 1 0 -1.794024 -2.674821 -1.327279 37 1 0 -0.424460 -3.511213 -0.570285 38 1 0 -0.985478 1.225346 -1.277961 39 1 0 -2.686378 0.083311 -2.517775 40 1 0 -5.988713 -1.269646 0.918537 41 1 0 -5.088776 -0.202659 -3.151976 42 1 0 -3.687181 2.036029 2.224043 43 1 0 3.095208 -1.209235 3.239881 44 1 0 -2.900714 4.328098 -1.165742 45 1 0 5.137245 -1.017459 2.241138 46 1 0 3.057525 -0.055946 -1.396245 47 1 0 7.264159 -0.319585 1.222246 48 1 0 5.204165 0.637910 -2.437753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545661 4.266737 6.301764 0.000000 5 N 4.998360 3.468238 6.048739 2.944710 0.000000 6 N 2.562172 5.332730 8.687257 3.058254 4.821000 7 N 5.869813 4.596601 6.344604 2.787336 1.350837 8 N 7.094583 4.644462 5.845482 4.734564 2.188144 9 N 9.345230 12.817261 15.677241 9.421884 11.092334 10 C 3.815791 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395722 3.814246 12 C 3.593753 2.916439 6.358539 2.409037 1.444788 13 C 4.998384 2.372116 4.137913 2.423562 2.826791 14 C 3.952736 4.110233 6.391114 2.829640 4.997052 15 C 1.749183 4.155658 7.834814 2.983044 4.293782 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233254 3.618393 3.615851 2.751129 3.589288 18 C 2.536736 6.255189 9.944587 4.298689 5.638617 19 C 6.554717 2.338541 2.347876 4.869175 4.354435 20 C 7.394374 4.115342 2.358425 4.140093 4.557675 21 C 5.884008 3.516150 5.730092 4.167397 1.340768 22 C 1.712529 6.013762 10.143940 5.040224 5.810424 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623799 11.078839 5.079812 6.603809 25 C 7.016591 5.125606 6.190773 3.986439 2.087555 26 C 4.702765 8.726342 12.394302 6.453842 7.753072 27 C 4.966843 8.027534 10.984718 4.782824 6.664770 28 C 6.077139 9.994837 13.481764 7.370019 8.774268 29 C 6.285550 9.388463 12.191969 5.954138 7.825343 30 C 6.759510 10.294918 13.392417 7.157989 8.808812 31 C 8.184058 11.681278 14.638993 8.382213 10.048870 32 H 2.797431 2.360923 6.092897 3.311163 4.052531 33 H 3.241603 3.883417 7.410409 2.565924 2.075255 34 H 3.293331 2.292750 6.379813 3.357263 2.058590 35 H 4.400723 4.958616 6.931770 2.533446 5.181144 36 H 4.822400 3.917930 5.456450 3.125655 5.120327 37 H 3.893444 4.631729 7.088365 3.854999 5.911124 38 H 5.145174 4.566462 6.340630 0.976647 2.465611 39 H 6.426975 4.495221 4.501525 2.331780 3.832905 40 H 6.972898 2.577328 2.611570 5.841835 5.044320 41 H 8.347080 5.199730 2.601008 4.762144 5.369178 42 H 5.780789 3.093192 5.749182 4.832934 2.128633 43 H 2.449400 6.824886 11.106589 6.073530 6.613366 44 H 7.958280 6.126309 6.627501 4.578610 3.128740 45 H 4.435313 8.713661 12.651275 6.959327 8.009145 46 H 4.893346 7.393255 10.047546 3.846608 5.986690 47 H 6.780769 10.862217 14.484346 8.413373 9.692505 48 H 7.109452 9.856403 12.292751 6.110985 8.123460 6 7 8 9 10 6 N 0.000000 7 N 5.117041 0.000000 8 N 6.985174 2.255322 0.000000 9 N 7.602970 10.708956 12.824966 0.000000 10 C 3.191189 2.945109 4.383097 10.308050 0.000000 11 C 2.483680 4.438998 5.825807 10.025337 1.556551 12 C 3.571866 2.419616 3.596777 10.385127 1.549792 13 C 4.631421 3.311419 4.125844 11.733431 1.531781 14 C 3.005310 5.365018 6.865237 10.069497 2.546780 15 C 1.297568 4.891381 6.464188 8.861623 2.529189 16 C 5.501100 4.152254 4.297843 12.858905 2.570165 17 C 5.440791 3.592189 4.418244 12.085029 2.544930 18 C 1.375824 5.982555 7.793642 6.859204 4.382379 19 C 6.832217 5.042111 4.744796 14.146629 3.860735 20 C 6.783141 4.579430 4.853515 13.434331 3.840033 21 C 6.065416 2.199277 1.324118 12.360731 3.507283 22 C 2.314956 6.420923 7.943066 7.768020 4.753067 23 C 7.360812 5.196056 4.986831 14.384263 4.326840 24 C 2.448983 6.709288 8.678282 5.391741 5.484768 25 C 6.430911 1.323533 1.353615 11.832902 4.039374 26 C 3.734763 7.909826 9.799181 4.832231 6.781703 27 C 2.828006 6.495678 8.631831 4.832480 5.530423 28 C 4.870183 8.771796 10.742980 3.509818 7.876690 29 C 4.212115 7.515789 9.685640 3.509869 6.824002 30 C 5.063484 8.598183 10.693618 2.592090 7.897688 31 C 6.457880 9.732821 11.845623 1.163535 9.213918 32 H 3.327939 4.925409 5.933547 10.929998 2.141520 33 H 2.999278 2.717541 4.209053 9.418386 2.165571 34 H 4.022727 3.298842 3.917529 11.048309 2.202771 35 H 2.764376 5.292315 7.051416 9.268762 2.819081 36 H 4.039513 5.460188 6.747541 11.021575 2.763149 37 H 3.252163 6.374537 7.830159 10.137826 3.497059 38 H 3.752344 1.945282 4.033723 9.615201 1.929745 39 H 5.199040 3.496122 4.751793 11.357859 2.709178 40 H 7.576641 5.867180 5.274229 15.005304 4.724261 41 H 7.518819 5.168794 5.456932 13.820749 4.711589 42 H 6.403036 3.227062 2.154179 12.973093 3.908247 43 H 3.358837 7.255803 8.682536 7.738172 5.766168 44 H 7.142363 2.102566 2.149672 12.020020 4.873403 45 H 4.093857 8.330786 10.071748 5.636195 7.082061 46 H 2.452295 5.727992 7.917197 5.653431 4.738456 47 H 5.836962 9.733119 11.645949 3.491050 8.862077 48 H 4.845913 7.644446 9.863601 3.491083 7.148673 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060896 0.000000 15 C 1.502808 2.892026 3.854867 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827794 4.486792 17 C 3.560863 3.635364 1.395886 3.611264 4.890554 18 C 3.665174 4.403985 5.861180 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851634 5.829161 20 C 4.740688 4.792128 2.440265 4.674932 6.151901 21 C 4.803758 2.523866 3.402062 5.991566 5.401022 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074300 5.062672 2.795197 5.183405 6.522049 24 C 4.924530 5.527596 6.982571 5.318039 3.578027 25 C 5.570235 3.465695 4.006469 6.469736 6.135879 26 C 6.153959 6.680170 8.288254 6.583069 4.722115 27 C 5.200639 5.763004 6.971250 5.365784 4.115763 28 C 7.344213 7.806952 9.382598 7.655723 5.970262 29 C 6.562248 7.035152 8.236684 6.632483 5.501281 30 C 7.522310 7.964410 9.362813 7.679865 6.298498 31 C 8.895474 9.287129 10.656583 8.982944 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187976 2.617986 34 H 2.745414 1.088793 2.861041 4.219342 3.076895 35 H 2.163962 4.187653 3.522286 1.090995 2.739822 36 H 2.169374 4.235438 2.686741 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225331 2.418228 2.703101 3.786056 3.728876 39 H 3.745912 3.881397 2.131157 3.614596 4.907356 40 H 5.161783 5.049963 3.426966 5.636458 6.479494 41 H 5.623864 5.704643 3.426534 5.379737 7.006989 42 H 4.969412 2.862401 3.711522 6.238393 5.568258 43 H 4.949662 5.364075 7.153253 5.830693 3.498206 44 H 6.419489 4.448443 4.798526 7.183222 6.978369 45 H 6.339645 6.867049 8.569994 6.883371 4.849154 46 H 4.546927 5.148240 6.111340 4.615973 3.708980 47 H 8.285550 8.718868 10.374728 8.627694 6.868255 48 H 7.027539 7.462766 8.476347 6.967897 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620438 6.751669 0.000000 19 C 1.385825 2.786133 7.983540 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439798 4.090484 6.840297 4.147263 4.709986 22 C 6.648504 7.243158 1.373373 8.011342 8.523836 23 C 2.370383 2.387635 8.613827 1.388700 1.387839 24 C 7.880875 7.709710 1.467739 9.232346 9.085538 25 C 4.602855 4.080720 7.279519 5.198143 4.728735 26 C 9.106611 9.076539 2.508201 10.473380 10.449399 27 C 8.053417 7.460772 2.478558 9.350502 8.835490 28 C 10.292955 10.057100 3.777476 11.649481 11.440003 29 C 9.369705 8.619466 3.758539 10.646527 9.979851 30 C 10.414122 9.856156 4.267154 11.731503 11.230772 31 C 11.753708 11.065000 5.695683 13.054156 12.426688 32 H 2.755101 3.856962 4.315350 3.989149 4.830245 33 H 4.123337 4.468702 3.612732 5.446803 5.718627 34 H 2.909167 4.161242 4.713606 4.189130 5.156045 35 H 4.550923 3.809539 4.075188 5.572616 4.968511 36 H 3.362240 2.986495 5.339828 4.149048 3.837183 37 H 4.552829 4.616814 4.323552 5.521912 5.572782 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524328 3.870426 2.149190 40 H 2.154289 3.869942 8.651534 1.083857 3.414797 41 H 3.846536 2.167049 8.857365 3.404489 1.084607 42 H 3.347969 4.591135 7.109855 3.980634 5.090048 43 H 7.567307 8.279009 2.219687 8.921905 9.548429 44 H 5.483622 4.605688 7.994912 5.958343 5.140059 45 H 9.245784 9.484209 2.740926 10.618019 10.833711 46 H 7.274570 6.487996 2.666023 8.525456 7.850855 47 H 11.234320 11.094272 4.655301 12.600673 12.476551 48 H 9.696995 8.688886 4.628180 10.915241 10.011791 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711897 8.835075 0.000000 24 C 7.860167 2.536349 9.745354 0.000000 25 C 2.089819 7.649747 5.229718 8.000242 0.000000 26 C 8.956377 3.029934 11.059104 1.403614 9.169580 27 C 7.983096 3.768192 9.669885 1.403619 7.768475 28 C 10.003395 4.411562 12.148237 2.425141 10.004770 29 C 9.138947 4.951277 10.892413 2.426002 8.732937 30 C 10.088538 5.212549 12.075851 2.799651 9.808845 31 C 11.323874 6.617401 13.335196 4.228206 10.894695 32 H 4.797847 4.233772 4.857104 5.688929 5.924605 33 H 3.247295 3.775275 6.101369 4.631217 3.889945 34 H 2.645779 4.497507 5.139777 5.981671 4.132600 35 H 6.304803 4.871528 5.719372 4.864124 6.452125 36 H 5.961846 5.803184 4.322960 6.375278 6.415486 37 H 6.876184 4.697760 5.948910 5.370420 7.496879 38 H 3.671118 5.579705 5.075996 5.536514 3.129238 39 H 4.554465 7.206533 3.375028 7.309973 4.103392 40 H 4.637621 8.530731 2.164087 9.965427 5.932722 41 H 5.520025 9.390066 2.146722 9.746112 5.204145 42 H 1.080769 6.922507 4.803411 8.247729 3.149717 43 H 7.584388 1.081201 9.807965 2.945852 8.443419 44 H 3.135163 8.478646 5.778294 8.578843 1.081215 45 H 9.135395 2.738640 11.322594 2.164555 9.573088 46 H 7.325030 4.028993 8.748638 2.148144 7.001191 47 H 10.886277 5.076644 13.148504 3.409853 10.947116 48 H 9.441240 5.892838 11.027360 3.411068 8.806382 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810330 6.134397 8.076452 7.512759 8.386290 33 H 5.731788 4.911025 6.825685 6.150272 7.008166 34 H 7.024726 6.428023 8.244537 7.740887 8.563081 35 H 6.187771 4.660825 7.125644 5.841460 6.979765 36 H 7.661128 6.340353 8.715503 7.574386 8.680355 37 H 6.510393 5.573834 7.606925 6.818100 7.743808 38 H 6.874860 5.163794 7.721988 6.239803 7.448432 39 H 8.704064 6.881568 9.575426 7.946317 9.241484 40 H 11.149965 10.190616 12.375464 11.514685 12.545625 41 H 11.133067 9.363934 12.047897 10.426389 11.729323 42 H 9.279281 8.531046 10.408232 9.744844 10.622449 43 H 2.927582 4.311140 4.259460 5.312235 5.292631 44 H 9.750856 8.196718 10.477758 9.042689 10.155866 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323031 3.301018 0.000000 34 H 9.926024 2.578046 1.778475 0.000000 35 H 8.219024 3.061664 4.289489 4.727677 0.000000 36 H 9.955266 2.501204 4.743091 4.520063 1.775665 37 H 9.049675 2.483879 4.905978 4.855764 1.774301 38 H 8.613614 4.033235 2.566673 3.473943 3.486924 39 H 10.381232 4.310299 4.507692 4.621308 3.490969 40 H 13.895271 4.521076 6.125992 4.662534 6.452686 41 H 12.859437 5.808496 6.569965 6.159498 5.525950 42 H 11.905608 4.726899 3.641061 2.544243 6.711930 43 H 6.626656 5.172335 4.590757 5.262999 5.934246 44 H 11.147390 6.857702 4.779904 5.184215 7.047456 45 H 4.583086 6.842658 5.943487 7.047657 6.647596 46 H 4.597651 5.563023 4.412818 5.915757 3.817513 47 H 2.673696 8.957245 7.720612 9.090486 8.141756 48 H 2.673387 8.041585 6.636913 8.267036 6.066420 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983400 4.821881 0.000000 39 H 3.133826 4.672215 2.394669 0.000000 40 H 4.961211 6.180787 6.006825 4.954205 0.000000 41 H 4.505163 6.274353 4.731615 2.501101 4.303187 42 H 6.195808 7.016090 4.496714 5.224897 4.234252 43 H 6.849196 5.674904 6.556683 8.261236 9.376029 44 H 7.091666 8.242645 3.647985 4.460061 6.724188 45 H 7.970128 6.712337 7.409587 9.223232 11.207132 46 H 5.513691 4.974465 4.242826 5.854027 9.416247 47 H 9.700407 8.515546 8.757532 10.637822 13.290353 48 H 7.821891 7.237684 6.324704 7.910414 11.839931 41 42 43 44 45 41 H 0.000000 42 H 5.989806 0.000000 43 H 10.432959 7.587125 0.000000 44 H 5.409298 4.166864 9.274840 0.000000 45 H 11.589697 9.337803 2.281267 10.236728 0.000000 46 H 8.334646 7.935610 4.777569 7.400918 4.298872 47 H 13.105056 11.246526 4.716193 11.429264 2.459457 48 H 10.351874 10.136227 6.332074 8.995808 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1773594545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1231005789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3541. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2451 742. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3541. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3346 2941. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001287 -0.000001706 -0.000001329 2 9 0.000000846 -0.000001207 0.000001024 3 9 -0.000000689 0.000000884 0.000002672 4 8 -0.000000521 0.000000772 0.000000626 5 7 0.000000277 -0.000000487 0.000002423 6 7 0.000000113 -0.000000179 -0.000001427 7 7 -0.000000147 0.000000191 0.000002692 8 7 0.000000287 -0.000000566 0.000004129 9 7 -0.000000781 0.000001230 -0.000003408 10 6 -0.000000113 0.000000071 0.000000519 11 6 0.000000160 -0.000000286 -0.000000625 12 6 0.000000494 -0.000000749 0.000001204 13 6 -0.000000262 0.000000224 0.000001203 14 6 -0.000000392 0.000000600 -0.000001246 15 6 0.000000464 -0.000000612 -0.000001193 16 6 0.000000279 -0.000000332 0.000001226 17 6 -0.000000754 0.000001112 0.000001558 18 6 0.000000564 -0.000000676 -0.000001817 19 6 0.000000116 -0.000000181 0.000001866 20 6 -0.000000963 0.000001356 0.000001975 21 6 0.000000579 -0.000000940 0.000003145 22 6 0.000001107 -0.000001582 -0.000001923 23 6 -0.000000547 0.000000652 0.000002257 24 6 0.000000218 -0.000000289 -0.000002200 25 6 -0.000000203 0.000000278 0.000003619 26 6 0.000000603 -0.000000753 -0.000002779 27 6 -0.000000356 0.000000564 -0.000001917 28 6 0.000000344 -0.000000315 -0.000003233 29 6 -0.000000566 0.000000966 -0.000002185 30 6 -0.000000241 0.000000504 -0.000002827 31 6 -0.000000757 0.000000843 -0.000003055 32 1 0.000000536 -0.000000732 -0.000000579 33 1 0.000000573 -0.000000815 0.000000879 34 1 0.000000962 -0.000001330 0.000001110 35 1 -0.000000741 0.000001067 -0.000001317 36 1 -0.000000575 0.000000840 -0.000000886 37 1 -0.000000215 0.000000354 -0.000002084 38 1 -0.000000603 0.000000804 0.000001283 39 1 -0.000001192 0.000001617 0.000001327 40 1 0.000000452 -0.000000686 0.000001987 41 1 -0.000001468 0.000002008 0.000002266 42 1 0.000001058 -0.000001517 0.000003053 43 1 0.000001525 -0.000002118 -0.000002210 44 1 -0.000000585 0.000000735 0.000004227 45 1 0.000001070 -0.000001417 -0.000003040 46 1 -0.000000657 0.000000922 -0.000001445 47 1 0.000000563 -0.000000735 -0.000003571 48 1 -0.000001148 0.000001616 -0.000001973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004227 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000031 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= -9.09D-13 DEPred=-1.22D-12 R= 7.48D-01 Trust test= 7.48D-01 RLast= 2.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.29948511D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53369 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 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2.10125 A77 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 0.00000 0.00000 0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12621 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85312 0.00000 0.00000 -0.00000 -0.00000 -2.85312 D6 -0.76855 -0.00000 0.00000 -0.00000 -0.00000 -0.76855 D7 1.34125 0.00000 0.00000 -0.00000 -0.00000 1.34125 D8 3.00616 -0.00000 0.00000 -0.00001 -0.00001 3.00616 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01163 -0.00000 0.00000 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D101 -3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00001 -0.00001 0.02244 D103 0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.582357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632884 2.627164 2 9 0 -3.562649 -1.018323 1.751361 3 9 0 -6.953604 -0.906269 -1.480917 4 8 0 -0.769906 0.275738 -1.203470 5 7 0 -2.138961 1.986192 0.764104 6 7 0 1.556370 -1.068361 0.257616 7 7 0 -1.855400 2.696732 -0.349218 8 7 0 -3.726594 3.486137 0.631572 9 7 0 8.613740 0.927702 -1.745984 10 6 0 -1.497856 -0.216097 -0.101691 11 6 0 -0.873055 -1.582465 0.305144 12 6 0 -1.381982 0.793749 1.068199 13 6 0 -2.971750 -0.418642 -0.466331 14 6 0 -0.802262 -2.536166 -0.888783 15 6 0 0.489352 -1.405858 0.914314 16 6 0 -3.934342 -0.803540 0.467689 17 6 0 -3.417773 -0.208095 -1.772176 18 6 0 2.655962 -0.964137 1.077936 19 6 0 -5.274485 -0.974067 0.158742 20 6 0 -4.752321 -0.368031 -2.134233 21 6 0 -3.261117 2.458867 1.325356 22 6 0 2.411911 -1.233554 2.402326 23 6 0 -5.660331 -0.748626 -1.156091 24 6 0 3.943108 -0.572113 0.491567 25 6 0 -2.836291 3.584669 -0.383281 26 6 0 5.139616 -0.645000 1.221765 27 6 0 3.982993 -0.109342 -0.832971 28 6 0 6.342536 -0.258802 0.652487 29 6 0 5.180528 0.278014 -1.414100 30 6 0 6.367949 0.206242 -0.671344 31 6 0 7.605687 0.603696 -1.263633 32 1 0 -1.531014 -2.008840 1.069241 33 1 0 -0.331494 1.063794 1.198761 34 1 0 -1.765607 0.383488 2.000930 35 1 0 -0.133804 -2.135168 -1.652088 36 1 0 -1.794012 -2.674798 -1.327286 37 1 0 -0.424437 -3.511184 -0.570305 38 1 0 -0.985483 1.225380 -1.277928 39 1 0 -2.686366 0.083350 -2.517768 40 1 0 -5.988712 -1.269686 0.918502 41 1 0 -5.088756 -0.202635 -3.151989 42 1 0 -3.687233 2.035984 2.224053 43 1 0 3.095208 -1.209192 3.239885 44 1 0 -2.900753 4.328111 -1.165691 45 1 0 5.137240 -1.017355 2.241169 46 1 0 3.057551 -0.056048 -1.396286 47 1 0 7.264159 -0.319520 1.222264 48 1 0 5.204196 0.637770 -2.437806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454875 0.000000 3 F 8.771110 4.686017 0.000000 4 O 4.545640 4.266736 6.301765 0.000000 5 N 4.998335 3.468238 6.048739 2.944710 0.000000 6 N 2.562172 5.332741 8.687257 3.058257 4.821027 7 N 5.869784 4.596603 6.344607 2.787338 1.350837 8 N 7.094561 4.644455 5.845463 4.734559 2.188144 9 N 9.345232 12.817288 15.677241 9.421899 11.092408 10 C 3.815777 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373409 2.395721 3.814247 12 C 3.593729 2.916440 6.358540 2.409036 1.444788 13 C 4.998378 2.372116 4.137913 2.423563 2.826789 14 C 3.952748 4.110224 6.391103 2.829643 4.997052 15 C 1.749184 4.155664 7.834815 2.983037 4.293787 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233247 3.618393 3.615851 2.751131 3.589286 18 C 2.536737 6.255203 9.944589 4.298683 5.638637 19 C 6.554720 2.338541 2.347876 4.869175 4.354435 20 C 7.394370 4.115342 2.358425 4.140095 4.557672 21 C 5.883988 3.516142 5.730076 4.167392 1.340768 22 C 1.712529 6.013771 10.143942 5.040207 5.810420 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623816 11.078840 5.079814 6.603846 25 C 7.016565 5.125604 6.190766 3.986437 2.087555 26 C 4.702765 8.726354 12.394303 6.453834 7.753084 27 C 4.966845 8.027560 10.984721 4.782845 6.664851 28 C 6.077140 9.994853 13.481764 7.370016 8.774295 29 C 6.285552 9.388491 12.191971 5.954161 7.825431 30 C 6.759512 10.294942 13.392418 7.157999 8.808874 31 C 8.184060 11.681303 14.638994 8.382227 10.048939 32 H 2.797434 2.360922 6.092902 3.311163 4.052529 33 H 3.241572 3.883418 7.410409 2.565921 2.075255 34 H 3.293313 2.292753 6.379815 3.357263 2.058590 35 H 4.400735 4.958607 6.931750 2.533446 5.181144 36 H 4.822409 3.917914 5.456435 3.125665 5.120325 37 H 3.893465 4.631723 7.088358 3.855000 5.911124 38 H 5.145149 4.566462 6.340631 0.976646 2.465612 39 H 6.426967 4.495221 4.501525 2.331782 3.832903 40 H 6.972904 2.577329 2.611570 5.841836 5.044320 41 H 8.347077 5.199730 2.601007 4.762146 5.369175 42 H 5.780773 3.093178 5.749160 4.832927 2.128633 43 H 2.449399 6.824895 11.106591 6.073511 6.613358 44 H 7.958253 6.126308 6.627496 4.578609 3.128740 45 H 4.435314 8.713667 12.651276 6.959311 8.009128 46 H 4.893348 7.393287 10.047550 3.846646 5.986799 47 H 6.780769 10.862229 14.484345 8.413365 9.692517 48 H 7.109454 9.856436 12.292754 6.111019 8.123573 6 7 8 9 10 6 N 0.000000 7 N 5.117065 0.000000 8 N 6.985199 2.255322 0.000000 9 N 7.602970 10.709029 12.825061 0.000000 10 C 3.191199 2.945111 4.383090 10.308072 0.000000 11 C 2.483680 4.439000 5.825802 10.025335 1.556552 12 C 3.571892 2.419616 3.596776 10.385183 1.549792 13 C 4.631426 3.311421 4.125831 11.733445 1.531780 14 C 3.005300 5.365021 6.865226 10.069472 2.546779 15 C 1.297568 4.891382 6.464191 8.861623 2.529188 16 C 5.501107 4.152257 4.297830 12.858923 2.570165 17 C 5.440792 3.592190 4.418226 12.085033 2.544930 18 C 1.375824 5.982568 7.793664 6.859205 4.382384 19 C 6.832221 5.042115 4.744782 14.146642 3.860734 20 C 6.783140 4.579432 4.853495 13.434330 3.840033 21 C 6.065443 2.199277 1.324117 12.360818 3.507276 22 C 2.314955 6.420910 7.943066 7.768023 4.753062 23 C 7.360813 5.196059 4.986813 14.384267 4.326840 24 C 2.448983 6.709320 8.678325 5.391741 5.484779 25 C 6.430934 1.323533 1.353615 11.832990 4.039371 26 C 3.734765 7.909830 9.799199 4.832231 6.781706 27 C 2.828002 6.495760 8.631922 4.832480 5.530450 28 C 4.870184 8.771816 10.743015 3.509818 7.876697 29 C 4.212111 7.515880 9.685744 3.509869 6.824029 30 C 5.063484 8.598242 10.693694 2.592090 7.897706 31 C 6.457879 9.732889 11.845710 1.163535 9.213938 32 H 3.327938 4.925409 5.933540 10.929995 2.141520 33 H 2.999312 2.717538 4.209055 9.418453 2.165570 34 H 4.022753 3.298842 3.917529 11.048365 2.202772 35 H 2.764369 5.292316 7.051405 9.268738 2.819078 36 H 4.039506 5.460193 6.747526 11.021552 2.763151 37 H 3.252143 6.374539 7.830150 10.137779 3.497059 38 H 3.752354 1.945284 4.033720 9.615236 1.929745 39 H 5.199038 3.496123 4.751776 11.357859 2.709179 40 H 7.576647 5.867184 5.274216 15.005319 4.724260 41 H 7.518816 5.168795 5.456910 13.820742 4.711589 42 H 6.403063 3.227062 2.154179 12.973181 3.908238 43 H 3.358837 7.255786 8.682533 7.738178 5.766160 44 H 7.142385 2.102567 2.149672 12.020111 4.873401 45 H 4.093863 8.330760 10.071732 5.636194 7.082056 46 H 2.452287 5.728109 7.917316 5.653431 4.738494 47 H 5.836965 9.733123 11.645968 3.491049 8.862079 48 H 4.845908 7.644568 9.863736 3.491083 7.148708 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905661 3.060890 0.000000 15 C 1.502808 2.892031 3.854868 2.489382 0.000000 16 C 3.163008 3.070258 1.395393 3.827784 4.486795 17 C 3.560863 3.635363 1.395886 3.611260 4.890552 18 C 3.665174 4.404004 5.861184 4.277684 2.217226 19 C 4.445691 4.370796 2.449857 4.851622 5.829164 20 C 4.740687 4.792128 2.440265 4.674924 6.151899 21 C 4.803753 2.523866 3.402049 5.991556 5.401026 22 C 3.912916 4.503718 6.154436 4.781120 2.437232 23 C 5.074299 5.062673 2.795197 5.183395 6.522050 24 C 4.924530 5.527628 6.982578 5.318027 3.578027 25 C 5.570233 3.465695 4.006463 6.469731 6.135879 26 C 6.153962 6.680182 8.288255 6.583073 4.722117 27 C 5.200635 5.763070 6.971266 5.365749 4.115760 28 C 7.344214 7.806975 9.382602 7.655720 5.970264 29 C 6.562244 7.035221 8.236700 6.632447 5.501279 30 C 7.522309 7.964459 9.362824 7.679844 6.298498 31 C 8.895472 9.287182 10.656596 8.982920 7.708695 32 H 1.094783 2.806548 2.638642 2.154765 2.114112 33 H 2.845088 1.092472 3.455590 4.187980 2.617992 34 H 2.745416 1.088793 2.861043 4.219343 3.076904 35 H 2.163962 4.187656 3.522274 1.090995 2.739824 36 H 2.169373 4.235437 2.686735 1.093193 3.442198 37 H 2.165092 4.704682 4.007920 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786058 3.728871 39 H 3.745914 3.881397 2.131158 3.614596 4.907353 40 H 5.161782 5.049964 3.426966 5.636445 6.479497 41 H 5.623864 5.704642 3.426534 5.379730 7.006987 42 H 4.969405 2.862399 3.711506 6.238378 5.568264 43 H 4.949662 5.364068 7.153250 5.830698 3.498206 44 H 6.419488 4.448443 4.798522 7.183219 6.978369 45 H 6.339652 6.867039 8.569991 6.883392 4.849159 46 H 4.546919 5.148329 6.111363 4.615918 3.708976 47 H 8.285553 8.718879 10.374729 8.627699 6.868258 48 H 7.027532 7.462851 8.476369 6.967847 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620446 6.751667 0.000000 19 C 1.385825 2.786133 7.983546 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439786 4.090469 6.840322 4.147249 4.709969 22 C 6.648508 7.243152 1.373373 8.011347 8.523832 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880885 7.709709 1.467739 9.232354 9.085536 25 C 4.602851 4.080711 7.279535 5.198139 4.728725 26 C 9.106618 9.076535 2.508201 10.473386 10.449395 27 C 8.053435 7.460777 2.478558 9.350516 8.835492 28 C 10.292964 10.057097 3.777477 11.649488 11.439999 29 C 9.369725 8.619472 3.758539 10.646541 9.979852 30 C 10.414137 9.856158 4.267155 11.731514 11.230771 31 C 11.753725 11.065003 5.695684 13.054168 12.426687 32 H 2.755104 3.856967 4.315350 3.989153 4.830251 33 H 4.123338 4.468701 3.612755 5.446804 5.718626 34 H 2.909170 4.161244 4.713628 4.189133 5.156046 35 H 4.550909 3.809525 4.075187 5.572599 4.968493 36 H 3.362224 2.986495 5.339825 4.149031 3.837177 37 H 4.552823 4.616812 4.323541 5.521905 5.572778 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524323 3.870426 2.149189 40 H 2.154289 3.869942 8.651542 1.083857 3.414797 41 H 3.846535 2.167049 8.857360 3.404489 1.084607 42 H 3.347951 4.591116 7.109883 3.980614 5.090026 43 H 7.567311 8.279002 2.219688 8.921911 9.548425 44 H 5.483619 4.605681 7.994925 5.958340 5.140052 45 H 9.245786 9.484203 2.740928 10.618023 10.833706 46 H 7.274593 6.488007 2.666022 8.525473 7.850859 47 H 11.234326 11.094267 4.655302 12.600678 12.476546 48 H 9.697018 8.688896 4.628180 10.915257 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853984 0.000000 23 C 4.711881 8.835076 0.000000 24 C 7.860211 2.536350 9.745357 0.000000 25 C 2.089820 7.649739 5.229711 8.000278 0.000000 26 C 8.956397 3.029933 11.059105 1.403614 9.169589 27 C 7.983183 3.768195 9.669891 1.403619 7.768563 28 C 10.003431 4.411563 12.148238 2.425142 10.004797 29 C 9.139044 4.951281 10.892419 2.426003 8.733037 30 C 10.088610 5.212551 12.075854 2.799651 9.808913 31 C 11.323955 6.617404 13.335200 4.228206 10.894775 32 H 4.797839 4.233773 4.857109 5.688928 5.924602 33 H 3.247298 3.775268 6.101369 4.631257 3.889945 34 H 2.645780 4.497511 5.139780 5.981704 4.132600 35 H 6.304794 4.871534 5.719353 4.864115 6.452119 36 H 5.961831 5.803187 4.322946 6.375270 6.415482 37 H 6.876176 4.697766 5.948903 5.370397 7.496875 38 H 3.671116 5.579687 5.075998 5.536525 3.129237 39 H 4.554451 7.206524 3.375028 7.309969 4.103382 40 H 4.637609 8.530739 2.164087 9.965438 5.932719 41 H 5.520008 9.390060 2.146722 9.746107 5.204134 42 H 1.080769 6.922515 4.803389 8.247775 3.149717 43 H 7.584389 1.081201 9.807966 2.945855 8.443407 44 H 3.135163 8.478635 5.778289 8.578877 1.081215 45 H 9.135384 2.738637 11.322594 2.164555 9.573065 46 H 7.325141 4.028997 8.748647 2.148144 7.001312 47 H 10.886298 5.076644 13.148503 3.409853 10.947125 48 H 9.441362 5.892842 11.027368 3.411068 8.806516 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810332 6.134393 8.076453 7.512754 8.386288 33 H 5.731802 4.911108 6.825713 6.150356 7.008226 34 H 7.024742 6.428085 8.244563 7.740953 8.563130 35 H 6.187778 4.660788 7.125644 5.841422 6.979746 36 H 7.661132 6.340323 8.715501 7.574354 8.680337 37 H 6.510393 5.573775 7.606914 6.818038 7.743770 38 H 6.874855 5.163838 7.721992 6.239851 7.448459 39 H 8.704056 6.881571 9.575419 7.946319 9.241482 40 H 11.149973 10.190631 12.375473 11.514701 12.545639 41 H 11.133060 9.363930 12.047889 10.426384 11.729316 42 H 9.279306 8.531131 10.408272 9.744937 10.622521 43 H 2.927580 4.311147 4.259461 5.312243 5.292636 44 H 9.750862 8.196807 10.477783 9.042792 10.155935 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323095 3.301015 0.000000 34 H 9.926077 2.578044 1.778475 0.000000 35 H 8.219002 3.061664 4.289497 4.727679 0.000000 36 H 9.955245 2.501202 4.743094 4.520060 1.775665 37 H 9.049631 2.483880 4.905982 4.855765 1.774301 38 H 8.613646 4.033235 2.566671 3.473944 3.486924 39 H 10.381231 4.310305 4.507691 4.621310 3.490958 40 H 13.895285 4.521078 6.125993 4.662537 6.452669 41 H 12.859430 5.808502 6.569963 6.159500 5.525933 42 H 11.905689 4.726888 3.641066 2.544243 6.711917 43 H 6.626662 5.172336 4.590745 5.263000 5.934253 44 H 11.147472 6.857700 4.779904 5.184215 7.047450 45 H 4.583085 6.842665 5.943472 7.047651 6.647622 46 H 4.597651 5.563016 4.412929 5.915836 3.817450 47 H 2.673696 8.957247 7.720625 9.090501 8.141765 48 H 2.673387 8.041578 6.637017 8.267116 6.066366 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983409 4.821882 0.000000 39 H 3.133835 4.672216 2.394669 0.000000 40 H 4.961191 6.180778 6.006827 4.954205 0.000000 41 H 4.505160 6.274349 4.731615 2.501101 4.303187 42 H 6.195786 7.016078 4.496710 5.224881 4.234232 43 H 6.849199 5.674912 6.556662 8.261225 9.376038 44 H 7.091665 8.242643 3.647985 4.460053 6.724186 45 H 7.970148 6.712364 7.409565 9.223223 11.207138 46 H 5.513644 4.974379 4.242898 5.854035 9.416264 47 H 9.700412 8.515546 8.757526 10.637813 13.290360 48 H 7.821847 7.237603 6.324771 7.910420 11.839949 41 42 43 44 45 41 H 0.000000 42 H 5.989784 0.000000 43 H 10.432952 7.587133 0.000000 44 H 5.409288 4.166865 9.274824 0.000000 45 H 11.589691 9.337800 2.281256 10.236700 0.000000 46 H 8.334644 7.935714 4.777577 7.401040 4.298872 47 H 13.105047 11.246553 4.716191 11.429270 2.459456 48 H 10.351870 10.136343 6.332084 8.995949 4.963540 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1768746582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1226157377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 100. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2826 2635. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001207 -0.000001801 -0.000001584 2 9 0.000000797 -0.000001199 0.000001000 3 9 -0.000000703 0.000000869 0.000002693 4 8 -0.000000647 0.000000746 0.000000421 5 7 0.000000238 -0.000000647 0.000002311 6 7 0.000000227 -0.000000156 -0.000001419 7 7 -0.000000046 0.000000128 0.000002556 8 7 0.000000263 -0.000000439 0.000003990 9 7 -0.000000844 0.000001221 -0.000003394 10 6 0.000000080 -0.000000088 0.000000747 11 6 0.000000138 -0.000000057 -0.000000582 12 6 0.000000550 -0.000000657 0.000001153 13 6 -0.000000164 0.000000341 0.000000970 14 6 -0.000000358 0.000000434 -0.000001315 15 6 0.000000432 -0.000000587 -0.000000889 16 6 0.000000157 -0.000000420 0.000001517 17 6 -0.000000844 0.000001112 0.000001482 18 6 0.000000347 -0.000000763 -0.000001917 19 6 0.000000137 -0.000000169 0.000001880 20 6 -0.000001050 0.000001303 0.000002046 21 6 0.000000761 -0.000000875 0.000003177 22 6 0.000001207 -0.000001543 -0.000001787 23 6 -0.000000427 0.000000758 0.000002092 24 6 0.000000366 -0.000000302 -0.000002172 25 6 -0.000000387 0.000000208 0.000003964 26 6 0.000000692 -0.000000760 -0.000002803 27 6 -0.000000407 0.000000654 -0.000002044 28 6 0.000000233 -0.000000440 -0.000003007 29 6 -0.000000643 0.000000952 -0.000002157 30 6 -0.000000296 0.000000529 -0.000002915 31 6 -0.000000598 0.000000914 -0.000003113 32 1 0.000000558 -0.000000739 -0.000000575 33 1 0.000000536 -0.000000767 0.000000901 34 1 0.000000894 -0.000001389 0.000001072 35 1 -0.000000736 0.000001084 -0.000001300 36 1 -0.000000580 0.000000838 -0.000000894 37 1 -0.000000231 0.000000370 -0.000002079 38 1 -0.000000593 0.000000851 0.000001317 39 1 -0.000001123 0.000001612 0.000001369 40 1 0.000000455 -0.000000684 0.000002003 41 1 -0.000001469 0.000002001 0.000002269 42 1 0.000000992 -0.000001460 0.000003074 43 1 0.000001589 -0.000002084 -0.000002227 44 1 -0.000000554 0.000000692 0.000004214 45 1 0.000001039 -0.000001453 -0.000003025 46 1 -0.000000630 0.000000944 -0.000001431 47 1 0.000000592 -0.000000745 -0.000003576 48 1 -0.000001154 0.000001662 -0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004214 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000040 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= -4.55D-11 DEPred=-1.58D-11 R= 2.87D+00 Trust test= 2.87D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.76786000D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 -0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -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 0.000251 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.602690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632934 2.627157 2 9 0 -3.562640 -1.018298 1.751374 3 9 0 -6.953621 -0.906249 -1.480877 4 8 0 -0.769910 0.275700 -1.203498 5 7 0 -2.138930 1.986191 0.764069 6 7 0 1.556362 -1.068371 0.257616 7 7 0 -1.855375 2.696711 -0.349267 8 7 0 -3.726536 3.486165 0.631547 9 7 0 8.613715 0.927789 -1.745948 10 6 0 -1.497854 -0.216115 -0.101705 11 6 0 -0.873062 -1.582483 0.305143 12 6 0 -1.381961 0.793743 1.068172 13 6 0 -2.971753 -0.418651 -0.466330 14 6 0 -0.802275 -2.536197 -0.888775 15 6 0 0.489346 -1.405881 0.914312 16 6 0 -3.934341 -0.803527 0.467703 17 6 0 -3.417785 -0.208116 -1.772174 18 6 0 2.655955 -0.964156 1.077936 19 6 0 -5.274489 -0.974043 0.158769 20 6 0 -4.752337 -0.368044 -2.134219 21 6 0 -3.261066 2.458896 1.325336 22 6 0 2.411908 -1.233596 2.402322 23 6 0 -5.660343 -0.748616 -1.156064 24 6 0 3.943098 -0.572114 0.491572 25 6 0 -2.836250 3.584666 -0.383323 26 6 0 5.139612 -0.645043 1.221756 27 6 0 3.982973 -0.109281 -0.832944 28 6 0 6.342528 -0.258823 0.652486 29 6 0 5.180504 0.278098 -1.414066 30 6 0 6.367931 0.206285 -0.671324 31 6 0 7.605665 0.603763 -1.263603 32 1 0 -1.531024 -2.008846 1.069244 33 1 0 -0.331469 1.063779 1.198724 34 1 0 -1.765585 0.383496 2.000909 35 1 0 -0.133810 -2.135212 -1.652082 36 1 0 -1.794025 -2.674822 -1.327281 37 1 0 -0.424462 -3.511215 -0.570286 38 1 0 -0.985479 1.225344 -1.277964 39 1 0 -2.686380 0.083311 -2.517775 40 1 0 -5.988713 -1.269645 0.918538 41 1 0 -5.088779 -0.202657 -3.151974 42 1 0 -3.687174 2.036033 2.224047 43 1 0 3.095208 -1.209241 3.239880 44 1 0 -2.900711 4.328099 -1.165742 45 1 0 5.137242 -1.017449 2.241142 46 1 0 3.057525 -0.055955 -1.396249 47 1 0 7.264156 -0.319572 1.222251 48 1 0 5.204165 0.637903 -2.437755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454871 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545663 4.266737 6.301763 0.000000 5 N 4.998361 3.468239 6.048739 2.944710 0.000000 6 N 2.562172 5.332729 8.687257 3.058254 4.820998 7 N 5.869815 4.596601 6.344602 2.787336 1.350837 8 N 7.094584 4.644466 5.845486 4.734565 2.188144 9 N 9.345230 12.817259 15.677241 9.421883 11.092329 10 C 3.815792 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395722 3.814246 12 C 3.593754 2.916440 6.358539 2.409037 1.444788 13 C 4.998384 2.372116 4.137913 2.423562 2.826791 14 C 3.952734 4.110233 6.391116 2.829640 4.997052 15 C 1.749183 4.155657 7.834815 2.983045 4.293782 16 C 5.235003 1.353550 3.594936 3.737816 3.330745 17 C 6.233255 3.618393 3.615851 2.751129 3.589288 18 C 2.536736 6.255188 9.944588 4.298690 5.638615 19 C 6.554717 2.338541 2.347876 4.869174 4.354435 20 C 7.394374 4.115342 2.358425 4.140093 4.557674 21 C 5.884009 3.516153 5.730096 4.167398 1.340768 22 C 1.712529 6.013761 10.143940 5.040226 5.810424 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623798 11.078839 5.079813 6.603805 25 C 7.016593 5.125608 6.190774 3.986440 2.087555 26 C 4.702764 8.726340 12.394302 6.453842 7.753066 27 C 4.966843 8.027533 10.984719 4.782825 6.664769 28 C 6.077139 9.994835 13.481764 7.370018 8.774262 29 C 6.285550 9.388462 12.191970 5.954139 7.825341 30 C 6.759511 10.294917 13.392417 7.157988 8.808808 31 C 8.184058 11.681276 14.638994 8.382213 10.048865 32 H 2.797430 2.360922 6.092897 3.311163 4.052531 33 H 3.241605 3.883418 7.410409 2.565925 2.075255 34 H 3.293333 2.292750 6.379812 3.357263 2.058590 35 H 4.400722 4.958617 6.931773 2.533446 5.181145 36 H 4.822400 3.917931 5.456452 3.125654 5.120327 37 H 3.893442 4.631728 7.088367 3.854999 5.911124 38 H 5.145176 4.566462 6.340629 0.976647 2.465611 39 H 6.426976 4.495221 4.501526 2.331779 3.832904 40 H 6.972897 2.577328 2.611570 5.841835 5.044320 41 H 8.347081 5.199730 2.601008 4.762144 5.369177 42 H 5.780789 3.093197 5.749188 4.832936 2.128633 43 H 2.449400 6.824884 11.106588 6.073532 6.613367 44 H 7.958282 6.126310 6.627502 4.578610 3.128740 45 H 4.435313 8.713658 12.651275 6.959326 8.009137 46 H 4.893346 7.393255 10.047547 3.846610 5.986692 47 H 6.780769 10.862214 14.484345 8.413372 9.692497 48 H 7.109452 9.856403 12.292753 6.110986 8.123460 6 7 8 9 10 6 N 0.000000 7 N 5.117040 0.000000 8 N 6.985171 2.255322 0.000000 9 N 7.602970 10.708951 12.824958 0.000000 10 C 3.191188 2.945109 4.383099 10.308049 0.000000 11 C 2.483680 4.438997 5.825808 10.025336 1.556551 12 C 3.571863 2.419616 3.596777 10.385122 1.549792 13 C 4.631421 3.311418 4.125847 11.733430 1.531781 14 C 3.005311 5.365017 6.865239 10.069499 2.546780 15 C 1.297568 4.891381 6.464188 8.861623 2.529189 16 C 5.501100 4.152254 4.297846 12.858904 2.570166 17 C 5.440792 3.592188 4.418248 12.085030 2.544930 18 C 1.375824 5.982554 7.793639 6.859204 4.382379 19 C 6.832216 5.042111 4.744800 14.146629 3.860735 20 C 6.783142 4.579428 4.853519 13.434332 3.840033 21 C 6.065414 2.199277 1.324118 12.360723 3.507285 22 C 2.314956 6.420923 7.943065 7.768020 4.753068 23 C 7.360812 5.196055 4.986835 14.384263 4.326840 24 C 2.448983 6.709286 8.678278 5.391740 5.484767 25 C 6.430909 1.323533 1.353615 11.832896 4.039375 26 C 3.734763 7.909821 9.799173 4.832231 6.781702 27 C 2.828006 6.495678 8.631830 4.832480 5.530423 28 C 4.870183 8.771790 10.742971 3.509818 7.876688 29 C 4.212114 7.515789 9.685638 3.509869 6.824002 30 C 5.063484 8.598180 10.693612 2.592090 7.897687 31 C 6.457880 9.732816 11.845615 1.163535 9.213917 32 H 3.327939 4.925408 5.933548 10.929998 2.141520 33 H 2.999275 2.717541 4.209052 9.418381 2.165571 34 H 4.022725 3.298841 3.917529 11.048305 2.202771 35 H 2.764376 5.292315 7.051419 9.268763 2.819081 36 H 4.039514 5.460187 6.747544 11.021575 2.763149 37 H 3.252164 6.374536 7.830161 10.137829 3.497059 38 H 3.752344 1.945281 4.033725 9.615199 1.929745 39 H 5.199040 3.496120 4.751796 11.357860 2.709178 40 H 7.576641 5.867180 5.274233 15.005302 4.724261 41 H 7.518820 5.168792 5.456935 13.820751 4.711589 42 H 6.403033 3.227062 2.154179 12.973085 3.908249 43 H 3.358837 7.255805 8.682535 7.738171 5.766169 44 H 7.142361 2.102566 2.149672 12.020014 4.873404 45 H 4.093858 8.330780 10.071737 5.636195 7.082059 46 H 2.452294 5.727995 7.917200 5.653431 4.738457 47 H 5.836963 9.733112 11.645938 3.491050 8.862075 48 H 4.845912 7.644447 9.863601 3.491082 7.148673 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905659 3.060897 0.000000 15 C 1.502808 2.892025 3.854868 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827795 4.486792 17 C 3.560863 3.635363 1.395886 3.611266 4.890554 18 C 3.665174 4.403984 5.861180 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851635 5.829161 20 C 4.740688 4.792128 2.440265 4.674934 6.151901 21 C 4.803759 2.523866 3.402065 5.991568 5.401021 22 C 3.912916 4.503721 6.154438 4.781115 2.437232 23 C 5.074300 5.062672 2.795197 5.183407 6.522050 24 C 4.924530 5.527593 6.982571 5.318040 3.578027 25 C 5.570236 3.465695 4.006470 6.469737 6.135879 26 C 6.153960 6.680165 8.288253 6.583071 4.722115 27 C 5.200638 5.763003 6.971250 5.365784 4.115763 28 C 7.344213 7.806947 9.382597 7.655725 5.970262 29 C 6.562248 7.035150 8.236684 6.632483 5.501281 30 C 7.522310 7.964407 9.362813 7.679866 6.298498 31 C 8.895473 9.287125 10.656582 8.982945 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187975 2.617986 34 H 2.745413 1.088793 2.861041 4.219342 3.076894 35 H 2.163962 4.187653 3.522288 1.090995 2.739822 36 H 2.169374 4.235438 2.686743 1.093193 3.442199 37 H 2.165093 4.704680 4.007924 1.093087 2.733406 38 H 3.225331 2.418228 2.703101 3.786056 3.728877 39 H 3.745912 3.881396 2.131157 3.614597 4.907357 40 H 5.161784 5.049963 3.426966 5.636459 6.479493 41 H 5.623864 5.704642 3.426534 5.379739 7.006990 42 H 4.969414 2.862401 3.711527 6.238396 5.568258 43 H 4.949662 5.364075 7.153254 5.830693 3.498206 44 H 6.419489 4.448443 4.798527 7.183223 6.978369 45 H 6.339646 6.867044 8.569992 6.883374 4.849154 46 H 4.546926 5.148242 6.111342 4.615971 3.708980 47 H 8.285550 8.718862 10.374727 8.627697 6.868256 48 H 7.027538 7.462765 8.476347 6.967896 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620437 6.751669 0.000000 19 C 1.385825 2.786133 7.983539 0.000000 20 C 2.762021 1.392007 8.096671 2.428512 0.000000 21 C 3.439802 4.090487 6.840294 4.147267 4.709989 22 C 6.648503 7.243159 1.373373 8.011342 8.523837 23 C 2.370383 2.387635 8.613827 1.388700 1.387839 24 C 7.880874 7.709710 1.467739 9.232346 9.085539 25 C 4.602857 4.080721 7.279518 5.198144 4.728735 26 C 9.106610 9.076539 2.508201 10.473379 10.449399 27 C 8.053417 7.460773 2.478558 9.350503 8.835491 28 C 10.292954 10.057100 3.777476 11.649480 11.440004 29 C 9.369705 8.619467 3.758539 10.646527 9.979852 30 C 10.414121 9.856157 4.267154 11.731503 11.230773 31 C 11.753707 11.065000 5.695683 13.054155 12.426689 32 H 2.755101 3.856961 4.315350 3.989149 4.830245 33 H 4.123337 4.468702 3.612730 5.446803 5.718627 34 H 2.909167 4.161241 4.713604 4.189129 5.156044 35 H 4.550924 3.809542 4.075188 5.572618 4.968514 36 H 3.362241 2.986497 5.339828 4.149050 3.837185 37 H 4.552829 4.616815 4.323553 5.521913 5.572784 38 H 3.982394 2.866211 4.858417 5.029623 4.178669 39 H 3.355141 1.084345 6.524329 3.870426 2.149190 40 H 2.154289 3.869942 8.651533 1.083857 3.414797 41 H 3.846536 2.167049 8.857366 3.404489 1.084607 42 H 3.347975 4.591139 7.109852 3.980641 5.090053 43 H 7.567306 8.279010 2.219687 8.921904 9.548430 44 H 5.483623 4.605689 7.994910 5.958344 5.140060 45 H 9.245782 9.484208 2.740926 10.618018 10.833711 46 H 7.274571 6.487998 2.666023 8.525457 7.850856 47 H 11.234318 11.094271 4.655301 12.600672 12.476551 48 H 9.696995 8.688887 4.628180 10.915241 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853979 0.000000 23 C 4.711901 8.835075 0.000000 24 C 7.860163 2.536349 9.745355 0.000000 25 C 2.089819 7.649747 5.229719 8.000239 0.000000 26 C 8.956369 3.029934 11.059104 1.403614 9.169574 27 C 7.983095 3.768192 9.669886 1.403619 7.768475 28 C 10.003386 4.411562 12.148237 2.425141 10.004763 29 C 9.138944 4.951278 10.892413 2.426002 8.732936 30 C 10.088532 5.212549 12.075851 2.799651 9.808840 31 C 11.323867 6.617401 13.335196 4.228206 10.894690 32 H 4.797848 4.233772 4.857103 5.688929 5.924605 33 H 3.247294 3.775275 6.101368 4.631214 3.889945 34 H 2.645779 4.497507 5.139776 5.981668 4.132599 35 H 6.304806 4.871528 5.719375 4.864124 6.452127 36 H 5.961849 5.803184 4.322962 6.375279 6.415487 37 H 6.876186 4.697760 5.948911 5.370422 7.496880 38 H 3.671120 5.579706 5.075996 5.536513 3.129239 39 H 4.554467 7.206534 3.375028 7.309974 4.103393 40 H 4.637625 8.530730 2.164087 9.965427 5.932723 41 H 5.520028 9.390067 2.146722 9.746114 5.204146 42 H 1.080769 6.922504 4.803417 8.247724 3.149716 43 H 7.584386 1.081201 9.807965 2.945852 8.443420 44 H 3.135163 8.478647 5.778295 8.578840 1.081215 45 H 9.135385 2.738639 11.322594 2.164555 9.573080 46 H 7.325032 4.028994 8.748640 2.148144 7.001195 47 H 10.886267 5.076644 13.148503 3.409852 10.947107 48 H 9.441240 5.892838 11.027361 3.411068 8.806383 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134397 8.076453 7.512759 8.386290 33 H 5.731783 4.911024 6.825679 6.150270 7.008162 34 H 7.024722 6.428022 8.244532 7.740886 8.563078 35 H 6.187772 4.660824 7.125646 5.841460 6.979766 36 H 7.661130 6.340352 8.715505 7.574386 8.680356 37 H 6.510398 5.573834 7.606930 6.818101 7.743811 38 H 6.874858 5.163795 7.721986 6.239803 7.448431 39 H 8.704064 6.881570 9.575426 7.946318 9.241485 40 H 11.149964 10.190616 12.375462 11.514685 12.545624 41 H 11.133068 9.363936 12.047898 10.426391 11.729325 42 H 9.279273 8.531044 10.408222 9.744840 10.622442 43 H 2.927582 4.311141 4.259459 5.312235 5.292631 44 H 9.750850 8.196718 10.477751 9.042688 10.155861 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323027 3.301018 0.000000 34 H 9.926020 2.578046 1.778475 0.000000 35 H 8.219025 3.061664 4.289488 4.727676 0.000000 36 H 9.955267 2.501204 4.743090 4.520063 1.775665 37 H 9.049678 2.483878 4.905978 4.855763 1.774301 38 H 8.613612 4.033235 2.566674 3.473943 3.486924 39 H 10.381233 4.310299 4.507692 4.621307 3.490972 40 H 13.895270 4.521076 6.125992 4.662533 6.452688 41 H 12.859439 5.808496 6.569964 6.159497 5.525954 42 H 11.905600 4.726902 3.641060 2.544243 6.711934 43 H 6.626656 5.172335 4.590757 5.262999 5.934245 44 H 11.147385 6.857702 4.779904 5.184215 7.047457 45 H 4.583086 6.842659 5.943480 7.047651 6.647599 46 H 4.597651 5.563022 4.412819 5.915758 3.817510 47 H 2.673696 8.957245 7.720605 9.090480 8.141759 48 H 2.673387 8.041585 6.636912 8.267035 6.066418 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983399 4.821881 0.000000 39 H 3.133827 4.672216 2.394668 0.000000 40 H 4.961213 6.180787 6.006825 4.954205 0.000000 41 H 4.505165 6.274355 4.731614 2.501102 4.303187 42 H 6.195813 7.016092 4.496716 5.224901 4.234258 43 H 6.849195 5.674903 6.556685 8.261237 9.376028 44 H 7.091667 8.242646 3.647985 4.460062 6.724189 45 H 7.970131 6.712343 7.409584 9.223233 11.207130 46 H 5.513688 4.974462 4.242829 5.854029 9.416247 47 H 9.700410 8.515551 8.757529 10.637822 13.290350 48 H 7.821890 7.237683 6.324705 7.910415 11.839931 41 42 43 44 45 41 H 0.000000 42 H 5.989811 0.000000 43 H 10.432960 7.587122 0.000000 44 H 5.409298 4.166864 9.274841 0.000000 45 H 11.589698 9.337792 2.281265 10.236720 0.000000 46 H 8.334649 7.935611 4.777570 7.400922 4.298872 47 H 13.105057 11.246515 4.716192 11.429255 2.459457 48 H 10.351877 10.136226 6.332075 8.995809 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1773118877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230530305 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2588. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2675 1898. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1302 818. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001294 -0.000001675 -0.000001269 2 9 0.000000874 -0.000001220 0.000001095 3 9 -0.000000656 0.000000895 0.000002677 4 8 -0.000000484 0.000000768 0.000000652 5 7 0.000000311 -0.000000456 0.000002460 6 7 0.000000066 -0.000000188 -0.000001416 7 7 -0.000000228 0.000000273 0.000002725 8 7 0.000000255 -0.000000540 0.000004201 9 7 -0.000000817 0.000001215 -0.000003388 10 6 -0.000000130 0.000000125 0.000000501 11 6 0.000000194 -0.000000372 -0.000000667 12 6 0.000000504 -0.000000799 0.000001244 13 6 -0.000000234 0.000000198 0.000001251 14 6 -0.000000395 0.000000670 -0.000001223 15 6 0.000000482 -0.000000616 -0.000001276 16 6 0.000000279 -0.000000302 0.000001139 17 6 -0.000000778 0.000001118 0.000001516 18 6 0.000000654 -0.000000639 -0.000001823 19 6 0.000000053 -0.000000185 0.000001832 20 6 -0.000000933 0.000001366 0.000001977 21 6 0.000000515 -0.000000975 0.000003125 22 6 0.000001073 -0.000001596 -0.000001945 23 6 -0.000000588 0.000000619 0.000002293 24 6 0.000000190 -0.000000280 -0.000002207 25 6 -0.000000072 0.000000234 0.000003459 26 6 0.000000514 -0.000000761 -0.000002777 27 6 -0.000000376 0.000000512 -0.000001824 28 6 0.000000364 -0.000000317 -0.000003190 29 6 -0.000000640 0.000000978 -0.000002246 30 6 -0.000000307 0.000000485 -0.000002763 31 6 -0.000000557 0.000000892 -0.000003154 32 1 0.000000520 -0.000000731 -0.000000569 33 1 0.000000575 -0.000000836 0.000000869 34 1 0.000000985 -0.000001312 0.000001111 35 1 -0.000000751 0.000001057 -0.000001311 36 1 -0.000000577 0.000000839 -0.000000885 37 1 -0.000000211 0.000000344 -0.000002085 38 1 -0.000000606 0.000000794 0.000001287 39 1 -0.000001207 0.000001611 0.000001319 40 1 0.000000458 -0.000000683 0.000001990 41 1 -0.000001463 0.000002007 0.000002273 42 1 0.000001064 -0.000001542 0.000003067 43 1 0.000001511 -0.000002129 -0.000002214 44 1 -0.000000608 0.000000758 0.000004228 45 1 0.000001089 -0.000001416 -0.000003065 46 1 -0.000000658 0.000000927 -0.000001448 47 1 0.000000587 -0.000000736 -0.000003574 48 1 -0.000001133 0.000001625 -0.000001976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004228 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000037 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 3.82D-11 DEPred=-1.60D-11 R=-2.38D+00 Trust test=-2.38D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-3.07126772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53369 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 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-3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00001 -0.00001 0.02243 D103 0.00784 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.010551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761840 -1.632876 2.627165 2 9 0 -3.562650 -1.018327 1.751359 3 9 0 -6.953602 -0.906272 -1.480924 4 8 0 -0.769905 0.275744 -1.203466 5 7 0 -2.138967 1.986193 0.764109 6 7 0 1.556372 -1.068359 0.257616 7 7 0 -1.855405 2.696735 -0.349212 8 7 0 -3.726603 3.486133 0.631576 9 7 0 8.613744 0.927687 -1.745990 10 6 0 -1.497856 -0.216094 -0.101688 11 6 0 -0.873054 -1.582462 0.305145 12 6 0 -1.381986 0.793750 1.068203 13 6 0 -2.971750 -0.418641 -0.466331 14 6 0 -0.802260 -2.536161 -0.888784 15 6 0 0.489354 -1.405854 0.914315 16 6 0 -3.934342 -0.803542 0.467687 17 6 0 -3.417771 -0.208092 -1.772176 18 6 0 2.655964 -0.964133 1.077937 19 6 0 -5.274484 -0.974070 0.158738 20 6 0 -4.752318 -0.368030 -2.134236 21 6 0 -3.261126 2.458863 1.325359 22 6 0 2.411912 -1.233548 2.402326 23 6 0 -5.660329 -0.748628 -1.156096 24 6 0 3.943110 -0.572113 0.491566 25 6 0 -2.836299 3.584669 -0.383275 26 6 0 5.139618 -0.644995 1.221766 27 6 0 3.982996 -0.109350 -0.832974 28 6 0 6.342538 -0.258801 0.652487 29 6 0 5.180532 0.278003 -1.414105 30 6 0 6.367952 0.206235 -0.671348 31 6 0 7.605691 0.603684 -1.263637 32 1 0 -1.531012 -2.008838 1.069242 33 1 0 -0.331499 1.063798 1.198767 34 1 0 -1.765611 0.383487 2.000933 35 1 0 -0.133803 -2.135161 -1.652089 36 1 0 -1.794010 -2.674794 -1.327286 37 1 0 -0.424433 -3.511179 -0.570307 38 1 0 -0.985484 1.225386 -1.277923 39 1 0 -2.686363 0.083356 -2.517767 40 1 0 -5.988712 -1.269692 0.918496 41 1 0 -5.088753 -0.202632 -3.151992 42 1 0 -3.687242 2.035977 2.224055 43 1 0 3.095209 -1.209184 3.239886 44 1 0 -2.900761 4.328113 -1.165683 45 1 0 5.137241 -1.017343 2.241173 46 1 0 3.057555 -0.056059 -1.396290 47 1 0 7.264160 -0.319515 1.222265 48 1 0 5.204201 0.637753 -2.437813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454876 0.000000 3 F 8.771111 4.686017 0.000000 4 O 4.545637 4.266736 6.301765 0.000000 5 N 4.998332 3.468238 6.048738 2.944710 0.000000 6 N 2.562172 5.332744 8.687257 3.058258 4.821032 7 N 5.869781 4.596603 6.344607 2.787339 1.350837 8 N 7.094558 4.644454 5.845459 4.734558 2.188144 9 N 9.345233 12.817293 15.677242 9.421902 11.092422 10 C 3.815775 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373409 2.395721 3.814247 12 C 3.593726 2.916440 6.358539 2.409036 1.444788 13 C 4.998377 2.372116 4.137913 2.423563 2.826789 14 C 3.952749 4.110222 6.391101 2.829643 4.997051 15 C 1.749184 4.155666 7.834815 2.983035 4.293788 16 C 5.235004 1.353551 3.594936 3.737816 3.330744 17 C 6.233247 3.618393 3.615851 2.751131 3.589285 18 C 2.536737 6.255205 9.944589 4.298683 5.638641 19 C 6.554721 2.338541 2.347876 4.869175 4.354434 20 C 7.394370 4.115342 2.358425 4.140095 4.557671 21 C 5.883985 3.516140 5.730073 4.167391 1.340768 22 C 1.712529 6.013774 10.143943 5.040205 5.810420 23 C 7.505945 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623820 11.078841 5.079814 6.603853 25 C 7.016561 5.125604 6.190765 3.986437 2.087555 26 C 4.702765 8.726357 12.394303 6.453834 7.753089 27 C 4.966845 8.027565 10.984721 4.782848 6.664864 28 C 6.077140 9.994856 13.481765 7.370017 8.774302 29 C 6.285552 9.388496 12.191971 5.954165 7.825445 30 C 6.759513 10.294946 13.392418 7.158002 8.808885 31 C 8.184060 11.681308 14.638995 8.382230 10.048952 32 H 2.797435 2.360922 6.092904 3.311163 4.052528 33 H 3.241568 3.883419 7.410409 2.565921 2.075255 34 H 3.293311 2.292754 6.379816 3.357263 2.058590 35 H 4.400736 4.958605 6.931747 2.533446 5.181144 36 H 4.822411 3.917911 5.456433 3.125667 5.120325 37 H 3.893468 4.631722 7.088357 3.855000 5.911124 38 H 5.145145 4.566462 6.340631 0.976646 2.465612 39 H 6.426965 4.495221 4.501525 2.331782 3.832902 40 H 6.972905 2.577328 2.611571 5.841836 5.044319 41 H 8.347077 5.199730 2.601007 4.762146 5.369174 42 H 5.780771 3.093176 5.749156 4.832926 2.128633 43 H 2.449399 6.824898 11.106592 6.073508 6.613358 44 H 7.958249 6.126308 6.627494 4.578609 3.128740 45 H 4.435314 8.713669 12.651277 6.959309 8.009129 46 H 4.893348 7.393292 10.047551 3.846651 5.986815 47 H 6.780769 10.862233 14.484345 8.413365 9.692522 48 H 7.109454 9.856442 12.292755 6.111024 8.123590 6 7 8 9 10 6 N 0.000000 7 N 5.117069 0.000000 8 N 6.985204 2.255322 0.000000 9 N 7.602969 10.709043 12.825079 0.000000 10 C 3.191201 2.945111 4.383089 10.308076 0.000000 11 C 2.483680 4.439000 5.825801 10.025334 1.556552 12 C 3.571897 2.419616 3.596776 10.385193 1.549792 13 C 4.631427 3.311421 4.125829 11.733448 1.531780 14 C 3.005298 5.365021 6.865224 10.069468 2.546779 15 C 1.297568 4.891383 6.464191 8.861623 2.529188 16 C 5.501109 4.152257 4.297828 12.858926 2.570165 17 C 5.440792 3.592190 4.418224 12.085034 2.544930 18 C 1.375824 5.982571 7.793668 6.859205 4.382385 19 C 6.832222 5.042115 4.744779 14.146645 3.860734 20 C 6.783140 4.579432 4.853491 13.434330 3.840033 21 C 6.065448 2.199277 1.324117 12.360834 3.507276 22 C 2.314955 6.420909 7.943067 7.768023 4.753061 23 C 7.360814 5.196059 4.986809 14.384268 4.326840 24 C 2.448983 6.709326 8.678333 5.391741 5.484781 25 C 6.430938 1.323533 1.353615 11.833006 4.039371 26 C 3.734766 7.909834 9.799205 4.832231 6.781707 27 C 2.828002 6.495773 8.631937 4.832480 5.530454 28 C 4.870184 8.771822 10.743024 3.509818 7.876699 29 C 4.212111 7.515895 9.685761 3.509869 6.824034 30 C 5.063484 8.598254 10.693708 2.592090 7.897709 31 C 6.457879 9.732902 11.845726 1.163535 9.213942 32 H 3.327938 4.925409 5.933539 10.929994 2.141520 33 H 2.999319 2.717538 4.209056 9.418465 2.165571 34 H 4.022758 3.298842 3.917529 11.048375 2.202772 35 H 2.764368 5.292317 7.051403 9.268734 2.819078 36 H 4.039505 5.460194 6.747524 11.021548 2.763151 37 H 3.252139 6.374540 7.830148 10.137771 3.497059 38 H 3.752356 1.945285 4.033720 9.615243 1.929745 39 H 5.199038 3.496123 4.751774 11.357859 2.709179 40 H 7.576648 5.867184 5.274214 15.005322 4.724260 41 H 7.518816 5.168795 5.456906 13.820741 4.711589 42 H 6.403067 3.227062 2.154179 12.973197 3.908237 43 H 3.358837 7.255784 8.682534 7.738179 5.766160 44 H 7.142389 2.102567 2.149672 12.020128 4.873401 45 H 4.093864 8.330760 10.071734 5.636194 7.082056 46 H 2.452287 5.728125 7.917333 5.653431 4.738499 47 H 5.836965 9.733128 11.645975 3.491050 8.862081 48 H 4.845907 7.644587 9.863757 3.491083 7.148714 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905661 3.060889 0.000000 15 C 1.502808 2.892032 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827783 4.486796 17 C 3.560863 3.635363 1.395886 3.611259 4.890551 18 C 3.665174 4.404008 5.861184 4.277683 2.217226 19 C 4.445691 4.370796 2.449857 4.851621 5.829165 20 C 4.740688 4.792127 2.440265 4.674923 6.151899 21 C 4.803752 2.523866 3.402047 5.991554 5.401027 22 C 3.912916 4.503719 6.154436 4.781120 2.437232 23 C 5.074299 5.062673 2.795197 5.183393 6.522050 24 C 4.924530 5.527634 6.982579 5.318025 3.578027 25 C 5.570233 3.465695 4.006462 6.469731 6.135880 26 C 6.153963 6.680186 8.288256 6.583072 4.722117 27 C 5.200634 5.763081 6.971268 5.365744 4.115760 28 C 7.344214 7.806981 9.382604 7.655718 5.970264 29 C 6.562244 7.035232 8.236703 6.632441 5.501278 30 C 7.522309 7.964467 9.362827 7.679841 6.298498 31 C 8.895472 9.287192 10.656598 8.982916 7.708695 32 H 1.094783 2.806548 2.638643 2.154765 2.114112 33 H 2.845089 1.092472 3.455590 4.187981 2.617994 34 H 2.745416 1.088793 2.861044 4.219343 3.076905 35 H 2.163962 4.187656 3.522272 1.090995 2.739825 36 H 2.169373 4.235437 2.686734 1.093193 3.442198 37 H 2.165092 4.704682 4.007920 1.093087 2.733404 38 H 3.225330 2.418228 2.703102 3.786058 3.728870 39 H 3.745914 3.881396 2.131158 3.614595 4.907352 40 H 5.161782 5.049964 3.426966 5.636443 6.479498 41 H 5.623864 5.704642 3.426534 5.379730 7.006987 42 H 4.969404 2.862399 3.711503 6.238376 5.568265 43 H 4.949662 5.364068 7.153250 5.830699 3.498206 44 H 6.419488 4.448443 4.798521 7.183219 6.978369 45 H 6.339653 6.867040 8.569991 6.883393 4.849160 46 H 4.546919 5.148341 6.111366 4.615912 3.708975 47 H 8.285553 8.718883 10.374730 8.627698 6.868258 48 H 7.027531 7.462864 8.476372 6.967840 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620447 6.751666 0.000000 19 C 1.385825 2.786133 7.983548 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439784 4.090466 6.840327 4.147247 4.709966 22 C 6.648509 7.243151 1.373373 8.011349 8.523832 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880888 7.709710 1.467739 9.232356 9.085536 25 C 4.602850 4.080710 7.279539 5.198137 4.728723 26 C 9.106619 9.076535 2.508201 10.473387 10.449395 27 C 8.053439 7.460778 2.478558 9.350518 8.835492 28 C 10.292966 10.057097 3.777477 11.649489 11.439999 29 C 9.369728 8.619473 3.758539 10.646544 9.979853 30 C 10.414140 9.856159 4.267155 11.731517 11.230771 31 C 11.753728 11.065004 5.695684 13.054171 12.426687 32 H 2.755105 3.856968 4.315350 3.989154 4.830252 33 H 4.123338 4.468700 3.612760 5.446804 5.718626 34 H 2.909171 4.161244 4.713632 4.189133 5.156046 35 H 4.550907 3.809523 4.075186 5.572596 4.968491 36 H 3.362222 2.986495 5.339824 4.149028 3.837176 37 H 4.552822 4.616812 4.323539 5.521904 5.572778 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524322 3.870426 2.149189 40 H 2.154289 3.869942 8.651544 1.083857 3.414797 41 H 3.846535 2.167049 8.857359 3.404489 1.084607 42 H 3.347948 4.591113 7.109888 3.980610 5.090023 43 H 7.567313 8.279002 2.219688 8.921912 9.548424 44 H 5.483618 4.605680 7.994928 5.958339 5.140050 45 H 9.245787 9.484202 2.740928 10.618024 10.833706 46 H 7.274597 6.488008 2.666022 8.525475 7.850860 47 H 11.234328 11.094266 4.655302 12.600680 12.476546 48 H 9.697022 8.688897 4.628180 10.915260 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853985 0.000000 23 C 4.711878 8.835077 0.000000 24 C 7.860219 2.536350 9.745358 0.000000 25 C 2.089820 7.649739 5.229710 8.000286 0.000000 26 C 8.956403 3.029933 11.059105 1.403614 9.169594 27 C 7.983197 3.768195 9.669892 1.403619 7.768577 28 C 10.003440 4.411563 12.148239 2.425142 10.004804 29 C 9.139059 4.951281 10.892420 2.426003 8.733054 30 C 10.088623 5.212552 12.075855 2.799652 9.808926 31 C 11.323970 6.617405 13.335201 4.228207 10.894790 32 H 4.797838 4.233773 4.857110 5.688928 5.924601 33 H 3.247299 3.775269 6.101368 4.631265 3.889945 34 H 2.645780 4.497512 5.139780 5.981710 4.132600 35 H 6.304792 4.871535 5.719351 4.864114 6.452118 36 H 5.961828 5.803187 4.322944 6.375268 6.415482 37 H 6.876175 4.697766 5.948903 5.370393 7.496875 38 H 3.671116 5.579685 5.075998 5.536527 3.129238 39 H 4.554449 7.206522 3.375028 7.309969 4.103381 40 H 4.637606 8.530742 2.164087 9.965440 5.932718 41 H 5.520005 9.390059 2.146722 9.746106 5.204132 42 H 1.080769 6.922518 4.803385 8.247783 3.149717 43 H 7.584390 1.081201 9.807967 2.945855 8.443406 44 H 3.135163 8.478635 5.778288 8.578884 1.081215 45 H 9.135386 2.738637 11.322595 2.164556 9.573065 46 H 7.325157 4.028998 8.748648 2.148144 7.001329 47 H 10.886306 5.076644 13.148504 3.409853 10.947131 48 H 9.441381 5.892843 11.027369 3.411068 8.806537 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451727 2.451551 1.428555 32 H 6.810332 6.134392 8.076453 7.512754 8.386288 33 H 5.731807 4.911121 6.825720 6.150370 7.008236 34 H 7.024746 6.428095 8.244569 7.740963 8.563139 35 H 6.187779 4.660783 7.125643 5.841417 6.979742 36 H 7.661132 6.340319 8.715499 7.574350 8.680334 37 H 6.510391 5.573766 7.606910 6.818029 7.743763 38 H 6.874855 5.163845 7.721994 6.239858 7.448464 39 H 8.704055 6.881571 9.575418 7.946320 9.241482 40 H 11.149975 10.190634 12.375476 11.514704 12.545641 41 H 11.133059 9.363930 12.047888 10.426383 11.729316 42 H 9.279313 8.531144 10.408281 9.744952 10.622535 43 H 2.927580 4.311148 4.259461 5.312243 5.292637 44 H 9.750866 8.196821 10.477790 9.042809 10.155948 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323107 3.301015 0.000000 34 H 9.926087 2.578043 1.778475 0.000000 35 H 8.218998 3.061664 4.289498 4.727679 0.000000 36 H 9.955242 2.501202 4.743095 4.520059 1.775665 37 H 9.049624 2.483881 4.905983 4.855765 1.774300 38 H 8.613652 4.033235 2.566670 3.473944 3.486924 39 H 10.381231 4.310306 4.507691 4.621310 3.490957 40 H 13.895288 4.521079 6.125993 4.662537 6.452667 41 H 12.859429 5.808504 6.569963 6.159500 5.525930 42 H 11.905704 4.726886 3.641066 2.544243 6.711916 43 H 6.626663 5.172336 4.590745 5.263001 5.934254 44 H 11.147488 6.857700 4.779904 5.184216 7.047450 45 H 4.583085 6.842666 5.943473 7.047652 6.647624 46 H 4.597652 5.563015 4.412945 5.915848 3.817442 47 H 2.673696 8.957247 7.720630 9.090506 8.141765 48 H 2.673388 8.041577 6.637032 8.267128 6.066358 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983410 4.821882 0.000000 39 H 3.133836 4.672216 2.394669 0.000000 40 H 4.961188 6.180777 6.006827 4.954205 0.000000 41 H 4.505160 6.274349 4.731615 2.501101 4.303187 42 H 6.195782 7.016076 4.496710 5.224879 4.234229 43 H 6.849200 5.674913 6.556659 8.261223 9.376041 44 H 7.091665 8.242643 3.647985 4.460052 6.724185 45 H 7.970149 6.712365 7.409563 9.223222 11.207140 46 H 5.513639 4.974368 4.242908 5.854036 9.416267 47 H 9.700412 8.515544 8.757527 10.637812 13.290363 48 H 7.821841 7.237592 6.324782 7.910421 11.839952 41 42 43 44 45 41 H 0.000000 42 H 5.989781 0.000000 43 H 10.432952 7.587136 0.000000 44 H 5.409286 4.166865 9.274823 0.000000 45 H 11.589690 9.337803 2.281255 10.236700 0.000000 46 H 8.334644 7.935729 4.777578 7.401058 4.298872 47 H 13.105046 11.246561 4.716191 11.429276 2.459456 48 H 10.351869 10.136361 6.332084 8.995970 4.963540 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628040 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1767090750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1224501496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3129. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3129. Iteration 1 A^-1*A deviation from orthogonality is 3.67D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001206 -0.000001800 -0.000001594 2 9 0.000000793 -0.000001179 0.000000922 3 9 -0.000000720 0.000000866 0.000002692 4 8 -0.000000659 0.000000775 0.000000436 5 7 0.000000352 -0.000000693 0.000002253 6 7 0.000000267 -0.000000132 -0.000001404 7 7 -0.000000103 0.000000100 0.000002600 8 7 0.000000293 -0.000000365 0.000003880 9 7 -0.000000798 0.000001243 -0.000003408 10 6 0.000000083 -0.000000096 0.000000725 11 6 0.000000120 -0.000000016 -0.000000520 12 6 0.000000495 -0.000000631 0.000001127 13 6 -0.000000192 0.000000335 0.000001004 14 6 -0.000000350 0.000000417 -0.000001326 15 6 0.000000415 -0.000000614 -0.000000899 16 6 0.000000210 -0.000000438 0.000001584 17 6 -0.000000854 0.000001107 0.000001494 18 6 0.000000326 -0.000000775 -0.000001883 19 6 0.000000172 -0.000000168 0.000001917 20 6 -0.000001040 0.000001305 0.000002032 21 6 0.000000774 -0.000000858 0.000003173 22 6 0.000001245 -0.000001530 -0.000001850 23 6 -0.000000444 0.000000771 0.000002040 24 6 0.000000326 -0.000000314 -0.000002173 25 6 -0.000000440 0.000000196 0.000004031 26 6 0.000000710 -0.000000761 -0.000002822 27 6 -0.000000387 0.000000665 -0.000002034 28 6 0.000000261 -0.000000429 -0.000003052 29 6 -0.000000616 0.000000953 -0.000002145 30 6 -0.000000288 0.000000518 -0.000002896 31 6 -0.000000705 0.000000882 -0.000003075 32 1 0.000000548 -0.000000738 -0.000000585 33 1 0.000000541 -0.000000766 0.000000900 34 1 0.000000892 -0.000001399 0.000001091 35 1 -0.000000728 0.000001085 -0.000001311 36 1 -0.000000589 0.000000838 -0.000000899 37 1 -0.000000229 0.000000365 -0.000002074 38 1 -0.000000586 0.000000841 0.000001306 39 1 -0.000001118 0.000001614 0.000001364 40 1 0.000000442 -0.000000685 0.000002002 41 1 -0.000001468 0.000001996 0.000002279 42 1 0.000000978 -0.000001484 0.000003118 43 1 0.000001578 -0.000002083 -0.000002227 44 1 -0.000000542 0.000000668 0.000004235 45 1 0.000001035 -0.000001451 -0.000003016 46 1 -0.000000630 0.000000943 -0.000001425 47 1 0.000000572 -0.000000740 -0.000003591 48 1 -0.000001149 0.000001661 -0.000001998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004235 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000047 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -2.55D-11 DEPred=-2.01D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-4.10760959D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 -0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 0.00000 0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00001 -0.00001 3.12621 D5 -2.85312 0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 -0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 0.00000 0.00000 0.00001 0.00001 3.00617 D9 0.01313 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01164 0.00000 0.00000 0.00001 0.00001 -1.01163 D11 1.06832 0.00000 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0.00000 0.00000 0.00784 D104 -3.12118 -0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.502374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632944 2.627155 2 9 0 -3.562638 -1.018295 1.751376 3 9 0 -6.953624 -0.906244 -1.480871 4 8 0 -0.769911 0.275694 -1.203503 5 7 0 -2.138924 1.986191 0.764064 6 7 0 1.556360 -1.068373 0.257616 7 7 0 -1.855369 2.696708 -0.349274 8 7 0 -3.726525 3.486169 0.631544 9 7 0 8.613710 0.927804 -1.745942 10 6 0 -1.497853 -0.216118 -0.101707 11 6 0 -0.873063 -1.582487 0.305142 12 6 0 -1.381957 0.793741 1.068167 13 6 0 -2.971754 -0.418653 -0.466330 14 6 0 -0.802278 -2.536202 -0.888775 15 6 0 0.489345 -1.405886 0.914311 16 6 0 -3.934341 -0.803525 0.467705 17 6 0 -3.417787 -0.208119 -1.772174 18 6 0 2.655953 -0.964160 1.077936 19 6 0 -5.274489 -0.974039 0.158773 20 6 0 -4.752340 -0.368044 -2.134216 21 6 0 -3.261056 2.458900 1.325334 22 6 0 2.411908 -1.233604 2.402321 23 6 0 -5.660345 -0.748613 -1.156060 24 6 0 3.943096 -0.572115 0.491572 25 6 0 -2.836242 3.584666 -0.383329 26 6 0 5.139610 -0.645045 1.221756 27 6 0 3.982970 -0.109276 -0.832942 28 6 0 6.342526 -0.258821 0.652487 29 6 0 5.180501 0.278107 -1.414062 30 6 0 6.367927 0.206292 -0.671320 31 6 0 7.605661 0.603775 -1.263598 32 1 0 -1.531026 -2.008848 1.069243 33 1 0 -0.331465 1.063775 1.198718 34 1 0 -1.765581 0.383496 2.000906 35 1 0 -0.133811 -2.135220 -1.652081 36 1 0 -1.794027 -2.674826 -1.327281 37 1 0 -0.424466 -3.511221 -0.570285 38 1 0 -0.985477 1.225338 -1.277969 39 1 0 -2.686382 0.083306 -2.517776 40 1 0 -5.988713 -1.269638 0.918544 41 1 0 -5.088783 -0.202659 -3.151971 42 1 0 -3.687163 2.036041 2.224046 43 1 0 3.095207 -1.209250 3.239879 44 1 0 -2.900702 4.328097 -1.165749 45 1 0 5.137241 -1.017455 2.241140 46 1 0 3.057522 -0.055948 -1.396245 47 1 0 7.264154 -0.319572 1.222252 48 1 0 5.204161 0.637917 -2.437749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454870 0.000000 3 F 8.771106 4.686017 0.000000 4 O 4.545667 4.266737 6.301763 0.000000 5 N 4.998365 3.468239 6.048739 2.944710 0.000000 6 N 2.562171 5.332726 8.687257 3.058254 4.820993 7 N 5.869819 4.596601 6.344601 2.787335 1.350837 8 N 7.094588 4.644468 5.845490 4.734566 2.188144 9 N 9.345230 12.817254 15.677241 9.421880 11.092315 10 C 3.815794 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395722 3.814246 12 C 3.593758 2.916440 6.358539 2.409037 1.444788 13 C 4.998385 2.372116 4.137913 2.423562 2.826791 14 C 3.952732 4.110235 6.391119 2.829639 4.997053 15 C 1.749183 4.155656 7.834815 2.983047 4.293781 16 C 5.235002 1.353550 3.594936 3.737816 3.330746 17 C 6.233256 3.618393 3.615851 2.751129 3.589288 18 C 2.536736 6.255185 9.944587 4.298691 5.638611 19 C 6.554716 2.338541 2.347876 4.869174 4.354435 20 C 7.394374 4.115342 2.358425 4.140093 4.557674 21 C 5.884012 3.516156 5.730099 4.167399 1.340768 22 C 1.712529 6.013758 10.143940 5.040229 5.810424 23 C 7.505943 3.595314 1.342728 4.996779 4.854527 24 C 3.975737 7.623794 11.078839 5.079812 6.603798 25 C 7.016597 5.125609 6.190776 3.986441 2.087555 26 C 4.702764 8.726336 12.394302 6.453842 7.753060 27 C 4.966843 8.027529 10.984719 4.782822 6.664757 28 C 6.077139 9.994830 13.481764 7.370017 8.774253 29 C 6.285550 9.388457 12.191970 5.954136 7.825328 30 C 6.759510 10.294912 13.392417 7.157986 8.808796 31 C 8.184057 11.681271 14.638993 8.382210 10.048852 32 H 2.797430 2.360922 6.092896 3.311163 4.052531 33 H 3.241610 3.883417 7.410409 2.565926 2.075255 34 H 3.293335 2.292750 6.379811 3.357263 2.058590 35 H 4.400719 4.958619 6.931778 2.533446 5.181145 36 H 4.822398 3.917934 5.456456 3.125652 5.120327 37 H 3.893438 4.631729 7.088368 3.854999 5.911124 38 H 5.145180 4.566462 6.340629 0.976647 2.465611 39 H 6.426978 4.495221 4.501526 2.331778 3.832905 40 H 6.972895 2.577328 2.611570 5.841835 5.044320 41 H 8.347082 5.199730 2.601008 4.762144 5.369178 42 H 5.780791 3.093201 5.749192 4.832937 2.128633 43 H 2.449401 6.824882 11.106588 6.073535 6.613367 44 H 7.958286 6.126311 6.627503 4.578610 3.128740 45 H 4.435312 8.713655 12.651274 6.959328 8.009133 46 H 4.893346 7.393251 10.047547 3.846606 5.986678 47 H 6.780768 10.862210 14.484345 8.413371 9.692489 48 H 7.109452 9.856398 12.292753 6.110982 8.123444 6 7 8 9 10 6 N 0.000000 7 N 5.117035 0.000000 8 N 6.985166 2.255322 0.000000 9 N 7.602970 10.708937 12.824939 0.000000 10 C 3.191186 2.945108 4.383100 10.308044 0.000000 11 C 2.483681 4.438996 5.825809 10.025337 1.556551 12 C 3.571858 2.419616 3.596777 10.385112 1.549792 13 C 4.631420 3.311417 4.125850 11.733427 1.531781 14 C 3.005313 5.365017 6.865242 10.069503 2.546780 15 C 1.297569 4.891380 6.464187 8.861623 2.529189 16 C 5.501098 4.152253 4.297849 12.858901 2.570166 17 C 5.440792 3.592187 4.418251 12.085029 2.544930 18 C 1.375824 5.982551 7.793634 6.859204 4.382378 19 C 6.832216 5.042110 4.744804 14.146626 3.860735 20 C 6.783142 4.579428 4.853523 13.434332 3.840034 21 C 6.065408 2.199277 1.324118 12.360706 3.507286 22 C 2.314956 6.420924 7.943063 7.768019 4.753069 23 C 7.360812 5.196054 4.986840 14.384262 4.326840 24 C 2.448983 6.709279 8.678268 5.391740 5.484765 25 C 6.430904 1.323533 1.353615 11.832879 4.039376 26 C 3.734763 7.909816 9.799165 4.832231 6.781700 27 C 2.828006 6.495666 8.631816 4.832480 5.530419 28 C 4.870183 8.771782 10.742959 3.509818 7.876686 29 C 4.212115 7.515775 9.685622 3.509868 6.823998 30 C 5.063485 8.598168 10.693597 2.592090 7.897683 31 C 6.457880 9.732803 11.845598 1.163535 9.213912 32 H 3.327940 4.925408 5.933550 10.929998 2.141519 33 H 2.999269 2.717542 4.209051 9.418368 2.165571 34 H 4.022720 3.298841 3.917529 11.048295 2.202771 35 H 2.764378 5.292314 7.051422 9.268767 2.819082 36 H 4.039515 5.460186 6.747548 11.021579 2.763149 37 H 3.252168 6.374536 7.830163 10.137837 3.497059 38 H 3.752342 1.945280 4.033725 9.615192 1.929745 39 H 5.199041 3.496119 4.751799 11.357860 2.709178 40 H 7.576639 5.867179 5.274237 15.005299 4.724261 41 H 7.518821 5.168791 5.456940 13.820752 4.711589 42 H 6.403028 3.227062 2.154179 12.973067 3.908251 43 H 3.358837 7.255807 8.682534 7.738171 5.766170 44 H 7.142357 2.102566 2.149672 12.019996 4.873404 45 H 4.093858 8.330778 10.071732 5.636195 7.082059 46 H 2.452295 5.727981 7.917185 5.653431 4.738452 47 H 5.836963 9.733105 11.645927 3.491050 8.862073 48 H 4.845913 7.644431 9.863582 3.491082 7.148669 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905659 3.060899 0.000000 15 C 1.502808 2.892024 3.854867 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827797 4.486791 17 C 3.560863 3.635363 1.395886 3.611267 4.890555 18 C 3.665174 4.403979 5.861179 4.277690 2.217225 19 C 4.445693 4.370795 2.449857 4.851638 5.829161 20 C 4.740688 4.792128 2.440265 4.674936 6.151902 21 C 4.803760 2.523866 3.402068 5.991571 5.401020 22 C 3.912916 4.503721 6.154438 4.781115 2.437232 23 C 5.074300 5.062672 2.795197 5.183410 6.522050 24 C 4.924530 5.527587 6.982569 5.318042 3.578027 25 C 5.570236 3.465695 4.006471 6.469738 6.135878 26 C 6.153960 6.680160 8.288252 6.583073 4.722115 27 C 5.200639 5.762994 6.971248 5.365788 4.115763 28 C 7.344213 7.806940 9.382596 7.655728 5.970262 29 C 6.562249 7.035140 8.236681 6.632488 5.501281 30 C 7.522311 7.964397 9.362811 7.679870 6.298498 31 C 8.895473 9.287114 10.656580 8.982949 7.708695 32 H 1.094783 2.806551 2.638637 2.154765 2.114111 33 H 2.845085 1.092472 3.455590 4.187974 2.617984 34 H 2.745413 1.088793 2.861040 4.219342 3.076892 35 H 2.163962 4.187653 3.522290 1.090995 2.739822 36 H 2.169374 4.235438 2.686744 1.093193 3.442199 37 H 2.165093 4.704680 4.007924 1.093087 2.733407 38 H 3.225331 2.418228 2.703101 3.786055 3.728878 39 H 3.745912 3.881396 2.131157 3.614598 4.907358 40 H 5.161784 5.049963 3.426966 5.636462 6.479492 41 H 5.623865 5.704642 3.426534 5.379741 7.006991 42 H 4.969416 2.862401 3.711530 6.238399 5.568257 43 H 4.949662 5.364075 7.153254 5.830692 3.498206 44 H 6.419489 4.448442 4.798528 7.183224 6.978369 45 H 6.339646 6.867040 8.569992 6.883374 4.849154 46 H 4.546927 5.148231 6.111339 4.615976 3.708980 47 H 8.285550 8.718855 10.374725 8.627699 6.868256 48 H 7.027539 7.462753 8.476344 6.967902 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620436 6.751670 0.000000 19 C 1.385825 2.786133 7.983538 0.000000 20 C 2.762021 1.392007 8.096671 2.428512 0.000000 21 C 3.439805 4.090490 6.840289 4.147270 4.709993 22 C 6.648502 7.243159 1.373373 8.011340 8.523837 23 C 2.370384 2.387634 8.613827 1.388700 1.387839 24 C 7.880872 7.709710 1.467739 9.232344 9.085539 25 C 4.602858 4.080723 7.279514 5.198145 4.728737 26 C 9.106608 9.076539 2.508201 10.473378 10.449400 27 C 8.053414 7.460772 2.478558 9.350501 8.835491 28 C 10.292951 10.057100 3.777476 11.649478 11.440004 29 C 9.369702 8.619467 3.758539 10.646525 9.979852 30 C 10.414118 9.856156 4.267154 11.731500 11.230773 31 C 11.753704 11.065000 5.695683 13.054153 12.426689 32 H 2.755100 3.856960 4.315350 3.989148 4.830244 33 H 4.123337 4.468702 3.612724 5.446803 5.718627 34 H 2.909166 4.161241 4.713599 4.189128 5.156043 35 H 4.550927 3.809546 4.075188 5.572621 4.968518 36 H 3.362244 2.986497 5.339829 4.149054 3.837186 37 H 4.552830 4.616816 4.323556 5.521914 5.572785 38 H 3.982394 2.866211 4.858416 5.029623 4.178669 39 H 3.355141 1.084345 6.524330 3.870426 2.149190 40 H 2.154289 3.869942 8.651531 1.083857 3.414797 41 H 3.846536 2.167049 8.857367 3.404489 1.084607 42 H 3.347979 4.591143 7.109845 3.980645 5.090057 43 H 7.567305 8.279011 2.219687 8.921903 9.548430 44 H 5.483624 4.605690 7.994906 5.958345 5.140061 45 H 9.245780 9.484209 2.740926 10.618016 10.833711 46 H 7.274568 6.487997 2.666023 8.525455 7.850857 47 H 11.234315 11.094271 4.655301 12.600670 12.476552 48 H 9.696991 8.688887 4.628180 10.915239 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853977 0.000000 23 C 4.711905 8.835075 0.000000 24 C 7.860154 2.536349 9.745354 0.000000 25 C 2.089819 7.649747 5.229721 8.000231 0.000000 26 C 8.956361 3.029933 11.059104 1.403614 9.169567 27 C 7.983082 3.768192 9.669885 1.403619 7.768462 28 C 10.003375 4.411562 12.148236 2.425141 10.004753 29 C 9.138929 4.951278 10.892413 2.426002 8.732921 30 C 10.088518 5.212548 12.075850 2.799651 9.808827 31 C 11.323851 6.617401 13.335195 4.228205 10.894674 32 H 4.797850 4.233772 4.857102 5.688929 5.924606 33 H 3.247293 3.775275 6.101368 4.631205 3.889945 34 H 2.645779 4.497505 5.139776 5.981661 4.132599 35 H 6.304808 4.871526 5.719379 4.864126 6.452128 36 H 5.961852 5.803183 4.322965 6.375281 6.415488 37 H 6.876188 4.697759 5.948913 5.370427 7.496881 38 H 3.671120 5.579709 5.075996 5.536511 3.129239 39 H 4.554470 7.206536 3.375028 7.309975 4.103394 40 H 4.637628 8.530728 2.164087 9.965424 5.932724 41 H 5.520031 9.390068 2.146722 9.746115 5.204148 42 H 1.080769 6.922501 4.803422 8.247715 3.149716 43 H 7.584385 1.081201 9.807964 2.945852 8.443420 44 H 3.135163 8.478647 5.778296 8.578832 1.081215 45 H 9.135379 2.738639 11.322593 2.164555 9.573076 46 H 7.325018 4.028994 8.748639 2.148144 7.001180 47 H 10.886256 5.076643 13.148502 3.409852 10.947098 48 H 9.441222 5.892838 11.027361 3.411068 8.806364 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134397 8.076453 7.512759 8.386291 33 H 5.731776 4.911012 6.825671 6.150257 7.008151 34 H 7.024716 6.428013 8.244525 7.740876 8.563069 35 H 6.187773 4.660829 7.125647 5.841465 6.979769 36 H 7.661131 6.340356 8.715506 7.574390 8.680359 37 H 6.510401 5.573842 7.606935 6.818110 7.743819 38 H 6.874857 5.163788 7.721983 6.239796 7.448425 39 H 8.704065 6.881570 9.575427 7.946319 9.241485 40 H 11.149962 10.190614 12.375459 11.514682 12.545621 41 H 11.133069 9.363937 12.047900 10.426392 11.729326 42 H 9.279264 8.531031 10.408211 9.744825 10.622428 43 H 2.927581 4.311141 4.259459 5.312235 5.292630 44 H 9.750843 8.196705 10.477742 9.042672 10.155847 45 H 1.085283 3.406921 2.133554 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323014 3.301019 0.000000 34 H 9.926010 2.578046 1.778475 0.000000 35 H 8.219029 3.061664 4.289487 4.727676 0.000000 36 H 9.955270 2.501205 4.743090 4.520063 1.775665 37 H 9.049686 2.483878 4.905977 4.855762 1.774301 38 H 8.613606 4.033235 2.566674 3.473943 3.486925 39 H 10.381233 4.310298 4.507692 4.621307 3.490975 40 H 13.895266 4.521075 6.125992 4.662533 6.452692 41 H 12.859440 5.808495 6.569965 6.159497 5.525958 42 H 11.905584 4.726904 3.641059 2.544243 6.711937 43 H 6.626655 5.172335 4.590758 5.262998 5.934244 44 H 11.147368 6.857702 4.779904 5.184215 7.047459 45 H 4.583086 6.842659 5.943476 7.047647 6.647598 46 H 4.597651 5.563023 4.412805 5.915748 3.817516 47 H 2.673696 8.957245 7.720597 9.090473 8.141760 48 H 2.673387 8.041586 6.636897 8.267024 6.066424 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983398 4.821881 0.000000 39 H 3.133826 4.672217 2.394668 0.000000 40 H 4.961217 6.180789 6.006825 4.954205 0.000000 41 H 4.505166 6.274356 4.731614 2.501102 4.303187 42 H 6.195817 7.016095 4.496717 5.224904 4.234263 43 H 6.849195 5.674902 6.556688 8.261239 9.376025 44 H 7.091667 8.242647 3.647985 4.460063 6.724190 45 H 7.970131 6.712344 7.409584 9.223234 11.207128 46 H 5.513692 4.974471 4.242821 5.854029 9.416245 47 H 9.700411 8.515556 8.757526 10.637823 13.290348 48 H 7.821895 7.237694 6.324696 7.910415 11.839928 41 42 43 44 45 41 H 0.000000 42 H 5.989815 0.000000 43 H 10.432961 7.587119 0.000000 44 H 5.409300 4.166864 9.274842 0.000000 45 H 11.589699 9.337786 2.281264 10.236716 0.000000 46 H 8.334650 7.935598 4.777570 7.400907 4.298872 47 H 13.105058 11.246504 4.716191 11.429247 2.459457 48 H 10.351878 10.136209 6.332075 8.995789 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865691 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1774390308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1231801843 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2406 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3344 2804. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001310 -0.000001662 -0.000001200 2 9 0.000000884 -0.000001236 0.000001150 3 9 -0.000000636 0.000000900 0.000002676 4 8 -0.000000455 0.000000753 0.000000690 5 7 0.000000253 -0.000000371 0.000002499 6 7 0.000000031 -0.000000209 -0.000001422 7 7 -0.000000217 0.000000293 0.000002717 8 7 0.000000249 -0.000000616 0.000004297 9 7 -0.000000841 0.000001206 -0.000003378 10 6 -0.000000168 0.000000169 0.000000457 11 6 0.000000211 -0.000000456 -0.000000714 12 6 0.000000521 -0.000000823 0.000001262 13 6 -0.000000227 0.000000178 0.000001271 14 6 -0.000000412 0.000000713 -0.000001196 15 6 0.000000494 -0.000000599 -0.000001334 16 6 0.000000262 -0.000000273 0.000001045 17 6 -0.000000752 0.000001119 0.000001517 18 6 0.000000712 -0.000000609 -0.000001827 19 6 0.000000023 -0.000000186 0.000001799 20 6 -0.000000924 0.000001374 0.000001979 21 6 0.000000452 -0.000001007 0.000003144 22 6 0.000001030 -0.000001611 -0.000001945 23 6 -0.000000598 0.000000589 0.000002359 24 6 0.000000182 -0.000000268 -0.000002213 25 6 0.000000010 0.000000252 0.000003355 26 6 0.000000472 -0.000000762 -0.000002770 27 6 -0.000000377 0.000000485 -0.000001790 28 6 0.000000369 -0.000000316 -0.000003176 29 6 -0.000000678 0.000000988 -0.000002274 30 6 -0.000000312 0.000000481 -0.000002751 31 6 -0.000000479 0.000000907 -0.000003187 32 1 0.000000526 -0.000000731 -0.000000567 33 1 0.000000579 -0.000000846 0.000000866 34 1 0.000000998 -0.000001295 0.000001116 35 1 -0.000000753 0.000001055 -0.000001312 36 1 -0.000000571 0.000000840 -0.000000880 37 1 -0.000000210 0.000000347 -0.000002089 38 1 -0.000000615 0.000000787 0.000001289 39 1 -0.000001226 0.000001609 0.000001316 40 1 0.000000467 -0.000000682 0.000001986 41 1 -0.000001463 0.000002010 0.000002267 42 1 0.000001088 -0.000001535 0.000003035 43 1 0.000001503 -0.000002139 -0.000002209 44 1 -0.000000622 0.000000783 0.000004215 45 1 0.000001102 -0.000001412 -0.000003077 46 1 -0.000000659 0.000000925 -0.000001455 47 1 0.000000599 -0.000000738 -0.000003566 48 1 -0.000001130 0.000001621 -0.000001979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004297 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000053 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 2.59D-11 DEPred=-2.50D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-5.61310835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190241D-03 Quartic linear search produced a step of -0.75590. Iteration 1 RMS(Cart)= 0.00004358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 -0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 -0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R32 2.59530 0.00000 -0.00000 0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 0.00000 2.62264 R37 2.04961 0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 -0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04982 0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 -0.00000 0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65020 0.00000 0.00000 -0.00000 0.00000 2.65021 R50 2.05099 -0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 -0.00000 0.00000 2.69958 A1 1.56207 -0.00000 -0.00000 0.00000 -0.00000 1.56207 A2 1.85976 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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 0.000044 0.000004 NO Predicted change in Energy=-3.013010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632894 2.627162 2 9 0 -3.562648 -1.018317 1.751363 3 9 0 -6.953607 -0.906263 -1.480911 4 8 0 -0.769907 0.275731 -1.203475 5 7 0 -2.138956 1.986192 0.764099 6 7 0 1.556369 -1.068364 0.257616 7 7 0 -1.855397 2.696728 -0.349227 8 7 0 -3.726584 3.486141 0.631569 9 7 0 8.613735 0.927720 -1.745977 10 6 0 -1.497856 -0.216100 -0.101693 11 6 0 -0.873056 -1.582468 0.305144 12 6 0 -1.381979 0.793748 1.068194 13 6 0 -2.971751 -0.418644 -0.466331 14 6 0 -0.802265 -2.536171 -0.888782 15 6 0 0.489351 -1.405862 0.914313 16 6 0 -3.934342 -0.803537 0.467692 17 6 0 -3.417775 -0.208099 -1.772176 18 6 0 2.655962 -0.964142 1.077936 19 6 0 -5.274486 -0.974061 0.158746 20 6 0 -4.752323 -0.368033 -2.134232 21 6 0 -3.261108 2.458872 1.325354 22 6 0 2.411912 -1.233564 2.402324 23 6 0 -5.660333 -0.748623 -1.156087 24 6 0 3.943107 -0.572115 0.491567 25 6 0 -2.836285 3.584668 -0.383287 26 6 0 5.139616 -0.645005 1.221764 27 6 0 3.982991 -0.109336 -0.832968 28 6 0 6.342534 -0.258803 0.652488 29 6 0 5.180525 0.278026 -1.414095 30 6 0 6.367946 0.206250 -0.671341 31 6 0 7.605683 0.603709 -1.263627 32 1 0 -1.531015 -2.008841 1.069242 33 1 0 -0.331490 1.063792 1.198755 34 1 0 -1.765603 0.383489 2.000927 35 1 0 -0.133807 -2.135174 -1.652088 36 1 0 -1.794015 -2.674803 -1.327284 37 1 0 -0.424440 -3.511188 -0.570302 38 1 0 -0.985482 1.225374 -1.277934 39 1 0 -2.686367 0.083342 -2.517769 40 1 0 -5.988714 -1.269676 0.918508 41 1 0 -5.088759 -0.202639 -3.151988 42 1 0 -3.687222 2.035993 2.224054 43 1 0 3.095210 -1.209204 3.239883 44 1 0 -2.900747 4.328108 -1.165699 45 1 0 5.137240 -1.017366 2.241166 46 1 0 3.057548 -0.056038 -1.396282 47 1 0 7.264157 -0.319523 1.222264 48 1 0 5.204192 0.637788 -2.437799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454876 0.000000 3 F 8.771110 4.686017 0.000000 4 O 4.545644 4.266736 6.301764 0.000000 5 N 4.998341 3.468237 6.048738 2.944710 0.000000 6 N 2.562172 5.332741 8.687257 3.058257 4.821023 7 N 5.869791 4.596601 6.344604 2.787338 1.350837 8 N 7.094566 4.644455 5.845466 4.734560 2.188144 9 N 9.345232 12.817284 15.677241 9.421896 11.092394 10 C 3.815780 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105434 6.373409 2.395721 3.814247 12 C 3.593735 2.916440 6.358539 2.409036 1.444788 13 C 4.998380 2.372116 4.137913 2.423563 2.826789 14 C 3.952745 4.110227 6.391105 2.829642 4.997052 15 C 1.749184 4.155664 7.834815 2.983038 4.293786 16 C 5.235004 1.353551 3.594936 3.737816 3.330744 17 C 6.233249 3.618393 3.615851 2.751130 3.589286 18 C 2.536737 6.255202 9.944589 4.298685 5.638634 19 C 6.554721 2.338541 2.347876 4.869175 4.354434 20 C 7.394372 4.115342 2.358425 4.140094 4.557673 21 C 5.883993 3.516142 5.730080 4.167393 1.340768 22 C 1.712529 6.013772 10.143943 5.040211 5.810423 23 C 7.505945 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623815 11.078840 5.079814 6.603840 25 C 7.016571 5.125603 6.190766 3.986438 2.087555 26 C 4.702765 8.726353 12.394303 6.453836 7.753081 27 C 4.966845 8.027558 10.984721 4.782843 6.664840 28 C 6.077139 9.994850 13.481765 7.370017 8.774289 29 C 6.285552 9.388488 12.191971 5.954158 7.825418 30 C 6.759512 10.294938 13.392418 7.157998 8.808863 31 C 8.184059 11.681299 14.638994 8.382225 10.048926 32 H 2.797433 2.360924 6.092903 3.311163 4.052529 33 H 3.241579 3.883418 7.410409 2.565922 2.075255 34 H 3.293317 2.292753 6.379815 3.357263 2.058590 35 H 4.400733 4.958609 6.931753 2.533445 5.181143 36 H 4.822407 3.917918 5.456439 3.125665 5.120326 37 H 3.893459 4.631727 7.088361 3.854999 5.911124 38 H 5.145154 4.566462 6.340630 0.976646 2.465612 39 H 6.426968 4.495221 4.501525 2.331781 3.832904 40 H 6.972904 2.577328 2.611570 5.841835 5.044319 41 H 8.347078 5.199730 2.601008 4.762145 5.369176 42 H 5.780777 3.093181 5.749166 4.832929 2.128633 43 H 2.449399 6.824896 11.106592 6.073516 6.613362 44 H 7.958259 6.126306 6.627494 4.578609 3.128740 45 H 4.435313 8.713666 12.651276 6.959313 8.009128 46 H 4.893348 7.393284 10.047550 3.846642 5.986785 47 H 6.780769 10.862227 14.484345 8.413366 9.692512 48 H 7.109454 9.856432 12.292754 6.111014 8.123556 6 7 8 9 10 6 N 0.000000 7 N 5.117061 0.000000 8 N 6.985195 2.255322 0.000000 9 N 7.602970 10.709016 12.825043 0.000000 10 C 3.191198 2.945110 4.383092 10.308068 0.000000 11 C 2.483680 4.438999 5.825803 10.025335 1.556552 12 C 3.571888 2.419616 3.596776 10.385172 1.549792 13 C 4.631425 3.311419 4.125834 11.733442 1.531781 14 C 3.005302 5.365020 6.865228 10.069477 2.546779 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501107 4.152255 4.297832 12.858920 2.570165 17 C 5.440792 3.592189 4.418231 12.085032 2.544930 18 C 1.375824 5.982567 7.793661 6.859204 4.382384 19 C 6.832221 5.042112 4.744783 14.146640 3.860734 20 C 6.783140 4.579430 4.853499 13.434330 3.840033 21 C 6.065439 2.199277 1.324117 12.360801 3.507278 22 C 2.314956 6.420915 7.943068 7.768022 4.753064 23 C 7.360813 5.196057 4.986816 14.384266 4.326840 24 C 2.448983 6.709315 8.678318 5.391741 5.484777 25 C 6.430931 1.323533 1.353615 11.832973 4.039372 26 C 3.734765 7.909828 9.799194 4.832231 6.781705 27 C 2.828003 6.495750 8.631910 4.832480 5.530446 28 C 4.870184 8.771811 10.743007 3.509818 7.876695 29 C 4.212112 7.515867 9.685728 3.509869 6.824026 30 C 5.063484 8.598232 10.693680 2.592090 7.897703 31 C 6.457879 9.732876 11.845694 1.163535 9.213935 32 H 3.327938 4.925409 5.933541 10.929995 2.141520 33 H 2.999307 2.717539 4.209054 9.418440 2.165570 34 H 4.022749 3.298842 3.917530 11.048354 2.202772 35 H 2.764371 5.292315 7.051406 9.268745 2.819078 36 H 4.039508 5.460193 6.747530 11.021558 2.763151 37 H 3.252144 6.374538 7.830152 10.137787 3.497059 38 H 3.752353 1.945284 4.033721 9.615229 1.929745 39 H 5.199038 3.496122 4.751781 11.357858 2.709179 40 H 7.576647 5.867181 5.274217 15.005317 4.724260 41 H 7.518817 5.168794 5.456915 13.820743 4.711589 42 H 6.403059 3.227062 2.154179 12.973163 3.908241 43 H 3.358837 7.255792 8.682536 7.738176 5.766163 44 H 7.142381 2.102567 2.149672 12.020094 4.873401 45 H 4.093863 8.330762 10.071731 5.636194 7.082056 46 H 2.452288 5.728094 7.917301 5.653431 4.738489 47 H 5.836965 9.733120 11.645961 3.491050 8.862078 48 H 4.845909 7.644551 9.863716 3.491083 7.148704 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060892 0.000000 15 C 1.502808 2.892030 3.854868 2.489382 0.000000 16 C 3.163010 3.070258 1.395394 3.827787 4.486796 17 C 3.560863 3.635363 1.395886 3.611260 4.890552 18 C 3.665174 4.404002 5.861183 4.277684 2.217225 19 C 4.445692 4.370796 2.449857 4.851625 5.829164 20 C 4.740688 4.792128 2.440265 4.674926 6.151900 21 C 4.803754 2.523866 3.402053 5.991558 5.401026 22 C 3.912916 4.503720 6.154437 4.781118 2.437232 23 C 5.074299 5.062673 2.795197 5.183397 6.522050 24 C 4.924530 5.527623 6.982577 5.318029 3.578027 25 C 5.570233 3.465695 4.006463 6.469732 6.135880 26 C 6.153962 6.680178 8.288255 6.583073 4.722117 27 C 5.200635 5.763061 6.971264 5.365754 4.115761 28 C 7.344214 7.806970 9.382602 7.655722 5.970264 29 C 6.562245 7.035210 8.236698 6.632453 5.501279 30 C 7.522310 7.964450 9.362823 7.679848 6.298498 31 C 8.895472 9.287172 10.656594 8.982925 7.708695 32 H 1.094783 2.806549 2.638642 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187979 2.617992 34 H 2.745415 1.088793 2.861043 4.219342 3.076902 35 H 2.163962 4.187655 3.522275 1.090995 2.739825 36 H 2.169374 4.235438 2.686737 1.093193 3.442199 37 H 2.165092 4.704682 4.007922 1.093087 2.733404 38 H 3.225330 2.418228 2.703101 3.786058 3.728872 39 H 3.745913 3.881397 2.131158 3.614594 4.907353 40 H 5.161783 5.049964 3.426966 5.636449 6.479498 41 H 5.623864 5.704642 3.426534 5.379731 7.006987 42 H 4.969407 2.862400 3.711511 6.238382 5.568263 43 H 4.949662 5.364071 7.153252 5.830697 3.498206 44 H 6.419487 4.448442 4.798521 7.183219 6.978369 45 H 6.339652 6.867038 8.569991 6.883390 4.849158 46 H 4.546920 5.148317 6.111361 4.615925 3.708977 47 H 8.285553 8.718875 10.374729 8.627700 6.868258 48 H 7.027533 7.462838 8.476366 6.967855 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620445 6.751667 0.000000 19 C 1.385825 2.786133 7.983546 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439788 4.090473 6.840318 4.147251 4.709973 22 C 6.648509 7.243153 1.373373 8.011348 8.523834 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880884 7.709710 1.467739 9.232354 9.085537 25 C 4.602851 4.080713 7.279534 5.198137 4.728726 26 C 9.106617 9.076535 2.508201 10.473385 10.449396 27 C 8.053433 7.460777 2.478558 9.350514 8.835492 28 C 10.292963 10.057097 3.777476 11.649487 11.440000 29 C 9.369723 8.619472 3.758539 10.646539 9.979852 30 C 10.414135 9.856158 4.267155 11.731513 11.230771 31 C 11.753722 11.065002 5.695684 13.054166 12.426687 32 H 2.755105 3.856967 4.315350 3.989154 4.830250 33 H 4.123338 4.468701 3.612752 5.446804 5.718626 34 H 2.909170 4.161244 4.713624 4.189132 5.156047 35 H 4.550911 3.809526 4.075188 5.572601 4.968495 36 H 3.362228 2.986496 5.339825 4.149035 3.837179 37 H 4.552826 4.616812 4.323541 5.521909 5.572780 38 H 3.982394 2.866211 4.858417 5.029624 4.178670 39 H 3.355141 1.084345 6.524323 3.870426 2.149189 40 H 2.154289 3.869942 8.651542 1.083857 3.414797 41 H 3.846535 2.167049 8.857361 3.404489 1.084607 42 H 3.347955 4.591122 7.109879 3.980619 5.090033 43 H 7.567312 8.279004 2.219687 8.921911 9.548426 44 H 5.483618 4.605681 7.994924 5.958337 5.140051 45 H 9.245785 9.484203 2.740927 10.618022 10.833707 46 H 7.274591 6.488006 2.666022 8.525471 7.850859 47 H 11.234324 11.094267 4.655302 12.600677 12.476547 48 H 9.697015 8.688895 4.628180 10.915256 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853985 0.000000 23 C 4.711885 8.835077 0.000000 24 C 7.860204 2.536349 9.745357 0.000000 25 C 2.089819 7.649742 5.229711 8.000273 0.000000 26 C 8.956391 3.029933 11.059105 1.403614 9.169586 27 C 7.983171 3.768195 9.669891 1.403619 7.768552 28 C 10.003422 4.411562 12.148238 2.425141 10.004790 29 C 9.139029 4.951280 10.892418 2.426003 8.733023 30 C 10.088597 5.212551 12.075854 2.799651 9.808902 31 C 11.323939 6.617403 13.335199 4.228206 10.894761 32 H 4.797841 4.233773 4.857109 5.688928 5.924602 33 H 3.247297 3.775272 6.101368 4.631251 3.889945 34 H 2.645780 4.497511 5.139780 5.981698 4.132600 35 H 6.304795 4.871534 5.719356 4.864118 6.452119 36 H 5.961835 5.803186 4.322950 6.375272 6.415484 37 H 6.876178 4.697762 5.948906 5.370399 7.496876 38 H 3.671117 5.579692 5.075997 5.536524 3.129238 39 H 4.554456 7.206525 3.375028 7.309970 4.103385 40 H 4.637610 8.530740 2.164087 9.965437 5.932717 41 H 5.520013 9.390061 2.146722 9.746108 5.204136 42 H 1.080769 6.922515 4.803395 8.247767 3.149717 43 H 7.584391 1.081201 9.807967 2.945854 8.443412 44 H 3.135163 8.478639 5.778287 8.578872 1.081215 45 H 9.135382 2.738636 11.322594 2.164555 9.573065 46 H 7.325127 4.028997 8.748646 2.148144 7.001297 47 H 10.886291 5.076643 13.148503 3.409853 10.947120 48 H 9.441344 5.892842 11.027367 3.411068 8.806497 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810332 6.134393 8.076453 7.512755 8.386289 33 H 5.731798 4.911096 6.825706 6.150343 7.008215 34 H 7.024737 6.428076 8.244557 7.740942 8.563121 35 H 6.187780 4.660794 7.125647 5.841429 6.979751 36 H 7.661133 6.340328 8.715503 7.574361 8.680341 37 H 6.510394 5.573781 7.606916 6.818046 7.743775 38 H 6.874855 5.163833 7.721991 6.239844 7.448454 39 H 8.704057 6.881570 9.575419 7.946319 9.241482 40 H 11.149973 10.190630 12.375472 11.514699 12.545637 41 H 11.133061 9.363931 12.047890 10.426385 11.729318 42 H 9.279300 8.531118 10.408263 9.744923 10.622508 43 H 2.927580 4.311146 4.259460 5.312241 5.292635 44 H 9.750859 8.196796 10.477777 9.042777 10.155923 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323083 3.301016 0.000000 34 H 9.926067 2.578044 1.778475 0.000000 35 H 8.219008 3.061664 4.289495 4.727678 0.000000 36 H 9.955250 2.501202 4.743094 4.520060 1.775665 37 H 9.049638 2.483881 4.905981 4.855765 1.774301 38 H 8.613640 4.033236 2.566671 3.473944 3.486922 39 H 10.381230 4.310304 4.507691 4.621310 3.490957 40 H 13.895283 4.521080 6.125993 4.662537 6.452672 41 H 12.859431 5.808502 6.569963 6.159500 5.525934 42 H 11.905674 4.726891 3.641065 2.544244 6.711920 43 H 6.626660 5.172336 4.590750 5.263001 5.934253 44 H 11.147457 6.857700 4.779904 5.184215 7.047450 45 H 4.583085 6.842664 5.943471 7.047649 6.647621 46 H 4.597651 5.563017 4.412914 5.915825 3.817459 47 H 2.673696 8.957247 7.720620 9.090496 8.141767 48 H 2.673387 8.041579 6.637001 8.267103 6.066375 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983409 4.821881 0.000000 39 H 3.133834 4.672215 2.394669 0.000000 40 H 4.961195 6.180783 6.006826 4.954205 0.000000 41 H 4.505162 6.274351 4.731615 2.501101 4.303187 42 H 6.195792 7.016082 4.496712 5.224887 4.234237 43 H 6.849198 5.674908 6.556667 8.261227 9.376039 44 H 7.091666 8.242643 3.647985 4.460055 6.724183 45 H 7.970146 6.712361 7.409567 9.223224 11.207138 46 H 5.513651 4.974389 4.242890 5.854034 9.416263 47 H 9.700414 8.515547 8.757525 10.637814 13.290359 48 H 7.821855 7.237614 6.324762 7.910419 11.839947 41 42 43 44 45 41 H 0.000000 42 H 5.989791 0.000000 43 H 10.432954 7.587133 0.000000 44 H 5.409289 4.166864 9.274830 0.000000 45 H 11.589692 9.337796 2.281256 10.236702 0.000000 46 H 8.334645 7.935701 4.777576 7.401025 4.298872 47 H 13.105048 11.246544 4.716190 11.429266 2.459456 48 H 10.351871 10.136326 6.332082 8.995929 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1768785984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1226196934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-108094.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3059 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001268 -0.000001789 -0.000001441 2 9 0.000000851 -0.000001218 0.000001054 3 9 -0.000000668 0.000000886 0.000002694 4 8 -0.000000572 0.000000743 0.000000519 5 7 0.000000220 -0.000000641 0.000002352 6 7 0.000000211 -0.000000111 -0.000001440 7 7 -0.000000123 0.000000201 0.000002607 8 7 0.000000312 -0.000000486 0.000004080 9 7 -0.000000766 0.000001236 -0.000003422 10 6 0.000000002 0.000000010 0.000000598 11 6 0.000000154 -0.000000177 -0.000000628 12 6 0.000000574 -0.000000711 0.000001189 13 6 -0.000000202 0.000000276 0.000001134 14 6 -0.000000369 0.000000524 -0.000001268 15 6 0.000000392 -0.000000635 -0.000001031 16 6 0.000000197 -0.000000354 0.000001317 17 6 -0.000000824 0.000001105 0.000001489 18 6 0.000000540 -0.000000735 -0.000001855 19 6 0.000000096 -0.000000175 0.000001845 20 6 -0.000000988 0.000001336 0.000002023 21 6 0.000000650 -0.000000863 0.000003196 22 6 0.000001123 -0.000001515 -0.000001883 23 6 -0.000000513 0.000000687 0.000002200 24 6 0.000000259 -0.000000274 -0.000002201 25 6 -0.000000290 0.000000235 0.000003741 26 6 0.000000596 -0.000000785 -0.000002822 27 6 -0.000000374 0.000000610 -0.000001890 28 6 0.000000309 -0.000000340 -0.000003154 29 6 -0.000000588 0.000000956 -0.000002174 30 6 -0.000000228 0.000000528 -0.000002882 31 6 -0.000000784 0.000000845 -0.000003034 32 1 0.000000519 -0.000000718 -0.000000570 33 1 0.000000562 -0.000000807 0.000000910 34 1 0.000000917 -0.000001355 0.000001081 35 1 -0.000000737 0.000001064 -0.000001298 36 1 -0.000000574 0.000000848 -0.000000893 37 1 -0.000000227 0.000000349 -0.000002077 38 1 -0.000000607 0.000000829 0.000001314 39 1 -0.000001160 0.000001618 0.000001346 40 1 0.000000457 -0.000000683 0.000001991 41 1 -0.000001465 0.000002005 0.000002270 42 1 0.000001031 -0.000001510 0.000003068 43 1 0.000001539 -0.000002105 -0.000002226 44 1 -0.000000570 0.000000719 0.000004219 45 1 0.000001067 -0.000001437 -0.000003039 46 1 -0.000000644 0.000000921 -0.000001448 47 1 0.000000575 -0.000000737 -0.000003575 48 1 -0.000001145 0.000001629 -0.000001985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004219 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000022 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= -2.27D-12 DEPred=-3.01D-11 R= 7.55D-02 Trust test= 7.55D-02 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-7.51267718D-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= 1.87190245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 -0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 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R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 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-0.00000 0.02244 D103 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12118 0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.293685D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761836 -1.632925 2.627155 2 9 0 -3.562641 -1.018311 1.751368 3 9 0 -6.953617 -0.906247 -1.480888 4 8 0 -0.769909 0.275713 -1.203490 5 7 0 -2.138937 1.986189 0.764084 6 7 0 1.556364 -1.068370 0.257613 7 7 0 -1.855381 2.696717 -0.349247 8 7 0 -3.726549 3.486156 0.631565 9 7 0 8.613722 0.927762 -1.745959 10 6 0 -1.497854 -0.216111 -0.101702 11 6 0 -0.873060 -1.582480 0.305138 12 6 0 -1.381966 0.793741 1.068181 13 6 0 -2.971753 -0.418648 -0.466331 14 6 0 -0.802271 -2.536186 -0.888785 15 6 0 0.489348 -1.405878 0.914308 16 6 0 -3.934341 -0.803532 0.467698 17 6 0 -3.417783 -0.208104 -1.772175 18 6 0 2.655956 -0.964152 1.077935 19 6 0 -5.274488 -0.974049 0.158760 20 6 0 -4.752334 -0.368032 -2.134222 21 6 0 -3.261078 2.458885 1.325350 22 6 0 2.411907 -1.233586 2.402321 23 6 0 -5.660341 -0.748614 -1.156072 24 6 0 3.943100 -0.572114 0.491570 25 6 0 -2.836260 3.584667 -0.383301 26 6 0 5.139608 -0.645002 1.221768 27 6 0 3.982983 -0.109327 -0.832962 28 6 0 6.342525 -0.258789 0.652496 29 6 0 5.180516 0.278045 -1.414085 30 6 0 6.367936 0.206272 -0.671330 31 6 0 7.605671 0.603742 -1.263612 32 1 0 -1.531021 -2.008848 1.069237 33 1 0 -0.331475 1.063779 1.198736 34 1 0 -1.765589 0.383488 2.000916 35 1 0 -0.133808 -2.135196 -1.652090 36 1 0 -1.794021 -2.674812 -1.327291 37 1 0 -0.424455 -3.511206 -0.570302 38 1 0 -0.985480 1.225356 -1.277951 39 1 0 -2.686377 0.083330 -2.517773 40 1 0 -5.988713 -1.269658 0.918527 41 1 0 -5.088775 -0.202639 -3.151977 42 1 0 -3.687187 2.036014 2.224056 43 1 0 3.095205 -1.209231 3.239880 44 1 0 -2.900722 4.328105 -1.165716 45 1 0 5.137234 -1.017369 2.241168 46 1 0 3.057540 -0.056031 -1.396277 47 1 0 7.264148 -0.319507 1.222273 48 1 0 5.204182 0.637814 -2.437787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454869 0.000000 3 F 8.771106 4.686017 0.000000 4 O 4.545655 4.266736 6.301764 0.000000 5 N 4.998350 3.468239 6.048738 2.944710 0.000000 6 N 2.562172 5.332731 8.687258 3.058256 4.821005 7 N 5.869803 4.596602 6.344602 2.787336 1.350837 8 N 7.094573 4.644464 5.845479 4.734564 2.188144 9 N 9.345231 12.817266 15.677242 9.421888 11.092352 10 C 3.815786 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395721 3.814246 12 C 3.593744 2.916440 6.358539 2.409036 1.444788 13 C 4.998381 2.372116 4.137913 2.423562 2.826790 14 C 3.952739 4.110231 6.391114 2.829640 4.997052 15 C 1.749184 4.155657 7.834815 2.983043 4.293782 16 C 5.235000 1.353551 3.594936 3.737816 3.330745 17 C 6.233251 3.618393 3.615851 2.751130 3.589286 18 C 2.536736 6.255190 9.944588 4.298688 5.638618 19 C 6.554715 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557673 21 C 5.883998 3.516151 5.730090 4.167397 1.340768 22 C 1.712529 6.013760 10.143939 5.040219 5.810418 23 C 7.505942 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623801 11.078840 5.079813 6.603814 25 C 7.016581 5.125607 6.190771 3.986440 2.087555 26 C 4.702764 8.726338 12.394301 6.453835 7.753055 27 C 4.966845 8.027543 10.984722 4.782837 6.664807 28 C 6.077139 9.994835 13.481763 7.370014 8.774257 29 C 6.285551 9.388473 12.191972 5.954150 7.825380 30 C 6.759512 10.294922 13.392418 7.157992 8.808826 31 C 8.184059 11.681282 14.638994 8.382217 10.048886 32 H 2.797432 2.360921 6.092898 3.311163 4.052530 33 H 3.241592 3.883418 7.410409 2.565924 2.075255 34 H 3.293322 2.292751 6.379813 3.357263 2.058590 35 H 4.400726 4.958614 6.931769 2.533446 5.181144 36 H 4.822403 3.917927 5.456450 3.125657 5.120327 37 H 3.893450 4.631726 7.088366 3.854999 5.911124 38 H 5.145166 4.566462 6.340630 0.976647 2.465611 39 H 6.426973 4.495221 4.501525 2.331780 3.832903 40 H 6.972896 2.577329 2.611570 5.841835 5.044320 41 H 8.347079 5.199730 2.601008 4.762145 5.369176 42 H 5.780779 3.093193 5.749180 4.832933 2.128633 43 H 2.449399 6.824883 11.106587 6.073525 6.613359 44 H 7.958270 6.126310 6.627499 4.578610 3.128740 45 H 4.435313 8.713652 12.651274 6.959315 8.009107 46 H 4.893348 7.393271 10.047552 3.846633 5.986752 47 H 6.780769 10.862211 14.484343 8.413363 9.692481 48 H 7.109454 9.856417 12.292757 6.111004 8.123515 6 7 8 9 10 6 N 0.000000 7 N 5.117046 0.000000 8 N 6.985178 2.255322 0.000000 9 N 7.602969 10.708974 12.824987 0.000000 10 C 3.191191 2.945109 4.383097 10.308055 0.000000 11 C 2.483681 4.438998 5.825807 10.025335 1.556551 12 C 3.571870 2.419616 3.596777 10.385139 1.549792 13 C 4.631422 3.311418 4.125843 11.733434 1.531781 14 C 3.005308 5.365018 6.865236 10.069489 2.546780 15 C 1.297568 4.891381 6.464188 8.861623 2.529188 16 C 5.501101 4.152254 4.297842 12.858909 2.570165 17 C 5.440793 3.592187 4.418241 12.085031 2.544930 18 C 1.375824 5.982555 7.793642 6.859204 4.382379 19 C 6.832218 5.042111 4.744796 14.146632 3.860735 20 C 6.783142 4.579428 4.853512 13.434332 3.840033 21 C 6.065421 2.199277 1.324117 12.360750 3.507283 22 C 2.314956 6.420915 7.943059 7.768021 4.753064 23 C 7.360813 5.196055 4.986829 14.384264 4.326840 24 C 2.448983 6.709293 8.678288 5.391741 5.484770 25 C 6.430916 1.323533 1.353615 11.832924 4.039374 26 C 3.734766 7.909807 9.799161 4.832231 6.781698 27 C 2.828002 6.495718 8.631872 4.832480 5.530436 28 C 4.870184 8.771783 10.742966 3.509818 7.876686 29 C 4.212112 7.515830 9.685684 3.509869 6.824014 30 C 5.063484 8.598197 10.693634 2.592090 7.897692 31 C 6.457879 9.732837 11.845642 1.163535 9.213922 32 H 3.327939 4.925409 5.933546 10.929996 2.141520 33 H 2.999284 2.717540 4.209053 9.418401 2.165571 34 H 4.022731 3.298841 3.917529 11.048321 2.202771 35 H 2.764375 5.292315 7.051416 9.268754 2.819080 36 H 4.039512 5.460189 6.747541 11.021567 2.763150 37 H 3.252158 6.374537 7.830158 10.137812 3.497059 38 H 3.752347 1.945282 4.033724 9.615210 1.929745 39 H 5.199042 3.496119 4.751790 11.357861 2.709179 40 H 7.576642 5.867181 5.274229 15.005307 4.724261 41 H 7.518821 5.168791 5.456927 13.820749 4.711589 42 H 6.403040 3.227062 2.154179 12.973111 3.908247 43 H 3.358837 7.255795 8.682528 7.738176 5.766164 44 H 7.142368 2.102566 2.149672 12.020043 4.873403 45 H 4.093863 8.330747 10.071703 5.636194 7.082051 46 H 2.452287 5.728062 7.917266 5.653431 4.738477 47 H 5.836965 9.733092 11.645919 3.491049 8.862070 48 H 4.845908 7.644509 9.863668 3.491083 7.148690 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060896 0.000000 15 C 1.502808 2.892026 3.854867 2.489382 0.000000 16 C 3.163009 3.070257 1.395394 3.827793 4.486792 17 C 3.560863 3.635363 1.395886 3.611266 4.890554 18 C 3.665174 4.403986 5.861180 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851633 5.829162 20 C 4.740688 4.792127 2.440265 4.674933 6.151901 21 C 4.803758 2.523866 3.402061 5.991565 5.401021 22 C 3.912916 4.503716 6.154436 4.781118 2.437232 23 C 5.074300 5.062672 2.795197 5.183406 6.522050 24 C 4.924530 5.527601 6.982572 5.318037 3.578027 25 C 5.570235 3.465695 4.006468 6.469736 6.135878 26 C 6.153963 6.680157 8.288250 6.583080 4.722117 27 C 5.200635 5.763033 6.971258 5.365764 4.115761 28 C 7.344215 7.806944 9.382596 7.655730 5.970264 29 C 6.562245 7.035179 8.236692 6.632464 5.501279 30 C 7.522310 7.964420 9.362816 7.679859 6.298498 31 C 8.895472 9.287140 10.656586 8.982936 7.708694 32 H 1.094783 2.806551 2.638639 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187976 2.617986 34 H 2.745414 1.088793 2.861042 4.219342 3.076895 35 H 2.163962 4.187654 3.522285 1.090995 2.739823 36 H 2.169374 4.235438 2.686742 1.093193 3.442199 37 H 2.165093 4.704681 4.007924 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728875 39 H 3.745914 3.881396 2.131157 3.614598 4.907357 40 H 5.161783 5.049963 3.426966 5.636457 6.479494 41 H 5.623865 5.704642 3.426534 5.379739 7.006990 42 H 4.969412 2.862400 3.711522 6.238392 5.568258 43 H 4.949662 5.364069 7.153251 5.830695 3.498206 44 H 6.419489 4.448442 4.798525 7.183222 6.978368 45 H 6.339652 6.867021 8.569987 6.883395 4.849159 46 H 4.546920 5.148289 6.111355 4.615936 3.708976 47 H 8.285553 8.718850 10.374723 8.627709 6.868258 48 H 7.027533 7.462806 8.476359 6.967867 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620439 6.751669 0.000000 19 C 1.385825 2.786133 7.983540 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439798 4.090482 6.840298 4.147262 4.709983 22 C 6.648502 7.243156 1.373373 8.011341 8.523834 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880876 7.709711 1.467739 9.232348 9.085539 25 C 4.602855 4.080718 7.279520 5.198142 4.728731 26 C 9.106608 9.076536 2.508201 10.473378 10.449397 27 C 8.053425 7.460778 2.478558 9.350509 8.835495 28 C 10.292953 10.057097 3.777476 11.649479 11.440002 29 C 9.369713 8.619472 3.758539 10.646533 9.979855 30 C 10.414125 9.856158 4.267155 11.731506 11.230774 31 C 11.753712 11.065002 5.695683 13.054159 12.426689 32 H 2.755101 3.856963 4.315350 3.989150 4.830246 33 H 4.123337 4.468701 3.612733 5.446803 5.718626 34 H 2.909168 4.161242 4.713607 4.189130 5.156044 35 H 4.550921 3.809539 4.075189 5.572614 4.968511 36 H 3.362238 2.986498 5.339828 4.149047 3.837185 37 H 4.552828 4.616816 4.323552 5.521912 5.572784 38 H 3.982394 2.866211 4.858415 5.029624 4.178669 39 H 3.355141 1.084345 6.524328 3.870426 2.149189 40 H 2.154289 3.869942 8.651534 1.083857 3.414797 41 H 3.846536 2.167049 8.857365 3.404489 1.084607 42 H 3.347970 4.591133 7.109856 3.980634 5.090046 43 H 7.567305 8.279007 2.219688 8.921903 9.548427 44 H 5.483622 4.605685 7.994912 5.958342 5.140056 45 H 9.245777 9.484204 2.740927 10.618015 10.833708 46 H 7.274583 6.488007 2.666022 8.525467 7.850862 47 H 11.234315 11.094267 4.655302 12.600669 12.476548 48 H 9.697006 8.688895 4.628180 10.915250 10.011798 21 22 23 24 25 21 C 0.000000 22 C 6.853974 0.000000 23 C 4.711896 8.835074 0.000000 24 C 7.860173 2.536349 9.745355 0.000000 25 C 2.089819 7.649740 5.229716 8.000248 0.000000 26 C 8.956359 3.029933 11.059103 1.403614 9.169560 27 C 7.983134 3.768195 9.669890 1.403619 7.768517 28 C 10.003383 4.411562 12.148236 2.425141 10.004756 29 C 9.138986 4.951281 10.892418 2.426003 8.732981 30 C 10.088553 5.212551 12.075852 2.799651 9.808860 31 C 11.323891 6.617403 13.335198 4.228206 10.894714 32 H 4.797846 4.233772 4.857105 5.688929 5.924604 33 H 3.247295 3.775268 6.101368 4.631223 3.889945 34 H 2.645779 4.497502 5.139777 5.981675 4.132600 35 H 6.304803 4.871531 5.719371 4.864122 6.452125 36 H 5.961845 5.803186 4.322960 6.375277 6.415486 37 H 6.876184 4.697764 5.948911 5.370416 7.496879 38 H 3.671119 5.579699 5.075996 5.536516 3.129239 39 H 4.554463 7.206531 3.375028 7.309974 4.103388 40 H 4.637621 8.530730 2.164087 9.965429 5.932722 41 H 5.520022 9.390064 2.146722 9.746113 5.204141 42 H 1.080769 6.922501 4.803410 8.247735 3.149717 43 H 7.584380 1.081201 9.807963 2.945854 8.443411 44 H 3.135163 8.478639 5.778292 8.578848 1.081215 45 H 9.135354 2.738636 11.322591 2.164555 9.573045 46 H 7.325093 4.028998 8.748646 2.148144 7.001264 47 H 10.886251 5.076642 13.148500 3.409853 10.947086 48 H 9.441299 5.892842 11.027367 3.411068 8.806451 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810334 6.134394 8.076455 7.512756 8.386290 33 H 5.731772 4.911061 6.825675 6.150305 7.008179 34 H 7.024714 6.428049 8.244530 7.740912 8.563091 35 H 6.187783 4.660803 7.125652 5.841439 6.979759 36 H 7.661139 6.340335 8.715510 7.574369 8.680350 37 H 6.510410 5.573803 7.606936 6.818070 7.743798 38 H 6.874848 5.163818 7.721980 6.239826 7.448439 39 H 8.704061 6.881575 9.575423 7.946323 9.241485 40 H 11.149963 10.190623 12.375462 11.514692 12.545628 41 H 11.133066 9.363937 12.047896 10.426392 11.729324 42 H 9.279264 8.531081 10.408221 9.744879 10.622463 43 H 2.927579 4.311147 4.259459 5.312242 5.292635 44 H 9.750834 8.196762 10.477743 9.042736 10.155882 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323045 3.301018 0.000000 34 H 9.926035 2.578046 1.778475 0.000000 35 H 8.219017 3.061664 4.289490 4.727677 0.000000 36 H 9.955259 2.501203 4.743091 4.520062 1.775665 37 H 9.049663 2.483879 4.905978 4.855763 1.774301 38 H 8.613622 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310301 4.507691 4.621308 3.490970 40 H 13.895273 4.521076 6.125992 4.662535 6.452684 41 H 12.859437 5.808498 6.569963 6.159498 5.525951 42 H 11.905624 4.726899 3.641061 2.544243 6.711930 43 H 6.626660 5.172335 4.590749 5.262994 5.934249 44 H 11.147410 6.857701 4.779904 5.184215 7.047455 45 H 4.583085 6.842666 5.943451 7.047630 6.647622 46 H 4.597651 5.563016 4.412878 5.915798 3.817469 47 H 2.673696 8.957248 7.720591 9.090470 8.141772 48 H 2.673387 8.041580 6.636961 8.267072 6.066386 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983402 4.821881 0.000000 39 H 3.133831 4.672218 2.394668 0.000000 40 H 4.961209 6.180786 6.006825 4.954205 0.000000 41 H 4.505166 6.274356 4.731615 2.501101 4.303187 42 H 6.195807 7.016089 4.496714 5.224895 4.234252 43 H 6.849197 5.674908 6.556676 8.261233 9.376027 44 H 7.091667 8.242645 3.647985 4.460057 6.724188 45 H 7.970151 6.712374 7.409564 9.223228 11.207128 46 H 5.513658 4.974410 4.242872 5.854038 9.416257 47 H 9.700421 8.515567 8.757516 10.637818 13.290349 48 H 7.821863 7.237639 6.324740 7.910422 11.839940 41 42 43 44 45 41 H 0.000000 42 H 5.989803 0.000000 43 H 10.432957 7.587118 0.000000 44 H 5.409293 4.166864 9.274831 0.000000 45 H 11.589696 9.337764 2.281254 10.236683 0.000000 46 H 8.334652 7.935667 4.777577 7.400993 4.298872 47 H 13.105053 11.246501 4.716189 11.429233 2.459456 48 H 10.351879 10.136281 6.332083 8.995881 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1773255387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230666688 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3182. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2417 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001242 -0.000001717 -0.000001343 2 9 0.000000800 -0.000001209 0.000001016 3 9 -0.000000718 0.000000876 0.000002661 4 8 -0.000000537 0.000000762 0.000000562 5 7 0.000000314 -0.000000472 0.000002370 6 7 0.000000020 -0.000000243 -0.000001347 7 7 -0.000000239 0.000000182 0.000002729 8 7 0.000000213 -0.000000500 0.000004079 9 7 -0.000000949 0.000001189 -0.000003335 10 6 -0.000000106 0.000000079 0.000000610 11 6 0.000000227 -0.000000352 -0.000000654 12 6 0.000000532 -0.000000695 0.000001238 13 6 -0.000000217 0.000000220 0.000001114 14 6 -0.000000404 0.000000592 -0.000001213 15 6 0.000000581 -0.000000537 -0.000001220 16 6 0.000000295 -0.000000350 0.000001340 17 6 -0.000000765 0.000001128 0.000001518 18 6 0.000000466 -0.000000673 -0.000001874 19 6 0.000000080 -0.000000183 0.000001876 20 6 -0.000000987 0.000001344 0.000001978 21 6 0.000000663 -0.000001011 0.000003151 22 6 0.000001133 -0.000001590 -0.000001879 23 6 -0.000000489 0.000000679 0.000002219 24 6 0.000000244 -0.000000294 -0.000002179 25 6 -0.000000111 0.000000267 0.000003627 26 6 0.000000634 -0.000000759 -0.000002756 27 6 -0.000000416 0.000000580 -0.000001971 28 6 0.000000286 -0.000000426 -0.000003015 29 6 -0.000000763 0.000000979 -0.000002259 30 6 -0.000000420 0.000000456 -0.000002747 31 6 -0.000000206 0.000001000 -0.000003309 32 1 0.000000555 -0.000000727 -0.000000575 33 1 0.000000543 -0.000000811 0.000000884 34 1 0.000000949 -0.000001346 0.000001097 35 1 -0.000000730 0.000001080 -0.000001323 36 1 -0.000000581 0.000000841 -0.000000890 37 1 -0.000000227 0.000000364 -0.000002092 38 1 -0.000000595 0.000000814 0.000001277 39 1 -0.000001187 0.000001603 0.000001339 40 1 0.000000456 -0.000000687 0.000002009 41 1 -0.000001468 0.000002003 0.000002272 42 1 0.000001019 -0.000001504 0.000003076 43 1 0.000001557 -0.000002116 -0.000002209 44 1 -0.000000609 0.000000743 0.000004231 45 1 0.000001074 -0.000001438 -0.000003061 46 1 -0.000000637 0.000000944 -0.000001438 47 1 0.000000612 -0.000000741 -0.000003570 48 1 -0.000001137 0.000001654 -0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004231 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000036 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -1.96D-11 DEPred=-3.29D-12 R= 5.94D+00 Trust test= 5.94D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.46631191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 -0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07533 -0.00000 0.00000 -0.00000 -0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09259 -0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 -0.00000 0.00000 0.00000 0.00000 2.08873 A79 2.10232 0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85312 -0.00000 0.00000 -0.00000 -0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 -0.00000 -0.00000 -0.76855 D7 1.34125 0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 -0.00000 0.00000 -0.00000 -0.00000 3.00616 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01163 -0.00000 0.00000 -0.00000 -0.00000 -1.01163 D11 1.06833 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.439489D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761840 -1.632887 2.627165 2 9 0 -3.562649 -1.018323 1.751361 3 9 0 -6.953605 -0.906270 -1.480916 4 8 0 -0.769907 0.275734 -1.203473 5 7 0 -2.138961 1.986193 0.764099 6 7 0 1.556370 -1.068361 0.257617 7 7 0 -1.855400 2.696730 -0.349225 8 7 0 -3.726589 3.486142 0.631569 9 7 0 8.613738 0.927708 -1.745982 10 6 0 -1.497856 -0.216098 -0.101691 11 6 0 -0.873055 -1.582466 0.305146 12 6 0 -1.381983 0.793750 1.068196 13 6 0 -2.971751 -0.418644 -0.466331 14 6 0 -0.802262 -2.536169 -0.888779 15 6 0 0.489352 -1.405858 0.914315 16 6 0 -3.934342 -0.803541 0.467690 17 6 0 -3.417774 -0.208098 -1.772176 18 6 0 2.655962 -0.964137 1.077937 19 6 0 -5.274486 -0.974067 0.158743 20 6 0 -4.752322 -0.368034 -2.134233 21 6 0 -3.261114 2.458873 1.325354 22 6 0 2.411912 -1.233557 2.402326 23 6 0 -5.660332 -0.748628 -1.156090 24 6 0 3.943108 -0.572113 0.491567 25 6 0 -2.836289 3.584670 -0.383286 26 6 0 5.139618 -0.645010 1.221762 27 6 0 3.982991 -0.109330 -0.832966 28 6 0 6.342537 -0.258811 0.652484 29 6 0 5.180526 0.278028 -1.414095 30 6 0 6.367948 0.206245 -0.671343 31 6 0 7.605686 0.603700 -1.263631 32 1 0 -1.531013 -2.008839 1.069244 33 1 0 -0.331495 1.063795 1.198759 34 1 0 -1.765609 0.383490 2.000927 35 1 0 -0.133804 -2.135172 -1.652085 36 1 0 -1.794012 -2.674801 -1.327282 37 1 0 -0.424437 -3.511186 -0.570300 38 1 0 -0.985483 1.225377 -1.277931 39 1 0 -2.686366 0.083346 -2.517768 40 1 0 -5.988713 -1.269685 0.918504 41 1 0 -5.088758 -0.202638 -3.151989 42 1 0 -3.687229 2.035993 2.224053 43 1 0 3.095210 -1.209195 3.239885 44 1 0 -2.900750 4.328111 -1.165697 45 1 0 5.137243 -1.017376 2.241162 46 1 0 3.057547 -0.056028 -1.396279 47 1 0 7.264161 -0.319537 1.222258 48 1 0 5.204192 0.637793 -2.437798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454877 0.000000 3 F 8.771111 4.686017 0.000000 4 O 4.545643 4.266737 6.301764 0.000000 5 N 4.998340 3.468240 6.048738 2.944710 0.000000 6 N 2.562172 5.332741 8.687257 3.058257 4.821026 7 N 5.869789 4.596605 6.344606 2.787338 1.350837 8 N 7.094565 4.644461 5.845469 4.734561 2.188144 9 N 9.345232 12.817288 15.677242 9.421899 11.092405 10 C 3.815780 2.888034 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373410 2.395721 3.814247 12 C 3.593734 2.916441 6.358539 2.409036 1.444788 13 C 4.998380 2.372116 4.137913 2.423563 2.826789 14 C 3.952746 4.110223 6.391104 2.829643 4.997052 15 C 1.749184 4.155664 7.834816 2.983038 4.293787 16 C 5.235005 1.353551 3.594936 3.737817 3.330745 17 C 6.233249 3.618393 3.615851 2.751130 3.589285 18 C 2.536737 6.255203 9.944590 4.298685 5.638638 19 C 6.554722 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557671 21 C 5.883993 3.516148 5.730081 4.167394 1.340768 22 C 1.712529 6.013773 10.143944 5.040210 5.810424 23 C 7.505946 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623817 11.078841 5.079815 6.603845 25 C 7.016569 5.125608 6.190769 3.986439 2.087555 26 C 4.702765 8.726356 12.394304 6.453837 7.753090 27 C 4.966845 8.027559 10.984721 4.782843 6.664843 28 C 6.077140 9.994854 13.481765 7.370019 8.774299 29 C 6.285552 9.388490 12.191971 5.954159 7.825423 30 C 6.759512 10.294942 13.392418 7.158000 8.808871 31 C 8.184060 11.681303 14.638995 8.382227 10.048936 32 H 2.797433 2.360922 6.092904 3.311163 4.052529 33 H 3.241576 3.883419 7.410409 2.565923 2.075255 34 H 3.293319 2.292753 6.379813 3.357263 2.058590 35 H 4.400733 4.958607 6.931752 2.533446 5.181144 36 H 4.822408 3.917913 5.456437 3.125665 5.120325 37 H 3.893461 4.631722 7.088360 3.855000 5.911124 38 H 5.145152 4.566463 6.340631 0.976646 2.465612 39 H 6.426968 4.495221 4.501525 2.331781 3.832901 40 H 6.972905 2.577328 2.611571 5.841835 5.044320 41 H 8.347079 5.199730 2.601007 4.762145 5.369174 42 H 5.780778 3.093186 5.749166 4.832930 2.128633 43 H 2.449400 6.824898 11.106594 6.073514 6.613363 44 H 7.958258 6.126312 6.627499 4.578610 3.128740 45 H 4.435313 8.713669 12.651277 6.959315 8.009138 46 H 4.893348 7.393284 10.047549 3.846641 5.986785 47 H 6.780769 10.862232 14.484346 8.413368 9.692524 48 H 7.109454 9.856434 12.292754 6.111015 8.123561 6 7 8 9 10 6 N 0.000000 7 N 5.117063 0.000000 8 N 6.985198 2.255322 0.000000 9 N 7.602970 10.709026 12.825054 0.000000 10 C 3.191199 2.945111 4.383093 10.308071 0.000000 11 C 2.483680 4.438999 5.825804 10.025335 1.556552 12 C 3.571891 2.419616 3.596777 10.385181 1.549792 13 C 4.631426 3.311421 4.125836 11.733444 1.531781 14 C 3.005300 5.365020 6.865230 10.069474 2.546779 15 C 1.297568 4.891383 6.464192 8.861623 2.529189 16 C 5.501107 4.152257 4.297836 12.858923 2.570165 17 C 5.440792 3.592189 4.418231 12.085033 2.544930 18 C 1.375824 5.982569 7.793664 6.859205 4.382385 19 C 6.832221 5.042115 4.744788 14.146642 3.860735 20 C 6.783140 4.579430 4.853500 13.434331 3.840033 21 C 6.065442 2.199277 1.324117 12.360812 3.507279 22 C 2.314956 6.420915 7.943069 7.768022 4.753064 23 C 7.360814 5.196058 4.986819 14.384267 4.326840 24 C 2.448983 6.709319 8.678323 5.391741 5.484779 25 C 6.430933 1.323533 1.353615 11.832984 4.039373 26 C 3.734765 7.909836 9.799203 4.832231 6.781708 27 C 2.828003 6.495752 8.631912 4.832480 5.530448 28 C 4.870184 8.771820 10.743017 3.509818 7.876698 29 C 4.212112 7.515871 9.685733 3.509869 6.824027 30 C 5.063484 8.598240 10.693689 2.592090 7.897705 31 C 6.457879 9.732886 11.845704 1.163535 9.213938 32 H 3.327938 4.925409 5.933543 10.929995 2.141520 33 H 2.999311 2.717539 4.209054 9.418451 2.165571 34 H 4.022753 3.298842 3.917529 11.048364 2.202772 35 H 2.764369 5.292316 7.051408 9.268740 2.819078 36 H 4.039507 5.460193 6.747531 11.021554 2.763151 37 H 3.252144 6.374539 7.830153 10.137782 3.497059 38 H 3.752354 1.945284 4.033722 9.615234 1.929746 39 H 5.199038 3.496120 4.751780 11.357859 2.709179 40 H 7.576647 5.867184 5.274223 15.005319 4.724260 41 H 7.518817 5.168793 5.456915 13.820742 4.711589 42 H 6.403062 3.227062 2.154179 12.973175 3.908242 43 H 3.358837 7.255791 8.682537 7.738176 5.766163 44 H 7.142384 2.102567 2.149672 12.020104 4.873403 45 H 4.093862 8.330771 10.071742 5.636195 7.082058 46 H 2.452289 5.728093 7.917300 5.653431 4.738489 47 H 5.836964 9.733130 11.645973 3.491050 8.862082 48 H 4.845909 7.644554 9.863720 3.491083 7.148705 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060891 0.000000 15 C 1.502808 2.892032 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827785 4.486796 17 C 3.560864 3.635362 1.395886 3.611261 4.890552 18 C 3.665174 4.404005 5.861184 4.277683 2.217225 19 C 4.445692 4.370796 2.449857 4.851623 5.829165 20 C 4.740688 4.792127 2.440265 4.674926 6.151900 21 C 4.803755 2.523866 3.402054 5.991559 5.401027 22 C 3.912916 4.503722 6.154438 4.781118 2.437232 23 C 5.074300 5.062672 2.795197 5.183396 6.522051 24 C 4.924530 5.527628 6.982578 5.318027 3.578027 25 C 5.570235 3.465695 4.006466 6.469734 6.135880 26 C 6.153961 6.680186 8.288257 6.583070 4.722116 27 C 5.200636 5.763065 6.971264 5.365753 4.115761 28 C 7.344214 7.806978 9.382604 7.655718 5.970263 29 C 6.562245 7.035215 8.236699 6.632451 5.501279 30 C 7.522309 7.964457 9.362825 7.679845 6.298498 31 C 8.895472 9.287180 10.656596 8.982922 7.708695 32 H 1.094783 2.806548 2.638642 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187980 2.617992 34 H 2.745416 1.088793 2.861042 4.219342 3.076905 35 H 2.163962 4.187656 3.522275 1.090995 2.739824 36 H 2.169373 4.235437 2.686736 1.093193 3.442199 37 H 2.165092 4.704682 4.007921 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786058 3.728872 39 H 3.745914 3.881395 2.131158 3.614597 4.907353 40 H 5.161782 5.049964 3.426966 5.636446 6.479498 41 H 5.623865 5.704641 3.426534 5.379733 7.006988 42 H 4.969408 2.862400 3.711511 6.238383 5.568266 43 H 4.949662 5.364073 7.153253 5.830697 3.498206 44 H 6.419489 4.448443 4.798525 7.183221 6.978370 45 H 6.339650 6.867046 8.569993 6.883385 4.849158 46 H 4.546921 5.148319 6.111360 4.615927 3.708977 47 H 8.285552 8.718884 10.374731 8.627695 6.868257 48 H 7.027534 7.462843 8.476366 6.967854 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620446 6.751667 0.000000 19 C 1.385825 2.786133 7.983547 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439791 4.090472 6.840322 4.147254 4.709973 22 C 6.648510 7.243154 1.373373 8.011349 8.523834 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880886 7.709710 1.467739 9.232355 9.085537 25 C 4.602855 4.080714 7.279536 5.198142 4.728728 26 C 9.106619 9.076536 2.508201 10.473387 10.449396 27 C 8.053434 7.460777 2.478558 9.350515 8.835492 28 C 10.292965 10.057098 3.777476 11.649489 11.440001 29 C 9.369724 8.619472 3.758539 10.646540 9.979852 30 C 10.414137 9.856159 4.267155 11.731515 11.230772 31 C 11.753725 11.065003 5.695684 13.054168 12.426687 32 H 2.755105 3.856968 4.315350 3.989154 4.830252 33 H 4.123338 4.468701 3.612756 5.446804 5.718626 34 H 2.909169 4.161242 4.713630 4.189131 5.156044 35 H 4.550910 3.809527 4.075186 5.572600 4.968495 36 H 3.362225 2.986496 5.339824 4.149032 3.837179 37 H 4.552823 4.616813 4.323541 5.521906 5.572780 38 H 3.982395 2.866211 4.858417 5.029625 4.178670 39 H 3.355141 1.084345 6.524323 3.870426 2.149189 40 H 2.154289 3.869942 8.651543 1.083857 3.414797 41 H 3.846535 2.167049 8.857361 3.404489 1.084607 42 H 3.347958 4.591121 7.109883 3.980621 5.090031 43 H 7.567313 8.279005 2.219687 8.921913 9.548427 44 H 5.483623 4.605683 7.994926 5.958343 5.140054 45 H 9.245788 9.484204 2.740927 10.618024 10.833708 46 H 7.274591 6.488005 2.666023 8.525471 7.850858 47 H 11.234327 11.094268 4.655302 12.600680 12.476548 48 H 9.697016 8.688895 4.628180 10.915256 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853987 0.000000 23 C 4.711886 8.835078 0.000000 24 C 7.860209 2.536350 9.745357 0.000000 25 C 2.089820 7.649742 5.229714 8.000277 0.000000 26 C 8.956401 3.029933 11.059106 1.403614 9.169594 27 C 7.983174 3.768195 9.669890 1.403619 7.768554 28 C 10.003433 4.411563 12.148239 2.425141 10.004800 29 C 9.139034 4.951280 10.892418 2.426003 8.733027 30 C 10.088606 5.212551 12.075855 2.799651 9.808910 31 C 11.323950 6.617404 13.335200 4.228206 10.894770 32 H 4.797842 4.233773 4.857110 5.688928 5.924604 33 H 3.247297 3.775272 6.101368 4.631258 3.889945 34 H 2.645779 4.497516 5.139778 5.981705 4.132600 35 H 6.304796 4.871533 5.719355 4.864115 6.452121 36 H 5.961835 5.803186 4.322948 6.375270 6.415485 37 H 6.876179 4.697763 5.948905 5.370397 7.496877 38 H 3.671117 5.579691 5.075997 5.536525 3.129239 39 H 4.554454 7.206525 3.375028 7.309970 4.103384 40 H 4.637614 8.530741 2.164087 9.965438 5.932722 41 H 5.520011 9.390062 2.146722 9.746108 5.204136 42 H 1.080769 6.922519 4.803395 8.247774 3.149717 43 H 7.584393 1.081201 9.807968 2.945854 8.443411 44 H 3.135163 8.478639 5.778292 8.578876 1.081215 45 H 9.135393 2.738637 11.322596 2.164555 9.573075 46 H 7.325127 4.028997 8.748646 2.148144 7.001295 47 H 10.886304 5.076644 13.148505 3.409853 10.947132 48 H 9.441348 5.892841 11.027367 3.411068 8.806500 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810331 6.134393 8.076452 7.512755 8.386288 33 H 5.731808 4.911102 6.825717 6.150350 7.008224 34 H 7.024747 6.428081 8.244567 7.740949 8.563130 35 H 6.187775 4.660793 7.125642 5.841427 6.979747 36 H 7.661129 6.340328 8.715499 7.574359 8.680338 37 H 6.510389 5.573781 7.606910 6.818045 7.743772 38 H 6.874859 5.163833 7.721995 6.239846 7.448458 39 H 8.704057 6.881570 9.575420 7.946319 9.241482 40 H 11.149974 10.190630 12.375474 11.514700 12.545639 41 H 11.133061 9.363930 12.047891 10.426384 11.729317 42 H 9.279310 8.531123 10.408274 9.744929 10.622518 43 H 2.927581 4.311146 4.259460 5.312241 5.292635 44 H 9.750867 8.196797 10.477786 9.042781 10.155930 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323094 3.301015 0.000000 34 H 9.926077 2.578043 1.778475 0.000000 35 H 8.219004 3.061664 4.289497 4.727679 0.000000 36 H 9.955247 2.501202 4.743094 4.520059 1.775665 37 H 9.049634 2.483880 4.905982 4.855765 1.774301 38 H 8.613645 4.033235 2.566672 3.473944 3.486924 39 H 10.381231 4.310306 4.507691 4.621308 3.490960 40 H 13.895285 4.521079 6.125993 4.662535 6.452670 41 H 12.859431 5.808504 6.569963 6.159497 5.525935 42 H 11.905685 4.726893 3.641064 2.544243 6.711921 43 H 6.626661 5.172336 4.590750 5.263005 5.934252 44 H 11.147467 6.857702 4.779904 5.184215 7.047452 45 H 4.583085 6.842663 5.943481 7.047659 6.647615 46 H 4.597652 5.563017 4.412916 5.915828 3.817460 47 H 2.673696 8.957246 7.720631 9.090507 8.141761 48 H 2.673388 8.041580 6.637007 8.267109 6.066373 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983408 4.821882 0.000000 39 H 3.133836 4.672217 2.394668 0.000000 40 H 4.961191 6.180779 6.006827 4.954205 0.000000 41 H 4.505163 6.274352 4.731615 2.501101 4.303187 42 H 6.195791 7.016082 4.496712 5.224885 4.234240 43 H 6.849198 5.674909 6.556666 8.261226 9.376040 44 H 7.091668 8.242645 3.647986 4.460054 6.724190 45 H 7.970141 6.712354 7.409571 9.223225 11.207140 46 H 5.513652 4.974392 4.242888 5.854033 9.416263 47 H 9.700409 8.515541 8.757531 10.637815 13.290362 48 H 7.821853 7.237613 6.324764 7.910419 11.839948 41 42 43 44 45 41 H 0.000000 42 H 5.989789 0.000000 43 H 10.432955 7.587137 0.000000 44 H 5.409290 4.166864 9.274829 0.000000 45 H 11.589692 9.337808 2.281258 10.236711 0.000000 46 H 8.334644 7.935702 4.777575 7.401023 4.298872 47 H 13.105049 11.246558 4.716191 11.429277 2.459456 48 H 10.351870 10.136331 6.332081 8.995931 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1765523058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1222934146 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001259 -0.000001760 -0.000001477 2 9 0.000000887 -0.000001188 0.000001033 3 9 -0.000000587 0.000000895 0.000002728 4 8 -0.000000607 0.000000771 0.000000559 5 7 0.000000487 -0.000000665 0.000002242 6 7 0.000000315 -0.000000080 -0.000001442 7 7 -0.000000121 0.000000296 0.000002513 8 7 0.000000356 -0.000000423 0.000004015 9 7 -0.000000712 0.000001257 -0.000003434 10 6 0.000000111 -0.000000007 0.000000536 11 6 0.000000112 -0.000000085 -0.000000524 12 6 0.000000453 -0.000000807 0.000001161 13 6 -0.000000139 0.000000326 0.000001199 14 6 -0.000000329 0.000000520 -0.000001329 15 6 0.000000302 -0.000000690 -0.000001016 16 6 0.000000138 -0.000000412 0.000001435 17 6 -0.000000938 0.000001105 0.000001383 18 6 0.000000580 -0.000000720 -0.000001840 19 6 0.000000107 -0.000000161 0.000001828 20 6 -0.000000988 0.000001315 0.000002065 21 6 0.000000410 -0.000000713 0.000003210 22 6 0.000001203 -0.000001529 -0.000001976 23 6 -0.000000587 0.000000710 0.000002088 24 6 0.000000279 -0.000000311 -0.000002181 25 6 -0.000000322 0.000000045 0.000003886 26 6 0.000000446 -0.000000774 -0.000002869 27 6 -0.000000370 0.000000551 -0.000001779 28 6 0.000000339 -0.000000382 -0.000003064 29 6 -0.000000661 0.000000969 -0.000002239 30 6 -0.000000280 0.000000513 -0.000002853 31 6 -0.000000750 0.000000870 -0.000003072 32 1 0.000000495 -0.000000739 -0.000000572 33 1 0.000000586 -0.000000785 0.000000881 34 1 0.000000922 -0.000001374 0.000001135 35 1 -0.000000751 0.000001058 -0.000001300 36 1 -0.000000597 0.000000840 -0.000000899 37 1 -0.000000218 0.000000349 -0.000002061 38 1 -0.000000605 0.000000820 0.000001327 39 1 -0.000001135 0.000001614 0.000001341 40 1 0.000000449 -0.000000675 0.000001984 41 1 -0.000001451 0.000001995 0.000002294 42 1 0.000001033 -0.000001550 0.000003136 43 1 0.000001515 -0.000002098 -0.000002228 44 1 -0.000000545 0.000000672 0.000004241 45 1 0.000001069 -0.000001417 -0.000003044 46 1 -0.000000635 0.000000935 -0.000001439 47 1 0.000000591 -0.000000727 -0.000003600 48 1 -0.000001117 0.000001648 -0.000001985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004241 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000043 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 1.59D-11 DEPred=-4.44D-12 R=-3.59D+00 Trust test=-3.59D+00 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-2.55915569D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190244D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 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2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -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 0.000036 0.000004 NO Predicted change in Energy=-9.250705D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761835 -1.632944 2.627151 2 9 0 -3.562638 -1.018299 1.751373 3 9 0 -6.953623 -0.906236 -1.480873 4 8 0 -0.769910 0.275700 -1.203501 5 7 0 -2.138924 1.986188 0.764074 6 7 0 1.556361 -1.068375 0.257612 7 7 0 -1.855371 2.696710 -0.349261 8 7 0 -3.726530 3.486162 0.631558 9 7 0 8.613713 0.927794 -1.745945 10 6 0 -1.497853 -0.216117 -0.101707 11 6 0 -0.873063 -1.582487 0.305136 12 6 0 -1.381956 0.793738 1.068171 13 6 0 -2.971753 -0.418650 -0.466331 14 6 0 -0.802277 -2.536197 -0.888785 15 6 0 0.489345 -1.405888 0.914306 16 6 0 -3.934341 -0.803525 0.467703 17 6 0 -3.417786 -0.208112 -1.772174 18 6 0 2.655953 -0.964160 1.077934 19 6 0 -5.274489 -0.974037 0.158771 20 6 0 -4.752339 -0.368035 -2.134217 21 6 0 -3.261060 2.458891 1.325344 22 6 0 2.411905 -1.233602 2.402318 23 6 0 -5.660345 -0.748607 -1.156061 24 6 0 3.943097 -0.572115 0.491571 25 6 0 -2.836246 3.584665 -0.383314 26 6 0 5.139605 -0.645010 1.221767 27 6 0 3.982977 -0.109312 -0.832955 28 6 0 6.342521 -0.258789 0.652498 29 6 0 5.180508 0.278068 -1.414076 30 6 0 6.367929 0.206287 -0.671322 31 6 0 7.605663 0.603767 -1.263601 32 1 0 -1.531025 -2.008852 1.069235 33 1 0 -0.331464 1.063772 1.198722 34 1 0 -1.765578 0.383489 2.000909 35 1 0 -0.133810 -2.135212 -1.652090 36 1 0 -1.794026 -2.674819 -1.327292 37 1 0 -0.424466 -3.511217 -0.570299 38 1 0 -0.985477 1.225344 -1.277963 39 1 0 -2.686382 0.083316 -2.517776 40 1 0 -5.988713 -1.269639 0.918541 41 1 0 -5.088783 -0.202646 -3.151971 42 1 0 -3.687166 2.036026 2.224054 43 1 0 3.095203 -1.209250 3.239878 44 1 0 -2.900708 4.328099 -1.165731 45 1 0 5.137232 -1.017389 2.241163 46 1 0 3.057533 -0.056011 -1.396268 47 1 0 7.264145 -0.319512 1.222273 48 1 0 5.204173 0.637849 -2.437773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454867 0.000000 3 F 8.771104 4.686017 0.000000 4 O 4.545663 4.266736 6.301763 0.000000 5 N 4.998357 3.468236 6.048738 2.944710 0.000000 6 N 2.562171 5.332727 8.687258 3.058255 4.820995 7 N 5.869813 4.596598 6.344600 2.787336 1.350837 8 N 7.094579 4.644460 5.845481 4.734565 2.188144 9 N 9.345231 12.817255 15.677242 9.421882 11.092322 10 C 3.815790 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105435 6.373410 2.395722 3.814246 12 C 3.593751 2.916438 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952735 4.110236 6.391119 2.829639 4.997052 15 C 1.749183 4.155656 7.834814 2.983046 4.293780 16 C 5.234999 1.353551 3.594936 3.737816 3.330743 17 C 6.233253 3.618393 3.615851 2.751129 3.589288 18 C 2.536736 6.255184 9.944587 4.298690 5.638609 19 C 6.554713 2.338541 2.347876 4.869174 4.354433 20 C 7.394372 4.115342 2.358425 4.140093 4.557674 21 C 5.884003 3.516149 5.730093 4.167398 1.340768 22 C 1.712529 6.013755 10.143938 5.040225 5.810417 23 C 7.505940 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623794 11.078839 5.079812 6.603798 25 C 7.016590 5.125603 6.190769 3.986440 2.087555 26 C 4.702764 8.726331 12.394300 6.453836 7.753043 27 C 4.966844 8.027534 10.984721 4.782831 6.664780 28 C 6.077139 9.994827 13.481763 7.370013 8.774240 29 C 6.285551 9.388463 12.191972 5.954143 7.825350 30 C 6.759511 10.294913 13.392418 7.157987 8.808801 31 C 8.184059 11.681272 14.638994 8.382211 10.048858 32 H 2.797430 2.360923 6.092896 3.311163 4.052531 33 H 3.241603 3.883417 7.410409 2.565924 2.075255 34 H 3.293326 2.292750 6.379813 3.357263 2.058590 35 H 4.400722 4.958620 6.931778 2.533446 5.181145 36 H 4.822401 3.917936 5.456456 3.125652 5.120327 37 H 3.893444 4.631731 7.088369 3.854999 5.911124 38 H 5.145175 4.566461 6.340629 0.976647 2.465611 39 H 6.426976 4.495221 4.501525 2.331779 3.832906 40 H 6.972893 2.577329 2.611570 5.841835 5.044317 41 H 8.347079 5.199730 2.601008 4.762144 5.369178 42 H 5.780782 3.093192 5.749185 4.832935 2.128633 43 H 2.449400 6.824878 11.106585 6.073532 6.613359 44 H 7.958280 6.126306 6.627496 4.578610 3.128740 45 H 4.435312 8.713646 12.651272 6.959318 8.009102 46 H 4.893347 7.393261 10.047552 3.846623 5.986721 47 H 6.780768 10.862204 14.484342 8.413364 9.692467 48 H 7.109453 9.856406 12.292757 6.110994 8.123480 6 7 8 9 10 6 N 0.000000 7 N 5.117038 0.000000 8 N 6.985168 2.255322 0.000000 9 N 7.602970 10.708945 12.824951 0.000000 10 C 3.191187 2.945108 4.383098 10.308046 0.000000 11 C 2.483681 4.438997 5.825807 10.025336 1.556551 12 C 3.571859 2.419616 3.596777 10.385116 1.549792 13 C 4.631420 3.311417 4.125845 11.733429 1.531781 14 C 3.005312 5.365017 6.865239 10.069500 2.546780 15 C 1.297569 4.891381 6.464186 8.861623 2.529188 16 C 5.501099 4.152251 4.297842 12.858902 2.570166 17 C 5.440793 3.592187 4.418246 12.085030 2.544930 18 C 1.375824 5.982550 7.793633 6.859204 4.382377 19 C 6.832216 5.042108 4.744795 14.146627 3.860735 20 C 6.783143 4.579428 4.853517 13.434333 3.840034 21 C 6.065410 2.199277 1.324117 12.360716 3.507284 22 C 2.314956 6.420918 7.943057 7.768021 4.753065 23 C 7.360813 5.196053 4.986831 14.384263 4.326841 24 C 2.448983 6.709280 8.678271 5.391741 5.484765 25 C 6.430907 1.323533 1.353615 11.832891 4.039374 26 C 3.734765 7.909799 9.799147 4.832231 6.781695 27 C 2.828003 6.495693 8.631844 4.832480 5.530427 28 C 4.870184 8.771769 10.742946 3.509818 7.876682 29 C 4.212112 7.515800 9.685650 3.509869 6.824004 30 C 5.063484 8.598174 10.693605 2.592090 7.897684 31 C 6.457880 9.732810 11.845608 1.163535 9.213914 32 H 3.327940 4.925408 5.933547 10.929998 2.141519 33 H 2.999270 2.717541 4.209052 9.418373 2.165571 34 H 4.022719 3.298842 3.917529 11.048297 2.202771 35 H 2.764377 5.292315 7.051420 9.268763 2.819082 36 H 4.039515 5.460186 6.747544 11.021576 2.763149 37 H 3.252167 6.374536 7.830160 10.137832 3.497059 38 H 3.752344 1.945281 4.033725 9.615197 1.929745 39 H 5.199042 3.496121 4.751796 11.357861 2.709178 40 H 7.576640 5.867177 5.274226 15.005301 4.724261 41 H 7.518822 5.168791 5.456934 13.820753 4.711589 42 H 6.403029 3.227062 2.154179 12.973076 3.908249 43 H 3.358837 7.255800 8.682527 7.738174 5.766166 44 H 7.142360 2.102566 2.149672 12.020009 4.873402 45 H 4.093862 8.330746 10.071697 5.636194 7.082050 46 H 2.452288 5.728030 7.917233 5.653431 4.738466 47 H 5.836965 9.733082 11.645902 3.491049 8.862066 48 H 4.845909 7.644472 9.863627 3.491083 7.148679 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905659 3.060899 0.000000 15 C 1.502808 2.892023 3.854867 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827798 4.486791 17 C 3.560863 3.635364 1.395886 3.611267 4.890554 18 C 3.665174 4.403977 5.861179 4.277691 2.217225 19 C 4.445693 4.370795 2.449857 4.851639 5.829161 20 C 4.740688 4.792128 2.440265 4.674936 6.151901 21 C 4.803758 2.523866 3.402064 5.991568 5.401019 22 C 3.912916 4.503714 6.154436 4.781117 2.437232 23 C 5.074300 5.062672 2.795197 5.183410 6.522049 24 C 4.924531 5.527586 6.982569 5.318042 3.578027 25 C 5.570235 3.465695 4.006467 6.469736 6.135877 26 C 6.153962 6.680146 8.288248 6.583083 4.722117 27 C 5.200636 5.763010 6.971253 5.365774 4.115761 28 C 7.344215 7.806930 9.382593 7.655735 5.970264 29 C 6.562246 7.035155 8.236686 6.632475 5.501279 30 C 7.522310 7.964400 9.362811 7.679867 6.298498 31 C 8.895473 9.287118 10.656581 8.982946 7.708695 32 H 1.094783 2.806552 2.638637 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187974 2.617984 34 H 2.745413 1.088793 2.861041 4.219342 3.076890 35 H 2.163962 4.187653 3.522291 1.090995 2.739822 36 H 2.169374 4.235438 2.686744 1.093193 3.442199 37 H 2.165093 4.704680 4.007925 1.093087 2.733407 38 H 3.225330 2.418228 2.703101 3.786055 3.728878 39 H 3.745912 3.881397 2.131157 3.614597 4.907357 40 H 5.161784 5.049962 3.426966 5.636464 6.479493 41 H 5.623864 5.704643 3.426534 5.379740 7.006990 42 H 4.969413 2.862400 3.711525 6.238395 5.568254 43 H 4.949662 5.364068 7.153251 5.830694 3.498206 44 H 6.419488 4.448442 4.798524 7.183222 6.978368 45 H 6.339651 6.867016 8.569986 6.883394 4.849158 46 H 4.546921 5.148262 6.111349 4.615950 3.708977 47 H 8.285553 8.718838 10.374720 8.627712 6.868258 48 H 7.027534 7.462778 8.476352 6.967881 6.135381 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620435 6.751669 0.000000 19 C 1.385825 2.786133 7.983538 0.000000 20 C 2.762021 1.392007 8.096671 2.428512 0.000000 21 C 3.439799 4.090487 6.840287 4.147263 4.709988 22 C 6.648499 7.243157 1.373373 8.011338 8.523835 23 C 2.370384 2.387635 8.613827 1.388700 1.387839 24 C 7.880872 7.709711 1.467739 9.232344 9.085539 25 C 4.602853 4.080720 7.279513 5.198139 4.728733 26 C 9.106604 9.076537 2.508201 10.473375 10.449398 27 C 8.053419 7.460776 2.478558 9.350505 8.835495 28 C 10.292948 10.057097 3.777476 11.649475 11.440002 29 C 9.369707 8.619470 3.758539 10.646529 9.979855 30 C 10.414119 9.856157 4.267155 11.731501 11.230774 31 C 11.753705 11.065001 5.695683 13.054154 12.426689 32 H 2.755100 3.856960 4.315350 3.989148 4.830243 33 H 4.123337 4.468702 3.612722 5.446803 5.718627 34 H 2.909167 4.161243 4.713595 4.189130 5.156045 35 H 4.550928 3.809546 4.075189 5.572623 4.968518 36 H 3.362246 2.986497 5.339830 4.149056 3.837186 37 H 4.552831 4.616815 4.323558 5.521916 5.572784 38 H 3.982393 2.866211 4.858415 5.029623 4.178669 39 H 3.355141 1.084345 6.524330 3.870426 2.149190 40 H 2.154289 3.869942 8.651531 1.083857 3.414797 41 H 3.846536 2.167049 8.857366 3.404489 1.084607 42 H 3.347971 4.591139 7.109843 3.980637 5.090052 43 H 7.567302 8.279008 2.219687 8.921900 9.548427 44 H 5.483618 4.605687 7.994906 5.958338 5.140057 45 H 9.245774 9.484205 2.740927 10.618011 10.833708 46 H 7.274577 6.488004 2.666022 8.525462 7.850862 47 H 11.234310 11.094268 4.655302 12.600666 12.476549 48 H 9.696999 8.688893 4.628180 10.915245 10.011798 21 22 23 24 25 21 C 0.000000 22 C 6.853971 0.000000 23 C 4.711898 8.835073 0.000000 24 C 7.860155 2.536349 9.745354 0.000000 25 C 2.089819 7.649741 5.229715 8.000233 0.000000 26 C 8.956344 3.029932 11.059101 1.403614 9.169550 27 C 7.983106 3.768194 9.669888 1.403619 7.768491 28 C 10.003363 4.411561 12.148235 2.425141 10.004740 29 C 9.138954 4.951280 10.892416 2.426003 8.732949 30 C 10.088524 5.212550 12.075851 2.799651 9.808834 31 C 11.323859 6.617402 13.335196 4.228206 10.894684 32 H 4.797847 4.233772 4.857102 5.688930 5.924604 33 H 3.247294 3.775268 6.101368 4.631205 3.889945 34 H 2.645779 4.497497 5.139778 5.981659 4.132599 35 H 6.304806 4.871528 5.719380 4.864126 6.452127 36 H 5.961849 5.803185 4.322966 6.375281 6.415486 37 H 6.876185 4.697764 5.948913 5.370427 7.496879 38 H 3.671120 5.579704 5.075995 5.536511 3.129239 39 H 4.554468 7.206534 3.375028 7.309976 4.103393 40 H 4.637620 8.530726 2.164087 9.965425 5.932717 41 H 5.520028 9.390065 2.146722 9.746115 5.204144 42 H 1.080769 6.922494 4.803415 8.247715 3.149716 43 H 7.584377 1.081201 9.807961 2.945853 8.443414 44 H 3.135163 8.478642 5.778290 8.578835 1.081215 45 H 9.135346 2.738636 11.322590 2.164555 9.573042 46 H 7.325061 4.028997 8.748645 2.148144 7.001231 47 H 10.886233 5.076642 13.148499 3.409853 10.947073 48 H 9.441261 5.892841 11.027366 3.411068 8.806411 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810334 6.134395 8.076455 7.512757 8.386291 33 H 5.731759 4.911032 6.825658 6.150275 7.008154 34 H 7.024701 6.428026 8.244514 7.740888 8.563070 35 H 6.187783 4.660813 7.125655 5.841450 6.979766 36 H 7.661140 6.340343 8.715513 7.574378 8.680356 37 H 6.510417 5.573822 7.606946 6.818091 7.743815 38 H 6.874846 5.163804 7.721975 6.239811 7.448428 39 H 8.704063 6.881574 9.575425 7.946322 9.241486 40 H 11.149959 10.190618 12.375457 11.514686 12.545622 41 H 11.133068 9.363940 12.047898 10.426394 11.729326 42 H 9.279247 8.531053 10.408198 9.744847 10.622433 43 H 2.927579 4.311145 4.259458 5.312240 5.292633 44 H 9.750826 8.196736 10.477728 9.042703 10.155856 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323018 3.301020 0.000000 34 H 9.926012 2.578047 1.778475 0.000000 35 H 8.219025 3.061664 4.289486 4.727676 0.000000 36 H 9.955267 2.501205 4.743089 4.520064 1.775665 37 H 9.049682 2.483878 4.905977 4.855762 1.774301 38 H 8.613609 4.033235 2.566672 3.473943 3.486925 39 H 10.381234 4.310297 4.507692 4.621309 3.490974 40 H 13.895268 4.521076 6.125992 4.662534 6.452693 41 H 12.859440 5.808494 6.569964 6.159499 5.525958 42 H 11.905591 4.726900 3.641060 2.544243 6.711934 43 H 6.626658 5.172335 4.590751 5.262989 5.934246 44 H 11.147380 6.857700 4.779904 5.184215 7.047458 45 H 4.583085 6.842665 5.943446 7.047621 6.647618 46 H 4.597651 5.563017 4.412844 5.915773 3.817485 47 H 2.673696 8.957249 7.720577 9.090455 8.141772 48 H 2.673387 8.041581 6.636926 8.267045 6.066401 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983397 4.821881 0.000000 39 H 3.133824 4.672216 2.394669 0.000000 40 H 4.961219 6.180790 6.006824 4.954205 0.000000 41 H 4.505165 6.274355 4.731615 2.501101 4.303187 42 H 6.195813 7.016091 4.496715 5.224901 4.234253 43 H 6.849197 5.674907 6.556683 8.261236 9.376022 44 H 7.091665 8.242645 3.647985 4.460061 6.724183 45 H 7.970149 6.712375 7.409566 9.223230 11.207123 46 H 5.513668 4.974434 4.242853 5.854037 9.416252 47 H 9.700423 8.515575 8.757513 10.637820 13.290344 48 H 7.821875 7.237664 6.324720 7.910421 11.839935 41 42 43 44 45 41 H 0.000000 42 H 5.989811 0.000000 43 H 10.432958 7.587111 0.000000 44 H 5.409295 4.166864 9.274836 0.000000 45 H 11.589697 9.337754 2.281255 10.236682 0.000000 46 H 8.334654 7.935636 4.777576 7.400960 4.298872 47 H 13.105056 11.246481 4.716189 11.429221 2.459457 48 H 10.351881 10.136244 6.332081 8.995840 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0628045 0.0601882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1777206954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1234618253 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1912. 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 3.33D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2274 1729. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001266 -0.000001687 -0.000001251 2 9 0.000000810 -0.000001231 0.000001066 3 9 -0.000000738 0.000000880 0.000002647 4 8 -0.000000458 0.000000750 0.000000596 5 7 0.000000239 -0.000000427 0.000002524 6 7 -0.000000016 -0.000000255 -0.000001354 7 7 -0.000000268 0.000000158 0.000002764 8 7 0.000000254 -0.000000572 0.000004121 9 7 -0.000000923 0.000001195 -0.000003350 10 6 -0.000000195 0.000000121 0.000000609 11 6 0.000000251 -0.000000463 -0.000000736 12 6 0.000000575 -0.000000713 0.000001245 13 6 -0.000000236 0.000000178 0.000001135 14 6 -0.000000440 0.000000645 -0.000001159 15 6 0.000000594 -0.000000524 -0.000001289 16 6 0.000000302 -0.000000308 0.000001204 17 6 -0.000000724 0.000001129 0.000001538 18 6 0.000000525 -0.000000637 -0.000001848 19 6 0.000000027 -0.000000186 0.000001818 20 6 -0.000000988 0.000001360 0.000001979 21 6 0.000000664 -0.000001064 0.000003102 22 6 0.000001064 -0.000001614 -0.000001895 23 6 -0.000000442 0.000000633 0.000002333 24 6 0.000000176 -0.000000267 -0.000002223 25 6 -0.000000102 0.000000392 0.000003503 26 6 0.000000675 -0.000000749 -0.000002754 27 6 -0.000000381 0.000000564 -0.000001956 28 6 0.000000320 -0.000000358 -0.000003163 29 6 -0.000000679 0.000000983 -0.000002213 30 6 -0.000000344 0.000000468 -0.000002745 31 6 -0.000000399 0.000000923 -0.000003212 32 1 0.000000559 -0.000000725 -0.000000566 33 1 0.000000546 -0.000000832 0.000000877 34 1 0.000000963 -0.000001315 0.000001091 35 1 -0.000000727 0.000001085 -0.000001331 36 1 -0.000000571 0.000000839 -0.000000882 37 1 -0.000000219 0.000000360 -0.000002103 38 1 -0.000000613 0.000000819 0.000001261 39 1 -0.000001207 0.000001608 0.000001339 40 1 0.000000473 -0.000000688 0.000002012 41 1 -0.000001466 0.000002009 0.000002262 42 1 0.000001048 -0.000001503 0.000003045 43 1 0.000001547 -0.000002133 -0.000002204 44 1 -0.000000624 0.000000775 0.000004223 45 1 0.000001090 -0.000001448 -0.000003055 46 1 -0.000000644 0.000000940 -0.000001450 47 1 0.000000586 -0.000000752 -0.000003567 48 1 -0.000001150 0.000001638 -0.000001987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004223 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000047 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= -5.78D-11 DEPred=-9.25D-12 R= 6.24D+00 Trust test= 6.24D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-3.55566481D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190241D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00000 -0.00000 0.02244 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.430387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761841 -1.632873 2.627168 2 9 0 -3.562651 -1.018328 1.751359 3 9 0 -6.953601 -0.906277 -1.480925 4 8 0 -0.769906 0.275743 -1.203467 5 7 0 -2.138970 1.986194 0.764106 6 7 0 1.556372 -1.068357 0.257618 7 7 0 -1.855408 2.696735 -0.349216 8 7 0 -3.726604 3.486136 0.631573 9 7 0 8.613745 0.927685 -1.745991 10 6 0 -1.497857 -0.216094 -0.101688 11 6 0 -0.873053 -1.582461 0.305147 12 6 0 -1.381988 0.793752 1.068202 13 6 0 -2.971750 -0.418643 -0.466331 14 6 0 -0.802259 -2.536161 -0.888780 15 6 0 0.489354 -1.405851 0.914317 16 6 0 -3.934343 -0.803544 0.467687 17 6 0 -3.417771 -0.208094 -1.772176 18 6 0 2.655964 -0.964132 1.077938 19 6 0 -5.274485 -0.974073 0.158737 20 6 0 -4.752318 -0.368033 -2.134236 21 6 0 -3.261127 2.458867 1.325357 22 6 0 2.411913 -1.233545 2.402328 23 6 0 -5.660329 -0.748632 -1.156096 24 6 0 3.943111 -0.572112 0.491566 25 6 0 -2.836300 3.584670 -0.383279 26 6 0 5.139621 -0.645008 1.221761 27 6 0 3.982995 -0.109337 -0.832970 28 6 0 6.342541 -0.258815 0.652482 29 6 0 5.180531 0.278016 -1.414100 30 6 0 6.367953 0.206234 -0.671348 31 6 0 7.605692 0.603683 -1.263638 32 1 0 -1.531010 -2.008836 1.069245 33 1 0 -0.331501 1.063800 1.198767 34 1 0 -1.765615 0.383490 2.000932 35 1 0 -0.133802 -2.135161 -1.652086 36 1 0 -1.794008 -2.674796 -1.327282 37 1 0 -0.424431 -3.511178 -0.570302 38 1 0 -0.985485 1.225385 -1.277924 39 1 0 -2.686363 0.083354 -2.517766 40 1 0 -5.988713 -1.269695 0.918496 41 1 0 -5.088752 -0.202636 -3.151993 42 1 0 -3.687245 2.035983 2.224052 43 1 0 3.095211 -1.209181 3.239887 44 1 0 -2.900761 4.328113 -1.165688 45 1 0 5.137245 -1.017368 2.241164 46 1 0 3.057552 -0.056035 -1.396282 47 1 0 7.264165 -0.319540 1.222256 48 1 0 5.204198 0.637775 -2.437805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454878 0.000000 3 F 8.771112 4.686017 0.000000 4 O 4.545638 4.266737 6.301765 0.000000 5 N 4.998334 3.468240 6.048737 2.944710 0.000000 6 N 2.562172 5.332745 8.687258 3.058258 4.821034 7 N 5.869783 4.596606 6.344606 2.787339 1.350837 8 N 7.094560 4.644459 5.845464 4.734560 2.188144 9 N 9.345233 12.817295 15.677243 9.421904 11.092425 10 C 3.815776 2.888034 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373409 2.395721 3.814248 12 C 3.593728 2.916441 6.358539 2.409036 1.444788 13 C 4.998379 2.372116 4.137913 2.423563 2.826789 14 C 3.952749 4.110221 6.391101 2.829643 4.997052 15 C 1.749184 4.155666 7.834816 2.983036 4.293788 16 C 5.235005 1.353551 3.594936 3.737817 3.330745 17 C 6.233248 3.618393 3.615851 2.751130 3.589284 18 C 2.536737 6.255207 9.944590 4.298684 5.638644 19 C 6.554723 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140095 4.557670 21 C 5.883988 3.516146 5.730076 4.167392 1.340768 22 C 1.712529 6.013776 10.143945 5.040206 5.810424 23 C 7.505946 3.595314 1.342728 4.996781 4.854525 24 C 3.975737 7.623822 11.078841 5.079816 6.603856 25 C 7.016563 5.125608 6.190767 3.986439 2.087556 26 C 4.702765 8.726361 12.394305 6.453838 7.753100 27 C 4.966845 8.027565 10.984721 4.782847 6.664860 28 C 6.077140 9.994860 13.481766 7.370020 8.774312 29 C 6.285552 9.388497 12.191971 5.954164 7.825442 30 C 6.759512 10.294948 13.392419 7.158003 8.808889 31 C 8.184060 11.681310 14.638996 8.382231 10.048956 32 H 2.797434 2.360922 6.092905 3.311163 4.052529 33 H 3.241569 3.883420 7.410409 2.565923 2.075255 34 H 3.293315 2.292754 6.379814 3.357263 2.058590 35 H 4.400736 4.958604 6.931746 2.533446 5.181143 36 H 4.822410 3.917909 5.456433 3.125667 5.120325 37 H 3.893467 4.631721 7.088358 3.855000 5.911124 38 H 5.145146 4.566464 6.340631 0.976646 2.465612 39 H 6.426966 4.495221 4.501525 2.331782 3.832901 40 H 6.972907 2.577328 2.611571 5.841836 5.044320 41 H 8.347078 5.199730 2.601007 4.762146 5.369173 42 H 5.780775 3.093182 5.749159 4.832928 2.128633 43 H 2.449399 6.824901 11.106595 6.073510 6.613362 44 H 7.958251 6.126312 6.627498 4.578611 3.128740 45 H 4.435314 8.713674 12.651278 6.959314 8.009144 46 H 4.893348 7.393290 10.047550 3.846646 5.986803 47 H 6.780769 10.862237 14.484347 8.413369 9.692536 48 H 7.109454 9.856441 12.292754 6.111022 8.123582 6 7 8 9 10 6 N 0.000000 7 N 5.117070 0.000000 8 N 6.985205 2.255322 0.000000 9 N 7.602970 10.709046 12.825081 0.000000 10 C 3.191202 2.945111 4.383092 10.308077 0.000000 11 C 2.483680 4.439000 5.825803 10.025335 1.556552 12 C 3.571899 2.419616 3.596776 10.385196 1.549792 13 C 4.631427 3.311421 4.125833 11.733449 1.531780 14 C 3.005298 5.365021 6.865227 10.069467 2.546779 15 C 1.297568 4.891383 6.464193 8.861623 2.529189 16 C 5.501109 4.152258 4.297833 12.858928 2.570165 17 C 5.440792 3.592190 4.418226 12.085034 2.544930 18 C 1.375824 5.982574 7.793671 6.859205 4.382386 19 C 6.832223 5.042116 4.744784 14.146646 3.860735 20 C 6.783140 4.579431 4.853494 13.434331 3.840033 21 C 6.065450 2.199277 1.324117 12.360837 3.507277 22 C 2.314955 6.420913 7.943070 7.768023 4.753063 23 C 7.360814 5.196059 4.986814 14.384269 4.326840 24 C 2.448983 6.709329 8.678336 5.391741 5.484782 25 C 6.430940 1.323533 1.353615 11.833008 4.039373 26 C 3.734765 7.909844 9.799215 4.832231 6.781710 27 C 2.828003 6.495768 8.631931 4.832480 5.530453 28 C 4.870184 8.771832 10.743034 3.509818 7.876702 29 C 4.212112 7.515891 9.685756 3.509869 6.824033 30 C 5.063484 8.598257 10.693710 2.592090 7.897711 31 C 6.457879 9.732905 11.845729 1.163535 9.213944 32 H 3.327938 4.925410 5.933541 10.929994 2.141520 33 H 2.999321 2.717539 4.209055 9.418469 2.165571 34 H 4.022761 3.298842 3.917529 11.048380 2.202772 35 H 2.764367 5.292316 7.051404 9.268734 2.819078 36 H 4.039505 5.460194 6.747527 11.021548 2.763151 37 H 3.252138 6.374540 7.830151 10.137769 3.497059 38 H 3.752357 1.945285 4.033721 9.615245 1.929746 39 H 5.199038 3.496121 4.751775 11.357859 2.709179 40 H 7.576648 5.867185 5.274219 15.005323 4.724260 41 H 7.518816 5.168793 5.456908 13.820741 4.711589 42 H 6.403070 3.227062 2.154179 12.973200 3.908239 43 H 3.358837 7.255788 8.682538 7.738177 5.766161 44 H 7.142390 2.102567 2.149672 12.020130 4.873403 45 H 4.093862 8.330776 10.071751 5.636195 7.082060 46 H 2.452289 5.728112 7.917319 5.653431 4.738496 47 H 5.836964 9.733141 11.645990 3.491050 8.862085 48 H 4.845909 7.644577 9.863745 3.491083 7.148712 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060889 0.000000 15 C 1.502808 2.892033 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827782 4.486797 17 C 3.560864 3.635362 1.395886 3.611259 4.890552 18 C 3.665174 4.404011 5.861185 4.277682 2.217225 19 C 4.445691 4.370796 2.449857 4.851620 5.829165 20 C 4.740688 4.792127 2.440265 4.674924 6.151900 21 C 4.803754 2.523866 3.402050 5.991556 5.401029 22 C 3.912916 4.503722 6.154437 4.781119 2.437232 23 C 5.074299 5.062672 2.795197 5.183393 6.522051 24 C 4.924530 5.527638 6.982580 5.318024 3.578027 25 C 5.570235 3.465695 4.006465 6.469733 6.135881 26 C 6.153961 6.680194 8.288259 6.583067 4.722116 27 C 5.200635 5.763078 6.971268 5.365748 4.115761 28 C 7.344213 7.806988 9.382606 7.655714 5.970263 29 C 6.562245 7.035230 8.236703 6.632445 5.501279 30 C 7.522309 7.964471 9.362828 7.679840 6.298498 31 C 8.895472 9.287195 10.656600 8.982915 7.708695 32 H 1.094783 2.806548 2.638643 2.154765 2.114111 33 H 2.845089 1.092472 3.455590 4.187982 2.617994 34 H 2.745417 1.088793 2.861042 4.219342 3.076907 35 H 2.163962 4.187656 3.522271 1.090995 2.739825 36 H 2.169373 4.235437 2.686734 1.093193 3.442198 37 H 2.165092 4.704682 4.007920 1.093087 2.733404 38 H 3.225330 2.418228 2.703102 3.786058 3.728870 39 H 3.745914 3.881395 2.131158 3.614596 4.907352 40 H 5.161782 5.049964 3.426966 5.636443 6.479499 41 H 5.623865 5.704641 3.426534 5.379731 7.006987 42 H 4.969407 2.862400 3.711507 6.238379 5.568267 43 H 4.949662 5.364072 7.153252 5.830698 3.498206 44 H 6.419489 4.448443 4.798524 7.183221 6.978370 45 H 6.339651 6.867052 8.569994 6.883385 4.849158 46 H 4.546921 5.148333 6.111364 4.615920 3.708977 47 H 8.285552 8.718894 10.374733 8.627692 6.868257 48 H 7.027533 7.462859 8.476371 6.967846 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620449 6.751667 0.000000 19 C 1.385825 2.786133 7.983549 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439788 4.090468 6.840330 4.147250 4.709968 22 C 6.648511 7.243153 1.373373 8.011351 8.523833 23 C 2.370383 2.387635 8.613831 1.388700 1.387839 24 C 7.880889 7.709710 1.467739 9.232357 9.085537 25 C 4.602854 4.080712 7.279542 5.198141 4.728725 26 C 9.106622 9.076536 2.508201 10.473390 10.449396 27 C 8.053438 7.460778 2.478558 9.350518 8.835492 28 C 10.292969 10.057099 3.777476 11.649492 11.440001 29 C 9.369728 8.619473 3.758539 10.646544 9.979852 30 C 10.414141 9.856160 4.267155 11.731518 11.230772 31 C 11.753730 11.065005 5.695684 13.054172 12.426688 32 H 2.755105 3.856970 4.315350 3.989155 4.830254 33 H 4.123338 4.468700 3.612764 5.446804 5.718626 34 H 2.909169 4.161242 4.713636 4.189132 5.156045 35 H 4.550906 3.809522 4.075185 5.572595 4.968490 36 H 3.362221 2.986496 5.339823 4.149027 3.837177 37 H 4.552822 4.616812 4.323537 5.521904 5.572778 38 H 3.982395 2.866211 4.858418 5.029625 4.178670 39 H 3.355141 1.084345 6.524322 3.870426 2.149189 40 H 2.154289 3.869942 8.651545 1.083857 3.414797 41 H 3.846535 2.167049 8.857360 3.404489 1.084607 42 H 3.347953 4.591115 7.109892 3.980615 5.090025 43 H 7.567315 8.279003 2.219687 8.921915 9.548426 44 H 5.483622 4.605682 7.994931 5.958343 5.140052 45 H 9.245790 9.484204 2.740927 10.618027 10.833708 46 H 7.274595 6.488006 2.666022 8.525474 7.850859 47 H 11.234331 11.094269 4.655302 12.600683 12.476548 48 H 9.697021 8.688896 4.628180 10.915259 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853989 0.000000 23 C 4.711881 8.835079 0.000000 24 C 7.860222 2.536350 9.745358 0.000000 25 C 2.089820 7.649742 5.229713 8.000288 0.000000 26 C 8.956413 3.029934 11.059107 1.403614 9.169605 27 C 7.983192 3.768195 9.669892 1.403619 7.768571 28 C 10.003449 4.411563 12.148241 2.425141 10.004814 29 C 9.139055 4.951281 10.892419 2.426003 8.733048 30 C 10.088626 5.212551 12.075856 2.799651 9.808929 31 C 11.323973 6.617404 13.335202 4.228207 10.894793 32 H 4.797840 4.233773 4.857111 5.688928 5.924603 33 H 3.247298 3.775272 6.101368 4.631269 3.889945 34 H 2.645780 4.497518 5.139778 5.981715 4.132600 35 H 6.304793 4.871534 5.719350 4.864113 6.452119 36 H 5.961831 5.803186 4.322944 6.375267 6.415484 37 H 6.876177 4.697764 5.948903 5.370391 7.496877 38 H 3.671116 5.579687 5.075997 5.536529 3.129238 39 H 4.554450 7.206523 3.375028 7.309969 4.103382 40 H 4.637611 8.530743 2.164087 9.965441 5.932722 41 H 5.520006 9.390060 2.146722 9.746106 5.204133 42 H 1.080769 6.922523 4.803389 8.247787 3.149717 43 H 7.584395 1.081201 9.807969 2.945854 8.443410 44 H 3.135163 8.478638 5.778291 8.578887 1.081215 45 H 9.135402 2.738638 11.322597 2.164555 9.573081 46 H 7.325146 4.028997 8.748647 2.148144 7.001314 47 H 10.886319 5.076644 13.148506 3.409853 10.947145 48 H 9.441372 5.892842 11.027368 3.411068 8.806525 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810331 6.134393 8.076452 7.512754 8.386287 33 H 5.731818 4.911119 6.825729 6.150368 7.008241 34 H 7.024756 6.428094 8.244578 7.740963 8.563143 35 H 6.187774 4.660787 7.125639 5.841421 6.979742 36 H 7.661127 6.340323 8.715496 7.574353 8.680334 37 H 6.510383 5.573771 7.606903 6.818033 7.743761 38 H 6.874861 5.163842 7.722000 6.239856 7.448466 39 H 8.704057 6.881570 9.575420 7.946319 9.241482 40 H 11.149978 10.190634 12.375478 11.514704 12.545642 41 H 11.133060 9.363929 12.047890 10.426383 11.729316 42 H 9.279324 8.531140 10.408291 9.744949 10.622538 43 H 2.927581 4.311146 4.259461 5.312241 5.292636 44 H 9.750877 8.196814 10.477800 9.042803 10.155950 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323111 3.301014 0.000000 34 H 9.926091 2.578043 1.778475 0.000000 35 H 8.218998 3.061664 4.289499 4.727679 0.000000 36 H 9.955242 2.501202 4.743095 4.520058 1.775665 37 H 9.049622 2.483881 4.905983 4.855765 1.774301 38 H 8.613654 4.033235 2.566672 3.473944 3.486923 39 H 10.381232 4.310307 4.507690 4.621308 3.490956 40 H 13.895290 4.521080 6.125993 4.662536 6.452665 41 H 12.859430 5.808505 6.569962 6.159498 5.525930 42 H 11.905708 4.726890 3.641066 2.544243 6.711918 43 H 6.626661 5.172336 4.590749 5.263007 5.934253 44 H 11.147490 6.857702 4.779904 5.184216 7.047451 45 H 4.583085 6.842663 5.943487 7.047666 6.647616 46 H 4.597652 5.563017 4.412935 5.915842 3.817452 47 H 2.673696 8.957245 7.720643 9.090517 8.141759 48 H 2.673388 8.041579 6.637027 8.267124 6.066365 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983411 4.821882 0.000000 39 H 3.133838 4.672217 2.394667 0.000000 40 H 4.961186 6.180776 6.006827 4.954205 0.000000 41 H 4.505162 6.274351 4.731615 2.501101 4.303187 42 H 6.195785 7.016079 4.496711 5.224880 4.234234 43 H 6.849199 5.674911 6.556661 8.261224 9.376043 44 H 7.091668 8.242645 3.647986 4.460053 6.724189 45 H 7.970141 6.712352 7.409571 9.223223 11.207143 46 H 5.513647 4.974380 4.242899 5.854034 9.416266 47 H 9.700406 8.515534 8.757535 10.637814 13.290366 48 H 7.821847 7.237599 6.324776 7.910420 11.839952 41 42 43 44 45 41 H 0.000000 42 H 5.989783 0.000000 43 H 10.432953 7.587141 0.000000 44 H 5.409288 4.166864 9.274826 0.000000 45 H 11.589691 9.337819 2.281259 10.236716 0.000000 46 H 8.334643 7.935719 4.777576 7.401042 4.298872 47 H 13.105048 11.246575 4.716192 11.429290 2.459456 48 H 10.351869 10.136353 6.332082 8.995957 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628040 0.0601880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1763521513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1220932473 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2258. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 836. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2393 720. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001228 -0.000001794 -0.000001632 2 9 0.000000856 -0.000001154 0.000000898 3 9 -0.000000661 0.000000882 0.000002718 4 8 -0.000000702 0.000000841 0.000000559 5 7 0.000000546 -0.000000533 0.000001858 6 7 0.000000145 -0.000000098 -0.000001399 7 7 -0.000000279 0.000000174 0.000002782 8 7 0.000000070 -0.000000160 0.000004001 9 7 -0.000000758 0.000001246 -0.000003410 10 6 0.000000107 -0.000000058 0.000000596 11 6 0.000000126 0.000000064 -0.000000373 12 6 0.000000382 -0.000000701 0.000001178 13 6 -0.000000227 0.000000329 0.000001112 14 6 -0.000000303 0.000000478 -0.000001376 15 6 0.000000333 -0.000000696 -0.000001018 16 6 0.000000309 -0.000000419 0.000001528 17 6 -0.000000872 0.000001083 0.000001532 18 6 0.000000561 -0.000000755 -0.000001881 19 6 0.000000171 -0.000000174 0.000001953 20 6 -0.000000943 0.000001324 0.000002004 21 6 0.000000715 -0.000000982 0.000003355 22 6 0.000001262 -0.000001520 -0.000001888 23 6 -0.000000632 0.000000752 0.000001984 24 6 0.000000337 -0.000000330 -0.000002158 25 6 -0.000000033 -0.000000148 0.000003817 26 6 0.000000486 -0.000000783 -0.000002855 27 6 -0.000000392 0.000000588 -0.000001842 28 6 0.000000310 -0.000000436 -0.000002949 29 6 -0.000000720 0.000000968 -0.000002276 30 6 -0.000000358 0.000000495 -0.000002837 31 6 -0.000000557 0.000000949 -0.000003169 32 1 0.000000512 -0.000000735 -0.000000609 33 1 0.000000525 -0.000000786 0.000000889 34 1 0.000000935 -0.000001374 0.000001097 35 1 -0.000000762 0.000001040 -0.000001293 36 1 -0.000000589 0.000000835 -0.000000904 37 1 -0.000000220 0.000000345 -0.000002062 38 1 -0.000000556 0.000000778 0.000001307 39 1 -0.000001143 0.000001603 0.000001343 40 1 0.000000413 -0.000000677 0.000001989 41 1 -0.000001468 0.000001989 0.000002287 42 1 0.000000967 -0.000001527 0.000003191 43 1 0.000001551 -0.000002083 -0.000002202 44 1 -0.000000573 0.000000697 0.000004227 45 1 0.000001050 -0.000001419 -0.000003036 46 1 -0.000000640 0.000000939 -0.000001429 47 1 0.000000601 -0.000000724 -0.000003608 48 1 -0.000001110 0.000001667 -0.000001997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004227 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000065 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= 9.37D-11 DEPred=-1.43D-11 R=-6.55D+00 Trust test=-6.55D+00 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-7.49100464D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94624 -0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 -0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 -0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 -0.00000 0.00000 -0.00000 -0.00000 2.07375 A74 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12651 0.00000 0.00000 0.00000 0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00000 -0.00000 3.12621 D5 -2.85312 0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 -0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 -0.00000 0.00000 0.00001 0.00001 3.00617 D9 0.01313 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01164 0.00000 0.00000 0.00001 0.00001 -1.01163 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D85 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00001 -0.00001 3.13051 D88 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96779 -0.00000 0.00000 0.00001 0.00001 -2.96778 D90 0.17584 0.00000 0.00000 0.00001 0.00001 0.17585 D91 0.18836 0.00000 0.00000 0.00001 0.00001 0.18837 D92 -2.95120 0.00000 0.00000 0.00002 0.00002 -2.95118 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 0.00000 0.00001 0.00001 -3.13173 D102 0.02244 0.00000 0.00000 0.00000 0.00000 0.02244 D103 0.00783 0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00001 -0.00001 3.13345 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000328 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-3.580375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761834 -1.632982 2.627145 2 9 0 -3.562632 -1.018280 1.751382 3 9 0 -6.953635 -0.906220 -1.480846 4 8 0 -0.769912 0.275673 -1.203518 5 7 0 -2.138900 1.986186 0.764052 6 7 0 1.556354 -1.068383 0.257612 7 7 0 -1.855350 2.696696 -0.349292 8 7 0 -3.726488 3.486180 0.631541 9 7 0 8.613694 0.927859 -1.745921 10 6 0 -1.497851 -0.216130 -0.101717 11 6 0 -0.873068 -1.582501 0.305135 12 6 0 -1.381940 0.793733 1.068154 13 6 0 -2.971755 -0.418655 -0.466330 14 6 0 -0.802287 -2.536219 -0.888781 15 6 0 0.489340 -1.405906 0.914304 16 6 0 -3.934340 -0.803515 0.467713 17 6 0 -3.417793 -0.208126 -1.772173 18 6 0 2.655948 -0.964175 1.077933 19 6 0 -5.274492 -0.974019 0.158789 20 6 0 -4.752350 -0.368043 -2.134207 21 6 0 -3.261022 2.458909 1.325331 22 6 0 2.411903 -1.233634 2.402315 23 6 0 -5.660353 -0.748598 -1.156043 24 6 0 3.943088 -0.572116 0.491574 25 6 0 -2.836214 3.584663 -0.383341 26 6 0 5.139600 -0.645033 1.221763 27 6 0 3.982962 -0.109277 -0.832939 28 6 0 6.342514 -0.258795 0.652499 29 6 0 5.180491 0.278120 -1.414055 30 6 0 6.367915 0.206319 -0.671308 31 6 0 7.605647 0.603817 -1.263581 32 1 0 -1.531034 -2.008858 1.069236 33 1 0 -0.331445 1.063759 1.198697 34 1 0 -1.765561 0.383493 2.000896 35 1 0 -0.133815 -2.135243 -1.652086 36 1 0 -1.794037 -2.674835 -1.327289 37 1 0 -0.424485 -3.511240 -0.570287 38 1 0 -0.985472 1.225318 -1.277986 39 1 0 -2.686390 0.083289 -2.517781 40 1 0 -5.988714 -1.269608 0.918565 41 1 0 -5.088797 -0.202660 -3.151962 42 1 0 -3.687125 2.036058 2.224049 43 1 0 3.095202 -1.209288 3.239874 44 1 0 -2.900675 4.328091 -1.165765 45 1 0 5.137231 -1.017442 2.241147 46 1 0 3.057516 -0.055960 -1.396246 47 1 0 7.264140 -0.319534 1.222268 48 1 0 5.204151 0.637930 -2.437742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454865 0.000000 3 F 8.771102 4.686017 0.000000 4 O 4.545678 4.266737 6.301762 0.000000 5 N 4.998375 3.468235 6.048739 2.944710 0.000000 6 N 2.562171 5.332718 8.687258 3.058252 4.820973 7 N 5.869833 4.596596 6.344598 2.787334 1.350837 8 N 7.094595 4.644465 5.845496 4.734569 2.188144 9 N 9.345230 12.817234 15.677239 9.421868 11.092263 10 C 3.815800 2.888034 5.669550 1.409160 2.451672 11 C 2.840279 3.105435 6.373411 2.395723 3.814245 12 C 3.593767 2.916438 6.358539 2.409037 1.444788 13 C 4.998386 2.372116 4.137913 2.423562 2.826792 14 C 3.952726 4.110243 6.391128 2.829636 4.997053 15 C 1.749183 4.155651 7.834814 2.983051 4.293776 16 C 5.234999 1.353550 3.594936 3.737816 3.330744 17 C 6.233257 3.618393 3.615851 2.751128 3.589291 18 C 2.536736 6.255173 9.944585 4.298692 5.638592 19 C 6.554711 2.338541 2.347876 4.869174 4.354434 20 C 7.394374 4.115342 2.358426 4.140092 4.557677 21 C 5.884018 3.516154 5.730105 4.167401 1.340768 22 C 1.712529 6.013747 10.143936 5.040237 5.810418 23 C 7.505940 3.595314 1.342728 4.996779 4.854528 24 C 3.975736 7.623780 11.078837 5.079809 6.603767 25 C 7.016608 5.125604 6.190775 3.986441 2.087555 26 C 4.702764 8.726320 12.394299 6.453838 7.753024 27 C 4.966843 8.027515 10.984719 4.782815 6.664724 28 C 6.077138 9.994812 13.481761 7.370010 8.774210 29 C 6.285550 9.388442 12.191969 5.954126 7.825287 30 C 6.759510 10.294894 13.392415 7.157977 8.808751 31 C 8.184058 11.681252 14.638992 8.382199 10.048803 32 H 2.797428 2.360923 6.092892 3.311163 4.052532 33 H 3.241625 3.883416 7.410409 2.565926 2.075255 34 H 3.293339 2.292748 6.379812 3.357263 2.058590 35 H 4.400713 4.958627 6.931793 2.533446 5.181145 36 H 4.822394 3.917949 5.456467 3.125644 5.120328 37 H 3.893428 4.631735 7.088374 3.854998 5.911124 38 H 5.145193 4.566461 6.340629 0.976647 2.465611 39 H 6.426982 4.495220 4.501526 2.331778 3.832909 40 H 6.972889 2.577329 2.611570 5.841835 5.044317 41 H 8.347082 5.199730 2.601008 4.762143 5.369181 42 H 5.780793 3.093201 5.749203 4.832940 2.128633 43 H 2.449400 6.824870 11.106582 6.073545 6.613363 44 H 7.958299 6.126306 6.627500 4.578610 3.128739 45 H 4.435312 8.713638 12.651270 6.959325 8.009100 46 H 4.893346 7.393239 10.047548 3.846599 5.986651 47 H 6.780768 10.862191 14.484341 8.413364 9.692444 48 H 7.109452 9.856383 12.292754 6.110971 8.123403 6 7 8 9 10 6 N 0.000000 7 N 5.117018 0.000000 8 N 6.985148 2.255322 0.000000 9 N 7.602971 10.708886 12.824875 0.000000 10 C 3.191179 2.945107 4.383103 10.308029 0.000000 11 C 2.483681 4.438995 5.825811 10.025338 1.556551 12 C 3.571838 2.419615 3.596777 10.385072 1.549792 13 C 4.631416 3.311415 4.125855 11.733417 1.531781 14 C 3.005320 5.365015 6.865247 10.069519 2.546780 15 C 1.297569 4.891379 6.464183 8.861624 2.529188 16 C 5.501093 4.152249 4.297851 12.858888 2.570166 17 C 5.440792 3.592187 4.418260 12.085025 2.544930 18 C 1.375824 5.982537 7.793613 6.859204 4.382372 19 C 6.832212 5.042105 4.744806 14.146616 3.860735 20 C 6.783143 4.579427 4.853533 13.434331 3.840034 21 C 6.065388 2.199277 1.324118 12.360647 3.507289 22 C 2.314956 6.420925 7.943055 7.768019 4.753069 23 C 7.360812 5.196051 4.986846 14.384258 4.326841 24 C 2.448983 6.709253 8.678235 5.391740 5.484755 25 C 6.430888 1.323533 1.353615 11.832820 4.039376 26 C 3.734764 7.909784 9.799123 4.832231 6.781690 27 C 2.828005 6.495635 8.631780 4.832480 5.530408 28 C 4.870184 8.771743 10.742908 3.509818 7.876673 29 C 4.212114 7.515735 9.685576 3.509869 6.823984 30 C 5.063485 8.598125 10.693544 2.592090 7.897669 31 C 6.457880 9.732755 11.845538 1.163535 9.213898 32 H 3.327941 4.925407 5.933552 10.930000 2.141519 33 H 2.999243 2.717543 4.209050 9.418321 2.165570 34 H 4.022699 3.298841 3.917529 11.048253 2.202770 35 H 2.764382 5.292314 7.051429 9.268782 2.819084 36 H 4.039520 5.460182 6.747554 11.021593 2.763148 37 H 3.252183 6.374534 7.830166 10.137869 3.497059 38 H 3.752334 1.945279 4.033727 9.615167 1.929745 39 H 5.199042 3.496122 4.751810 11.357859 2.709178 40 H 7.576636 5.867174 5.274236 15.005288 4.724261 41 H 7.518823 5.168791 5.456951 13.820756 4.711589 42 H 6.403007 3.227062 2.154179 12.973007 3.908255 43 H 3.358838 7.255810 8.682527 7.738171 5.766171 44 H 7.142342 2.102566 2.149672 12.019936 4.873403 45 H 4.093860 8.330749 10.071691 5.636195 7.082050 46 H 2.452292 5.727955 7.917157 5.653431 4.738441 47 H 5.836964 9.733064 11.645872 3.491049 8.862060 48 H 4.845912 7.644389 9.863536 3.491083 7.148655 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529713 3.905658 3.060903 0.000000 15 C 1.502808 2.892019 3.854867 2.489382 0.000000 16 C 3.163011 3.070256 1.395394 3.827806 4.486789 17 C 3.560862 3.635364 1.395886 3.611270 4.890555 18 C 3.665174 4.403961 5.861175 4.277694 2.217225 19 C 4.445694 4.370795 2.449857 4.851647 5.829159 20 C 4.740688 4.792129 2.440265 4.674941 6.151902 21 C 4.803761 2.523867 3.402073 5.991575 5.401015 22 C 3.912916 4.503715 6.154436 4.781114 2.437232 23 C 5.074301 5.062672 2.795197 5.183418 6.522049 24 C 4.924531 5.527560 6.982563 5.318051 3.578027 25 C 5.570235 3.465695 4.006472 6.469739 6.135876 26 C 6.153961 6.680130 8.288244 6.583085 4.722116 27 C 5.200638 5.762964 6.971241 5.365797 4.115762 28 C 7.344214 7.806906 9.382587 7.655742 5.970263 29 C 6.562248 7.035106 8.236673 6.632499 5.501281 30 C 7.522311 7.964361 9.362801 7.679883 6.298498 31 C 8.895474 9.287076 10.656570 8.982964 7.708695 32 H 1.094783 2.806554 2.638633 2.154765 2.114111 33 H 2.845084 1.092472 3.455590 4.187971 2.617979 34 H 2.745411 1.088793 2.861040 4.219342 3.076883 35 H 2.163962 4.187651 3.522299 1.090995 2.739820 36 H 2.169374 4.235438 2.686749 1.093193 3.442199 37 H 2.165093 4.704679 4.007927 1.093087 2.733409 38 H 3.225331 2.418228 2.703101 3.786053 3.728881 39 H 3.745910 3.881398 2.131157 3.614596 4.907359 40 H 5.161786 5.049962 3.426966 5.636473 6.479490 41 H 5.623864 5.704644 3.426534 5.379744 7.006992 42 H 4.969418 2.862401 3.711538 6.238406 5.568250 43 H 4.949662 5.364072 7.153252 5.830691 3.498206 44 H 6.419488 4.448442 4.798527 7.183223 6.978367 45 H 6.339648 6.867013 8.569985 6.883387 4.849155 46 H 4.546924 5.148205 6.111333 4.615981 3.708979 47 H 8.285552 8.718820 10.374716 8.627715 6.868257 48 H 7.027537 7.462719 8.476336 6.967912 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620429 6.751670 0.000000 19 C 1.385825 2.786132 7.983532 0.000000 20 C 2.762022 1.392007 8.096671 2.428512 0.000000 21 C 3.439808 4.090499 6.840267 4.147273 4.710002 22 C 6.648495 7.243161 1.373373 8.011334 8.523837 23 C 2.370384 2.387634 8.613825 1.388700 1.387839 24 C 7.880863 7.709709 1.467739 9.232337 9.085539 25 C 4.602855 4.080727 7.279498 5.198142 4.728741 26 C 9.106597 9.076537 2.508201 10.473369 10.449399 27 C 8.053405 7.460771 2.478558 9.350495 8.835492 28 C 10.292939 10.057097 3.777476 11.649468 11.440003 29 C 9.369692 8.619465 3.758539 10.646518 9.979853 30 C 10.414106 9.856154 4.267154 11.731492 11.230773 31 C 11.753691 11.064996 5.695683 13.054143 12.426688 32 H 2.755098 3.856955 4.315350 3.989146 4.830238 33 H 4.123336 4.468703 3.612702 5.446802 5.718628 34 H 2.909165 4.161242 4.713577 4.189128 5.156044 35 H 4.550938 3.809556 4.075191 5.572635 4.968531 36 H 3.362257 2.986497 5.339832 4.149069 3.837190 37 H 4.552835 4.616816 4.323567 5.521921 5.572787 38 H 3.982393 2.866212 4.858413 5.029622 4.178670 39 H 3.355141 1.084345 6.524332 3.870426 2.149190 40 H 2.154289 3.869942 8.651524 1.083857 3.414797 41 H 3.846536 2.167049 8.857369 3.404489 1.084607 42 H 3.347985 4.591153 7.109820 3.980653 5.090069 43 H 7.567298 8.279012 2.219687 8.921895 9.548430 44 H 5.483620 4.605693 7.994893 5.958340 5.140063 45 H 9.245769 9.484207 2.740926 10.618007 10.833709 46 H 7.274561 6.487997 2.666022 8.525451 7.850858 47 H 11.234302 11.094268 4.655301 12.600659 12.476550 48 H 9.696982 8.688885 4.628180 10.915233 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853966 0.000000 23 C 4.711911 8.835072 0.000000 24 C 7.860120 2.536349 9.745351 0.000000 25 C 2.089819 7.649745 5.229720 8.000202 0.000000 26 C 8.956319 3.029932 11.059099 1.403614 9.169531 27 C 7.983046 3.768193 9.669884 1.403619 7.768429 28 C 10.003326 4.411561 12.148232 2.425141 10.004708 29 C 9.138885 4.951278 10.892411 2.426002 8.732877 30 C 10.088467 5.212548 12.075847 2.799651 9.808778 31 C 11.323795 6.617401 13.335191 4.228206 10.894619 32 H 4.797853 4.233771 4.857098 5.688930 5.924606 33 H 3.247291 3.775271 6.101368 4.631172 3.889944 34 H 2.645779 4.497493 5.139776 5.981632 4.132599 35 H 6.304813 4.871524 5.719394 4.864133 6.452131 36 H 5.961860 5.803183 4.322976 6.375288 6.415488 37 H 6.876191 4.697760 5.948918 5.370446 7.496881 38 H 3.671122 5.579715 5.075995 5.536499 3.129240 39 H 4.554479 7.206540 3.375029 7.309977 4.103401 40 H 4.637629 8.530720 2.164087 9.965416 5.932720 41 H 5.520042 9.390069 2.146722 9.746117 5.204153 42 H 1.080769 6.922485 4.803432 8.247678 3.149716 43 H 7.584374 1.081201 9.807959 2.945852 8.443420 44 H 3.135163 8.478648 5.778294 8.578806 1.081215 45 H 9.135338 2.738636 11.322588 2.164555 9.573042 46 H 7.324990 4.028995 8.748639 2.148144 7.001154 47 H 10.886203 5.076642 13.148497 3.409853 10.947049 48 H 9.441178 5.892839 11.027359 3.411068 8.806320 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430889 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451728 2.451551 1.428555 32 H 6.810333 6.134397 8.076456 7.512760 8.386292 33 H 5.731740 4.910975 6.825629 6.150215 7.008107 34 H 7.024683 6.427983 8.244488 7.740841 8.563031 35 H 6.187782 4.660836 7.125658 5.841475 6.979781 36 H 7.661141 6.340361 8.715518 7.574398 8.680370 37 H 6.510425 5.573861 7.606962 6.818133 7.743846 38 H 6.874843 5.163773 7.721965 6.239775 7.448404 39 H 8.704066 6.881572 9.575427 7.946319 9.241485 40 H 11.149951 10.190607 12.375448 11.514674 12.545611 41 H 11.133071 9.363941 12.047902 10.426396 11.729329 42 H 9.279219 8.530994 10.408159 9.744780 10.622376 43 H 2.927579 4.311142 4.259457 5.312236 5.292630 44 H 9.750809 8.196674 10.477698 9.042630 10.155799 45 H 1.085283 3.406921 2.133554 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.322968 3.301022 0.000000 34 H 9.925970 2.578049 1.778475 0.000000 35 H 8.219042 3.061664 4.289480 4.727674 0.000000 36 H 9.955283 2.501206 4.743087 4.520067 1.775665 37 H 9.049716 2.483876 4.905974 4.855761 1.774301 38 H 8.613582 4.033235 2.566674 3.473943 3.486925 39 H 10.381233 4.310292 4.507693 4.621308 3.490981 40 H 13.895256 4.521074 6.125991 4.662532 6.452706 41 H 12.859443 5.808489 6.569966 6.159498 5.525970 42 H 11.905527 4.726908 3.641057 2.544243 6.711943 43 H 6.626655 5.172334 4.590758 5.262987 5.934241 44 H 11.147313 6.857701 4.779904 5.184214 7.047461 45 H 4.583086 6.842663 5.943444 7.047615 6.647607 46 H 4.597651 5.563021 4.412772 5.915722 3.817521 47 H 2.673696 8.957249 7.720555 9.090435 8.141772 48 H 2.673387 8.041585 6.636855 8.266990 6.066435 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983391 4.821881 0.000000 39 H 3.133818 4.672214 2.394670 0.000000 40 H 4.961235 6.180797 6.006823 4.954205 0.000000 41 H 4.505166 6.274357 4.731615 2.501102 4.303187 42 H 6.195829 7.016100 4.496719 5.224914 4.234268 43 H 6.849194 5.674902 6.556697 8.261244 9.376015 44 H 7.091665 8.242647 3.647985 4.460068 6.724184 45 H 7.970142 6.712368 7.409573 9.223235 11.207117 46 H 5.513694 4.974485 4.242807 5.854032 9.416240 47 H 9.700425 8.515585 8.757508 10.637823 13.290336 48 H 7.821902 7.237716 6.324673 7.910416 11.839921 41 42 43 44 45 41 H 0.000000 42 H 5.989828 0.000000 43 H 10.432962 7.587103 0.000000 44 H 5.409303 4.166864 9.274845 0.000000 45 H 11.589700 9.337741 2.281259 10.236685 0.000000 46 H 8.334655 7.935569 4.777572 7.400882 4.298872 47 H 13.105060 11.246447 4.716189 11.429199 2.459457 48 H 10.351883 10.136165 6.332077 8.995745 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484802 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865687 0.0628048 0.0601882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1782443794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1239855401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000003 0.000003 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 810. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 810. Iteration 1 A^-1*A deviation from orthogonality is 3.80D-15 for 1466 488. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001308 -0.000001632 -0.000001023 2 9 0.000000845 -0.000001271 0.000001203 3 9 -0.000000676 0.000000895 0.000002646 4 8 -0.000000339 0.000000714 0.000000687 5 7 0.000000128 -0.000000389 0.000002799 6 7 0.000000098 -0.000000253 -0.000001382 7 7 -0.000000203 0.000000183 0.000002726 8 7 0.000000371 -0.000000828 0.000004263 9 7 -0.000000951 0.000001181 -0.000003338 10 6 -0.000000303 0.000000232 0.000000489 11 6 0.000000248 -0.000000650 -0.000000909 12 6 0.000000591 -0.000000771 0.000001250 13 6 -0.000000224 0.000000133 0.000001248 14 6 -0.000000486 0.000000726 -0.000001108 15 6 0.000000612 -0.000000527 -0.000001365 16 6 0.000000209 -0.000000249 0.000000971 17 6 -0.000000700 0.000001142 0.000001507 18 6 0.000000620 -0.000000575 -0.000001794 19 6 -0.000000010 -0.000000184 0.000001744 20 6 -0.000000990 0.000001374 0.000001984 21 6 0.000000514 -0.000000994 0.000002975 22 6 0.000000981 -0.000001628 -0.000002017 23 6 -0.000000444 0.000000556 0.000002494 24 6 0.000000092 -0.000000249 -0.000002245 25 6 -0.000000164 0.000000621 0.000003325 26 6 0.000000573 -0.000000743 -0.000002750 27 6 -0.000000368 0.000000494 -0.000001861 28 6 0.000000352 -0.000000337 -0.000003178 29 6 -0.000000754 0.000000990 -0.000002249 30 6 -0.000000392 0.000000442 -0.000002689 31 6 -0.000000259 0.000000941 -0.000003270 32 1 0.000000549 -0.000000732 -0.000000541 33 1 0.000000610 -0.000000863 0.000000865 34 1 0.000000991 -0.000001292 0.000001121 35 1 -0.000000720 0.000001093 -0.000001336 36 1 -0.000000569 0.000000840 -0.000000870 37 1 -0.000000212 0.000000359 -0.000002102 38 1 -0.000000660 0.000000805 0.000001275 39 1 -0.000001238 0.000001618 0.000001313 40 1 0.000000496 -0.000000685 0.000001995 41 1 -0.000001460 0.000002017 0.000002260 42 1 0.000001118 -0.000001500 0.000002960 43 1 0.000001495 -0.000002161 -0.000002226 44 1 -0.000000635 0.000000786 0.000004238 45 1 0.000001122 -0.000001433 -0.000003080 46 1 -0.000000636 0.000000934 -0.000001455 47 1 0.000000607 -0.000000750 -0.000003558 48 1 -0.000001135 0.000001625 -0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004263 RMS 0.000001466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000087 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= 4.55D-13 DEPred=-3.58D-11 R=-1.27D-02 Trust test=-1.27D-02 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.38168360D-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: 0.41586 0.58414 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 -0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 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-0.00000 -0.00000 2.04912 R32 2.59530 0.00000 -0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 -0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 -0.00000 0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 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 0.000187 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.589969D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632920 2.627157 2 9 0 -3.562643 -1.018307 1.751369 3 9 0 -6.953616 -0.906251 -1.480890 4 8 0 -0.769908 0.275713 -1.203489 5 7 0 -2.138939 1.986190 0.764083 6 7 0 1.556364 -1.068369 0.257615 7 7 0 -1.855383 2.696718 -0.349247 8 7 0 -3.726554 3.486154 0.631560 9 7 0 8.613723 0.927760 -1.745960 10 6 0 -1.497854 -0.216109 -0.101700 11 6 0 -0.873060 -1.582478 0.305141 12 6 0 -1.381967 0.793743 1.068181 13 6 0 -2.971752 -0.418648 -0.466331 14 6 0 -0.802271 -2.536186 -0.888781 15 6 0 0.489348 -1.405875 0.914311 16 6 0 -3.934341 -0.803531 0.467698 17 6 0 -3.417781 -0.208107 -1.772175 18 6 0 2.655957 -0.964151 1.077935 19 6 0 -5.274488 -0.974049 0.158760 20 6 0 -4.752332 -0.368037 -2.134224 21 6 0 -3.261082 2.458884 1.325346 22 6 0 2.411908 -1.233584 2.402322 23 6 0 -5.660339 -0.748616 -1.156073 24 6 0 3.943101 -0.572114 0.491570 25 6 0 -2.836263 3.584667 -0.383304 26 6 0 5.139611 -0.645015 1.221763 27 6 0 3.982981 -0.109314 -0.832958 28 6 0 6.342528 -0.258803 0.652491 29 6 0 5.180514 0.278057 -1.414082 30 6 0 6.367937 0.206271 -0.671331 31 6 0 7.605672 0.603741 -1.263613 32 1 0 -1.531021 -2.008846 1.069240 33 1 0 -0.331477 1.063782 1.198737 34 1 0 -1.765591 0.383491 2.000917 35 1 0 -0.133808 -2.135196 -1.652087 36 1 0 -1.794021 -2.674812 -1.327286 37 1 0 -0.424454 -3.511205 -0.570298 38 1 0 -0.985479 1.225357 -1.277951 39 1 0 -2.686375 0.083326 -2.517773 40 1 0 -5.988713 -1.269657 0.918526 41 1 0 -5.088772 -0.202646 -3.151979 42 1 0 -3.687192 2.036013 2.224052 43 1 0 3.095207 -1.209227 3.239881 44 1 0 -2.900725 4.328104 -1.165720 45 1 0 5.137238 -1.017393 2.241159 46 1 0 3.057537 -0.056009 -1.396269 47 1 0 7.264153 -0.319531 1.222264 48 1 0 5.204179 0.637835 -2.437780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545655 4.266736 6.301764 0.000000 5 N 4.998351 3.468237 6.048738 2.944710 0.000000 6 N 2.562172 5.332733 8.687258 3.058256 4.821008 7 N 5.869804 4.596601 6.344603 2.787337 1.350837 8 N 7.094575 4.644460 5.845477 4.734563 2.188144 9 N 9.345232 12.817269 15.677241 9.421889 11.092355 10 C 3.815786 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395721 3.814246 12 C 3.593745 2.916439 6.358539 2.409037 1.444788 13 C 4.998381 2.372116 4.137913 2.423562 2.826790 14 C 3.952739 4.110231 6.391113 2.829640 4.997052 15 C 1.749184 4.155659 7.834815 2.983043 4.293783 16 C 5.235002 1.353551 3.594936 3.737816 3.330744 17 C 6.233251 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255192 9.944588 4.298687 5.638621 19 C 6.554717 2.338541 2.347876 4.869175 4.354434 20 C 7.394372 4.115342 2.358425 4.140094 4.557674 21 C 5.884000 3.516148 5.730088 4.167396 1.340768 22 C 1.712529 6.013763 10.143940 5.040219 5.810421 23 C 7.505943 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623803 11.078840 5.079813 6.603817 25 C 7.016582 5.125605 6.190770 3.986439 2.087555 26 C 4.702764 8.726342 12.394302 6.453837 7.753065 27 C 4.966844 8.027544 10.984720 4.782834 6.664803 28 C 6.077139 9.994838 13.481764 7.370015 8.774266 29 C 6.285551 9.388473 12.191971 5.954148 7.825377 30 C 6.759512 10.294924 13.392418 7.157992 8.808829 31 C 8.184059 11.681285 14.638994 8.382218 10.048890 32 H 2.797432 2.360923 6.092899 3.311163 4.052530 33 H 3.241593 3.883418 7.410409 2.565924 2.075255 34 H 3.293324 2.292751 6.379813 3.357263 2.058590 35 H 4.400726 4.958615 6.931767 2.533446 5.181144 36 H 4.822403 3.917927 5.456448 3.125657 5.120326 37 H 3.893451 4.631728 7.088365 3.854999 5.911124 38 H 5.145166 4.566462 6.340630 0.976646 2.465612 39 H 6.426972 4.495221 4.501525 2.331780 3.832905 40 H 6.972898 2.577328 2.611570 5.841835 5.044319 41 H 8.347079 5.199730 2.601008 4.762145 5.369177 42 H 5.780781 3.093188 5.749177 4.832933 2.128633 43 H 2.449400 6.824887 11.106589 6.073525 6.613362 44 H 7.958271 6.126308 6.627498 4.578610 3.128740 45 H 4.435313 8.713657 12.651275 6.959318 8.009121 46 H 4.893347 7.393269 10.047550 3.846628 5.986741 47 H 6.780769 10.862216 14.484344 8.413366 9.692493 48 H 7.109453 9.856416 12.292755 6.111001 8.123508 6 7 8 9 10 6 N 0.000000 7 N 5.117048 0.000000 8 N 6.985180 2.255322 0.000000 9 N 7.602970 10.708977 12.824993 0.000000 10 C 3.191192 2.945109 4.383096 10.308056 0.000000 11 C 2.483680 4.438998 5.825806 10.025336 1.556551 12 C 3.571872 2.419616 3.596777 10.385142 1.549792 13 C 4.631422 3.311419 4.125841 11.733435 1.531781 14 C 3.005307 5.365018 6.865235 10.069490 2.546780 15 C 1.297568 4.891382 6.464188 8.861623 2.529189 16 C 5.501102 4.152254 4.297839 12.858910 2.570165 17 C 5.440792 3.592189 4.418241 12.085031 2.544930 18 C 1.375824 5.982558 7.793646 6.859205 4.382380 19 C 6.832218 5.042111 4.744792 14.146633 3.860735 20 C 6.783141 4.579430 4.853511 13.434331 3.840033 21 C 6.065423 2.199277 1.324118 12.360755 3.507282 22 C 2.314956 6.420917 7.943063 7.768022 4.753065 23 C 7.360813 5.196055 4.986826 14.384264 4.326840 24 C 2.448983 6.709296 8.678292 5.391741 5.484770 25 C 6.430917 1.323533 1.353615 11.832928 4.039374 26 C 3.734765 7.909816 9.799173 4.832231 6.781701 27 C 2.828004 6.495713 8.631868 4.832480 5.530434 28 C 4.870184 8.771792 10.742978 3.509818 7.876689 29 C 4.212113 7.515826 9.685680 3.509869 6.824012 30 C 5.063484 8.598200 10.693639 2.592091 7.897693 31 C 6.457880 9.732840 11.845647 1.163535 9.213924 32 H 3.327939 4.925409 5.933545 10.929997 2.141520 33 H 2.999287 2.717540 4.209053 9.418405 2.165571 34 H 4.022733 3.298841 3.917529 11.048324 2.202771 35 H 2.764374 5.292315 7.051414 9.268755 2.819080 36 H 4.039511 5.460189 6.747538 11.021567 2.763150 37 H 3.252157 6.374537 7.830157 10.137812 3.497059 38 H 3.752347 1.945283 4.033724 9.615211 1.929745 39 H 5.199040 3.496122 4.751790 11.357860 2.709179 40 H 7.576643 5.867180 5.274225 15.005308 4.724261 41 H 7.518819 5.168793 5.456927 13.820748 4.711589 42 H 6.403042 3.227062 2.154179 12.973116 3.908245 43 H 3.358837 7.255797 8.682532 7.738175 5.766165 44 H 7.142370 2.102567 2.149672 12.020047 4.873403 45 H 4.093862 8.330761 10.071721 5.636195 7.082055 46 H 2.452290 5.728049 7.917254 5.653432 4.738473 47 H 5.836965 9.733105 11.645936 3.491050 8.862073 48 H 4.845910 7.644500 9.863659 3.491083 7.148688 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827792 4.486793 17 C 3.560863 3.635363 1.395886 3.611264 4.890553 18 C 3.665174 4.403989 5.861181 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851632 5.829162 20 C 4.740688 4.792128 2.440265 4.674931 6.151900 21 C 4.803757 2.523866 3.402060 5.991564 5.401022 22 C 3.912916 4.503718 6.154437 4.781117 2.437232 23 C 5.074300 5.062672 2.795197 5.183404 6.522050 24 C 4.924530 5.527604 6.982573 5.318036 3.578027 25 C 5.570235 3.465695 4.006467 6.469735 6.135879 26 C 6.153962 6.680164 8.288252 6.583076 4.722116 27 C 5.200636 5.763030 6.971257 5.365767 4.115761 28 C 7.344214 7.806951 9.382597 7.655727 5.970263 29 C 6.562246 7.035177 8.236690 6.632467 5.501279 30 C 7.522310 7.964423 9.362816 7.679859 6.298498 31 C 8.895473 9.287143 10.656587 8.982937 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617988 34 H 2.745414 1.088793 2.861042 4.219342 3.076896 35 H 2.163962 4.187654 3.522284 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728875 39 H 3.745912 3.881397 2.131157 3.614596 4.907355 40 H 5.161784 5.049963 3.426966 5.636456 6.479495 41 H 5.623864 5.704643 3.426534 5.379736 7.006989 42 H 4.969411 2.862400 3.711519 6.238390 5.568259 43 H 4.949662 5.364071 7.153252 5.830695 3.498206 44 H 6.419489 4.448443 4.798525 7.183222 6.978369 45 H 6.339650 6.867032 8.569989 6.883388 4.849157 46 H 4.546922 5.148281 6.111352 4.615944 3.708977 47 H 8.285552 8.718860 10.374725 8.627703 6.868257 48 H 7.027535 7.462801 8.476357 6.967873 6.135381 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620440 6.751668 0.000000 19 C 1.385825 2.786133 7.983541 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439795 4.090481 6.840302 4.147259 4.709982 22 C 6.648504 7.243156 1.373373 8.011343 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880877 7.709710 1.467739 9.232348 9.085538 25 C 4.602854 4.080718 7.279522 5.198141 4.728732 26 C 9.106611 9.076536 2.508201 10.473380 10.449397 27 C 8.053424 7.460775 2.478558 9.350508 8.835492 28 C 10.292955 10.057098 3.777476 11.649481 11.440001 29 C 9.369713 8.619470 3.758539 10.646533 9.979853 30 C 10.414126 9.856157 4.267155 11.731507 11.230773 31 C 11.753713 11.065001 5.695684 13.054160 12.426688 32 H 2.755102 3.856963 4.315350 3.989151 4.830247 33 H 4.123337 4.468701 3.612736 5.446803 5.718627 34 H 2.909168 4.161243 4.713610 4.189130 5.156045 35 H 4.550920 3.809537 4.075188 5.572613 4.968508 36 H 3.362237 2.986496 5.339827 4.149045 3.837182 37 H 4.552828 4.616813 4.323551 5.521911 5.572782 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651536 1.083857 3.414797 41 H 3.846536 2.167049 8.857364 3.404489 1.084607 42 H 3.347965 4.591131 7.109860 3.980630 5.090043 43 H 7.567307 8.279007 2.219687 8.921906 9.548427 44 H 5.483620 4.605686 7.994914 5.958341 5.140057 45 H 9.245780 9.484205 2.740927 10.618017 10.833708 46 H 7.274581 6.488003 2.666022 8.525465 7.850859 47 H 11.234318 11.094268 4.655302 12.600672 12.476549 48 H 9.697005 8.688892 4.628180 10.915248 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853978 0.000000 23 C 4.711893 8.835075 0.000000 24 C 7.860177 2.536349 9.745355 0.000000 25 C 2.089820 7.649743 5.229715 8.000251 0.000000 26 C 8.956370 3.029933 11.059103 1.403614 9.169571 27 C 7.983131 3.768194 9.669888 1.403619 7.768512 28 C 10.003394 4.411562 12.148237 2.425141 10.004766 29 C 9.138983 4.951280 10.892416 2.426003 8.732977 30 C 10.088557 5.212550 12.075852 2.799651 9.808864 31 C 11.323896 6.617403 13.335198 4.228206 10.894718 32 H 4.797845 4.233772 4.857105 5.688929 5.924604 33 H 3.247295 3.775271 6.101368 4.631226 3.889945 34 H 2.645779 4.497505 5.139778 5.981678 4.132600 35 H 6.304802 4.871530 5.719369 4.864122 6.452124 36 H 5.961843 5.803185 4.322958 6.375276 6.415485 37 H 6.876182 4.697763 5.948909 5.370415 7.496878 38 H 3.671119 5.579699 5.075996 5.536516 3.129239 39 H 4.554463 7.206530 3.375028 7.309973 4.103390 40 H 4.637617 8.530732 2.164087 9.965430 5.932720 41 H 5.520021 9.390064 2.146722 9.746111 5.204142 42 H 1.080769 6.922505 4.803407 8.247739 3.149717 43 H 7.584385 1.081201 9.807964 2.945854 8.443413 44 H 3.135163 8.478641 5.778291 8.578852 1.081215 45 H 9.135371 2.738637 11.322593 2.164555 9.573061 46 H 7.325082 4.028996 8.748644 2.148144 7.001250 47 H 10.886266 5.076643 13.148502 3.409853 10.947101 48 H 9.441291 5.892841 11.027365 3.411068 8.806441 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428556 32 H 6.810332 6.134394 8.076454 7.512756 8.386290 33 H 5.731782 4.911058 6.825684 6.150303 7.008182 34 H 7.024722 6.428046 8.244537 7.740911 8.563094 35 H 6.187779 4.660807 7.125648 5.841443 6.979759 36 H 7.661134 6.340338 8.715506 7.574371 8.680349 37 H 6.510403 5.573808 7.606930 6.818075 7.743798 38 H 6.874852 5.163813 7.721984 6.239822 7.448440 39 H 8.704061 6.881572 9.575423 7.946320 9.241484 40 H 11.149966 10.190622 12.375464 11.514691 12.545629 41 H 11.133065 9.363935 12.047895 10.426389 11.729322 42 H 9.279276 8.531079 10.408232 9.744878 10.622468 43 H 2.927580 4.311145 4.259459 5.312240 5.292634 44 H 9.750845 8.196757 10.477754 9.042731 10.155886 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323049 3.301018 0.000000 34 H 9.926038 2.578046 1.778475 0.000000 35 H 8.219017 3.061664 4.289491 4.727677 0.000000 36 H 9.955260 2.501204 4.743091 4.520062 1.775665 37 H 9.049663 2.483879 4.905979 4.855764 1.774301 38 H 8.613623 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310300 4.507692 4.621309 3.490967 40 H 13.895275 4.521077 6.125992 4.662535 6.452683 41 H 12.859436 5.808498 6.569964 6.159499 5.525947 42 H 11.905629 4.726897 3.641062 2.544243 6.711928 43 H 6.626659 5.172335 4.590752 5.262997 5.934248 44 H 11.147414 6.857701 4.779904 5.184215 7.047455 45 H 4.583086 6.842664 5.943465 7.047640 6.647614 46 H 4.597652 5.563018 4.412868 5.915792 3.817479 47 H 2.673696 8.957247 7.720602 9.090479 8.141766 48 H 2.673388 8.041581 6.636955 8.267068 6.066393 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983402 4.821881 0.000000 39 H 3.133828 4.672215 2.394669 0.000000 40 H 4.961208 6.180786 6.006825 4.954205 0.000000 41 H 4.505163 6.274353 4.731615 2.501101 4.303187 42 H 6.195803 7.016087 4.496714 5.224895 4.234247 43 H 6.849197 5.674907 6.556676 8.261232 9.376030 44 H 7.091666 8.242645 3.647985 4.460060 6.724186 45 H 7.970144 6.712362 7.409570 9.223228 11.207131 46 H 5.513665 4.974422 4.242862 5.854034 9.416255 47 H 9.700416 8.515558 8.757522 10.637818 13.290352 48 H 7.821869 7.237647 6.324734 7.910419 11.839939 41 42 43 44 45 41 H 0.000000 42 H 5.989802 0.000000 43 H 10.432957 7.587123 0.000000 44 H 5.409294 4.166864 9.274834 0.000000 45 H 11.589695 9.337781 2.281258 10.236699 0.000000 46 H 8.334649 7.935657 4.777575 7.400979 4.298872 47 H 13.105053 11.246516 4.716190 11.429248 2.459457 48 H 10.351876 10.136275 6.332080 8.995870 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772333300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1229744492 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 960. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001251 -0.000001737 -0.000001383 2 9 0.000000831 -0.000001201 0.000000990 3 9 -0.000000661 0.000000886 0.000002691 4 8 -0.000000541 0.000000770 0.000000582 5 7 0.000000481 -0.000000581 0.000002272 6 7 0.000000141 -0.000000161 -0.000001370 7 7 -0.000000240 0.000000216 0.000002639 8 7 0.000000331 -0.000000435 0.000003970 9 7 -0.000000796 0.000001247 -0.000003400 10 6 -0.000000015 0.000000059 0.000000552 11 6 0.000000190 -0.000000238 -0.000000592 12 6 0.000000508 -0.000000751 0.000001190 13 6 -0.000000174 0.000000262 0.000001159 14 6 -0.000000388 0.000000555 -0.000001253 15 6 0.000000468 -0.000000604 -0.000001151 16 6 0.000000232 -0.000000388 0.000001459 17 6 -0.000000853 0.000001118 0.000001418 18 6 0.000000516 -0.000000695 -0.000001828 19 6 0.000000082 -0.000000171 0.000001847 20 6 -0.000001004 0.000001332 0.000002019 21 6 0.000000503 -0.000000858 0.000003193 22 6 0.000001164 -0.000001563 -0.000001958 23 6 -0.000000513 0.000000692 0.000002145 24 6 0.000000222 -0.000000301 -0.000002192 25 6 -0.000000242 0.000000199 0.000003782 26 6 0.000000603 -0.000000761 -0.000002814 27 6 -0.000000365 0.000000580 -0.000001911 28 6 0.000000328 -0.000000363 -0.000003157 29 6 -0.000000623 0.000000978 -0.000002191 30 6 -0.000000280 0.000000499 -0.000002819 31 6 -0.000000687 0.000000854 -0.000003089 32 1 0.000000522 -0.000000735 -0.000000572 33 1 0.000000568 -0.000000807 0.000000881 34 1 0.000000926 -0.000001358 0.000001136 35 1 -0.000000730 0.000001079 -0.000001323 36 1 -0.000000592 0.000000838 -0.000000893 37 1 -0.000000220 0.000000359 -0.000002081 38 1 -0.000000614 0.000000808 0.000001294 39 1 -0.000001161 0.000001611 0.000001339 40 1 0.000000452 -0.000000681 0.000002002 41 1 -0.000001455 0.000001999 0.000002291 42 1 0.000001018 -0.000001539 0.000003134 43 1 0.000001532 -0.000002115 -0.000002217 44 1 -0.000000580 0.000000696 0.000004255 45 1 0.000001074 -0.000001441 -0.000003045 46 1 -0.000000642 0.000000942 -0.000001439 47 1 0.000000576 -0.000000746 -0.000003586 48 1 -0.000001142 0.000001649 -0.000001980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004255 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000020 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= -4.41D-11 DEPred=-4.59D-11 R= 9.61D-01 Trust test= 9.61D-01 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-5.45369972D-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= 1.87190243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 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0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13051 -0.00000 0.00000 -0.00000 -0.00000 3.13051 D88 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96779 0.00000 0.00000 0.00001 0.00001 -2.96778 D90 0.17584 0.00000 0.00000 0.00002 0.00002 0.17585 D91 0.18836 0.00000 0.00000 0.00002 0.00002 0.18837 D92 -2.95120 0.00000 0.00000 0.00002 0.00002 -2.95118 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02244 0.00000 0.00000 0.00000 0.00000 0.02244 D103 0.00783 0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.810504D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632939 2.627155 2 9 0 -3.562639 -1.018296 1.751375 3 9 0 -6.953622 -0.906245 -1.480875 4 8 0 -0.769910 0.275698 -1.203499 5 7 0 -2.138927 1.986191 0.764069 6 7 0 1.556361 -1.068373 0.257615 7 7 0 -1.855372 2.696711 -0.349267 8 7 0 -3.726532 3.486164 0.631548 9 7 0 8.613713 0.927795 -1.745946 10 6 0 -1.497853 -0.216116 -0.101706 11 6 0 -0.873062 -1.582485 0.305141 12 6 0 -1.381959 0.793742 1.068171 13 6 0 -2.971753 -0.418651 -0.466330 14 6 0 -0.802276 -2.536198 -0.888778 15 6 0 0.489346 -1.405884 0.914311 16 6 0 -3.934341 -0.803525 0.467704 17 6 0 -3.417785 -0.208116 -1.772174 18 6 0 2.655954 -0.964158 1.077935 19 6 0 -5.274489 -0.974040 0.158771 20 6 0 -4.752338 -0.368043 -2.134218 21 6 0 -3.261063 2.458895 1.325337 22 6 0 2.411908 -1.233600 2.402321 23 6 0 -5.660344 -0.748613 -1.156063 24 6 0 3.943097 -0.572115 0.491572 25 6 0 -2.836247 3.584666 -0.383322 26 6 0 5.139610 -0.645036 1.221758 27 6 0 3.982973 -0.109287 -0.832946 28 6 0 6.342526 -0.258815 0.652489 29 6 0 5.180504 0.278093 -1.414067 30 6 0 6.367930 0.206287 -0.671323 31 6 0 7.605664 0.603767 -1.263602 32 1 0 -1.531024 -2.008848 1.069242 33 1 0 -0.331467 1.063777 1.198722 34 1 0 -1.765582 0.383495 2.000909 35 1 0 -0.133811 -2.135213 -1.652084 36 1 0 -1.794026 -2.674822 -1.327283 37 1 0 -0.424464 -3.511217 -0.570289 38 1 0 -0.985478 1.225342 -1.277965 39 1 0 -2.686380 0.083310 -2.517776 40 1 0 -5.988713 -1.269640 0.918541 41 1 0 -5.088780 -0.202656 -3.151973 42 1 0 -3.687171 2.036032 2.224047 43 1 0 3.095207 -1.209246 3.239879 44 1 0 -2.900708 4.328099 -1.165741 45 1 0 5.137240 -1.017437 2.241146 46 1 0 3.057526 -0.055967 -1.396252 47 1 0 7.264153 -0.319558 1.222256 48 1 0 5.204166 0.637893 -2.437758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454871 0.000000 3 F 8.771106 4.686017 0.000000 4 O 4.545664 4.266737 6.301763 0.000000 5 N 4.998361 3.468237 6.048739 2.944710 0.000000 6 N 2.562172 5.332728 8.687257 3.058254 4.820996 7 N 5.869815 4.596600 6.344602 2.787336 1.350837 8 N 7.094584 4.644463 5.845485 4.734565 2.188144 9 N 9.345231 12.817257 15.677241 9.421882 11.092324 10 C 3.815792 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105435 6.373410 2.395722 3.814246 12 C 3.593754 2.916439 6.358539 2.409037 1.444788 13 C 4.998384 2.372116 4.137913 2.423562 2.826791 14 C 3.952735 4.110235 6.391117 2.829639 4.997052 15 C 1.749183 4.155657 7.834815 2.983046 4.293781 16 C 5.235002 1.353550 3.594936 3.737816 3.330745 17 C 6.233254 3.618393 3.615851 2.751129 3.589289 18 C 2.536736 6.255187 9.944587 4.298690 5.638613 19 C 6.554716 2.338541 2.347876 4.869174 4.354435 20 C 7.394373 4.115342 2.358425 4.140093 4.557675 21 C 5.884008 3.516151 5.730095 4.167398 1.340768 22 C 1.712529 6.013759 10.143939 5.040226 5.810423 23 C 7.505942 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623796 11.078839 5.079812 6.603802 25 C 7.016593 5.125606 6.190773 3.986440 2.087555 26 C 4.702764 8.726337 12.394302 6.453840 7.753060 27 C 4.966843 8.027532 10.984719 4.782825 6.664769 28 C 6.077139 9.994832 13.481764 7.370016 8.774255 29 C 6.285550 9.388461 12.191970 5.954139 7.825340 30 C 6.759511 10.294915 13.392417 7.157987 8.808803 31 C 8.184058 11.681274 14.638994 8.382212 10.048860 32 H 2.797430 2.360923 6.092897 3.311163 4.052531 33 H 3.241606 3.883417 7.410409 2.565925 2.075255 34 H 3.293332 2.292750 6.379812 3.357263 2.058590 35 H 4.400721 4.958619 6.931775 2.533445 5.181144 36 H 4.822400 3.917934 5.456453 3.125653 5.120327 37 H 3.893442 4.631730 7.088367 3.854999 5.911124 38 H 5.145176 4.566462 6.340629 0.976647 2.465611 39 H 6.426976 4.495221 4.501526 2.331779 3.832906 40 H 6.972896 2.577328 2.611570 5.841835 5.044319 41 H 8.347081 5.199730 2.601008 4.762144 5.369178 42 H 5.780788 3.093194 5.749186 4.832935 2.128633 43 H 2.449400 6.824883 11.106587 6.073533 6.613365 44 H 7.958283 6.126309 6.627501 4.578611 3.128740 45 H 4.435313 8.713655 12.651274 6.959325 8.009129 46 H 4.893346 7.393256 10.047548 3.846612 5.986696 47 H 6.780769 10.862211 14.484344 8.413369 9.692488 48 H 7.109452 9.856402 12.292753 6.110987 8.123461 6 7 8 9 10 6 N 0.000000 7 N 5.117038 0.000000 8 N 6.985170 2.255322 0.000000 9 N 7.602970 10.708946 12.824952 0.000000 10 C 3.191188 2.945109 4.383099 10.308047 0.000000 11 C 2.483680 4.438997 5.825808 10.025337 1.556551 12 C 3.571861 2.419616 3.596777 10.385118 1.549792 13 C 4.631420 3.311418 4.125847 11.733429 1.531781 14 C 3.005311 5.365017 6.865239 10.069500 2.546780 15 C 1.297568 4.891381 6.464187 8.861623 2.529189 16 C 5.501099 4.152253 4.297845 12.858903 2.570165 17 C 5.440792 3.592189 4.418248 12.085029 2.544930 18 C 1.375824 5.982552 7.793637 6.859204 4.382378 19 C 6.832216 5.042110 4.744798 14.146628 3.860735 20 C 6.783142 4.579429 4.853519 13.434331 3.840033 21 C 6.065412 2.199277 1.324118 12.360718 3.507284 22 C 2.314956 6.420923 7.943063 7.768020 4.753067 23 C 7.360812 5.196055 4.986834 14.384262 4.326840 24 C 2.448983 6.709283 8.678274 5.391741 5.484766 25 C 6.430908 1.323533 1.353615 11.832890 4.039375 26 C 3.734764 7.909815 9.799166 4.832231 6.781700 27 C 2.828005 6.495679 8.631830 4.832480 5.530423 28 C 4.870183 8.771783 10.742963 3.509818 7.876686 29 C 4.212114 7.515788 9.685637 3.509869 6.824001 30 C 5.063484 8.598175 10.693607 2.592090 7.897685 31 C 6.457880 9.732811 11.845610 1.163535 9.213915 32 H 3.327939 4.925409 5.933548 10.929998 2.141520 33 H 2.999273 2.717541 4.209052 9.418376 2.165571 34 H 4.022722 3.298841 3.917529 11.048301 2.202771 35 H 2.764377 5.292315 7.051419 9.268765 2.819081 36 H 4.039514 5.460187 6.747544 11.021577 2.763149 37 H 3.252166 6.374536 7.830161 10.137832 3.497059 38 H 3.752343 1.945282 4.033725 9.615197 1.929745 39 H 5.199040 3.496122 4.751797 11.357860 2.709178 40 H 7.576640 5.867179 5.274230 15.005301 4.724261 41 H 7.518821 5.168793 5.456936 13.820751 4.711589 42 H 6.403031 3.227062 2.154179 12.973079 3.908249 43 H 3.358837 7.255804 8.682534 7.738172 5.766168 44 H 7.142361 2.102566 2.149672 12.020008 4.873404 45 H 4.093859 8.330772 10.071727 5.636195 7.082057 46 H 2.452293 5.728000 7.917204 5.653431 4.738458 47 H 5.836963 9.733103 11.645927 3.491050 8.862072 48 H 4.845912 7.644449 9.863603 3.491083 7.148673 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905659 3.060898 0.000000 15 C 1.502808 2.892025 3.854867 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827797 4.486792 17 C 3.560862 3.635364 1.395886 3.611265 4.890554 18 C 3.665174 4.403981 5.861179 4.277689 2.217225 19 C 4.445693 4.370795 2.449857 4.851637 5.829161 20 C 4.740688 4.792128 2.440265 4.674934 6.151901 21 C 4.803759 2.523866 3.402065 5.991568 5.401021 22 C 3.912916 4.503720 6.154437 4.781116 2.437232 23 C 5.074300 5.062672 2.795197 5.183408 6.522049 24 C 4.924530 5.527590 6.982570 5.318041 3.578027 25 C 5.570236 3.465695 4.006470 6.469737 6.135878 26 C 6.153960 6.680160 8.288251 6.583074 4.722115 27 C 5.200638 5.763003 6.971250 5.365782 4.115762 28 C 7.344213 7.806941 9.382596 7.655728 5.970263 29 C 6.562248 7.035149 8.236683 6.632482 5.501280 30 C 7.522310 7.964403 9.362812 7.679867 6.298498 31 C 8.895474 9.287121 10.656581 8.982946 7.708695 32 H 1.094783 2.806552 2.638637 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187975 2.617985 34 H 2.745414 1.088793 2.861041 4.219342 3.076893 35 H 2.163962 4.187653 3.522288 1.090995 2.739822 36 H 2.169374 4.235438 2.686743 1.093193 3.442199 37 H 2.165093 4.704680 4.007924 1.093087 2.733407 38 H 3.225331 2.418228 2.703101 3.786055 3.728877 39 H 3.745912 3.881397 2.131157 3.614596 4.907356 40 H 5.161784 5.049963 3.426966 5.636461 6.479493 41 H 5.623864 5.704643 3.426534 5.379738 7.006990 42 H 4.969414 2.862401 3.711526 6.238396 5.568257 43 H 4.949662 5.364074 7.153253 5.830693 3.498206 44 H 6.419489 4.448443 4.798527 7.183223 6.978369 45 H 6.339647 6.867037 8.569991 6.883379 4.849155 46 H 4.546925 5.148244 6.111342 4.615967 3.708979 47 H 8.285551 8.718855 10.374725 8.627701 6.868256 48 H 7.027537 7.462765 8.476347 6.967893 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620436 6.751669 0.000000 19 C 1.385825 2.786133 7.983539 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439800 4.090487 6.840292 4.147265 4.709989 22 C 6.648502 7.243158 1.373373 8.011341 8.523836 23 C 2.370384 2.387635 8.613827 1.388700 1.387839 24 C 7.880873 7.709710 1.467739 9.232345 9.085538 25 C 4.602856 4.080722 7.279516 5.198143 4.728736 26 C 9.106608 9.076538 2.508201 10.473378 10.449399 27 C 8.053417 7.460773 2.478558 9.350502 8.835492 28 C 10.292952 10.057099 3.777476 11.649478 11.440003 29 C 9.369705 8.619467 3.758539 10.646527 9.979852 30 C 10.414120 9.856156 4.267154 11.731502 11.230773 31 C 11.753706 11.065000 5.695683 13.054154 12.426688 32 H 2.755101 3.856960 4.315350 3.989149 4.830244 33 H 4.123337 4.468702 3.612727 5.446803 5.718627 34 H 2.909167 4.161242 4.713601 4.189129 5.156044 35 H 4.550926 3.809542 4.075189 5.572620 4.968515 36 H 3.362243 2.986496 5.339829 4.149052 3.837184 37 H 4.552830 4.616814 4.323555 5.521914 5.572783 38 H 3.982394 2.866211 4.858416 5.029623 4.178669 39 H 3.355141 1.084345 6.524329 3.870426 2.149190 40 H 2.154289 3.869942 8.651532 1.083857 3.414797 41 H 3.846536 2.167049 8.857366 3.404489 1.084607 42 H 3.347973 4.591139 7.109849 3.980638 5.090052 43 H 7.567305 8.279010 2.219687 8.921903 9.548429 44 H 5.483622 4.605690 7.994909 5.958342 5.140061 45 H 9.245780 9.484207 2.740926 10.618016 10.833710 46 H 7.274571 6.487998 2.666023 8.525458 7.850857 47 H 11.234315 11.094270 4.655301 12.600670 12.476551 48 H 9.696995 8.688888 4.628180 10.915241 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853977 0.000000 23 C 4.711900 8.835075 0.000000 24 C 7.860160 2.536349 9.745354 0.000000 25 C 2.089819 7.649746 5.229719 8.000236 0.000000 26 C 8.956362 3.029933 11.059103 1.403614 9.169567 27 C 7.983095 3.768193 9.669886 1.403619 7.768476 28 C 10.003379 4.411562 12.148236 2.425141 10.004755 29 C 9.138943 4.951278 10.892413 2.426002 8.732935 30 C 10.088527 5.212549 12.075850 2.799651 9.808835 31 C 11.323862 6.617402 13.335196 4.228206 10.894684 32 H 4.797848 4.233772 4.857103 5.688929 5.924605 33 H 3.247294 3.775274 6.101368 4.631210 3.889945 34 H 2.645779 4.497504 5.139777 5.981664 4.132600 35 H 6.304805 4.871528 5.719376 4.864125 6.452127 36 H 5.961849 5.803184 4.322963 6.375280 6.415487 37 H 6.876186 4.697761 5.948911 5.370425 7.496880 38 H 3.671120 5.579706 5.075996 5.536512 3.129239 39 H 4.554468 7.206534 3.375028 7.309974 4.103395 40 H 4.637622 8.530729 2.164087 9.965426 5.932721 41 H 5.520029 9.390066 2.146722 9.746114 5.204147 42 H 1.080769 6.922502 4.803416 8.247721 3.149717 43 H 7.584385 1.081201 9.807963 2.945853 8.443419 44 H 3.135163 8.478646 5.778294 8.578837 1.081215 45 H 9.135375 2.738638 11.322593 2.164555 9.573071 46 H 7.325036 4.028995 8.748640 2.148144 7.001200 47 H 10.886257 5.076643 13.148502 3.409853 10.947097 48 H 9.441241 5.892839 11.027362 3.411068 8.806385 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810331 6.134396 8.076453 7.512758 8.386290 33 H 5.731776 4.911023 6.825672 6.150268 7.008157 34 H 7.024715 6.428021 8.244526 7.740884 8.563074 35 H 6.187775 4.660823 7.125648 5.841459 6.979767 36 H 7.661133 6.340351 8.715507 7.574385 8.680357 37 H 6.510403 5.573833 7.606935 6.818100 7.743814 38 H 6.874855 5.163795 7.721983 6.239803 7.448429 39 H 8.704064 6.881570 9.575426 7.946319 9.241485 40 H 11.149962 10.190616 12.375460 11.514684 12.545623 41 H 11.133068 9.363936 12.047898 10.426391 11.729325 42 H 9.279266 8.531044 10.408215 9.744839 10.622437 43 H 2.927581 4.311142 4.259459 5.312236 5.292631 44 H 9.750843 8.196720 10.477744 9.042688 10.155857 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323022 3.301019 0.000000 34 H 9.926016 2.578047 1.778475 0.000000 35 H 8.219026 3.061664 4.289487 4.727676 0.000000 36 H 9.955268 2.501204 4.743090 4.520063 1.775665 37 H 9.049681 2.483878 4.905978 4.855763 1.774301 38 H 8.613610 4.033235 2.566673 3.473943 3.486924 39 H 10.381233 4.310298 4.507692 4.621308 3.490971 40 H 13.895269 4.521076 6.125992 4.662533 6.452690 41 H 12.859439 5.808495 6.569965 6.159498 5.525954 42 H 11.905595 4.726902 3.641060 2.544243 6.711933 43 H 6.626657 5.172335 4.590756 5.262997 5.934245 44 H 11.147380 6.857702 4.779904 5.184215 7.047457 45 H 4.583086 6.842661 5.943471 7.047643 6.647604 46 H 4.597651 5.563021 4.412822 5.915759 3.817505 47 H 2.673696 8.957246 7.720596 9.090473 8.141763 48 H 2.673387 8.041584 6.636911 8.267035 6.066416 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983398 4.821881 0.000000 39 H 3.133825 4.672215 2.394669 0.000000 40 H 4.961216 6.180789 6.006824 4.954205 0.000000 41 H 4.505164 6.274353 4.731615 2.501102 4.303187 42 H 6.195812 7.016092 4.496716 5.224901 4.234255 43 H 6.849196 5.674904 6.556685 8.261237 9.376026 44 H 7.091667 8.242646 3.647986 4.460064 6.724187 45 H 7.970135 6.712351 7.409580 9.223232 11.207129 46 H 5.513684 4.974457 4.242833 5.854031 9.416248 47 H 9.700413 8.515558 8.757524 10.637822 13.290349 48 H 7.821887 7.237681 6.324706 7.910416 11.839931 41 42 43 44 45 41 H 0.000000 42 H 5.989811 0.000000 43 H 10.432959 7.587120 0.000000 44 H 5.409299 4.166864 9.274841 0.000000 45 H 11.589698 9.337783 2.281263 10.236711 0.000000 46 H 8.334649 7.935614 4.777571 7.400927 4.298872 47 H 13.105056 11.246505 4.716191 11.429245 2.459457 48 H 10.351877 10.136226 6.332077 8.995811 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1774392082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1231803467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3311. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 3344 2804. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001308 -0.000001698 -0.000001286 2 9 0.000000878 -0.000001217 0.000001106 3 9 -0.000000656 0.000000889 0.000002677 4 8 -0.000000490 0.000000769 0.000000650 5 7 0.000000192 -0.000000463 0.000002507 6 7 0.000000112 -0.000000176 -0.000001440 7 7 -0.000000102 0.000000178 0.000002690 8 7 0.000000281 -0.000000643 0.000004229 9 7 -0.000000823 0.000001210 -0.000003388 10 6 -0.000000138 0.000000087 0.000000516 11 6 0.000000150 -0.000000330 -0.000000665 12 6 0.000000492 -0.000000764 0.000001212 13 6 -0.000000248 0.000000218 0.000001230 14 6 -0.000000392 0.000000631 -0.000001234 15 6 0.000000466 -0.000000611 -0.000001225 16 6 0.000000227 -0.000000316 0.000001095 17 6 -0.000000761 0.000001111 0.000001551 18 6 0.000000591 -0.000000670 -0.000001824 19 6 0.000000088 -0.000000177 0.000001819 20 6 -0.000000961 0.000001353 0.000001998 21 6 0.000000585 -0.000000930 0.000003105 22 6 0.000001076 -0.000001588 -0.000001922 23 6 -0.000000553 0.000000633 0.000002313 24 6 0.000000208 -0.000000283 -0.000002212 25 6 -0.000000190 0.000000313 0.000003536 26 6 0.000000569 -0.000000760 -0.000002773 27 6 -0.000000362 0.000000550 -0.000001883 28 6 0.000000356 -0.000000337 -0.000003175 29 6 -0.000000646 0.000000976 -0.000002232 30 6 -0.000000306 0.000000481 -0.000002783 31 6 -0.000000573 0.000000903 -0.000003143 32 1 0.000000528 -0.000000730 -0.000000570 33 1 0.000000578 -0.000000822 0.000000873 34 1 0.000000976 -0.000001316 0.000001105 35 1 -0.000000746 0.000001060 -0.000001314 36 1 -0.000000571 0.000000841 -0.000000882 37 1 -0.000000212 0.000000352 -0.000002084 38 1 -0.000000607 0.000000815 0.000001273 39 1 -0.000001202 0.000001614 0.000001326 40 1 0.000000464 -0.000000682 0.000001982 41 1 -0.000001466 0.000002009 0.000002261 42 1 0.000001085 -0.000001509 0.000003018 43 1 0.000001519 -0.000002121 -0.000002207 44 1 -0.000000590 0.000000754 0.000004211 45 1 0.000001080 -0.000001420 -0.000003049 46 1 -0.000000654 0.000000929 -0.000001442 47 1 0.000000578 -0.000000741 -0.000003576 48 1 -0.000001137 0.000001627 -0.000001975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004229 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000035 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 8.64D-12 DEPred=-2.81D-12 R=-3.07D+00 Trust test=-3.07D+00 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.14650354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07533 -0.00000 0.00000 -0.00000 -0.00000 2.07533 A72 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A73 2.07375 -0.00000 0.00000 -0.00000 -0.00000 2.07375 A74 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 -0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 0.00000 0.00000 0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85312 -0.00000 0.00000 -0.00000 -0.00000 -2.85312 D6 -0.76855 -0.00000 0.00000 -0.00000 -0.00000 -0.76855 D7 1.34125 0.00000 0.00000 -0.00000 -0.00000 1.34125 D8 3.00617 -0.00000 0.00000 -0.00001 -0.00001 3.00616 D9 0.01312 -0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01163 -0.00000 0.00000 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3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.250264D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632887 2.627163 2 9 0 -3.562648 -1.018321 1.751362 3 9 0 -6.953605 -0.906268 -1.480915 4 8 0 -0.769906 0.275736 -1.203473 5 7 0 -2.138960 1.986192 0.764102 6 7 0 1.556370 -1.068362 0.257616 7 7 0 -1.855400 2.696730 -0.349222 8 7 0 -3.726591 3.486139 0.631572 9 7 0 8.613739 0.927706 -1.745982 10 6 0 -1.497856 -0.216098 -0.101692 11 6 0 -0.873055 -1.582466 0.305144 12 6 0 -1.381981 0.793749 1.068197 13 6 0 -2.971750 -0.418643 -0.466331 14 6 0 -0.802263 -2.536167 -0.888783 15 6 0 0.489352 -1.405859 0.914314 16 6 0 -3.934342 -0.803539 0.467690 17 6 0 -3.417774 -0.208097 -1.772176 18 6 0 2.655962 -0.964138 1.077936 19 6 0 -5.274485 -0.974065 0.158744 20 6 0 -4.752322 -0.368033 -2.134233 21 6 0 -3.261114 2.458869 1.325356 22 6 0 2.411911 -1.233557 2.402325 23 6 0 -5.660332 -0.748626 -1.156089 24 6 0 3.943108 -0.572113 0.491567 25 6 0 -2.836290 3.584669 -0.383283 26 6 0 5.139616 -0.645002 1.221765 27 6 0 3.982992 -0.109339 -0.832969 28 6 0 6.342536 -0.258804 0.652488 29 6 0 5.180527 0.278019 -1.414098 30 6 0 6.367948 0.206244 -0.671343 31 6 0 7.605686 0.603699 -1.263630 32 1 0 -1.531014 -2.008840 1.069241 33 1 0 -0.331493 1.063794 1.198758 34 1 0 -1.765605 0.383489 2.000928 35 1 0 -0.133804 -2.135170 -1.652088 36 1 0 -1.794012 -2.674799 -1.327286 37 1 0 -0.424438 -3.511185 -0.570304 38 1 0 -0.985483 1.225378 -1.277931 39 1 0 -2.686367 0.083347 -2.517769 40 1 0 -5.988712 -1.269682 0.918505 41 1 0 -5.088758 -0.202637 -3.151988 42 1 0 -3.687229 2.035987 2.224054 43 1 0 3.095208 -1.209195 3.239885 44 1 0 -2.900753 4.328110 -1.165693 45 1 0 5.137241 -1.017361 2.241168 46 1 0 3.057550 -0.056042 -1.396284 47 1 0 7.264159 -0.319524 1.222264 48 1 0 5.204195 0.637778 -2.437803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454875 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545642 4.266736 6.301765 0.000000 5 N 4.998337 3.468237 6.048738 2.944710 0.000000 6 N 2.562172 5.332741 8.687257 3.058257 4.821026 7 N 5.869787 4.596602 6.344605 2.787338 1.350837 8 N 7.094562 4.644455 5.845465 4.734560 2.188144 9 N 9.345233 12.817287 15.677243 9.421899 11.092405 10 C 3.815778 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373409 2.395721 3.814247 12 C 3.593731 2.916440 6.358539 2.409036 1.444788 13 C 4.998378 2.372116 4.137913 2.423563 2.826789 14 C 3.952747 4.110225 6.391104 2.829643 4.997052 15 C 1.749184 4.155664 7.834815 2.983037 4.293786 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233248 3.618393 3.615851 2.751131 3.589286 18 C 2.536737 6.255202 9.944589 4.298684 5.638636 19 C 6.554720 2.338541 2.347876 4.869175 4.354434 20 C 7.394371 4.115342 2.358425 4.140095 4.557672 21 C 5.883989 3.516142 5.730078 4.167393 1.340768 22 C 1.712529 6.013771 10.143942 5.040209 5.810421 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623815 11.078841 5.079814 6.603844 25 C 7.016567 5.125604 6.190766 3.986438 2.087555 26 C 4.702765 8.726354 12.394303 6.453836 7.753084 27 C 4.966845 8.027559 10.984721 4.782845 6.664847 28 C 6.077140 9.994852 13.481765 7.370017 8.774294 29 C 6.285552 9.388490 12.191972 5.954161 7.825427 30 C 6.759512 10.294940 13.392419 7.158000 8.808871 31 C 8.184060 11.681302 14.638995 8.382227 10.048936 32 H 2.797434 2.360922 6.092902 3.311163 4.052529 33 H 3.241575 3.883418 7.410409 2.565922 2.075255 34 H 3.293314 2.292753 6.379815 3.357263 2.058590 35 H 4.400734 4.958608 6.931752 2.533446 5.181144 36 H 4.822409 3.917916 5.456437 3.125664 5.120325 37 H 3.893463 4.631724 7.088359 3.855000 5.911124 38 H 5.145151 4.566462 6.340631 0.976646 2.465612 39 H 6.426967 4.495221 4.501525 2.331782 3.832903 40 H 6.972903 2.577328 2.611571 5.841836 5.044319 41 H 8.347077 5.199730 2.601007 4.762146 5.369175 42 H 5.780773 3.093179 5.749163 4.832928 2.128633 43 H 2.449399 6.824895 11.106591 6.073513 6.613359 44 H 7.958255 6.126307 6.627495 4.578610 3.128740 45 H 4.435313 8.713666 12.651276 6.959313 8.009129 46 H 4.893348 7.393286 10.047551 3.846644 5.986794 47 H 6.780769 10.862229 14.484345 8.413366 9.692517 48 H 7.109454 9.856435 12.292755 6.111018 8.123567 6 7 8 9 10 6 N 0.000000 7 N 5.117064 0.000000 8 N 6.985198 2.255322 0.000000 9 N 7.602970 10.709027 12.825057 0.000000 10 C 3.191199 2.945111 4.383091 10.308071 0.000000 11 C 2.483680 4.439000 5.825802 10.025335 1.556552 12 C 3.571890 2.419616 3.596776 10.385180 1.549792 13 C 4.631426 3.311420 4.125833 11.733445 1.531780 14 C 3.005301 5.365020 6.865227 10.069474 2.546779 15 C 1.297568 4.891383 6.464190 8.861623 2.529189 16 C 5.501107 4.152256 4.297831 12.858922 2.570165 17 C 5.440792 3.592190 4.418229 12.085034 2.544930 18 C 1.375824 5.982568 7.793663 6.859205 4.382384 19 C 6.832221 5.042113 4.744782 14.146642 3.860734 20 C 6.783140 4.579431 4.853497 13.434332 3.840033 21 C 6.065441 2.199277 1.324117 12.360814 3.507277 22 C 2.314955 6.420912 7.943066 7.768023 4.753062 23 C 7.360813 5.196058 4.986814 14.384268 4.326840 24 C 2.448983 6.709319 8.678323 5.391741 5.484778 25 C 6.430934 1.323533 1.353615 11.832987 4.039372 26 C 3.734765 7.909832 9.799198 4.832231 6.781706 27 C 2.828003 6.495757 8.631918 4.832480 5.530449 28 C 4.870184 8.771816 10.743014 3.509818 7.876697 29 C 4.212112 7.515877 9.685739 3.509869 6.824028 30 C 5.063484 8.598241 10.693690 2.592090 7.897705 31 C 6.457879 9.732887 11.845706 1.163535 9.213938 32 H 3.327938 4.925409 5.933540 10.929995 2.141520 33 H 2.999310 2.717539 4.209055 9.418449 2.165571 34 H 4.022751 3.298842 3.917529 11.048362 2.202772 35 H 2.764369 5.292316 7.051406 9.268740 2.819079 36 H 4.039507 5.460193 6.747528 11.021553 2.763150 37 H 3.252144 6.374539 7.830151 10.137782 3.497059 38 H 3.752354 1.945285 4.033721 9.615235 1.929745 39 H 5.199039 3.496123 4.751779 11.357860 2.709179 40 H 7.576646 5.867182 5.274216 15.005319 4.724260 41 H 7.518817 5.168794 5.456913 13.820744 4.711589 42 H 6.403061 3.227062 2.154179 12.973175 3.908239 43 H 3.358837 7.255788 8.682534 7.738178 5.766161 44 H 7.142385 2.102567 2.149672 12.020108 4.873402 45 H 4.093863 8.330763 10.071733 5.636194 7.082056 46 H 2.452288 5.728104 7.917310 5.653432 4.738492 47 H 5.836965 9.733125 11.645967 3.491050 8.862080 48 H 4.845908 7.644563 9.863730 3.491083 7.148707 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905661 3.060891 0.000000 15 C 1.502808 2.892031 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827785 4.486795 17 C 3.560863 3.635363 1.395886 3.611260 4.890552 18 C 3.665174 4.404003 5.861184 4.277684 2.217225 19 C 4.445691 4.370796 2.449857 4.851624 5.829164 20 C 4.740687 4.792128 2.440265 4.674925 6.151899 21 C 4.803754 2.523866 3.402051 5.991557 5.401026 22 C 3.912916 4.503719 6.154436 4.781119 2.437232 23 C 5.074299 5.062673 2.795197 5.183396 6.522050 24 C 4.924530 5.527626 6.982578 5.318028 3.578027 25 C 5.570234 3.465695 4.006463 6.469732 6.135880 26 C 6.153962 6.680181 8.288255 6.583072 4.722117 27 C 5.200635 5.763067 6.971265 5.365751 4.115761 28 C 7.344214 7.806974 9.382603 7.655720 5.970264 29 C 6.562245 7.035217 8.236700 6.632449 5.501279 30 C 7.522309 7.964456 9.362824 7.679845 6.298498 31 C 8.895472 9.287179 10.656596 8.982922 7.708695 32 H 1.094783 2.806549 2.638642 2.154765 2.114112 33 H 2.845089 1.092472 3.455590 4.187980 2.617992 34 H 2.745416 1.088793 2.861043 4.219343 3.076903 35 H 2.163962 4.187656 3.522275 1.090995 2.739824 36 H 2.169373 4.235437 2.686736 1.093193 3.442199 37 H 2.165092 4.704682 4.007921 1.093087 2.733405 38 H 3.225330 2.418228 2.703101 3.786058 3.728872 39 H 3.745913 3.881397 2.131158 3.614595 4.907353 40 H 5.161782 5.049964 3.426966 5.636447 6.479497 41 H 5.623864 5.704642 3.426534 5.379731 7.006987 42 H 4.969406 2.862399 3.711508 6.238380 5.568263 43 H 4.949662 5.364069 7.153251 5.830698 3.498206 44 H 6.419488 4.448443 4.798522 7.183220 6.978370 45 H 6.339652 6.867039 8.569991 6.883390 4.849159 46 H 4.546920 5.148324 6.111362 4.615922 3.708976 47 H 8.285553 8.718878 10.374730 8.627699 6.868258 48 H 7.027533 7.462846 8.476368 6.967850 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620445 6.751667 0.000000 19 C 1.385825 2.786133 7.983546 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439787 4.090471 6.840320 4.147250 4.709971 22 C 6.648508 7.243152 1.373373 8.011347 8.523833 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880885 7.709710 1.467739 9.232354 9.085537 25 C 4.602851 4.080712 7.279535 5.198138 4.728726 26 C 9.106617 9.076536 2.508201 10.473386 10.449396 27 C 8.053435 7.460778 2.478558 9.350515 8.835492 28 C 10.292964 10.057098 3.777477 11.649488 11.440000 29 C 9.369724 8.619473 3.758539 10.646541 9.979853 30 C 10.414136 9.856159 4.267155 11.731514 11.230772 31 C 11.753725 11.065004 5.695684 13.054168 12.426688 32 H 2.755104 3.856967 4.315350 3.989153 4.830250 33 H 4.123338 4.468701 3.612754 5.446804 5.718626 34 H 2.909170 4.161244 4.713626 4.189133 5.156046 35 H 4.550911 3.809526 4.075187 5.572601 4.968495 36 H 3.362226 2.986494 5.339825 4.149033 3.837177 37 H 4.552824 4.616812 4.323542 5.521906 5.572778 38 H 3.982394 2.866211 4.858417 5.029625 4.178670 39 H 3.355141 1.084345 6.524323 3.870426 2.149189 40 H 2.154289 3.869942 8.651542 1.083857 3.414797 41 H 3.846535 2.167049 8.857360 3.404489 1.084607 42 H 3.347953 4.591119 7.109881 3.980616 5.090029 43 H 7.567311 8.279003 2.219688 8.921910 9.548425 44 H 5.483618 4.605682 7.994926 5.958339 5.140052 45 H 9.245786 9.484203 2.740928 10.618022 10.833707 46 H 7.274593 6.488007 2.666022 8.525473 7.850860 47 H 11.234325 11.094268 4.655302 12.600678 12.476547 48 H 9.697018 8.688896 4.628180 10.915257 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711883 8.835076 0.000000 24 C 7.860208 2.536350 9.745357 0.000000 25 C 2.089820 7.649740 5.229711 8.000278 0.000000 26 C 8.956396 3.029933 11.059105 1.403614 9.169590 27 C 7.983178 3.768195 9.669891 1.403619 7.768560 28 C 10.003429 4.411563 12.148239 2.425141 10.004797 29 C 9.139038 4.951281 10.892419 2.426003 8.733034 30 C 10.088606 5.212551 12.075855 2.799651 9.808911 31 C 11.323951 6.617404 13.335201 4.228207 10.894773 32 H 4.797840 4.233773 4.857108 5.688928 5.924602 33 H 3.247298 3.775269 6.101368 4.631255 3.889945 34 H 2.645779 4.497510 5.139780 5.981702 4.132600 35 H 6.304795 4.871534 5.719355 4.864116 6.452120 36 H 5.961832 5.803186 4.322948 6.375270 6.415483 37 H 6.876177 4.697765 5.948904 5.370398 7.496876 38 H 3.671117 5.579689 5.075997 5.536525 3.129238 39 H 4.554454 7.206524 3.375028 7.309970 4.103384 40 H 4.637609 8.530739 2.164087 9.965437 5.932718 41 H 5.520010 9.390060 2.146722 9.746108 5.204135 42 H 1.080769 6.922514 4.803392 8.247772 3.149717 43 H 7.584388 1.081201 9.807966 2.945854 8.443409 44 H 3.135163 8.478637 5.778288 8.578877 1.081215 45 H 9.135384 2.738637 11.322594 2.164555 9.573067 46 H 7.325136 4.028997 8.748647 2.148144 7.001307 47 H 10.886297 5.076644 13.148504 3.409853 10.947126 48 H 9.441356 5.892842 11.027369 3.411068 8.806511 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428556 32 H 6.810332 6.134393 8.076453 7.512755 8.386288 33 H 5.731802 4.911103 6.825711 6.150351 7.008222 34 H 7.024740 6.428081 8.244561 7.740948 8.563127 35 H 6.187778 4.660790 7.125644 5.841425 6.979747 36 H 7.661132 6.340325 8.715501 7.574356 8.680338 37 H 6.510393 5.573778 7.606914 6.818042 7.743772 38 H 6.874856 5.163837 7.721993 6.239849 7.448459 39 H 8.704057 6.881572 9.575420 7.946320 9.241483 40 H 11.149973 10.190631 12.375473 11.514701 12.545638 41 H 11.133061 9.363931 12.047891 10.426385 11.729318 42 H 9.279304 8.531126 10.408269 9.744932 10.622517 43 H 2.927580 4.311147 4.259461 5.312242 5.292636 44 H 9.750864 8.196804 10.477783 9.042789 10.155933 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323092 3.301016 0.000000 34 H 9.926074 2.578044 1.778475 0.000000 35 H 8.219003 3.061664 4.289496 4.727679 0.000000 36 H 9.955247 2.501202 4.743094 4.520060 1.775665 37 H 9.049634 2.483880 4.905982 4.855765 1.774301 38 H 8.613645 4.033235 2.566671 3.473944 3.486923 39 H 10.381232 4.310304 4.507691 4.621310 3.490959 40 H 13.895285 4.521079 6.125993 4.662537 6.452671 41 H 12.859432 5.808502 6.569963 6.159500 5.525934 42 H 11.905684 4.726889 3.641065 2.544243 6.711919 43 H 6.626662 5.172336 4.590747 5.262999 5.934253 44 H 11.147470 6.857700 4.779904 5.184215 7.047451 45 H 4.583085 6.842665 5.943473 7.047650 6.647620 46 H 4.597652 5.563016 4.412922 5.915831 3.817453 47 H 2.673696 8.957247 7.720625 9.090500 8.141764 48 H 2.673388 8.041579 6.637010 8.267111 6.066369 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983408 4.821881 0.000000 39 H 3.133833 4.672215 2.394669 0.000000 40 H 4.961193 6.180779 6.006826 4.954205 0.000000 41 H 4.505160 6.274349 4.731615 2.501101 4.303187 42 H 6.195788 7.016079 4.496711 5.224884 4.234234 43 H 6.849199 5.674911 6.556664 8.261226 9.376038 44 H 7.091665 8.242644 3.647986 4.460054 6.724185 45 H 7.970146 6.712362 7.409567 9.223224 11.207138 46 H 5.513647 4.974384 4.242895 5.854036 9.416264 47 H 9.700412 8.515546 8.757528 10.637815 13.290360 48 H 7.821849 7.237608 6.324769 7.910421 11.839949 41 42 43 44 45 41 H 0.000000 42 H 5.989788 0.000000 43 H 10.432953 7.587132 0.000000 44 H 5.409289 4.166865 9.274827 0.000000 45 H 11.589692 9.337799 2.281257 10.236704 0.000000 46 H 8.334646 7.935708 4.777577 7.401036 4.298872 47 H 13.105049 11.246551 4.716191 11.429272 2.459456 48 H 10.351872 10.136337 6.332083 8.995943 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1768166421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1225577293 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 3344 2804. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001219 -0.000001777 -0.000001561 2 9 0.000000808 -0.000001185 0.000000953 3 9 -0.000000701 0.000000873 0.000002693 4 8 -0.000000640 0.000000764 0.000000464 5 7 0.000000377 -0.000000661 0.000002243 6 7 0.000000228 -0.000000147 -0.000001400 7 7 -0.000000118 0.000000150 0.000002589 8 7 0.000000274 -0.000000368 0.000003899 9 7 -0.000000800 0.000001234 -0.000003406 10 6 0.000000074 -0.000000066 0.000000690 11 6 0.000000125 -0.000000040 -0.000000532 12 6 0.000000504 -0.000000669 0.000001149 13 6 -0.000000175 0.000000325 0.000001043 14 6 -0.000000348 0.000000448 -0.000001320 15 6 0.000000420 -0.000000622 -0.000000961 16 6 0.000000220 -0.000000419 0.000001549 17 6 -0.000000857 0.000001111 0.000001472 18 6 0.000000386 -0.000000744 -0.000001870 19 6 0.000000147 -0.000000174 0.000001911 20 6 -0.000001023 0.000001314 0.000002021 21 6 0.000000708 -0.000000859 0.000003186 22 6 0.000001232 -0.000001549 -0.000001866 23 6 -0.000000484 0.000000748 0.000002051 24 6 0.000000313 -0.000000312 -0.000002170 25 6 -0.000000373 0.000000166 0.000003989 26 6 0.000000658 -0.000000766 -0.000002820 27 6 -0.000000392 0.000000639 -0.000001989 28 6 0.000000274 -0.000000414 -0.000003056 29 6 -0.000000624 0.000000955 -0.000002171 30 6 -0.000000292 0.000000512 -0.000002877 31 6 -0.000000669 0.000000896 -0.000003094 32 1 0.000000540 -0.000000736 -0.000000581 33 1 0.000000543 -0.000000778 0.000000896 34 1 0.000000903 -0.000001387 0.000001093 35 1 -0.000000736 0.000001079 -0.000001307 36 1 -0.000000588 0.000000836 -0.000000898 37 1 -0.000000226 0.000000363 -0.000002075 38 1 -0.000000596 0.000000834 0.000001314 39 1 -0.000001128 0.000001616 0.000001358 40 1 0.000000442 -0.000000686 0.000002003 41 1 -0.000001465 0.000001998 0.000002281 42 1 0.000000979 -0.000001504 0.000003134 43 1 0.000001567 -0.000002087 -0.000002225 44 1 -0.000000548 0.000000671 0.000004237 45 1 0.000001042 -0.000001442 -0.000003024 46 1 -0.000000635 0.000000943 -0.000001430 47 1 0.000000580 -0.000000740 -0.000003588 48 1 -0.000001145 0.000001660 -0.000002000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004237 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000037 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= -1.23D-11 DEPred=-1.25D-11 R= 9.82D-01 Trust test= 9.82D-01 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-2.28663647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -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 0.000225 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.320448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632937 2.627156 2 9 0 -3.562640 -1.018298 1.751374 3 9 0 -6.953622 -0.906246 -1.480876 4 8 0 -0.769910 0.275699 -1.203499 5 7 0 -2.138928 1.986191 0.764069 6 7 0 1.556361 -1.068372 0.257616 7 7 0 -1.855373 2.696710 -0.349267 8 7 0 -3.726533 3.486165 0.631548 9 7 0 8.613714 0.927793 -1.745947 10 6 0 -1.497853 -0.216116 -0.101706 11 6 0 -0.873062 -1.582484 0.305142 12 6 0 -1.381960 0.793742 1.068171 13 6 0 -2.971753 -0.418651 -0.466330 14 6 0 -0.802276 -2.536198 -0.888777 15 6 0 0.489346 -1.405883 0.914311 16 6 0 -3.934341 -0.803526 0.467704 17 6 0 -3.417785 -0.208116 -1.772174 18 6 0 2.655954 -0.964157 1.077935 19 6 0 -5.274489 -0.974042 0.158770 20 6 0 -4.752338 -0.368043 -2.134218 21 6 0 -3.261063 2.458896 1.325337 22 6 0 2.411908 -1.233598 2.402321 23 6 0 -5.660344 -0.748614 -1.156063 24 6 0 3.943098 -0.572114 0.491572 25 6 0 -2.836248 3.584666 -0.383322 26 6 0 5.139611 -0.645038 1.221758 27 6 0 3.982973 -0.109285 -0.832946 28 6 0 6.342527 -0.258818 0.652488 29 6 0 5.180504 0.278095 -1.414067 30 6 0 6.367930 0.206286 -0.671323 31 6 0 7.605664 0.603766 -1.263602 32 1 0 -1.531024 -2.008847 1.069242 33 1 0 -0.331468 1.063777 1.198723 34 1 0 -1.765583 0.383495 2.000909 35 1 0 -0.133810 -2.135214 -1.652083 36 1 0 -1.794026 -2.674822 -1.327282 37 1 0 -0.424463 -3.511217 -0.570288 38 1 0 -0.985478 1.225343 -1.277965 39 1 0 -2.686380 0.083311 -2.517775 40 1 0 -5.988713 -1.269643 0.918540 41 1 0 -5.088780 -0.202656 -3.151974 42 1 0 -3.687171 2.036033 2.224048 43 1 0 3.095207 -1.209244 3.239879 44 1 0 -2.900709 4.328099 -1.165742 45 1 0 5.137241 -1.017441 2.241145 46 1 0 3.057526 -0.055963 -1.396251 47 1 0 7.264154 -0.319563 1.222255 48 1 0 5.204166 0.637897 -2.437757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454871 0.000000 3 F 8.771106 4.686017 0.000000 4 O 4.545664 4.266737 6.301763 0.000000 5 N 4.998361 3.468238 6.048739 2.944710 0.000000 6 N 2.562172 5.332728 8.687257 3.058254 4.820997 7 N 5.869815 4.596601 6.344602 2.787336 1.350837 8 N 7.094584 4.644465 5.845487 4.734566 2.188144 9 N 9.345230 12.817258 15.677241 9.421882 11.092326 10 C 3.815792 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395722 3.814246 12 C 3.593754 2.916440 6.358539 2.409037 1.444788 13 C 4.998384 2.372116 4.137913 2.423562 2.826791 14 C 3.952734 4.110234 6.391117 2.829639 4.997052 15 C 1.749183 4.155657 7.834815 2.983046 4.293781 16 C 5.235002 1.353550 3.594936 3.737816 3.330745 17 C 6.233254 3.618393 3.615851 2.751129 3.589288 18 C 2.536736 6.255187 9.944587 4.298690 5.638614 19 C 6.554716 2.338541 2.347876 4.869174 4.354435 20 C 7.394374 4.115342 2.358425 4.140093 4.557674 21 C 5.884008 3.516153 5.730096 4.167398 1.340768 22 C 1.712529 6.013759 10.143940 5.040226 5.810423 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623796 11.078839 5.079812 6.603803 25 C 7.016593 5.125607 6.190774 3.986440 2.087555 26 C 4.702764 8.726338 12.394302 6.453841 7.753062 27 C 4.966843 8.027532 10.984719 4.782825 6.664769 28 C 6.077139 9.994833 13.481764 7.370017 8.774257 29 C 6.285550 9.388461 12.191970 5.954139 7.825340 30 C 6.759511 10.294915 13.392417 7.157988 8.808805 31 C 8.184058 11.681275 14.638994 8.382212 10.048862 32 H 2.797430 2.360922 6.092897 3.311163 4.052531 33 H 3.241605 3.883417 7.410409 2.565925 2.075255 34 H 3.293332 2.292750 6.379812 3.357263 2.058590 35 H 4.400721 4.958618 6.931774 2.533446 5.181145 36 H 4.822400 3.917933 5.456453 3.125653 5.120327 37 H 3.893442 4.631729 7.088367 3.854999 5.911124 38 H 5.145176 4.566462 6.340629 0.976647 2.465611 39 H 6.426976 4.495221 4.501526 2.331779 3.832905 40 H 6.972896 2.577328 2.611570 5.841835 5.044319 41 H 8.347081 5.199730 2.601008 4.762144 5.369178 42 H 5.780788 3.093197 5.749188 4.832936 2.128633 43 H 2.449400 6.824883 11.106588 6.073533 6.613366 44 H 7.958283 6.126310 6.627502 4.578611 3.128740 45 H 4.435312 8.713655 12.651274 6.959325 8.009131 46 H 4.893346 7.393255 10.047548 3.846611 5.986694 47 H 6.780769 10.862212 14.484345 8.413370 9.692491 48 H 7.109452 9.856403 12.292754 6.110987 8.123461 6 7 8 9 10 6 N 0.000000 7 N 5.117038 0.000000 8 N 6.985170 2.255322 0.000000 9 N 7.602970 10.708948 12.824954 0.000000 10 C 3.191188 2.945108 4.383099 10.308048 0.000000 11 C 2.483681 4.438997 5.825808 10.025337 1.556551 12 C 3.571862 2.419616 3.596777 10.385120 1.549792 13 C 4.631420 3.311418 4.125848 11.733430 1.531781 14 C 3.005311 5.365017 6.865240 10.069500 2.546780 15 C 1.297568 4.891381 6.464187 8.861623 2.529189 16 C 5.501099 4.152253 4.297846 12.858903 2.570165 17 C 5.440792 3.592188 4.418248 12.085030 2.544930 18 C 1.375824 5.982553 7.793637 6.859204 4.382378 19 C 6.832216 5.042110 4.744800 14.146628 3.860735 20 C 6.783142 4.579429 4.853520 13.434332 3.840033 21 C 6.065412 2.199277 1.324118 12.360720 3.507285 22 C 2.314956 6.420923 7.943063 7.768020 4.753068 23 C 7.360812 5.196054 4.986836 14.384263 4.326840 24 C 2.448983 6.709284 8.678275 5.391741 5.484766 25 C 6.430908 1.323533 1.353615 11.832892 4.039375 26 C 3.734763 7.909817 9.799168 4.832231 6.781700 27 C 2.828006 6.495678 8.631830 4.832480 5.530423 28 C 4.870183 8.771786 10.742965 3.509818 7.876687 29 C 4.212114 7.515788 9.685637 3.509869 6.824001 30 C 5.063484 8.598177 10.693608 2.592090 7.897686 31 C 6.457880 9.732813 11.845612 1.163535 9.213916 32 H 3.327940 4.925408 5.933548 10.929998 2.141520 33 H 2.999273 2.717541 4.209052 9.418378 2.165571 34 H 4.022723 3.298841 3.917529 11.048302 2.202771 35 H 2.764377 5.292315 7.051420 9.268764 2.819081 36 H 4.039514 5.460187 6.747545 11.021576 2.763149 37 H 3.252165 6.374536 7.830161 10.137831 3.497059 38 H 3.752343 1.945281 4.033725 9.615198 1.929745 39 H 5.199041 3.496120 4.751797 11.357860 2.709178 40 H 7.576640 5.867179 5.274233 15.005302 4.724261 41 H 7.518821 5.168792 5.456936 13.820751 4.711589 42 H 6.403032 3.227062 2.154179 12.973081 3.908250 43 H 3.358837 7.255804 8.682534 7.738172 5.766168 44 H 7.142361 2.102566 2.149672 12.020010 4.873403 45 H 4.093859 8.330774 10.071730 5.636195 7.082058 46 H 2.452293 5.727998 7.917202 5.653431 4.738457 47 H 5.836963 9.733106 11.645930 3.491050 8.862073 48 H 4.845912 7.644448 9.863602 3.491083 7.148674 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905659 3.060898 0.000000 15 C 1.502808 2.892025 3.854867 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827796 4.486792 17 C 3.560863 3.635363 1.395886 3.611266 4.890554 18 C 3.665174 4.403982 5.861180 4.277689 2.217225 19 C 4.445692 4.370795 2.449857 4.851636 5.829161 20 C 4.740688 4.792128 2.440265 4.674934 6.151901 21 C 4.803759 2.523866 3.402066 5.991569 5.401021 22 C 3.912916 4.503720 6.154438 4.781115 2.437232 23 C 5.074300 5.062672 2.795197 5.183408 6.522050 24 C 4.924530 5.527591 6.982570 5.318040 3.578027 25 C 5.570236 3.465695 4.006470 6.469737 6.135878 26 C 6.153960 6.680161 8.288252 6.583073 4.722115 27 C 5.200638 5.763003 6.971250 5.365783 4.115762 28 C 7.344213 7.806943 9.382596 7.655727 5.970263 29 C 6.562248 7.035149 8.236684 6.632483 5.501280 30 C 7.522310 7.964404 9.362812 7.679867 6.298498 31 C 8.895474 9.287122 10.656582 8.982946 7.708695 32 H 1.094783 2.806551 2.638637 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187975 2.617985 34 H 2.745413 1.088793 2.861041 4.219342 3.076893 35 H 2.163962 4.187653 3.522288 1.090995 2.739822 36 H 2.169374 4.235438 2.686743 1.093193 3.442199 37 H 2.165093 4.704680 4.007924 1.093087 2.733407 38 H 3.225331 2.418228 2.703101 3.786056 3.728877 39 H 3.745912 3.881396 2.131157 3.614597 4.907357 40 H 5.161784 5.049963 3.426966 5.636460 6.479493 41 H 5.623864 5.704643 3.426534 5.379739 7.006990 42 H 4.969414 2.862401 3.711527 6.238396 5.568257 43 H 4.949662 5.364074 7.153253 5.830693 3.498206 44 H 6.419489 4.448443 4.798527 7.183223 6.978369 45 H 6.339647 6.867039 8.569991 6.883377 4.849155 46 H 4.546925 5.148243 6.111342 4.615969 3.708980 47 H 8.285551 8.718857 10.374726 8.627700 6.868256 48 H 7.027538 7.462765 8.476348 6.967895 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620437 6.751669 0.000000 19 C 1.385825 2.786133 7.983539 0.000000 20 C 2.762021 1.392007 8.096671 2.428512 0.000000 21 C 3.439802 4.090488 6.840292 4.147267 4.709990 22 C 6.648502 7.243158 1.373373 8.011341 8.523836 23 C 2.370384 2.387635 8.613827 1.388700 1.387839 24 C 7.880873 7.709710 1.467739 9.232345 9.085539 25 C 4.602856 4.080722 7.279516 5.198144 4.728736 26 C 9.106609 9.076539 2.508201 10.473378 10.449399 27 C 8.053417 7.460773 2.478558 9.350502 8.835492 28 C 10.292952 10.057099 3.777476 11.649479 11.440003 29 C 9.369705 8.619468 3.758539 10.646527 9.979853 30 C 10.414120 9.856157 4.267154 11.731502 11.230773 31 C 11.753706 11.065000 5.695683 13.054155 12.426689 32 H 2.755101 3.856961 4.315350 3.989149 4.830244 33 H 4.123337 4.468702 3.612728 5.446803 5.718627 34 H 2.909167 4.161241 4.713601 4.189129 5.156044 35 H 4.550925 3.809543 4.075188 5.572619 4.968515 36 H 3.362242 2.986497 5.339828 4.149052 3.837185 37 H 4.552829 4.616815 4.323555 5.521914 5.572784 38 H 3.982394 2.866211 4.858416 5.029623 4.178669 39 H 3.355141 1.084345 6.524329 3.870426 2.149190 40 H 2.154289 3.869942 8.651532 1.083857 3.414797 41 H 3.846536 2.167049 8.857366 3.404489 1.084607 42 H 3.347975 4.591140 7.109849 3.980641 5.090054 43 H 7.567306 8.279010 2.219687 8.921903 9.548429 44 H 5.483622 4.605689 7.994909 5.958343 5.140060 45 H 9.245780 9.484208 2.740926 10.618017 10.833710 46 H 7.274571 6.487998 2.666023 8.525458 7.850857 47 H 11.234316 11.094271 4.655301 12.600671 12.476551 48 H 9.696995 8.688888 4.628180 10.915241 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853977 0.000000 23 C 4.711901 8.835075 0.000000 24 C 7.860160 2.536349 9.745354 0.000000 25 C 2.089819 7.649746 5.229719 8.000237 0.000000 26 C 8.956364 3.029933 11.059103 1.403614 9.169569 27 C 7.983094 3.768193 9.669886 1.403619 7.768475 28 C 10.003381 4.411562 12.148237 2.425141 10.004758 29 C 9.138943 4.951278 10.892414 2.426002 8.732935 30 C 10.088529 5.212549 12.075851 2.799651 9.808837 31 C 11.323863 6.617402 13.335196 4.228206 10.894686 32 H 4.797848 4.233772 4.857103 5.688929 5.924605 33 H 3.247294 3.775274 6.101368 4.631211 3.889945 34 H 2.645779 4.497505 5.139777 5.981665 4.132599 35 H 6.304806 4.871527 5.719376 4.864125 6.452127 36 H 5.961850 5.803184 4.322963 6.375280 6.415487 37 H 6.876186 4.697760 5.948911 5.370424 7.496880 38 H 3.671120 5.579707 5.075996 5.536513 3.129239 39 H 4.554468 7.206534 3.375028 7.309975 4.103394 40 H 4.637624 8.530729 2.164087 9.965426 5.932723 41 H 5.520029 9.390066 2.146722 9.746114 5.204146 42 H 1.080769 6.922502 4.803418 8.247721 3.149716 43 H 7.584385 1.081201 9.807964 2.945852 8.443419 44 H 3.135163 8.478646 5.778295 8.578838 1.081215 45 H 9.135378 2.738638 11.322593 2.164555 9.573073 46 H 7.325034 4.028995 8.748640 2.148144 7.001198 47 H 10.886260 5.076643 13.148502 3.409853 10.947100 48 H 9.441240 5.892839 11.027362 3.411068 8.806384 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134397 8.076453 7.512759 8.386290 33 H 5.731778 4.911023 6.825675 6.150268 7.008159 34 H 7.024717 6.428021 8.244528 7.740884 8.563075 35 H 6.187774 4.660823 7.125647 5.841459 6.979766 36 H 7.661132 6.340352 8.715506 7.574385 8.680356 37 H 6.510401 5.573833 7.606933 6.818101 7.743813 38 H 6.874856 5.163795 7.721984 6.239803 7.448430 39 H 8.704064 6.881571 9.575426 7.946319 9.241485 40 H 11.149963 10.190616 12.375461 11.514684 12.545623 41 H 11.133068 9.363937 12.047898 10.426392 11.729325 42 H 9.279267 8.531044 10.408217 9.744839 10.622439 43 H 2.927581 4.311141 4.259459 5.312236 5.292631 44 H 9.750845 8.196719 10.477746 9.042688 10.155858 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323023 3.301019 0.000000 34 H 9.926017 2.578046 1.778475 0.000000 35 H 8.219026 3.061664 4.289488 4.727676 0.000000 36 H 9.955268 2.501204 4.743090 4.520063 1.775665 37 H 9.049680 2.483878 4.905978 4.855763 1.774301 38 H 8.613611 4.033235 2.566674 3.473943 3.486924 39 H 10.381233 4.310298 4.507692 4.621308 3.490972 40 H 13.895269 4.521076 6.125992 4.662533 6.452689 41 H 12.859439 5.808495 6.569965 6.159497 5.525955 42 H 11.905596 4.726902 3.641060 2.544243 6.711934 43 H 6.626656 5.172335 4.590757 5.262998 5.934245 44 H 11.147381 6.857702 4.779904 5.184215 7.047458 45 H 4.583086 6.842660 5.943474 7.047645 6.647602 46 H 4.597651 5.563022 4.412821 5.915758 3.817507 47 H 2.673696 8.957246 7.720599 9.090475 8.141761 48 H 2.673387 8.041585 6.636912 8.267035 6.066417 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983399 4.821881 0.000000 39 H 3.133826 4.672216 2.394668 0.000000 40 H 4.961215 6.180788 6.006825 4.954205 0.000000 41 H 4.505165 6.274355 4.731615 2.501102 4.303187 42 H 6.195813 7.016093 4.496716 5.224901 4.234258 43 H 6.849196 5.674904 6.556685 8.261237 9.376027 44 H 7.091667 8.242646 3.647985 4.460062 6.724188 45 H 7.970134 6.712348 7.409581 9.223232 11.207129 46 H 5.513686 4.974459 4.242832 5.854030 9.416248 47 H 9.700412 8.515556 8.757526 10.637822 13.290349 48 H 7.821888 7.237682 6.324706 7.910416 11.839931 41 42 43 44 45 41 H 0.000000 42 H 5.989812 0.000000 43 H 10.432960 7.587120 0.000000 44 H 5.409299 4.166864 9.274841 0.000000 45 H 11.589698 9.337785 2.281263 10.236713 0.000000 46 H 8.334650 7.935613 4.777571 7.400925 4.298872 47 H 13.105057 11.246508 4.716191 11.429249 2.459457 48 H 10.351878 10.136226 6.332076 8.995811 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1773838353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1231249778 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 814. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1386 814. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2393 720. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001293 -0.000001684 -0.000001252 2 9 0.000000871 -0.000001228 0.000001125 3 9 -0.000000648 0.000000893 0.000002678 4 8 -0.000000485 0.000000757 0.000000651 5 7 0.000000239 -0.000000411 0.000002490 6 7 0.000000077 -0.000000196 -0.000001422 7 7 -0.000000183 0.000000253 0.000002708 8 7 0.000000266 -0.000000597 0.000004252 9 7 -0.000000841 0.000001208 -0.000003380 10 6 -0.000000134 0.000000117 0.000000501 11 6 0.000000193 -0.000000388 -0.000000691 12 6 0.000000515 -0.000000787 0.000001244 13 6 -0.000000230 0.000000198 0.000001231 14 6 -0.000000405 0.000000667 -0.000001215 15 6 0.000000487 -0.000000598 -0.000001263 16 6 0.000000244 -0.000000300 0.000001098 17 6 -0.000000766 0.000001117 0.000001523 18 6 0.000000648 -0.000000637 -0.000001838 19 6 0.000000048 -0.000000182 0.000001810 20 6 -0.000000943 0.000001362 0.000001993 21 6 0.000000514 -0.000000991 0.000003135 22 6 0.000001058 -0.000001597 -0.000001933 23 6 -0.000000565 0.000000618 0.000002325 24 6 0.000000200 -0.000000274 -0.000002214 25 6 -0.000000078 0.000000259 0.000003442 26 6 0.000000512 -0.000000761 -0.000002778 27 6 -0.000000376 0.000000512 -0.000001827 28 6 0.000000352 -0.000000338 -0.000003147 29 6 -0.000000686 0.000000981 -0.000002260 30 6 -0.000000324 0.000000482 -0.000002763 31 6 -0.000000482 0.000000912 -0.000003184 32 1 0.000000530 -0.000000733 -0.000000569 33 1 0.000000575 -0.000000833 0.000000871 34 1 0.000000984 -0.000001310 0.000001111 35 1 -0.000000748 0.000001061 -0.000001312 36 1 -0.000000575 0.000000839 -0.000000883 37 1 -0.000000212 0.000000350 -0.000002087 38 1 -0.000000606 0.000000804 0.000001284 39 1 -0.000001210 0.000001610 0.000001323 40 1 0.000000465 -0.000000682 0.000001987 41 1 -0.000001463 0.000002009 0.000002267 42 1 0.000001078 -0.000001522 0.000003034 43 1 0.000001513 -0.000002129 -0.000002210 44 1 -0.000000609 0.000000771 0.000004213 45 1 0.000001093 -0.000001417 -0.000003067 46 1 -0.000000653 0.000000928 -0.000001449 47 1 0.000000596 -0.000000737 -0.000003571 48 1 -0.000001131 0.000001627 -0.000001981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004252 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000041 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= 2.91D-11 DEPred=-1.32D-11 R=-2.20D+00 Trust test=-2.20D+00 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-3.36337102D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190241D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 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-3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00001 -0.00001 0.02243 D103 0.00784 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.090527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761840 -1.632873 2.627166 2 9 0 -3.562651 -1.018328 1.751358 3 9 0 -6.953601 -0.906274 -1.480926 4 8 0 -0.769906 0.275746 -1.203465 5 7 0 -2.138970 1.986193 0.764110 6 7 0 1.556372 -1.068358 0.257616 7 7 0 -1.855408 2.696736 -0.349210 8 7 0 -3.726607 3.486132 0.631578 9 7 0 8.613747 0.927681 -1.745992 10 6 0 -1.497857 -0.216093 -0.101688 11 6 0 -0.873053 -1.582461 0.305145 12 6 0 -1.381987 0.793751 1.068204 13 6 0 -2.971750 -0.418641 -0.466331 14 6 0 -0.802259 -2.536159 -0.888784 15 6 0 0.489354 -1.405852 0.914315 16 6 0 -3.934342 -0.803543 0.467686 17 6 0 -3.417771 -0.208091 -1.772177 18 6 0 2.655964 -0.964132 1.077937 19 6 0 -5.274484 -0.974072 0.158736 20 6 0 -4.752317 -0.368030 -2.134237 21 6 0 -3.261129 2.458862 1.325361 22 6 0 2.411912 -1.233545 2.402327 23 6 0 -5.660328 -0.748630 -1.156097 24 6 0 3.943111 -0.572112 0.491566 25 6 0 -2.836303 3.584669 -0.383272 26 6 0 5.139618 -0.644994 1.221766 27 6 0 3.982998 -0.109352 -0.832975 28 6 0 6.342539 -0.258802 0.652487 29 6 0 5.180534 0.277999 -1.414106 30 6 0 6.367953 0.206232 -0.671348 31 6 0 7.605693 0.603680 -1.263639 32 1 0 -1.531011 -2.008837 1.069241 33 1 0 -0.331500 1.063799 1.198768 34 1 0 -1.765612 0.383487 2.000933 35 1 0 -0.133802 -2.135158 -1.652089 36 1 0 -1.794008 -2.674793 -1.327287 37 1 0 -0.424431 -3.511176 -0.570308 38 1 0 -0.985485 1.225388 -1.277921 39 1 0 -2.686363 0.083357 -2.517767 40 1 0 -5.988712 -1.269695 0.918494 41 1 0 -5.088752 -0.202632 -3.151993 42 1 0 -3.687246 2.035975 2.224056 43 1 0 3.095209 -1.209180 3.239887 44 1 0 -2.900765 4.328114 -1.165680 45 1 0 5.137241 -1.017341 2.241174 46 1 0 3.057556 -0.056061 -1.396292 47 1 0 7.264161 -0.319515 1.222265 48 1 0 5.204204 0.637747 -2.437815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454876 0.000000 3 F 8.771111 4.686017 0.000000 4 O 4.545636 4.266736 6.301765 0.000000 5 N 4.998330 3.468237 6.048738 2.944710 0.000000 6 N 2.562172 5.332745 8.687257 3.058259 4.821034 7 N 5.869779 4.596603 6.344607 2.787339 1.350837 8 N 7.094556 4.644453 5.845459 4.734559 2.188144 9 N 9.345233 12.817295 15.677243 9.421904 11.092428 10 C 3.815775 2.888033 5.669549 1.409160 2.451672 11 C 2.840281 3.105433 6.373409 2.395720 3.814247 12 C 3.593725 2.916440 6.358539 2.409036 1.444788 13 C 4.998377 2.372116 4.137913 2.423563 2.826789 14 C 3.952750 4.110222 6.391100 2.829644 4.997051 15 C 1.749184 4.155666 7.834815 2.983035 4.293788 16 C 5.235004 1.353551 3.594936 3.737816 3.330744 17 C 6.233246 3.618393 3.615851 2.751131 3.589285 18 C 2.536737 6.255206 9.944590 4.298683 5.638643 19 C 6.554721 2.338541 2.347876 4.869175 4.354434 20 C 7.394370 4.115342 2.358425 4.140095 4.557671 21 C 5.883984 3.516140 5.730073 4.167391 1.340768 22 C 1.712529 6.013774 10.143943 5.040204 5.810421 23 C 7.505945 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623821 11.078841 5.079815 6.603856 25 C 7.016560 5.125604 6.190764 3.986438 2.087555 26 C 4.702765 8.726359 12.394303 6.453835 7.753092 27 C 4.966845 8.027567 10.984722 4.782850 6.664869 28 C 6.077140 9.994858 13.481765 7.370018 8.774306 29 C 6.285552 9.388498 12.191972 5.954167 7.825451 30 C 6.759513 10.294948 13.392419 7.158003 8.808890 31 C 8.184061 11.681310 14.638996 8.382232 10.048958 32 H 2.797435 2.360922 6.092904 3.311163 4.052528 33 H 3.241566 3.883419 7.410409 2.565921 2.075255 34 H 3.293310 2.292754 6.379816 3.357263 2.058590 35 H 4.400737 4.958605 6.931746 2.533446 5.181144 36 H 4.822411 3.917910 5.456432 3.125668 5.120325 37 H 3.893469 4.631722 7.088357 3.855000 5.911124 38 H 5.145144 4.566462 6.340631 0.976646 2.465612 39 H 6.426965 4.495221 4.501525 2.331783 3.832902 40 H 6.972905 2.577328 2.611571 5.841836 5.044319 41 H 8.347076 5.199730 2.601007 4.762146 5.369174 42 H 5.780770 3.093175 5.749156 4.832926 2.128632 43 H 2.449399 6.824899 11.106593 6.073508 6.613358 44 H 7.958248 6.126307 6.627494 4.578610 3.128740 45 H 4.435314 8.713670 12.651277 6.959310 8.009131 46 H 4.893348 7.393294 10.047551 3.846653 5.986821 47 H 6.780769 10.862234 14.484346 8.413366 9.692526 48 H 7.109454 9.856444 12.292756 6.111026 8.123597 6 7 8 9 10 6 N 0.000000 7 N 5.117071 0.000000 8 N 6.985206 2.255322 0.000000 9 N 7.602970 10.709050 12.825086 0.000000 10 C 3.191202 2.945111 4.383089 10.308078 0.000000 11 C 2.483680 4.439000 5.825801 10.025335 1.556552 12 C 3.571899 2.419616 3.596776 10.385198 1.549792 13 C 4.631428 3.311421 4.125829 11.733449 1.531780 14 C 3.005297 5.365021 6.865224 10.069466 2.546779 15 C 1.297568 4.891383 6.464192 8.861623 2.529189 16 C 5.501109 4.152257 4.297828 12.858928 2.570165 17 C 5.440792 3.592191 4.418224 12.085035 2.544930 18 C 1.375824 5.982573 7.793670 6.859205 4.382386 19 C 6.832223 5.042115 4.744778 14.146647 3.860734 20 C 6.783140 4.579432 4.853491 13.434332 3.840033 21 C 6.065450 2.199277 1.324117 12.360841 3.507275 22 C 2.314955 6.420910 7.943067 7.768024 4.753061 23 C 7.360814 5.196059 4.986809 14.384269 4.326840 24 C 2.448983 6.709330 8.678337 5.391742 5.484782 25 C 6.430941 1.323533 1.353615 11.833014 4.039371 26 C 3.734766 7.909837 9.799208 4.832231 6.781708 27 C 2.828002 6.495779 8.631942 4.832481 5.530456 28 C 4.870184 8.771826 10.743029 3.509818 7.876700 29 C 4.212111 7.515901 9.685768 3.509870 6.824036 30 C 5.063484 8.598259 10.693714 2.592091 7.897711 31 C 6.457879 9.732908 11.845733 1.163535 9.213944 32 H 3.327938 4.925409 5.933538 10.929994 2.141520 33 H 2.999321 2.717538 4.209055 9.418470 2.165571 34 H 4.022759 3.298842 3.917529 11.048380 2.202772 35 H 2.764367 5.292317 7.051403 9.268733 2.819078 36 H 4.039505 5.460195 6.747524 11.021547 2.763151 37 H 3.252138 6.374540 7.830148 10.137768 3.497059 38 H 3.752358 1.945286 4.033720 9.615246 1.929745 39 H 5.199038 3.496123 4.751774 11.357860 2.709179 40 H 7.576648 5.867184 5.274213 15.005324 4.724260 41 H 7.518816 5.168795 5.456906 13.820742 4.711589 42 H 6.403069 3.227062 2.154179 12.973203 3.908237 43 H 3.358837 7.255784 8.682534 7.738179 5.766160 44 H 7.142391 2.102567 2.149672 12.020136 4.873401 45 H 4.093864 8.330762 10.071736 5.636194 7.082056 46 H 2.452287 5.728132 7.917339 5.653432 4.738501 47 H 5.836965 9.733131 11.645980 3.491050 8.862082 48 H 4.845907 7.644595 9.863765 3.491084 7.148716 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905661 3.060889 0.000000 15 C 1.502808 2.892033 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395393 3.827782 4.486796 17 C 3.560863 3.635363 1.395886 3.611258 4.890551 18 C 3.665174 4.404009 5.861185 4.277682 2.217226 19 C 4.445691 4.370797 2.449857 4.851620 5.829165 20 C 4.740687 4.792127 2.440265 4.674922 6.151899 21 C 4.803752 2.523866 3.402047 5.991554 5.401027 22 C 3.912916 4.503719 6.154436 4.781120 2.437232 23 C 5.074299 5.062673 2.795197 5.183393 6.522050 24 C 4.924530 5.527637 6.982580 5.318024 3.578027 25 C 5.570233 3.465695 4.006462 6.469731 6.135880 26 C 6.153962 6.680188 8.288257 6.583071 4.722117 27 C 5.200634 5.763084 6.971270 5.365742 4.115760 28 C 7.344214 7.806984 9.382605 7.655717 5.970264 29 C 6.562244 7.035236 8.236705 6.632440 5.501278 30 C 7.522309 7.964471 9.362828 7.679839 6.298498 31 C 8.895472 9.287196 10.656600 8.982914 7.708695 32 H 1.094783 2.806548 2.638643 2.154765 2.114112 33 H 2.845089 1.092472 3.455590 4.187981 2.617994 34 H 2.745416 1.088793 2.861044 4.219343 3.076906 35 H 2.163962 4.187656 3.522272 1.090995 2.739825 36 H 2.169373 4.235437 2.686734 1.093193 3.442198 37 H 2.165092 4.704682 4.007920 1.093087 2.733404 38 H 3.225330 2.418228 2.703102 3.786058 3.728870 39 H 3.745914 3.881397 2.131158 3.614595 4.907352 40 H 5.161782 5.049964 3.426966 5.636443 6.479498 41 H 5.623864 5.704642 3.426534 5.379729 7.006986 42 H 4.969404 2.862399 3.711503 6.238376 5.568265 43 H 4.949662 5.364068 7.153250 5.830699 3.498206 44 H 6.419488 4.448443 4.798521 7.183219 6.978370 45 H 6.339653 6.867041 8.569991 6.883393 4.849160 46 H 4.546919 5.148346 6.111368 4.615909 3.708975 47 H 8.285553 8.718886 10.374731 8.627697 6.868258 48 H 7.027531 7.462869 8.476374 6.967838 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620448 6.751667 0.000000 19 C 1.385825 2.786133 7.983548 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439783 4.090466 6.840329 4.147246 4.709966 22 C 6.648510 7.243151 1.373373 8.011349 8.523832 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880888 7.709710 1.467739 9.232357 9.085536 25 C 4.602850 4.080710 7.279541 5.198137 4.728723 26 C 9.106620 9.076535 2.508201 10.473388 10.449395 27 C 8.053440 7.460779 2.478558 9.350519 8.835493 28 C 10.292967 10.057097 3.777477 11.649490 11.440000 29 C 9.369730 8.619474 3.758539 10.646545 9.979853 30 C 10.414141 9.856160 4.267155 11.731518 11.230772 31 C 11.753730 11.065005 5.695684 13.054172 12.426688 32 H 2.755105 3.856969 4.315350 3.989154 4.830252 33 H 4.123338 4.468700 3.612762 5.446804 5.718626 34 H 2.909171 4.161244 4.713634 4.189133 5.156047 35 H 4.550906 3.809522 4.075186 5.572595 4.968490 36 H 3.362221 2.986494 5.339824 4.149027 3.837175 37 H 4.552822 4.616811 4.323538 5.521904 5.572777 38 H 3.982395 2.866211 4.858417 5.029625 4.178670 39 H 3.355141 1.084345 6.524322 3.870426 2.149189 40 H 2.154289 3.869942 8.651545 1.083857 3.414797 41 H 3.846535 2.167049 8.857359 3.404489 1.084607 42 H 3.347947 4.591113 7.109890 3.980610 5.090023 43 H 7.567313 8.279001 2.219688 8.921913 9.548424 44 H 5.483618 4.605680 7.994931 5.958339 5.140050 45 H 9.245788 9.484202 2.740928 10.618024 10.833706 46 H 7.274599 6.488009 2.666022 8.525477 7.850861 47 H 11.234329 11.094267 4.655302 12.600681 12.476546 48 H 9.697024 8.688899 4.628180 10.915262 10.011796 21 22 23 24 25 21 C 0.000000 22 C 6.853986 0.000000 23 C 4.711878 8.835077 0.000000 24 C 7.860223 2.536350 9.745358 0.000000 25 C 2.089820 7.649739 5.229710 8.000289 0.000000 26 C 8.956406 3.029933 11.059106 1.403614 9.169597 27 C 7.983202 3.768195 9.669893 1.403619 7.768583 28 C 10.003444 4.411563 12.148240 2.425142 10.004809 29 C 9.139065 4.951281 10.892421 2.426003 8.733061 30 C 10.088628 5.212552 12.075856 2.799652 9.808933 31 C 11.323976 6.617405 13.335202 4.228207 10.894798 32 H 4.797838 4.233773 4.857110 5.688928 5.924601 33 H 3.247299 3.775269 6.101368 4.631268 3.889945 34 H 2.645780 4.497513 5.139780 5.981713 4.132600 35 H 6.304792 4.871535 5.719349 4.864113 6.452118 36 H 5.961828 5.803187 4.322943 6.375267 6.415482 37 H 6.876175 4.697766 5.948902 5.370391 7.496875 38 H 3.671116 5.579685 5.075997 5.536529 3.129238 39 H 4.554449 7.206522 3.375028 7.309969 4.103381 40 H 4.637606 8.530742 2.164087 9.965441 5.932717 41 H 5.520005 9.390059 2.146722 9.746106 5.204132 42 H 1.080769 6.922519 4.803385 8.247787 3.149717 43 H 7.584390 1.081201 9.807967 2.945855 8.443406 44 H 3.135163 8.478635 5.778287 8.578888 1.081215 45 H 9.135388 2.738637 11.322595 2.164556 9.573067 46 H 7.325163 4.028998 8.748649 2.148144 7.001336 47 H 10.886309 5.076644 13.148504 3.409853 10.947135 48 H 9.441388 5.892843 11.027370 3.411068 8.806545 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717231 2.451728 2.451552 1.428556 32 H 6.810332 6.134392 8.076453 7.512754 8.386288 33 H 5.731810 4.911126 6.825723 6.150375 7.008241 34 H 7.024748 6.428098 8.244572 7.740967 8.563142 35 H 6.187778 4.660781 7.125642 5.841415 6.979741 36 H 7.661131 6.340318 8.715499 7.574349 8.680333 37 H 6.510390 5.573763 7.606908 6.818026 7.743760 38 H 6.874857 5.163848 7.721996 6.239862 7.448467 39 H 8.704056 6.881572 9.575419 7.946321 9.241483 40 H 11.149976 10.190635 12.375477 11.514705 12.545643 41 H 11.133059 9.363930 12.047889 10.426384 11.729316 42 H 9.279316 8.531149 10.408285 9.744958 10.622540 43 H 2.927580 4.311148 4.259461 5.312243 5.292637 44 H 9.750870 8.196828 10.477795 9.042816 10.155954 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323112 3.301015 0.000000 34 H 9.926091 2.578043 1.778474 0.000000 35 H 8.218997 3.061664 4.289499 4.727679 0.000000 36 H 9.955241 2.501202 4.743095 4.520059 1.775665 37 H 9.049621 2.483881 4.905983 4.855765 1.774300 38 H 8.613655 4.033235 2.566670 3.473944 3.486924 39 H 10.381232 4.310307 4.507691 4.621310 3.490956 40 H 13.895290 4.521079 6.125993 4.662538 6.452666 41 H 12.859430 5.808504 6.569962 6.159500 5.525929 42 H 11.905710 4.726886 3.641066 2.544243 6.711915 43 H 6.626663 5.172336 4.590745 5.263001 5.934255 44 H 11.147495 6.857700 4.779904 5.184216 7.047450 45 H 4.583085 6.842666 5.943474 7.047654 6.647624 46 H 4.597652 5.563015 4.412950 5.915851 3.817439 47 H 2.673696 8.957247 7.720633 9.090508 8.141765 48 H 2.673388 8.041577 6.637038 8.267132 6.066356 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983411 4.821882 0.000000 39 H 3.133836 4.672216 2.394669 0.000000 40 H 4.961187 6.180777 6.006827 4.954205 0.000000 41 H 4.505160 6.274349 4.731615 2.501101 4.303187 42 H 6.195782 7.016076 4.496710 5.224879 4.234229 43 H 6.849200 5.674913 6.556659 8.261223 9.376041 44 H 7.091666 8.242643 3.647986 4.460052 6.724185 45 H 7.970149 6.712365 7.409564 9.223222 11.207141 46 H 5.513637 4.974364 4.242912 5.854037 9.416269 47 H 9.700411 8.515542 8.757529 10.637813 13.290364 48 H 7.821839 7.237587 6.324786 7.910422 11.839954 41 42 43 44 45 41 H 0.000000 42 H 5.989781 0.000000 43 H 10.432951 7.587136 0.000000 44 H 5.409286 4.166865 9.274823 0.000000 45 H 11.589690 9.337804 2.281255 10.236702 0.000000 46 H 8.334645 7.935734 4.777578 7.401065 4.298872 47 H 13.105046 11.246565 4.716191 11.429280 2.459456 48 H 10.351870 10.136368 6.332085 8.995979 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628040 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1765913205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1223323963 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 845. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2520 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001205 -0.000001795 -0.000001615 2 9 0.000000801 -0.000001173 0.000000908 3 9 -0.000000707 0.000000869 0.000002698 4 8 -0.000000668 0.000000781 0.000000441 5 7 0.000000431 -0.000000728 0.000002192 6 7 0.000000254 -0.000000125 -0.000001396 7 7 -0.000000137 0.000000116 0.000002610 8 7 0.000000278 -0.000000311 0.000003828 9 7 -0.000000790 0.000001243 -0.000003409 10 6 0.000000112 -0.000000097 0.000000719 11 6 0.000000119 0.000000018 -0.000000486 12 6 0.000000482 -0.000000642 0.000001127 13 6 -0.000000179 0.000000344 0.000001019 14 6 -0.000000338 0.000000411 -0.000001341 15 6 0.000000406 -0.000000630 -0.000000910 16 6 0.000000216 -0.000000447 0.000001629 17 6 -0.000000880 0.000001109 0.000001468 18 6 0.000000332 -0.000000776 -0.000001876 19 6 0.000000171 -0.000000168 0.000001924 20 6 -0.000001037 0.000001302 0.000002034 21 6 0.000000758 -0.000000839 0.000003188 22 6 0.000001266 -0.000001529 -0.000001858 23 6 -0.000000470 0.000000775 0.000002001 24 6 0.000000324 -0.000000320 -0.000002168 25 6 -0.000000431 0.000000158 0.000004067 26 6 0.000000694 -0.000000763 -0.000002829 27 6 -0.000000389 0.000000662 -0.000002017 28 6 0.000000270 -0.000000426 -0.000003050 29 6 -0.000000613 0.000000953 -0.000002155 30 6 -0.000000297 0.000000512 -0.000002886 31 6 -0.000000706 0.000000888 -0.000003079 32 1 0.000000539 -0.000000738 -0.000000586 33 1 0.000000540 -0.000000768 0.000000899 34 1 0.000000890 -0.000001403 0.000001093 35 1 -0.000000732 0.000001081 -0.000001309 36 1 -0.000000592 0.000000837 -0.000000901 37 1 -0.000000228 0.000000363 -0.000002071 38 1 -0.000000586 0.000000836 0.000001309 39 1 -0.000001112 0.000001615 0.000001363 40 1 0.000000437 -0.000000685 0.000002003 41 1 -0.000001465 0.000001995 0.000002285 42 1 0.000000966 -0.000001501 0.000003149 43 1 0.000001575 -0.000002081 -0.000002225 44 1 -0.000000539 0.000000656 0.000004244 45 1 0.000001034 -0.000001449 -0.000003014 46 1 -0.000000632 0.000000944 -0.000001425 47 1 0.000000572 -0.000000738 -0.000003597 48 1 -0.000001145 0.000001663 -0.000001998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004244 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000052 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -2.00D-11 DEPred=-2.09D-11 R= 9.57D-01 Trust test= 9.57D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-4.74028730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 -0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00001 -0.00001 3.12621 D5 -2.85312 0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 -0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 0.00000 0.00000 0.00001 0.00001 3.00617 D9 0.01313 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01164 0.00000 0.00000 0.00001 0.00001 -1.01163 D11 1.06832 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.815604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632947 2.627154 2 9 0 -3.562638 -1.018294 1.751377 3 9 0 -6.953625 -0.906242 -1.480868 4 8 0 -0.769911 0.275691 -1.203505 5 7 0 -2.138921 1.986190 0.764063 6 7 0 1.556359 -1.068374 0.257616 7 7 0 -1.855368 2.696706 -0.349276 8 7 0 -3.726521 3.486171 0.631544 9 7 0 8.613709 0.927810 -1.745940 10 6 0 -1.497853 -0.216120 -0.101708 11 6 0 -0.873064 -1.582488 0.305141 12 6 0 -1.381955 0.793741 1.068166 13 6 0 -2.971754 -0.418653 -0.466330 14 6 0 -0.802278 -2.536204 -0.888775 15 6 0 0.489345 -1.405887 0.914310 16 6 0 -3.934341 -0.803524 0.467706 17 6 0 -3.417788 -0.208120 -1.772174 18 6 0 2.655953 -0.964161 1.077935 19 6 0 -5.274489 -0.974037 0.158775 20 6 0 -4.752341 -0.368044 -2.134215 21 6 0 -3.261053 2.458902 1.325334 22 6 0 2.411907 -1.233607 2.402320 23 6 0 -5.660346 -0.748612 -1.156058 24 6 0 3.943095 -0.572115 0.491573 25 6 0 -2.836239 3.584666 -0.383330 26 6 0 5.139609 -0.645044 1.221756 27 6 0 3.982969 -0.109275 -0.832941 28 6 0 6.342525 -0.258819 0.652488 29 6 0 5.180500 0.278109 -1.414061 30 6 0 6.367926 0.206295 -0.671319 31 6 0 7.605660 0.603779 -1.263597 32 1 0 -1.531026 -2.008849 1.069243 33 1 0 -0.331463 1.063774 1.198716 34 1 0 -1.765579 0.383496 2.000905 35 1 0 -0.133811 -2.135222 -1.652082 36 1 0 -1.794028 -2.674827 -1.327282 37 1 0 -0.424468 -3.511223 -0.570285 38 1 0 -0.985477 1.225336 -1.277971 39 1 0 -2.686383 0.083304 -2.517777 40 1 0 -5.988713 -1.269635 0.918546 41 1 0 -5.088785 -0.202659 -3.151970 42 1 0 -3.687159 2.036043 2.224047 43 1 0 3.095207 -1.209254 3.239878 44 1 0 -2.900700 4.328096 -1.165751 45 1 0 5.137240 -1.017455 2.241140 46 1 0 3.057521 -0.055948 -1.396245 47 1 0 7.264153 -0.319570 1.222253 48 1 0 5.204160 0.637919 -2.437748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454870 0.000000 3 F 8.771105 4.686017 0.000000 4 O 4.545668 4.266737 6.301763 0.000000 5 N 4.998366 3.468239 6.048739 2.944710 0.000000 6 N 2.562171 5.332726 8.687258 3.058254 4.820991 7 N 5.869821 4.596601 6.344601 2.787335 1.350837 8 N 7.094588 4.644468 5.845491 4.734567 2.188144 9 N 9.345230 12.817252 15.677241 9.421879 11.092310 10 C 3.815795 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395722 3.814246 12 C 3.593759 2.916440 6.358539 2.409037 1.444788 13 C 4.998385 2.372116 4.137913 2.423562 2.826791 14 C 3.952732 4.110236 6.391120 2.829639 4.997053 15 C 1.749183 4.155655 7.834815 2.983047 4.293780 16 C 5.235002 1.353550 3.594936 3.737816 3.330745 17 C 6.233256 3.618393 3.615851 2.751129 3.589288 18 C 2.536736 6.255184 9.944587 4.298691 5.638609 19 C 6.554715 2.338541 2.347876 4.869174 4.354435 20 C 7.394374 4.115342 2.358425 4.140093 4.557675 21 C 5.884012 3.516156 5.730100 4.167399 1.340768 22 C 1.712529 6.013757 10.143939 5.040230 5.810423 23 C 7.505942 3.595314 1.342728 4.996779 4.854527 24 C 3.975737 7.623792 11.078839 5.079812 6.603795 25 C 7.016598 5.125608 6.190776 3.986441 2.087555 26 C 4.702764 8.726335 12.394302 6.453842 7.753057 27 C 4.966843 8.027527 10.984719 4.782821 6.664753 28 C 6.077138 9.994829 13.481764 7.370017 8.774249 29 C 6.285550 9.388456 12.191970 5.954135 7.825323 30 C 6.759510 10.294910 13.392417 7.157985 8.808791 31 C 8.184058 11.681269 14.638994 8.382209 10.048847 32 H 2.797429 2.360922 6.092896 3.311163 4.052531 33 H 3.241611 3.883417 7.410409 2.565926 2.075255 34 H 3.293336 2.292749 6.379811 3.357263 2.058590 35 H 4.400719 4.958620 6.931779 2.533446 5.181145 36 H 4.822398 3.917936 5.456457 3.125651 5.120327 37 H 3.893437 4.631729 7.088369 3.854999 5.911124 38 H 5.145181 4.566462 6.340629 0.976647 2.465611 39 H 6.426978 4.495221 4.501526 2.331778 3.832905 40 H 6.972895 2.577328 2.611570 5.841835 5.044320 41 H 8.347082 5.199730 2.601008 4.762144 5.369178 42 H 5.780791 3.093201 5.749194 4.832937 2.128633 43 H 2.449401 6.824881 11.106587 6.073536 6.613367 44 H 7.958288 6.126311 6.627503 4.578610 3.128740 45 H 4.435312 8.713653 12.651274 6.959328 8.009131 46 H 4.893346 7.393249 10.047547 3.846605 5.986675 47 H 6.780768 10.862209 14.484345 8.413371 9.692485 48 H 7.109452 9.856396 12.292753 6.110981 8.123440 6 7 8 9 10 6 N 0.000000 7 N 5.117033 0.000000 8 N 6.985164 2.255322 0.000000 9 N 7.602971 10.708932 12.824933 0.000000 10 C 3.191185 2.945108 4.383101 10.308043 0.000000 11 C 2.483681 4.438996 5.825810 10.025337 1.556551 12 C 3.571856 2.419616 3.596777 10.385108 1.549792 13 C 4.631419 3.311417 4.125851 11.733427 1.531781 14 C 3.005313 5.365017 6.865243 10.069505 2.546780 15 C 1.297569 4.891380 6.464187 8.861623 2.529189 16 C 5.501098 4.152253 4.297850 12.858900 2.570166 17 C 5.440792 3.592187 4.418252 12.085029 2.544930 18 C 1.375824 5.982549 7.793631 6.859204 4.382377 19 C 6.832215 5.042109 4.744805 14.146625 3.860735 20 C 6.783142 4.579428 4.853525 13.434332 3.840034 21 C 6.065406 2.199277 1.324118 12.360700 3.507287 22 C 2.314956 6.420925 7.943063 7.768019 4.753069 23 C 7.360812 5.196054 4.986841 14.384262 4.326840 24 C 2.448983 6.709276 8.678265 5.391740 5.484764 25 C 6.430903 1.323533 1.353614 11.832873 4.039376 26 C 3.734763 7.909813 9.799161 4.832231 6.781699 27 C 2.828006 6.495663 8.631812 4.832480 5.530418 28 C 4.870183 8.771779 10.742954 3.509818 7.876685 29 C 4.212115 7.515770 9.685617 3.509869 6.823996 30 C 5.063485 8.598164 10.693591 2.592090 7.897682 31 C 6.457880 9.732798 11.845592 1.163535 9.213911 32 H 3.327940 4.925408 5.933550 10.929998 2.141519 33 H 2.999266 2.717542 4.209051 9.418364 2.165571 34 H 4.022717 3.298841 3.917529 11.048291 2.202770 35 H 2.764378 5.292315 7.051423 9.268769 2.819082 36 H 4.039516 5.460185 6.747549 11.021581 2.763149 37 H 3.252170 6.374535 7.830163 10.137841 3.497059 38 H 3.752341 1.945280 4.033726 9.615190 1.929745 39 H 5.199041 3.496119 4.751800 11.357860 2.709178 40 H 7.576639 5.867179 5.274237 15.005298 4.724261 41 H 7.518822 5.168791 5.456941 13.820753 4.711589 42 H 6.403026 3.227062 2.154179 12.973061 3.908252 43 H 3.358837 7.255807 8.682533 7.738171 5.766170 44 H 7.142355 2.102566 2.149672 12.019990 4.873404 45 H 4.093858 8.330775 10.071728 5.636195 7.082058 46 H 2.452294 5.727977 7.917181 5.653431 4.738451 47 H 5.836963 9.733102 11.645922 3.491050 8.862072 48 H 4.845913 7.644426 9.863577 3.491082 7.148667 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905659 3.060899 0.000000 15 C 1.502808 2.892023 3.854867 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827798 4.486791 17 C 3.560863 3.635363 1.395886 3.611268 4.890555 18 C 3.665174 4.403977 5.861179 4.277690 2.217225 19 C 4.445693 4.370795 2.449857 4.851639 5.829160 20 C 4.740688 4.792128 2.440265 4.674936 6.151902 21 C 4.803760 2.523867 3.402069 5.991571 5.401020 22 C 3.912916 4.503720 6.154438 4.781115 2.437232 23 C 5.074300 5.062672 2.795197 5.183411 6.522050 24 C 4.924530 5.527584 6.982569 5.318043 3.578027 25 C 5.570236 3.465695 4.006471 6.469738 6.135878 26 C 6.153960 6.680157 8.288251 6.583074 4.722115 27 C 5.200639 5.762990 6.971247 5.365789 4.115763 28 C 7.344213 7.806937 9.382595 7.655729 5.970262 29 C 6.562249 7.035136 8.236681 6.632489 5.501281 30 C 7.522311 7.964394 9.362810 7.679871 6.298498 31 C 8.895474 9.287111 10.656579 8.982951 7.708695 32 H 1.094783 2.806552 2.638637 2.154765 2.114111 33 H 2.845085 1.092472 3.455590 4.187974 2.617984 34 H 2.745413 1.088793 2.861040 4.219342 3.076891 35 H 2.163962 4.187653 3.522291 1.090995 2.739821 36 H 2.169374 4.235438 2.686745 1.093193 3.442199 37 H 2.165093 4.704680 4.007925 1.093087 2.733407 38 H 3.225331 2.418228 2.703101 3.786055 3.728878 39 H 3.745912 3.881396 2.131157 3.614598 4.907358 40 H 5.161784 5.049963 3.426966 5.636463 6.479492 41 H 5.623865 5.704643 3.426534 5.379741 7.006991 42 H 4.969416 2.862401 3.711531 6.238400 5.568256 43 H 4.949662 5.364075 7.153254 5.830692 3.498206 44 H 6.419489 4.448442 4.798528 7.183224 6.978368 45 H 6.339646 6.867038 8.569991 6.883375 4.849154 46 H 4.546926 5.148227 6.111338 4.615977 3.708980 47 H 8.285551 8.718852 10.374725 8.627701 6.868256 48 H 7.027539 7.462749 8.476344 6.967903 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620435 6.751670 0.000000 19 C 1.385825 2.786133 7.983537 0.000000 20 C 2.762022 1.392007 8.096671 2.428512 0.000000 21 C 3.439806 4.090491 6.840286 4.147271 4.709994 22 C 6.648501 7.243160 1.373373 8.011340 8.523837 23 C 2.370384 2.387634 8.613827 1.388700 1.387839 24 C 7.880871 7.709710 1.467739 9.232343 9.085539 25 C 4.602858 4.080724 7.279512 5.198145 4.728738 26 C 9.106607 9.076539 2.508201 10.473377 10.449400 27 C 8.053413 7.460772 2.478558 9.350500 8.835492 28 C 10.292950 10.057100 3.777476 11.649477 11.440004 29 C 9.369701 8.619467 3.758539 10.646524 9.979853 30 C 10.414117 9.856156 4.267154 11.731500 11.230774 31 C 11.753703 11.065000 5.695683 13.054152 12.426689 32 H 2.755100 3.856960 4.315350 3.989148 4.830243 33 H 4.123337 4.468702 3.612722 5.446803 5.718627 34 H 2.909166 4.161241 4.713597 4.189128 5.156043 35 H 4.550928 3.809547 4.075188 5.572623 4.968520 36 H 3.362246 2.986498 5.339829 4.149056 3.837187 37 H 4.552830 4.616816 4.323557 5.521915 5.572785 38 H 3.982394 2.866211 4.858416 5.029623 4.178669 39 H 3.355141 1.084345 6.524330 3.870426 2.149190 40 H 2.154289 3.869942 8.651530 1.083857 3.414797 41 H 3.846536 2.167049 8.857367 3.404489 1.084607 42 H 3.347980 4.591144 7.109843 3.980647 5.090059 43 H 7.567304 8.279011 2.219687 8.921902 9.548430 44 H 5.483623 4.605690 7.994905 5.958344 5.140062 45 H 9.245779 9.484209 2.740926 10.618015 10.833711 46 H 7.274567 6.487997 2.666023 8.525455 7.850857 47 H 11.234314 11.094271 4.655301 12.600669 12.476552 48 H 9.696990 8.688887 4.628180 10.915238 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853976 0.000000 23 C 4.711906 8.835075 0.000000 24 C 7.860150 2.536349 9.745354 0.000000 25 C 2.089819 7.649747 5.229721 8.000228 0.000000 26 C 8.956357 3.029933 11.059103 1.403614 9.169564 27 C 7.983077 3.768192 9.669885 1.403619 7.768458 28 C 10.003371 4.411562 12.148236 2.425141 10.004749 29 C 9.138924 4.951278 10.892413 2.426002 8.732916 30 C 10.088513 5.212548 12.075850 2.799651 9.808822 31 C 11.323845 6.617401 13.335195 4.228206 10.894668 32 H 4.797850 4.233772 4.857102 5.688929 5.924606 33 H 3.247293 3.775274 6.101368 4.631202 3.889945 34 H 2.645779 4.497504 5.139776 5.981658 4.132599 35 H 6.304809 4.871526 5.719381 4.864127 6.452129 36 H 5.961853 5.803183 4.322966 6.375281 6.415489 37 H 6.876188 4.697759 5.948913 5.370429 7.496881 38 H 3.671120 5.579710 5.075995 5.536510 3.129239 39 H 4.554471 7.206537 3.375028 7.309975 4.103395 40 H 4.637628 8.530727 2.164087 9.965424 5.932724 41 H 5.520033 9.390068 2.146722 9.746115 5.204148 42 H 1.080769 6.922499 4.803423 8.247711 3.149716 43 H 7.584384 1.081201 9.807963 2.945852 8.443420 44 H 3.135163 8.478647 5.778296 8.578830 1.081215 45 H 9.135375 2.738639 11.322593 2.164555 9.573073 46 H 7.325014 4.028994 8.748639 2.148144 7.001177 47 H 10.886251 5.076643 13.148502 3.409853 10.947094 48 H 9.441217 5.892838 11.027361 3.411068 8.806359 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430889 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134397 8.076453 7.512759 8.386291 33 H 5.731773 4.911008 6.825667 6.150252 7.008146 34 H 7.024713 6.428009 8.244522 7.740872 8.563065 35 H 6.187774 4.660830 7.125648 5.841466 6.979770 36 H 7.661132 6.340357 8.715508 7.574391 8.680360 37 H 6.510403 5.573844 7.606937 6.818113 7.743822 38 H 6.874856 5.163787 7.721982 6.239794 7.448424 39 H 8.704066 6.881570 9.575427 7.946319 9.241485 40 H 11.149960 10.190613 12.375458 11.514681 12.545620 41 H 11.133069 9.363938 12.047900 10.426393 11.729327 42 H 9.279259 8.531027 10.408206 9.744820 10.622423 43 H 2.927581 4.311141 4.259458 5.312235 5.292630 44 H 9.750840 8.196702 10.477738 9.042668 10.155843 45 H 1.085283 3.406921 2.133554 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323010 3.301019 0.000000 34 H 9.926006 2.578046 1.778475 0.000000 35 H 8.219030 3.061664 4.289486 4.727676 0.000000 36 H 9.955272 2.501205 4.743089 4.520063 1.775665 37 H 9.049689 2.483878 4.905977 4.855762 1.774301 38 H 8.613604 4.033235 2.566674 3.473943 3.486925 39 H 10.381233 4.310297 4.507692 4.621307 3.490976 40 H 13.895266 4.521075 6.125992 4.662532 6.452693 41 H 12.859441 5.808494 6.569965 6.159497 5.525960 42 H 11.905578 4.726905 3.641059 2.544244 6.711938 43 H 6.626655 5.172335 4.590758 5.262997 5.934243 44 H 11.147363 6.857702 4.779904 5.184215 7.047459 45 H 4.583086 6.842659 5.943473 7.047644 6.647598 46 H 4.597651 5.563023 4.412801 5.915744 3.817517 47 H 2.673696 8.957246 7.720594 9.090470 8.141761 48 H 2.673387 8.041586 6.636893 8.267020 6.066426 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983397 4.821881 0.000000 39 H 3.133825 4.672217 2.394668 0.000000 40 H 4.961219 6.180789 6.006825 4.954205 0.000000 41 H 4.505166 6.274356 4.731614 2.501102 4.303187 42 H 6.195819 7.016096 4.496717 5.224905 4.234264 43 H 6.849195 5.674902 6.556689 8.261239 9.376024 44 H 7.091667 8.242647 3.647985 4.460063 6.724189 45 H 7.970132 6.712346 7.409583 9.223234 11.207127 46 H 5.513693 4.974474 4.242819 5.854030 9.416244 47 H 9.700412 8.515558 8.757525 10.637824 13.290347 48 H 7.821896 7.237697 6.324693 7.910415 11.839928 41 42 43 44 45 41 H 0.000000 42 H 5.989817 0.000000 43 H 10.432961 7.587117 0.000000 44 H 5.409300 4.166864 9.274843 0.000000 45 H 11.589699 9.337782 2.281264 10.236714 0.000000 46 H 8.334650 7.935594 4.777570 7.400903 4.298872 47 H 13.105059 11.246498 4.716191 11.429242 2.459457 48 H 10.351879 10.136204 6.332075 8.995784 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865691 0.0628046 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1774984492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1232396043 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2817 2525. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001308 -0.000001661 -0.000001173 2 9 0.000000881 -0.000001241 0.000001164 3 9 -0.000000635 0.000000899 0.000002674 4 8 -0.000000448 0.000000743 0.000000697 5 7 0.000000227 -0.000000330 0.000002520 6 7 0.000000035 -0.000000219 -0.000001416 7 7 -0.000000216 0.000000293 0.000002722 8 7 0.000000260 -0.000000645 0.000004329 9 7 -0.000000860 0.000001200 -0.000003370 10 6 -0.000000180 0.000000175 0.000000448 11 6 0.000000222 -0.000000487 -0.000000735 12 6 0.000000526 -0.000000821 0.000001270 13 6 -0.000000228 0.000000168 0.000001269 14 6 -0.000000421 0.000000723 -0.000001182 15 6 0.000000503 -0.000000587 -0.000001345 16 6 0.000000255 -0.000000269 0.000001017 17 6 -0.000000746 0.000001120 0.000001519 18 6 0.000000726 -0.000000598 -0.000001831 19 6 0.000000013 -0.000000186 0.000001785 20 6 -0.000000924 0.000001376 0.000001984 21 6 0.000000438 -0.000001026 0.000003144 22 6 0.000001019 -0.000001612 -0.000001958 23 6 -0.000000585 0.000000583 0.000002385 24 6 0.000000174 -0.000000263 -0.000002219 25 6 0.000000027 0.000000264 0.000003318 26 6 0.000000456 -0.000000763 -0.000002772 27 6 -0.000000378 0.000000474 -0.000001774 28 6 0.000000364 -0.000000331 -0.000003138 29 6 -0.000000729 0.000000990 -0.000002296 30 6 -0.000000339 0.000000472 -0.000002733 31 6 -0.000000391 0.000000930 -0.000003226 32 1 0.000000529 -0.000000731 -0.000000567 33 1 0.000000580 -0.000000847 0.000000865 34 1 0.000001000 -0.000001291 0.000001118 35 1 -0.000000751 0.000001059 -0.000001314 36 1 -0.000000571 0.000000840 -0.000000879 37 1 -0.000000210 0.000000348 -0.000002091 38 1 -0.000000616 0.000000792 0.000001286 39 1 -0.000001230 0.000001608 0.000001316 40 1 0.000000471 -0.000000682 0.000001986 41 1 -0.000001462 0.000002011 0.000002265 42 1 0.000001096 -0.000001530 0.000003022 43 1 0.000001500 -0.000002142 -0.000002207 44 1 -0.000000627 0.000000794 0.000004210 45 1 0.000001109 -0.000001411 -0.000003082 46 1 -0.000000653 0.000000926 -0.000001456 47 1 0.000000609 -0.000000737 -0.000003565 48 1 -0.000001125 0.000001623 -0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004329 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000059 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 9.55D-12 DEPred=-2.82D-11 R=-3.39D-01 Trust test=-3.39D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-6.64781046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45499 0.54501 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 -0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 0.00000 2.06884 R22 2.06447 0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 -0.00000 0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 0.00000 2.62264 R37 2.04961 0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 -0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 -0.00000 0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 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 0.000178 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.838140D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632906 2.627161 2 9 0 -3.562645 -1.018313 1.751366 3 9 0 -6.953612 -0.906260 -1.480900 4 8 0 -0.769908 0.275721 -1.203483 5 7 0 -2.138948 1.986192 0.764089 6 7 0 1.556366 -1.068365 0.257616 7 7 0 -1.855390 2.696723 -0.349240 8 7 0 -3.726568 3.486149 0.631563 9 7 0 8.613729 0.927739 -1.745968 10 6 0 -1.497855 -0.216105 -0.101697 11 6 0 -0.873058 -1.582473 0.305143 12 6 0 -1.381973 0.793746 1.068187 13 6 0 -2.971752 -0.418646 -0.466331 14 6 0 -0.802268 -2.536179 -0.888780 15 6 0 0.489350 -1.405868 0.914313 16 6 0 -3.934342 -0.803535 0.467695 17 6 0 -3.417778 -0.208104 -1.772175 18 6 0 2.655959 -0.964145 1.077936 19 6 0 -5.274487 -0.974056 0.158754 20 6 0 -4.752328 -0.368036 -2.134227 21 6 0 -3.261094 2.458880 1.325349 22 6 0 2.411910 -1.233573 2.402324 23 6 0 -5.660336 -0.748622 -1.156079 24 6 0 3.943104 -0.572113 0.491569 25 6 0 -2.836274 3.584668 -0.383299 26 6 0 5.139614 -0.645017 1.221762 27 6 0 3.982985 -0.109317 -0.832960 28 6 0 6.342532 -0.258810 0.652487 29 6 0 5.180518 0.278049 -1.414085 30 6 0 6.367941 0.206260 -0.671335 31 6 0 7.605678 0.603725 -1.263620 32 1 0 -1.531018 -2.008843 1.069242 33 1 0 -0.331484 1.063788 1.198745 34 1 0 -1.765597 0.383491 2.000920 35 1 0 -0.133806 -2.135187 -1.652086 36 1 0 -1.794017 -2.674808 -1.327284 37 1 0 -0.424448 -3.511198 -0.570297 38 1 0 -0.985481 1.225364 -1.277944 39 1 0 -2.686372 0.083333 -2.517771 40 1 0 -5.988713 -1.269668 0.918518 41 1 0 -5.088767 -0.202644 -3.151983 42 1 0 -3.687207 2.036006 2.224052 43 1 0 3.095208 -1.209213 3.239883 44 1 0 -2.900735 4.328106 -1.165712 45 1 0 5.137241 -1.017393 2.241158 46 1 0 3.057540 -0.056010 -1.396271 47 1 0 7.264157 -0.319540 1.222260 48 1 0 5.204184 0.637825 -2.437785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545650 4.266736 6.301764 0.000000 5 N 4.998347 3.468238 6.048738 2.944710 0.000000 6 N 2.562172 5.332736 8.687257 3.058256 4.821015 7 N 5.869798 4.596602 6.344604 2.787337 1.350837 8 N 7.094571 4.644460 5.845474 4.734562 2.188144 9 N 9.345232 12.817276 15.677242 9.421893 11.092375 10 C 3.815784 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373409 2.395721 3.814247 12 C 3.593740 2.916440 6.358539 2.409036 1.444788 13 C 4.998381 2.372116 4.137913 2.423563 2.826790 14 C 3.952742 4.110228 6.391109 2.829641 4.997052 15 C 1.749184 4.155661 7.834815 2.983041 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233251 3.618393 3.615851 2.751130 3.589286 18 C 2.536736 6.255196 9.944589 4.298687 5.638628 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557673 21 C 5.883997 3.516148 5.730085 4.167395 1.340768 22 C 1.712529 6.013767 10.143942 5.040216 5.810422 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623808 11.078840 5.079814 6.603828 25 C 7.016577 5.125606 6.190770 3.986439 2.087555 26 C 4.702765 8.726348 12.394303 6.453838 7.753076 27 C 4.966844 8.027549 10.984720 4.782837 6.664817 28 C 6.077139 9.994845 13.481765 7.370018 8.774280 29 C 6.285551 9.388479 12.191971 5.954152 7.825393 30 C 6.759512 10.294931 13.392418 7.157995 8.808846 31 C 8.184059 11.681292 14.638995 8.382222 10.048908 32 H 2.797432 2.360922 6.092900 3.311163 4.052530 33 H 3.241587 3.883418 7.410409 2.565923 2.075255 34 H 3.293322 2.292752 6.379813 3.357263 2.058590 35 H 4.400729 4.958612 6.931761 2.533446 5.181144 36 H 4.822405 3.917922 5.456443 3.125660 5.120326 37 H 3.893455 4.631725 7.088362 3.855000 5.911124 38 H 5.145161 4.566462 6.340630 0.976646 2.465612 39 H 6.426971 4.495221 4.501525 2.331781 3.832903 40 H 6.972901 2.577328 2.611570 5.841835 5.044320 41 H 8.347079 5.199730 2.601008 4.762145 5.369176 42 H 5.780780 3.093187 5.749173 4.832931 2.128633 43 H 2.449400 6.824891 11.106590 6.073521 6.613362 44 H 7.958266 6.126309 6.627498 4.578610 3.128740 45 H 4.435313 8.713662 12.651276 6.959318 8.009131 46 H 4.893347 7.393274 10.047550 3.846631 5.986754 47 H 6.780769 10.862223 14.484345 8.413368 9.692508 48 H 7.109453 9.856423 12.292755 6.111006 8.123526 6 7 8 9 10 6 N 0.000000 7 N 5.117054 0.000000 8 N 6.985187 2.255322 0.000000 9 N 7.602970 10.708997 12.825017 0.000000 10 C 3.191195 2.945110 4.383095 10.308062 0.000000 11 C 2.483680 4.438999 5.825805 10.025336 1.556552 12 C 3.571880 2.419616 3.596777 10.385157 1.549792 13 C 4.631424 3.311419 4.125839 11.733439 1.531781 14 C 3.005305 5.365019 6.865233 10.069484 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501104 4.152255 4.297838 12.858915 2.570165 17 C 5.440792 3.592189 4.418237 12.085032 2.544930 18 C 1.375824 5.982562 7.793653 6.859205 4.382382 19 C 6.832219 5.042113 4.744791 14.146637 3.860735 20 C 6.783141 4.579430 4.853506 13.434332 3.840033 21 C 6.065430 2.199277 1.324117 12.360777 3.507281 22 C 2.314956 6.420916 7.943065 7.768022 4.753065 23 C 7.360813 5.196057 4.986824 14.384266 4.326840 24 C 2.448983 6.709305 8.678304 5.391741 5.484774 25 C 6.430923 1.323533 1.353615 11.832950 4.039373 26 C 3.734765 7.909826 9.799187 4.832231 6.781704 27 C 2.828004 6.495726 8.631883 4.832480 5.530439 28 C 4.870184 8.771805 10.742995 3.509818 7.876693 29 C 4.212113 7.515842 9.685699 3.509869 6.824018 30 C 5.063484 8.598216 10.693658 2.592090 7.897698 31 C 6.457880 9.732858 11.845669 1.163535 9.213929 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999296 2.717540 4.209053 9.418422 2.165571 34 H 4.022741 3.298842 3.917529 11.048340 2.202771 35 H 2.764372 5.292316 7.051412 9.268749 2.819080 36 H 4.039510 5.460190 6.747535 11.021562 2.763150 37 H 3.252152 6.374538 7.830155 10.137801 3.497059 38 H 3.752350 1.945283 4.033723 9.615221 1.929745 39 H 5.199040 3.496121 4.751786 11.357860 2.709179 40 H 7.576644 5.867182 5.274224 15.005312 4.724261 41 H 7.518818 5.168793 5.456922 13.820747 4.711589 42 H 6.403050 3.227062 2.154179 12.973139 3.908244 43 H 3.358837 7.255795 8.682534 7.738175 5.766164 44 H 7.142375 2.102567 2.149672 12.020070 4.873403 45 H 4.093861 8.330768 10.071733 5.636195 7.082057 46 H 2.452290 5.728062 7.917268 5.653431 4.738478 47 H 5.836964 9.733118 11.645954 3.491050 8.862078 48 H 4.845910 7.644518 9.863679 3.491083 7.148694 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892028 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827789 4.486794 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403995 5.861182 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851628 5.829163 20 C 4.740688 4.792128 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402057 5.991562 5.401024 22 C 3.912916 4.503720 6.154437 4.781118 2.437232 23 C 5.074299 5.062672 2.795197 5.183401 6.522050 24 C 4.924530 5.527613 6.982575 5.318033 3.578027 25 C 5.570235 3.465695 4.006466 6.469734 6.135879 26 C 6.153961 6.680174 8.288254 6.583072 4.722116 27 C 5.200636 5.763042 6.971259 5.365763 4.115761 28 C 7.344214 7.806963 9.382600 7.655722 5.970263 29 C 6.562246 7.035191 8.236694 6.632462 5.501280 30 C 7.522310 7.964436 9.362820 7.679854 6.298498 31 C 8.895473 9.287158 10.656591 8.982931 7.708695 32 H 1.094783 2.806549 2.638640 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187978 2.617989 34 H 2.745415 1.088793 2.861042 4.219342 3.076899 35 H 2.163962 4.187655 3.522281 1.090995 2.739823 36 H 2.169374 4.235438 2.686739 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733405 38 H 3.225330 2.418228 2.703101 3.786057 3.728874 39 H 3.745913 3.881396 2.131158 3.614596 4.907355 40 H 5.161783 5.049963 3.426966 5.636452 6.479496 41 H 5.623864 5.704642 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711516 6.238387 5.568261 43 H 4.949662 5.364071 7.153252 5.830696 3.498206 44 H 6.419489 4.448443 4.798524 7.183221 6.978369 45 H 6.339650 6.867040 8.569991 6.883385 4.849157 46 H 4.546922 5.148292 6.111355 4.615940 3.708978 47 H 8.285552 8.718871 10.374728 8.627699 6.868257 48 H 7.027535 7.462815 8.476360 6.967868 6.135381 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620442 6.751668 0.000000 19 C 1.385825 2.786133 7.983543 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439794 4.090478 6.840310 4.147258 4.709979 22 C 6.648506 7.243155 1.373373 8.011345 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880881 7.709710 1.467739 9.232351 9.085538 25 C 4.602854 4.080716 7.279528 5.198141 4.728730 26 C 9.106614 9.076537 2.508201 10.473383 10.449397 27 C 8.053428 7.460776 2.478558 9.350510 8.835492 28 C 10.292960 10.057098 3.777476 11.649484 11.440002 29 C 9.369717 8.619471 3.758539 10.646535 9.979853 30 C 10.414130 9.856158 4.267155 11.731510 11.230773 31 C 11.753718 11.065003 5.695684 13.054163 12.426689 32 H 2.755103 3.856965 4.315350 3.989151 4.830248 33 H 4.123338 4.468701 3.612744 5.446804 5.718626 34 H 2.909168 4.161242 4.713617 4.189131 5.156045 35 H 4.550916 3.809533 4.075187 5.572608 4.968503 36 H 3.362232 2.986496 5.339826 4.149040 3.837181 37 H 4.552826 4.616813 4.323547 5.521909 5.572781 38 H 3.982394 2.866211 4.858417 5.029624 4.178670 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651538 1.083857 3.414797 41 H 3.846535 2.167049 8.857363 3.404489 1.084607 42 H 3.347963 4.591127 7.109869 3.980627 5.090039 43 H 7.567309 8.279006 2.219687 8.921908 9.548427 44 H 5.483621 4.605685 7.994919 5.958342 5.140055 45 H 9.245784 9.484205 2.740927 10.618020 10.833708 46 H 7.274584 6.488004 2.666022 8.525467 7.850859 47 H 11.234322 11.094269 4.655302 12.600676 12.476549 48 H 9.697009 8.688893 4.628180 10.915251 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711891 8.835076 0.000000 24 C 7.860190 2.536349 9.745356 0.000000 25 C 2.089819 7.649743 5.229715 8.000262 0.000000 26 C 8.956384 3.029933 11.059105 1.403614 9.169582 27 C 7.983145 3.768194 9.669889 1.403619 7.768526 28 C 10.003411 4.411562 12.148238 2.425141 10.004782 29 C 9.139001 4.951280 10.892417 2.426003 8.732995 30 C 10.088576 5.212550 12.075853 2.799651 9.808882 31 C 11.323917 6.617403 13.335199 4.228206 10.894739 32 H 4.797844 4.233773 4.857107 5.688929 5.924604 33 H 3.247296 3.775271 6.101368 4.631238 3.889945 34 H 2.645779 4.497509 5.139778 5.981688 4.132600 35 H 6.304800 4.871531 5.719364 4.864119 6.452123 36 H 5.961840 5.803185 4.322954 6.375274 6.415485 37 H 6.876181 4.697763 5.948907 5.370408 7.496878 38 H 3.671118 5.579696 5.075997 5.536520 3.129239 39 H 4.554459 7.206529 3.375028 7.309972 4.103387 40 H 4.637616 8.530735 2.164087 9.965433 5.932721 41 H 5.520017 9.390063 2.146722 9.746110 5.204140 42 H 1.080769 6.922510 4.803403 8.247753 3.149717 43 H 7.584387 1.081201 9.807965 2.945854 8.443412 44 H 3.135163 8.478641 5.778292 8.578861 1.081215 45 H 9.135383 2.738638 11.322594 2.164555 9.573070 46 H 7.325096 4.028996 8.748644 2.148144 7.001263 47 H 10.886283 5.076643 13.148503 3.409853 10.947116 48 H 9.441311 5.892841 11.027366 3.411068 8.806461 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810332 6.134394 8.076453 7.512756 8.386289 33 H 5.731793 4.911073 6.825698 6.150319 7.008198 34 H 7.024732 6.428058 8.244549 7.740924 8.563108 35 H 6.187776 4.660803 7.125645 5.841438 6.979754 36 H 7.661131 6.340336 8.715503 7.574368 8.680345 37 H 6.510396 5.573800 7.606921 6.818065 7.743788 38 H 6.874856 5.163820 7.721990 6.239831 7.448448 39 H 8.704060 6.881571 9.575423 7.946320 9.241484 40 H 11.149969 10.190625 12.375468 11.514694 12.545633 41 H 11.133064 9.363934 12.047894 10.426388 11.729321 42 H 9.279291 8.531094 10.408249 9.744896 10.622487 43 H 2.927580 4.311144 4.259460 5.312239 5.292634 44 H 9.750856 8.196770 10.477769 9.042749 10.155904 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323066 3.301017 0.000000 34 H 9.926053 2.578044 1.778475 0.000000 35 H 8.219012 3.061664 4.289493 4.727678 0.000000 36 H 9.955255 2.501203 4.743093 4.520061 1.775665 37 H 9.049652 2.483879 4.905980 4.855764 1.774301 38 H 8.613632 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310302 4.507691 4.621309 3.490965 40 H 13.895279 4.521077 6.125993 4.662535 6.452678 41 H 12.859435 5.808500 6.569963 6.159498 5.525943 42 H 11.905651 4.726895 3.641063 2.544243 6.711925 43 H 6.626659 5.172336 4.590751 5.263000 5.934250 44 H 11.147435 6.857701 4.779904 5.184215 7.047454 45 H 4.583086 6.842663 5.943474 7.047650 6.647612 46 H 4.597652 5.563018 4.412883 5.915803 3.817475 47 H 2.673696 8.957246 7.720616 9.090491 8.141763 48 H 2.673387 8.041581 6.636972 8.267082 6.066388 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983405 4.821882 0.000000 39 H 3.133832 4.672217 2.394668 0.000000 40 H 4.961201 6.180782 6.006826 4.954205 0.000000 41 H 4.505163 6.274352 4.731615 2.501101 4.303187 42 H 6.195799 7.016085 4.496713 5.224891 4.234245 43 H 6.849198 5.674908 6.556672 8.261230 9.376034 44 H 7.091667 8.242645 3.647985 4.460057 6.724187 45 H 7.970141 6.712356 7.409573 9.223227 11.207134 46 H 5.513663 4.974414 4.242870 5.854034 9.416258 47 H 9.700412 8.515549 8.757527 10.637818 13.290356 48 H 7.821865 7.237637 6.324744 7.910419 11.839942 41 42 43 44 45 41 H 0.000000 42 H 5.989797 0.000000 43 H 10.432956 7.587128 0.000000 44 H 5.409293 4.166864 9.274832 0.000000 45 H 11.589694 9.337794 2.281259 10.236707 0.000000 46 H 8.334647 7.935671 4.777574 7.400991 4.298872 47 H 13.105052 11.246535 4.716191 11.429263 2.459457 48 H 10.351874 10.136294 6.332080 8.995891 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769858551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1227269680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3219 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1538 434. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001242 -0.000001741 -0.000001422 2 9 0.000000830 -0.000001196 0.000000981 3 9 -0.000000677 0.000000884 0.000002690 4 8 -0.000000571 0.000000773 0.000000564 5 7 0.000000457 -0.000000569 0.000002249 6 7 0.000000136 -0.000000161 -0.000001376 7 7 -0.000000251 0.000000196 0.000002699 8 7 0.000000286 -0.000000376 0.000003973 9 7 -0.000000794 0.000001243 -0.000003402 10 6 -0.000000007 0.000000040 0.000000588 11 6 0.000000192 -0.000000205 -0.000000566 12 6 0.000000485 -0.000000718 0.000001193 13 6 -0.000000188 0.000000263 0.000001138 14 6 -0.000000377 0.000000549 -0.000001267 15 6 0.000000449 -0.000000614 -0.000001131 16 6 0.000000256 -0.000000385 0.000001447 17 6 -0.000000848 0.000001114 0.000001452 18 6 0.000000518 -0.000000703 -0.000001836 19 6 0.000000086 -0.000000174 0.000001858 20 6 -0.000000991 0.000001333 0.000002015 21 6 0.000000590 -0.000000928 0.000003196 22 6 0.000001174 -0.000001559 -0.000001940 23 6 -0.000000514 0.000000699 0.000002138 24 6 0.000000222 -0.000000302 -0.000002194 25 6 -0.000000219 0.000000167 0.000003761 26 6 0.000000613 -0.000000764 -0.000002807 27 6 -0.000000370 0.000000586 -0.000001916 28 6 0.000000326 -0.000000367 -0.000003144 29 6 -0.000000632 0.000000976 -0.000002194 30 6 -0.000000287 0.000000501 -0.000002816 31 6 -0.000000664 0.000000868 -0.000003101 32 1 0.000000527 -0.000000734 -0.000000581 33 1 0.000000555 -0.000000807 0.000000883 34 1 0.000000936 -0.000001357 0.000001115 35 1 -0.000000736 0.000001073 -0.000001318 36 1 -0.000000591 0.000000838 -0.000000895 37 1 -0.000000220 0.000000355 -0.000002080 38 1 -0.000000598 0.000000810 0.000001297 39 1 -0.000001161 0.000001608 0.000001341 40 1 0.000000448 -0.000000682 0.000002001 41 1 -0.000001458 0.000001999 0.000002287 42 1 0.000001009 -0.000001534 0.000003136 43 1 0.000001539 -0.000002111 -0.000002214 44 1 -0.000000581 0.000000707 0.000004242 45 1 0.000001067 -0.000001442 -0.000003042 46 1 -0.000000644 0.000000941 -0.000001436 47 1 0.000000575 -0.000000745 -0.000003586 48 1 -0.000001141 0.000001650 -0.000001981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004242 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000018 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= 1.96D-11 DEPred=-2.84D-11 R=-6.89D-01 Trust test=-6.89D-01 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-5.92130316D-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= 1.87190243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 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2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00784 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.601127D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632930 2.627157 2 9 0 -3.562641 -1.018300 1.751373 3 9 0 -6.953619 -0.906250 -1.480881 4 8 0 -0.769910 0.275703 -1.203496 5 7 0 -2.138932 1.986191 0.764072 6 7 0 1.556362 -1.068370 0.257616 7 7 0 -1.855376 2.696713 -0.349262 8 7 0 -3.726540 3.486162 0.631549 9 7 0 8.613717 0.927782 -1.745951 10 6 0 -1.497854 -0.216114 -0.101704 11 6 0 -0.873061 -1.582482 0.305143 12 6 0 -1.381963 0.793744 1.068174 13 6 0 -2.971753 -0.418651 -0.466330 14 6 0 -0.802274 -2.536194 -0.888776 15 6 0 0.489347 -1.405879 0.914312 16 6 0 -3.934341 -0.803528 0.467702 17 6 0 -3.417784 -0.208115 -1.772174 18 6 0 2.655955 -0.964155 1.077936 19 6 0 -5.274488 -0.974045 0.158767 20 6 0 -4.752335 -0.368043 -2.134220 21 6 0 -3.261070 2.458893 1.325338 22 6 0 2.411909 -1.233592 2.402322 23 6 0 -5.660342 -0.748617 -1.156066 24 6 0 3.943099 -0.572114 0.491571 25 6 0 -2.836253 3.584667 -0.383319 26 6 0 5.139612 -0.645039 1.221757 27 6 0 3.982974 -0.109287 -0.832947 28 6 0 6.342529 -0.258821 0.652486 29 6 0 5.180506 0.278090 -1.414069 30 6 0 6.367932 0.206281 -0.671325 31 6 0 7.605667 0.603758 -1.263606 32 1 0 -1.531023 -2.008846 1.069243 33 1 0 -0.331471 1.063780 1.198727 34 1 0 -1.765586 0.383495 2.000911 35 1 0 -0.133810 -2.135208 -1.652082 36 1 0 -1.794024 -2.674820 -1.327281 37 1 0 -0.424460 -3.511213 -0.570288 38 1 0 -0.985479 1.225347 -1.277960 39 1 0 -2.686378 0.083314 -2.517775 40 1 0 -5.988713 -1.269648 0.918535 41 1 0 -5.088777 -0.202655 -3.151975 42 1 0 -3.687180 2.036028 2.224047 43 1 0 3.095208 -1.209237 3.239880 44 1 0 -2.900714 4.328100 -1.165738 45 1 0 5.137242 -1.017440 2.241144 46 1 0 3.057527 -0.055964 -1.396252 47 1 0 7.264156 -0.319567 1.222252 48 1 0 5.204168 0.637891 -2.437759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545661 4.266737 6.301763 0.000000 5 N 4.998359 3.468238 6.048739 2.944710 0.000000 6 N 2.562172 5.332730 8.687257 3.058255 4.821001 7 N 5.869812 4.596602 6.344603 2.787336 1.350837 8 N 7.094582 4.644464 5.845484 4.734565 2.188144 9 N 9.345231 12.817262 15.677241 9.421884 11.092335 10 C 3.815790 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395722 3.814246 12 C 3.593752 2.916440 6.358539 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826791 14 C 3.952736 4.110233 6.391115 2.829640 4.997052 15 C 1.749183 4.155658 7.834815 2.983045 4.293782 16 C 5.235002 1.353550 3.594936 3.737816 3.330745 17 C 6.233254 3.618393 3.615851 2.751129 3.589288 18 C 2.536736 6.255189 9.944588 4.298689 5.638617 19 C 6.554717 2.338541 2.347876 4.869174 4.354435 20 C 7.394374 4.115342 2.358425 4.140093 4.557674 21 C 5.884007 3.516152 5.730093 4.167397 1.340768 22 C 1.712529 6.013761 10.143940 5.040224 5.810423 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623799 11.078839 5.079813 6.603808 25 C 7.016590 5.125608 6.190774 3.986440 2.087555 26 C 4.702764 8.726341 12.394302 6.453841 7.753067 27 C 4.966843 8.027535 10.984719 4.782826 6.664776 28 C 6.077139 9.994836 13.481764 7.370018 8.774264 29 C 6.285550 9.388465 12.191970 5.954141 7.825349 30 C 6.759511 10.294919 13.392417 7.157989 8.808813 31 C 8.184058 11.681278 14.638994 8.382214 10.048871 32 H 2.797431 2.360922 6.092898 3.311163 4.052531 33 H 3.241602 3.883418 7.410409 2.565925 2.075255 34 H 3.293331 2.292750 6.379812 3.357263 2.058590 35 H 4.400723 4.958616 6.931771 2.533446 5.181144 36 H 4.822401 3.917930 5.456451 3.125655 5.120327 37 H 3.893444 4.631728 7.088366 3.854999 5.911124 38 H 5.145173 4.566462 6.340630 0.976647 2.465611 39 H 6.426975 4.495221 4.501526 2.331779 3.832905 40 H 6.972897 2.577328 2.611570 5.841835 5.044320 41 H 8.347081 5.199730 2.601008 4.762144 5.369177 42 H 5.780788 3.093195 5.749184 4.832935 2.128633 43 H 2.449400 6.824885 11.106589 6.073530 6.613366 44 H 7.958280 6.126310 6.627502 4.578610 3.128740 45 H 4.435313 8.713658 12.651275 6.959325 8.009136 46 H 4.893346 7.393258 10.047547 3.846613 5.986701 47 H 6.780769 10.862215 14.484345 8.413371 9.692498 48 H 7.109452 9.856406 12.292753 6.110989 8.123470 6 7 8 9 10 6 N 0.000000 7 N 5.117041 0.000000 8 N 6.985174 2.255322 0.000000 9 N 7.602970 10.708957 12.824966 0.000000 10 C 3.191189 2.945109 4.383098 10.308050 0.000000 11 C 2.483680 4.438997 5.825808 10.025336 1.556551 12 C 3.571866 2.419616 3.596777 10.385127 1.549792 13 C 4.631421 3.311419 4.125846 11.733432 1.531781 14 C 3.005310 5.365018 6.865238 10.069497 2.546780 15 C 1.297568 4.891381 6.464188 8.861623 2.529189 16 C 5.501100 4.152254 4.297845 12.858906 2.570165 17 C 5.440792 3.592189 4.418246 12.085030 2.544930 18 C 1.375824 5.982555 7.793641 6.859204 4.382379 19 C 6.832217 5.042111 4.744798 14.146630 3.860735 20 C 6.783141 4.579430 4.853517 13.434331 3.840033 21 C 6.065416 2.199277 1.324118 12.360731 3.507284 22 C 2.314956 6.420922 7.943065 7.768020 4.753067 23 C 7.360812 5.196056 4.986833 14.384263 4.326840 24 C 2.448983 6.709288 8.678281 5.391741 5.484768 25 C 6.430911 1.323533 1.353615 11.832903 4.039375 26 C 3.734763 7.909821 9.799175 4.832231 6.781702 27 C 2.828006 6.495685 8.631837 4.832480 5.530425 28 C 4.870183 8.771791 10.742974 3.509818 7.876689 29 C 4.212114 7.515796 9.685647 3.509869 6.824004 30 C 5.063484 8.598184 10.693618 2.592090 7.897688 31 C 6.457880 9.732822 11.845623 1.163535 9.213918 32 H 3.327939 4.925409 5.933548 10.929998 2.141520 33 H 2.999278 2.717541 4.209052 9.418387 2.165571 34 H 4.022727 3.298841 3.917529 11.048310 2.202771 35 H 2.764376 5.292315 7.051418 9.268761 2.819081 36 H 4.039513 5.460188 6.747543 11.021574 2.763149 37 H 3.252163 6.374537 7.830160 10.137825 3.497059 38 H 3.752345 1.945282 4.033724 9.615202 1.929745 39 H 5.199040 3.496121 4.751794 11.357860 2.709178 40 H 7.576641 5.867180 5.274231 15.005304 4.724261 41 H 7.518820 5.168793 5.456933 13.820750 4.711589 42 H 6.403036 3.227062 2.154179 12.973093 3.908248 43 H 3.358837 7.255802 8.682535 7.738172 5.766168 44 H 7.142363 2.102566 2.149672 12.020021 4.873403 45 H 4.093858 8.330777 10.071736 5.636195 7.082059 46 H 2.452294 5.728005 7.917210 5.653431 4.738460 47 H 5.836963 9.733112 11.645940 3.491050 8.862075 48 H 4.845912 7.644457 9.863612 3.491083 7.148676 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529713 3.905660 3.060897 0.000000 15 C 1.502808 2.892026 3.854868 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827794 4.486792 17 C 3.560863 3.635363 1.395886 3.611265 4.890554 18 C 3.665174 4.403985 5.861180 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851634 5.829162 20 C 4.740688 4.792128 2.440265 4.674933 6.151901 21 C 4.803758 2.523866 3.402064 5.991567 5.401022 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074300 5.062672 2.795197 5.183406 6.522050 24 C 4.924530 5.527596 6.982571 5.318039 3.578027 25 C 5.570236 3.465695 4.006470 6.469736 6.135879 26 C 6.153960 6.680166 8.288253 6.583072 4.722115 27 C 5.200638 5.763009 6.971251 5.365780 4.115762 28 C 7.344213 7.806949 9.382598 7.655725 5.970263 29 C 6.562248 7.035156 8.236685 6.632480 5.501280 30 C 7.522310 7.964411 9.362814 7.679864 6.298498 31 C 8.895473 9.287129 10.656584 8.982943 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187976 2.617986 34 H 2.745414 1.088793 2.861041 4.219342 3.076895 35 H 2.163962 4.187653 3.522286 1.090995 2.739822 36 H 2.169374 4.235438 2.686742 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728876 39 H 3.745912 3.881396 2.131157 3.614597 4.907356 40 H 5.161784 5.049963 3.426966 5.636458 6.479494 41 H 5.623864 5.704643 3.426534 5.379738 7.006990 42 H 4.969413 2.862401 3.711524 6.238394 5.568259 43 H 4.949662 5.364074 7.153253 5.830693 3.498206 44 H 6.419489 4.448443 4.798527 7.183223 6.978369 45 H 6.339647 6.867043 8.569992 6.883376 4.849155 46 H 4.546925 5.148249 6.111343 4.615966 3.708980 47 H 8.285551 8.718863 10.374727 8.627698 6.868256 48 H 7.027538 7.462772 8.476349 6.967891 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620438 6.751669 0.000000 19 C 1.385825 2.786133 7.983540 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439800 4.090485 6.840297 4.147265 4.709987 22 C 6.648503 7.243158 1.373373 8.011342 8.523836 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880875 7.709710 1.467739 9.232346 9.085538 25 C 4.602857 4.080721 7.279519 5.198144 4.728735 26 C 9.106610 9.076538 2.508201 10.473380 10.449399 27 C 8.053418 7.460773 2.478558 9.350504 8.835491 28 C 10.292954 10.057099 3.777476 11.649480 11.440003 29 C 9.369707 8.619468 3.758539 10.646528 9.979852 30 C 10.414122 9.856157 4.267154 11.731504 11.230773 31 C 11.753709 11.065001 5.695683 13.054156 12.426688 32 H 2.755101 3.856962 4.315350 3.989150 4.830245 33 H 4.123337 4.468702 3.612732 5.446803 5.718627 34 H 2.909167 4.161242 4.713605 4.189129 5.156044 35 H 4.550923 3.809540 4.075188 5.572616 4.968512 36 H 3.362240 2.986496 5.339828 4.149049 3.837184 37 H 4.552829 4.616814 4.323553 5.521913 5.572783 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524328 3.870426 2.149190 40 H 2.154289 3.869942 8.651534 1.083857 3.414797 41 H 3.846536 2.167049 8.857365 3.404489 1.084607 42 H 3.347972 4.591136 7.109854 3.980637 5.090049 43 H 7.567307 8.279009 2.219687 8.921905 9.548429 44 H 5.483623 4.605689 7.994911 5.958344 5.140060 45 H 9.245782 9.484208 2.740926 10.618018 10.833710 46 H 7.274573 6.487998 2.666023 8.525459 7.850857 47 H 11.234318 11.094271 4.655301 12.600672 12.476551 48 H 9.696997 8.688888 4.628180 10.915243 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853979 0.000000 23 C 4.711899 8.835075 0.000000 24 C 7.860167 2.536349 9.745355 0.000000 25 C 2.089819 7.649746 5.229719 8.000242 0.000000 26 C 8.956371 3.029934 11.059104 1.403614 9.169575 27 C 7.983102 3.768192 9.669886 1.403619 7.768482 28 C 10.003390 4.411562 12.148237 2.425141 10.004765 29 C 9.138953 4.951278 10.892414 2.426002 8.732944 30 C 10.088539 5.212549 12.075851 2.799651 9.808846 31 C 11.323874 6.617402 13.335197 4.228206 10.894696 32 H 4.797847 4.233772 4.857104 5.688929 5.924605 33 H 3.247294 3.775274 6.101368 4.631217 3.889945 34 H 2.645779 4.497507 5.139777 5.981671 4.132600 35 H 6.304804 4.871528 5.719373 4.864124 6.452126 36 H 5.961847 5.803184 4.322961 6.375278 6.415487 37 H 6.876185 4.697760 5.948910 5.370420 7.496880 38 H 3.671119 5.579704 5.075996 5.536514 3.129239 39 H 4.554466 7.206533 3.375028 7.309974 4.103392 40 H 4.637623 8.530731 2.164087 9.965427 5.932723 41 H 5.520026 9.390066 2.146722 9.746113 5.204145 42 H 1.080769 6.922505 4.803413 8.247729 3.149716 43 H 7.584386 1.081201 9.807964 2.945853 8.443418 44 H 3.135163 8.478645 5.778295 8.578843 1.081215 45 H 9.135384 2.738639 11.322594 2.164555 9.573078 46 H 7.325041 4.028994 8.748640 2.148144 7.001205 47 H 10.886269 5.076644 13.148503 3.409853 10.947107 48 H 9.441250 5.892839 11.027362 3.411068 8.806394 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134396 8.076453 7.512758 8.386290 33 H 5.731784 4.911031 6.825682 6.150277 7.008167 34 H 7.024723 6.428027 8.244535 7.740891 8.563082 35 H 6.187773 4.660821 7.125646 5.841457 6.979764 36 H 7.661130 6.340350 8.715504 7.574383 8.680354 37 H 6.510398 5.573829 7.606929 6.818096 7.743808 38 H 6.874858 5.163798 7.721986 6.239807 7.448433 39 H 8.704063 6.881570 9.575425 7.946318 9.241484 40 H 11.149965 10.190617 12.375463 11.514686 12.545625 41 H 11.133067 9.363935 12.047898 10.426390 11.729324 42 H 9.279276 8.531052 10.408227 9.744849 10.622449 43 H 2.927581 4.311141 4.259459 5.312236 5.292631 44 H 9.750850 8.196725 10.477753 9.042696 10.155867 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323032 3.301018 0.000000 34 H 9.926025 2.578046 1.778475 0.000000 35 H 8.219023 3.061664 4.289489 4.727676 0.000000 36 H 9.955265 2.501204 4.743091 4.520062 1.775665 37 H 9.049674 2.483878 4.905978 4.855763 1.774301 38 H 8.613615 4.033235 2.566673 3.473943 3.486924 39 H 10.381233 4.310299 4.507692 4.621308 3.490970 40 H 13.895271 4.521076 6.125992 4.662534 6.452687 41 H 12.859438 5.808496 6.569964 6.159497 5.525952 42 H 11.905608 4.726901 3.641061 2.544244 6.711932 43 H 6.626657 5.172335 4.590756 5.262999 5.934246 44 H 11.147391 6.857702 4.779904 5.184215 7.047457 45 H 4.583086 6.842660 5.943479 7.047650 6.647601 46 H 4.597651 5.563022 4.412829 5.915764 3.817505 47 H 2.673696 8.957245 7.720606 9.090481 8.141760 48 H 2.673387 8.041584 6.636921 8.267042 6.066414 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983400 4.821881 0.000000 39 H 3.133827 4.672216 2.394668 0.000000 40 H 4.961212 6.180787 6.006825 4.954205 0.000000 41 H 4.505164 6.274354 4.731615 2.501102 4.303187 42 H 6.195810 7.016091 4.496715 5.224898 4.234255 43 H 6.849196 5.674904 6.556682 8.261236 9.376029 44 H 7.091667 8.242646 3.647985 4.460062 6.724189 45 H 7.970133 6.712346 7.409582 9.223232 11.207131 46 H 5.513684 4.974454 4.242835 5.854030 9.416249 47 H 9.700410 8.515551 8.757528 10.637822 13.290351 48 H 7.821886 7.237676 6.324710 7.910416 11.839933 41 42 43 44 45 41 H 0.000000 42 H 5.989807 0.000000 43 H 10.432959 7.587123 0.000000 44 H 5.409298 4.166864 9.274839 0.000000 45 H 11.589697 9.337793 2.281264 10.236717 0.000000 46 H 8.334648 7.935620 4.777571 7.400931 4.298872 47 H 13.105056 11.246518 4.716192 11.429255 2.459457 48 H 10.351876 10.136236 6.332076 8.995820 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772845689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230257045 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2117 1087. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2985 210. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001298 -0.000001689 -0.000001297 2 9 0.000000862 -0.000001215 0.000001060 3 9 -0.000000669 0.000000887 0.000002675 4 8 -0.000000503 0.000000777 0.000000657 5 7 0.000000273 -0.000000453 0.000002441 6 7 0.000000095 -0.000000181 -0.000001437 7 7 -0.000000163 0.000000203 0.000002708 8 7 0.000000272 -0.000000593 0.000004176 9 7 -0.000000770 0.000001233 -0.000003412 10 6 -0.000000127 0.000000096 0.000000488 11 6 0.000000168 -0.000000331 -0.000000637 12 6 0.000000490 -0.000000766 0.000001211 13 6 -0.000000257 0.000000213 0.000001231 14 6 -0.000000397 0.000000626 -0.000001233 15 6 0.000000461 -0.000000617 -0.000001225 16 6 0.000000263 -0.000000319 0.000001159 17 6 -0.000000755 0.000001114 0.000001552 18 6 0.000000606 -0.000000661 -0.000001813 19 6 0.000000100 -0.000000181 0.000001846 20 6 -0.000000956 0.000001358 0.000001983 21 6 0.000000550 -0.000000952 0.000003141 22 6 0.000001082 -0.000001589 -0.000001929 23 6 -0.000000562 0.000000635 0.000002285 24 6 0.000000205 -0.000000283 -0.000002209 25 6 -0.000000150 0.000000283 0.000003548 26 6 0.000000588 -0.000000753 -0.000002775 27 6 -0.000000348 0.000000553 -0.000001898 28 6 0.000000360 -0.000000297 -0.000003275 29 6 -0.000000548 0.000000968 -0.000002182 30 6 -0.000000222 0.000000505 -0.000002824 31 6 -0.000000801 0.000000823 -0.000003036 32 1 0.000000533 -0.000000731 -0.000000578 33 1 0.000000578 -0.000000823 0.000000875 34 1 0.000000971 -0.000001323 0.000001119 35 1 -0.000000742 0.000001063 -0.000001319 36 1 -0.000000573 0.000000840 -0.000000884 37 1 -0.000000213 0.000000354 -0.000002085 38 1 -0.000000605 0.000000798 0.000001279 39 1 -0.000001202 0.000001616 0.000001326 40 1 0.000000456 -0.000000685 0.000001984 41 1 -0.000001466 0.000002009 0.000002267 42 1 0.000001070 -0.000001521 0.000003041 43 1 0.000001519 -0.000002123 -0.000002207 44 1 -0.000000593 0.000000748 0.000004225 45 1 0.000001074 -0.000001413 -0.000003043 46 1 -0.000000661 0.000000919 -0.000001445 47 1 0.000000557 -0.000000734 -0.000003570 48 1 -0.000001150 0.000001610 -0.000001965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004225 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000040 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -1.59D-11 DEPred=-3.60D-12 R= 4.42D+00 Trust test= 4.42D+00 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-3.63559384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53369 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 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2.10125 A77 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 0.00000 0.00000 0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00001 0.00001 3.12622 D5 -2.85312 0.00000 0.00000 -0.00000 -0.00000 -2.85312 D6 -0.76855 -0.00000 0.00000 -0.00000 -0.00000 -0.76855 D7 1.34125 0.00000 0.00000 -0.00000 -0.00000 1.34125 D8 3.00616 -0.00000 0.00000 -0.00001 -0.00001 3.00616 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01313 D10 -1.01163 -0.00000 0.00000 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D101 -3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00001 -0.00001 0.02243 D103 0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12119 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.448840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632870 2.627166 2 9 0 -3.562651 -1.018333 1.751356 3 9 0 -6.953599 -0.906274 -1.480930 4 8 0 -0.769905 0.275750 -1.203462 5 7 0 -2.138972 1.986192 0.764115 6 7 0 1.556373 -1.068358 0.257615 7 7 0 -1.855409 2.696738 -0.349203 8 7 0 -3.726610 3.486130 0.631583 9 7 0 8.613748 0.927674 -1.745995 10 6 0 -1.497857 -0.216091 -0.101687 11 6 0 -0.873053 -1.582460 0.305144 12 6 0 -1.381989 0.793750 1.068207 13 6 0 -2.971749 -0.418640 -0.466332 14 6 0 -0.802258 -2.536156 -0.888786 15 6 0 0.489354 -1.405851 0.914314 16 6 0 -3.934342 -0.803545 0.467684 17 6 0 -3.417770 -0.208087 -1.772177 18 6 0 2.655965 -0.964130 1.077936 19 6 0 -5.274484 -0.974075 0.158733 20 6 0 -4.752316 -0.368026 -2.134238 21 6 0 -3.261132 2.458860 1.325365 22 6 0 2.411912 -1.233542 2.402326 23 6 0 -5.660327 -0.748629 -1.156100 24 6 0 3.943112 -0.572113 0.491565 25 6 0 -2.836304 3.584670 -0.383266 26 6 0 5.139617 -0.644981 1.221770 27 6 0 3.983001 -0.109366 -0.832981 28 6 0 6.342538 -0.258791 0.652489 29 6 0 5.180537 0.277983 -1.414112 30 6 0 6.367954 0.206228 -0.671351 31 6 0 7.605694 0.603674 -1.263641 32 1 0 -1.531010 -2.008838 1.069240 33 1 0 -0.331503 1.063798 1.198773 34 1 0 -1.765615 0.383484 2.000936 35 1 0 -0.133802 -2.135154 -1.652091 36 1 0 -1.794008 -2.674790 -1.327289 37 1 0 -0.424429 -3.511174 -0.570312 38 1 0 -0.985485 1.225392 -1.277917 39 1 0 -2.686362 0.083364 -2.517765 40 1 0 -5.988712 -1.269700 0.918490 41 1 0 -5.088750 -0.202625 -3.151994 42 1 0 -3.687250 2.035970 2.224058 43 1 0 3.095208 -1.209177 3.239887 44 1 0 -2.900766 4.328116 -1.165672 45 1 0 5.137238 -1.017316 2.241181 46 1 0 3.057560 -0.056085 -1.396300 47 1 0 7.264158 -0.319495 1.222271 48 1 0 5.204208 0.637720 -2.437825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454876 0.000000 3 F 8.771111 4.686017 0.000000 4 O 4.545633 4.266736 6.301765 0.000000 5 N 4.998327 3.468239 6.048738 2.944710 0.000000 6 N 2.562172 5.332745 8.687257 3.058258 4.821036 7 N 5.869775 4.596604 6.344607 2.787339 1.350837 8 N 7.094553 4.644455 5.845459 4.734558 2.188144 9 N 9.345233 12.817297 15.677242 9.421905 11.092434 10 C 3.815773 2.888033 5.669549 1.409160 2.451672 11 C 2.840281 3.105432 6.373408 2.395720 3.814247 12 C 3.593722 2.916440 6.358539 2.409036 1.444788 13 C 4.998376 2.372116 4.137913 2.423563 2.826789 14 C 3.952751 4.110220 6.391099 2.829644 4.997051 15 C 1.749184 4.155666 7.834815 2.983034 4.293788 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233246 3.618393 3.615851 2.751131 3.589284 18 C 2.536737 6.255207 9.944590 4.298682 5.638644 19 C 6.554721 2.338541 2.347876 4.869175 4.354435 20 C 7.394370 4.115342 2.358425 4.140095 4.557671 21 C 5.883981 3.516142 5.730073 4.167391 1.340768 22 C 1.712529 6.013775 10.143943 5.040202 5.810419 23 C 7.505945 3.595314 1.342728 4.996782 4.854526 24 C 3.975738 7.623822 11.078841 5.079815 6.603859 25 C 7.016556 5.125605 6.190765 3.986437 2.087555 26 C 4.702765 8.726358 12.394303 6.453832 7.753088 27 C 4.966846 8.027570 10.984722 4.782853 6.664880 28 C 6.077140 9.994858 13.481765 7.370016 8.774304 29 C 6.285553 9.388502 12.191972 5.954170 7.825462 30 C 6.759513 10.294950 13.392419 7.158003 8.808895 31 C 8.184061 11.681312 14.638995 8.382232 10.048963 32 H 2.797435 2.360921 6.092905 3.311163 4.052528 33 H 3.241562 3.883419 7.410409 2.565921 2.075255 34 H 3.293307 2.292754 6.379816 3.357263 2.058590 35 H 4.400739 4.958603 6.931744 2.533447 5.181144 36 H 4.822412 3.917908 5.456431 3.125669 5.120325 37 H 3.893472 4.631720 7.088356 3.855000 5.911124 38 H 5.145140 4.566463 6.340631 0.976646 2.465612 39 H 6.426964 4.495221 4.501525 2.331783 3.832901 40 H 6.972906 2.577328 2.611571 5.841836 5.044320 41 H 8.347076 5.199730 2.601007 4.762146 5.369173 42 H 5.780768 3.093177 5.749155 4.832926 2.128632 43 H 2.449399 6.824899 11.106593 6.073505 6.613355 44 H 7.958244 6.126309 6.627495 4.578609 3.128740 45 H 4.435314 8.713668 12.651277 6.959305 8.009121 46 H 4.893349 7.393298 10.047552 3.846660 5.986839 47 H 6.780769 10.862233 14.484345 8.413363 9.692520 48 H 7.109455 9.856448 12.292756 6.111031 8.123613 6 7 8 9 10 6 N 0.000000 7 N 5.117073 0.000000 8 N 6.985208 2.255322 0.000000 9 N 7.602969 10.709055 12.825093 0.000000 10 C 3.191203 2.945111 4.383089 10.308079 0.000000 11 C 2.483680 4.439000 5.825801 10.025334 1.556552 12 C 3.571901 2.419616 3.596776 10.385202 1.549792 13 C 4.631428 3.311421 4.125828 11.733450 1.531780 14 C 3.005296 5.365021 6.865223 10.069463 2.546779 15 C 1.297568 4.891383 6.464192 8.861622 2.529188 16 C 5.501110 4.152258 4.297828 12.858929 2.570165 17 C 5.440792 3.592190 4.418222 12.085034 2.544930 18 C 1.375824 5.982573 7.793671 6.859205 4.382386 19 C 6.832223 5.042116 4.744779 14.146647 3.860734 20 C 6.783140 4.579432 4.853489 13.434330 3.840033 21 C 6.065452 2.199277 1.324117 12.360848 3.507275 22 C 2.314955 6.420906 7.943065 7.768024 4.753060 23 C 7.360814 5.196060 4.986809 14.384269 4.326840 24 C 2.448983 6.709331 8.678339 5.391741 5.484783 25 C 6.430942 1.323533 1.353615 11.833019 4.039371 26 C 3.734766 7.909831 9.799203 4.832231 6.781707 27 C 2.828001 6.495790 8.631955 4.832480 5.530459 28 C 4.870185 8.771823 10.743026 3.509818 7.876699 29 C 4.212110 7.515912 9.685780 3.509869 6.824039 30 C 5.063484 8.598263 10.693719 2.592090 7.897712 31 C 6.457879 9.732912 11.845739 1.163535 9.213945 32 H 3.327938 4.925409 5.933538 10.929994 2.141520 33 H 2.999324 2.717538 4.209056 9.418476 2.165570 34 H 4.022762 3.298842 3.917530 11.048385 2.202772 35 H 2.764366 5.292317 7.051402 9.268730 2.819078 36 H 4.039504 5.460195 6.747523 11.021544 2.763151 37 H 3.252136 6.374540 7.830148 10.137763 3.497059 38 H 3.752358 1.945285 4.033720 9.615248 1.929745 39 H 5.199038 3.496122 4.751771 11.357859 2.709180 40 H 7.576649 5.867186 5.274215 15.005325 4.724260 41 H 7.518815 5.168794 5.456904 13.820740 4.711589 42 H 6.403072 3.227062 2.154179 12.973210 3.908236 43 H 3.358837 7.255780 8.682532 7.738180 5.766158 44 H 7.142392 2.102567 2.149672 12.020141 4.873401 45 H 4.093866 8.330751 10.071725 5.636194 7.082053 46 H 2.452284 5.728151 7.917359 5.653431 4.738507 47 H 5.836966 9.733124 11.645973 3.491049 8.862080 48 H 4.845906 7.644612 9.863784 3.491083 7.148721 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060888 0.000000 15 C 1.502808 2.892033 3.854868 2.489382 0.000000 16 C 3.163008 3.070258 1.395393 3.827781 4.486796 17 C 3.560863 3.635362 1.395886 3.611259 4.890551 18 C 3.665174 4.404011 5.861185 4.277682 2.217226 19 C 4.445691 4.370797 2.449857 4.851618 5.829165 20 C 4.740688 4.792127 2.440265 4.674922 6.151899 21 C 4.803752 2.523866 3.402047 5.991553 5.401028 22 C 3.912916 4.503718 6.154435 4.781121 2.437232 23 C 5.074299 5.062673 2.795197 5.183392 6.522050 24 C 4.924530 5.527639 6.982580 5.318023 3.578027 25 C 5.570233 3.465695 4.006462 6.469731 6.135880 26 C 6.153963 6.680186 8.288256 6.583074 4.722118 27 C 5.200633 5.763094 6.971272 5.365736 4.115760 28 C 7.344215 7.806983 9.382604 7.655719 5.970264 29 C 6.562243 7.035245 8.236707 6.632434 5.501278 30 C 7.522309 7.964476 9.362829 7.679837 6.298498 31 C 8.895471 9.287200 10.656600 8.982912 7.708694 32 H 1.094783 2.806547 2.638644 2.154765 2.114112 33 H 2.845089 1.092472 3.455590 4.187981 2.617994 34 H 2.745417 1.088793 2.861044 4.219343 3.076907 35 H 2.163962 4.187657 3.522271 1.090995 2.739825 36 H 2.169373 4.235437 2.686733 1.093193 3.442198 37 H 2.165092 4.704682 4.007920 1.093087 2.733404 38 H 3.225330 2.418228 2.703102 3.786059 3.728869 39 H 3.745915 3.881396 2.131158 3.614596 4.907352 40 H 5.161781 5.049964 3.426966 5.636441 6.479499 41 H 5.623864 5.704642 3.426534 5.379729 7.006986 42 H 4.969403 2.862399 3.711502 6.238375 5.568266 43 H 4.949662 5.364066 7.153250 5.830700 3.498206 44 H 6.419488 4.448443 4.798521 7.183219 6.978369 45 H 6.339655 6.867034 8.569990 6.883399 4.849161 46 H 4.546917 5.148361 6.111372 4.615899 3.708974 47 H 8.285554 8.718883 10.374730 8.627701 6.868259 48 H 7.027530 7.462882 8.476377 6.967829 6.135378 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620449 6.751666 0.000000 19 C 1.385825 2.786133 7.983549 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439784 4.090465 6.840330 4.147247 4.709964 22 C 6.648509 7.243150 1.373373 8.011349 8.523831 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880889 7.709710 1.467739 9.232357 9.085536 25 C 4.602851 4.080709 7.279541 5.198138 4.728722 26 C 9.106620 9.076534 2.508201 10.473388 10.449394 27 C 8.053442 7.460780 2.478558 9.350521 8.835493 28 C 10.292967 10.057096 3.777477 11.649490 11.439998 29 C 9.369732 8.619475 3.758539 10.646546 9.979853 30 C 10.414142 9.856159 4.267155 11.731518 11.230771 31 C 11.753731 11.065004 5.695684 13.054172 12.426687 32 H 2.755105 3.856970 4.315350 3.989154 4.830253 33 H 4.123338 4.468700 3.612763 5.446804 5.718625 34 H 2.909171 4.161244 4.713636 4.189133 5.156046 35 H 4.550905 3.809521 4.075186 5.572594 4.968489 36 H 3.362219 2.986495 5.339824 4.149025 3.837175 37 H 4.552821 4.616812 4.323538 5.521903 5.572777 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524321 3.870426 2.149189 40 H 2.154289 3.869942 8.651545 1.083857 3.414797 41 H 3.846535 2.167049 8.857358 3.404489 1.084607 42 H 3.347947 4.591111 7.109892 3.980609 5.090021 43 H 7.567313 8.279000 2.219688 8.921913 9.548424 44 H 5.483619 4.605679 7.994930 5.958340 5.140049 45 H 9.245786 9.484201 2.740928 10.618023 10.833705 46 H 7.274602 6.488011 2.666022 8.525479 7.850862 47 H 11.234328 11.094265 4.655302 12.600680 12.476545 48 H 9.697027 8.688900 4.628180 10.915264 10.011796 21 22 23 24 25 21 C 0.000000 22 C 6.853985 0.000000 23 C 4.711878 8.835077 0.000000 24 C 7.860226 2.536350 9.745358 0.000000 25 C 2.089820 7.649736 5.229710 8.000291 0.000000 26 C 8.956403 3.029933 11.059105 1.403614 9.169592 27 C 7.983214 3.768196 9.669894 1.403619 7.768595 28 C 10.003443 4.411563 12.148239 2.425142 10.004805 29 C 9.139077 4.951282 10.892421 2.426003 8.733073 30 C 10.088634 5.212552 12.075856 2.799652 9.808937 31 C 11.323982 6.617405 13.335202 4.228207 10.894802 32 H 4.797838 4.233774 4.857111 5.688928 5.924601 33 H 3.247299 3.775266 6.101368 4.631272 3.889945 34 H 2.645780 4.497513 5.139780 5.981716 4.132600 35 H 6.304791 4.871536 5.719348 4.864112 6.452118 36 H 5.961827 5.803188 4.322942 6.375266 6.415482 37 H 6.876174 4.697767 5.948902 5.370389 7.496875 38 H 3.671115 5.579682 5.075998 5.536529 3.129237 39 H 4.554447 7.206521 3.375028 7.309969 4.103379 40 H 4.637607 8.530742 2.164087 9.965441 5.932719 41 H 5.520003 9.390058 2.146722 9.746105 5.204131 42 H 1.080769 6.922518 4.803384 8.247790 3.149717 43 H 7.584389 1.081201 9.807967 2.945855 8.443403 44 H 3.135163 8.478632 5.778288 8.578889 1.081215 45 H 9.135379 2.738636 11.322594 2.164556 9.573055 46 H 7.325181 4.028999 8.748650 2.148144 7.001355 47 H 10.886304 5.076643 13.148503 3.409853 10.947127 48 H 9.441405 5.892844 11.027371 3.411068 8.806564 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810333 6.134391 8.076454 7.512753 8.386287 33 H 5.731807 4.911138 6.825722 6.150386 7.008246 34 H 7.024747 6.428108 8.244572 7.740976 8.563147 35 H 6.187781 4.660775 7.125644 5.841409 6.979739 36 H 7.661134 6.340313 8.715500 7.574343 8.680331 37 H 6.510394 5.573754 7.606910 6.818017 7.743756 38 H 6.874853 5.163855 7.721993 6.239868 7.448469 39 H 8.704054 6.881572 9.575417 7.946321 9.241482 40 H 11.149976 10.190637 12.375477 11.514707 12.545643 41 H 11.133058 9.363929 12.047887 10.426383 11.729315 42 H 9.279314 8.531160 10.408285 9.744970 10.622546 43 H 2.927579 4.311149 4.259461 5.312245 5.292638 44 H 9.750863 8.196839 10.477790 9.042828 10.155958 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878418 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785035 0.000000 33 H 8.323117 3.301014 0.000000 34 H 9.926096 2.578043 1.778474 0.000000 35 H 8.218994 3.061664 4.289499 4.727680 0.000000 36 H 9.955238 2.501202 4.743095 4.520058 1.775665 37 H 9.049616 2.483881 4.905983 4.855765 1.774300 38 H 8.613657 4.033235 2.566670 3.473944 3.486924 39 H 10.381231 4.310308 4.507690 4.621310 3.490956 40 H 13.895291 4.521079 6.125993 4.662538 6.452664 41 H 12.859428 5.808505 6.569962 6.159499 5.525928 42 H 11.905717 4.726886 3.641067 2.544243 6.711915 43 H 6.626664 5.172336 4.590742 5.263001 5.934255 44 H 11.147500 6.857700 4.779904 5.184216 7.047449 45 H 4.583085 6.842668 5.943465 7.047648 6.647631 46 H 4.597651 5.563013 4.412969 5.915865 3.817427 47 H 2.673696 8.957248 7.720629 9.090506 8.141768 48 H 2.673387 8.041576 6.637054 8.267144 6.066346 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983411 4.821882 0.000000 39 H 3.133838 4.672217 2.394668 0.000000 40 H 4.961184 6.180775 6.006827 4.954205 0.000000 41 H 4.505161 6.274349 4.731615 2.501101 4.303187 42 H 6.195780 7.016075 4.496710 5.224877 4.234229 43 H 6.849200 5.674914 6.556656 8.261221 9.376042 44 H 7.091666 8.242643 3.647985 4.460050 6.724187 45 H 7.970155 6.712374 7.409557 9.223220 11.207140 46 H 5.513628 4.974349 4.242925 5.854039 9.416271 47 H 9.700414 8.515547 8.757524 10.637811 13.290363 48 H 7.821831 7.237574 6.324796 7.910423 11.839956 41 42 43 44 45 41 H 0.000000 42 H 5.989779 0.000000 43 H 10.432950 7.587136 0.000000 44 H 5.409285 4.166865 9.274819 0.000000 45 H 11.589689 9.337796 2.281252 10.236689 0.000000 46 H 8.334645 7.935752 4.777580 7.401085 4.298872 47 H 13.105044 11.246561 4.716190 11.429271 2.459455 48 H 10.351869 10.136384 6.332087 8.995999 4.963540 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628040 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1766102227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1223512974 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2406 904. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3424 3124. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001187 -0.000001817 -0.000001639 2 9 0.000000793 -0.000001192 0.000000980 3 9 -0.000000686 0.000000869 0.000002705 4 8 -0.000000679 0.000000742 0.000000394 5 7 0.000000352 -0.000000683 0.000002186 6 7 0.000000233 -0.000000155 -0.000001400 7 7 -0.000000090 0.000000139 0.000002560 8 7 0.000000251 -0.000000346 0.000003900 9 7 -0.000000833 0.000001226 -0.000003400 10 6 0.000000145 -0.000000109 0.000000779 11 6 0.000000152 -0.000000004 -0.000000543 12 6 0.000000540 -0.000000647 0.000001149 13 6 -0.000000120 0.000000368 0.000000936 14 6 -0.000000345 0.000000407 -0.000001332 15 6 0.000000416 -0.000000589 -0.000000857 16 6 0.000000146 -0.000000452 0.000001636 17 6 -0.000000900 0.000001114 0.000001422 18 6 0.000000330 -0.000000772 -0.000001920 19 6 0.000000120 -0.000000168 0.000001877 20 6 -0.000001060 0.000001291 0.000002070 21 6 0.000000745 -0.000000852 0.000003218 22 6 0.000001244 -0.000001532 -0.000001794 23 6 -0.000000428 0.000000783 0.000002019 24 6 0.000000361 -0.000000311 -0.000002166 25 6 -0.000000384 0.000000128 0.000004059 26 6 0.000000703 -0.000000763 -0.000002812 27 6 -0.000000412 0.000000668 -0.000002053 28 6 0.000000229 -0.000000455 -0.000002979 29 6 -0.000000657 0.000000952 -0.000002155 30 6 -0.000000292 0.000000532 -0.000002923 31 6 -0.000000604 0.000000920 -0.000003112 32 1 0.000000551 -0.000000740 -0.000000577 33 1 0.000000525 -0.000000760 0.000000904 34 1 0.000000879 -0.000001402 0.000001074 35 1 -0.000000736 0.000001085 -0.000001298 36 1 -0.000000588 0.000000836 -0.000000899 37 1 -0.000000234 0.000000371 -0.000002077 38 1 -0.000000590 0.000000860 0.000001323 39 1 -0.000001106 0.000001610 0.000001377 40 1 0.000000453 -0.000000684 0.000002010 41 1 -0.000001464 0.000001996 0.000002280 42 1 0.000000964 -0.000001474 0.000003124 43 1 0.000001597 -0.000002079 -0.000002226 44 1 -0.000000551 0.000000675 0.000004222 45 1 0.000001034 -0.000001460 -0.000003020 46 1 -0.000000626 0.000000950 -0.000001427 47 1 0.000000591 -0.000000748 -0.000003581 48 1 -0.000001154 0.000001672 -0.000002016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004222 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000054 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= 9.09D-12 DEPred=-2.45D-11 R=-3.71D-01 Trust test=-3.71D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-5.69853748D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45566 0.54434 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 -0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 -0.00000 -0.00000 -0.00000 2.73025 R9 2.53369 0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 -0.00000 0.00000 2.50222 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 -0.00000 0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 -0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.487820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632904 2.627161 2 9 0 -3.562646 -1.018316 1.751365 3 9 0 -6.953611 -0.906260 -1.480903 4 8 0 -0.769908 0.275724 -1.203481 5 7 0 -2.138950 1.986191 0.764092 6 7 0 1.556367 -1.068365 0.257616 7 7 0 -1.855391 2.696724 -0.349236 8 7 0 -3.726570 3.486149 0.631565 9 7 0 8.613730 0.927734 -1.745971 10 6 0 -1.497855 -0.216104 -0.101696 11 6 0 -0.873058 -1.582472 0.305143 12 6 0 -1.381975 0.793746 1.068189 13 6 0 -2.971751 -0.418646 -0.466331 14 6 0 -0.802267 -2.536177 -0.888781 15 6 0 0.489350 -1.405867 0.914313 16 6 0 -3.934342 -0.803536 0.467694 17 6 0 -3.417778 -0.208102 -1.772175 18 6 0 2.655959 -0.964144 1.077936 19 6 0 -5.274486 -0.974059 0.158752 20 6 0 -4.752327 -0.368034 -2.134228 21 6 0 -3.261097 2.458879 1.325351 22 6 0 2.411910 -1.233570 2.402324 23 6 0 -5.660336 -0.748622 -1.156081 24 6 0 3.943105 -0.572114 0.491568 25 6 0 -2.836275 3.584668 -0.383295 26 6 0 5.139614 -0.645011 1.221763 27 6 0 3.982986 -0.109324 -0.832963 28 6 0 6.342532 -0.258805 0.652488 29 6 0 5.180520 0.278041 -1.414089 30 6 0 6.367942 0.206258 -0.671337 31 6 0 7.605678 0.603721 -1.263622 32 1 0 -1.531017 -2.008843 1.069242 33 1 0 -0.331485 1.063788 1.198748 34 1 0 -1.765600 0.383490 2.000922 35 1 0 -0.133806 -2.135184 -1.652086 36 1 0 -1.794017 -2.674807 -1.327285 37 1 0 -0.424446 -3.511196 -0.570299 38 1 0 -0.985481 1.225367 -1.277941 39 1 0 -2.686371 0.083337 -2.517770 40 1 0 -5.988713 -1.269672 0.918515 41 1 0 -5.088765 -0.202640 -3.151984 42 1 0 -3.687210 2.036003 2.224053 43 1 0 3.095208 -1.209211 3.239883 44 1 0 -2.900736 4.328107 -1.165708 45 1 0 5.137240 -1.017381 2.241162 46 1 0 3.057543 -0.056022 -1.396275 47 1 0 7.264156 -0.319531 1.222262 48 1 0 5.204186 0.637811 -2.437790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545649 4.266736 6.301764 0.000000 5 N 4.998345 3.468239 6.048738 2.944710 0.000000 6 N 2.562172 5.332737 8.687257 3.058256 4.821016 7 N 5.869796 4.596603 6.344605 2.787337 1.350837 8 N 7.094569 4.644462 5.845474 4.734562 2.188144 9 N 9.345232 12.817277 15.677241 9.421893 11.092379 10 C 3.815783 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373409 2.395721 3.814247 12 C 3.593739 2.916440 6.358539 2.409036 1.444788 13 C 4.998380 2.372116 4.137913 2.423563 2.826790 14 C 3.952743 4.110227 6.391108 2.829642 4.997052 15 C 1.749184 4.155661 7.834815 2.983040 4.293785 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233250 3.618393 3.615851 2.751130 3.589286 18 C 2.536737 6.255197 9.944589 4.298686 5.638629 19 C 6.554719 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557672 21 C 5.883996 3.516149 5.730085 4.167395 1.340768 22 C 1.712529 6.013767 10.143942 5.040214 5.810421 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623809 11.078840 5.079813 6.603830 25 C 7.016575 5.125608 6.190770 3.986439 2.087555 26 C 4.702765 8.726348 12.394303 6.453837 7.753075 27 C 4.966844 8.027551 10.984720 4.782839 6.664823 28 C 6.077139 9.994845 13.481764 7.370017 8.774281 29 C 6.285551 9.388481 12.191971 5.954154 7.825400 30 C 6.759512 10.294932 13.392418 7.157995 8.808849 31 C 8.184059 11.681293 14.638994 8.382222 10.048912 32 H 2.797433 2.360921 6.092901 3.311163 4.052530 33 H 3.241584 3.883418 7.410409 2.565923 2.075255 34 H 3.293321 2.292752 6.379813 3.357263 2.058590 35 H 4.400729 4.958610 6.931760 2.533446 5.181144 36 H 4.822406 3.917920 5.456442 3.125661 5.120326 37 H 3.893456 4.631724 7.088362 3.855000 5.911124 38 H 5.145159 4.566463 6.340630 0.976646 2.465611 39 H 6.426970 4.495221 4.501525 2.331781 3.832902 40 H 6.972901 2.577328 2.611570 5.841835 5.044320 41 H 8.347079 5.199730 2.601008 4.762145 5.369175 42 H 5.780779 3.093189 5.749173 4.832931 2.128633 43 H 2.449400 6.824891 11.106591 6.073519 6.613361 44 H 7.958264 6.126311 6.627499 4.578610 3.128740 45 H 4.435313 8.713662 12.651276 6.959316 8.009127 46 H 4.893348 7.393277 10.047550 3.846635 5.986765 47 H 6.780769 10.862223 14.484345 8.413367 9.692506 48 H 7.109453 9.856425 12.292754 6.111008 8.123535 6 7 8 9 10 6 N 0.000000 7 N 5.117055 0.000000 8 N 6.985189 2.255322 0.000000 9 N 7.602970 10.709000 12.825022 0.000000 10 C 3.191195 2.945110 4.383095 10.308063 0.000000 11 C 2.483680 4.438999 5.825805 10.025335 1.556552 12 C 3.571881 2.419616 3.596777 10.385161 1.549792 13 C 4.631424 3.311419 4.125839 11.733439 1.531781 14 C 3.005304 5.365019 6.865232 10.069482 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501104 4.152256 4.297839 12.858916 2.570165 17 C 5.440792 3.592189 4.418236 12.085032 2.544930 18 C 1.375824 5.982562 7.793654 6.859204 4.382382 19 C 6.832220 5.042113 4.744791 14.146637 3.860735 20 C 6.783141 4.579430 4.853505 13.434331 3.840033 21 C 6.065432 2.199277 1.324117 12.360782 3.507280 22 C 2.314956 6.420915 7.943065 7.768022 4.753064 23 C 7.360813 5.196057 4.986823 14.384265 4.326840 24 C 2.448983 6.709307 8.678307 5.391741 5.484774 25 C 6.430925 1.323533 1.353615 11.832954 4.039373 26 C 3.734765 7.909824 9.799186 4.832231 6.781704 27 C 2.828003 6.495733 8.631890 4.832480 5.530441 28 C 4.870184 8.771804 10.742995 3.509818 7.876693 29 C 4.212112 7.515848 9.685707 3.509869 6.824020 30 C 5.063484 8.598219 10.693662 2.592090 7.897699 31 C 6.457879 9.732861 11.845674 1.163535 9.213930 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999299 2.717540 4.209053 9.418427 2.165571 34 H 4.022743 3.298842 3.917529 11.048344 2.202771 35 H 2.764371 5.292316 7.051411 9.268747 2.819080 36 H 4.039509 5.460191 6.747535 11.021560 2.763150 37 H 3.252151 6.374538 7.830155 10.137798 3.497059 38 H 3.752350 1.945283 4.033722 9.615222 1.929745 39 H 5.199039 3.496120 4.751784 11.357859 2.709179 40 H 7.576644 5.867183 5.274226 15.005313 4.724261 41 H 7.518818 5.168792 5.456920 13.820745 4.711589 42 H 6.403052 3.227062 2.154179 12.973144 3.908244 43 H 3.358837 7.255793 8.682533 7.738176 5.766164 44 H 7.142376 2.102567 2.149672 12.020074 4.873402 45 H 4.093862 8.330763 10.071728 5.636194 7.082056 46 H 2.452289 5.728072 7.917278 5.653431 4.738482 47 H 5.836964 9.733115 11.645951 3.491050 8.862077 48 H 4.845909 7.644528 9.863690 3.491083 7.148697 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060893 0.000000 15 C 1.502808 2.892029 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827788 4.486794 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403996 5.861182 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851627 5.829163 20 C 4.740688 4.792127 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402057 5.991562 5.401024 22 C 3.912916 4.503719 6.154437 4.781118 2.437232 23 C 5.074300 5.062672 2.795197 5.183400 6.522050 24 C 4.924530 5.527615 6.982575 5.318032 3.578027 25 C 5.570235 3.465695 4.006467 6.469734 6.135879 26 C 6.153962 6.680174 8.288254 6.583073 4.722116 27 C 5.200636 5.763048 6.971261 5.365760 4.115761 28 C 7.344214 7.806963 9.382600 7.655723 5.970263 29 C 6.562246 7.035196 8.236695 6.632459 5.501279 30 C 7.522310 7.964440 9.362820 7.679852 6.298498 31 C 8.895472 9.287161 10.656591 8.982929 7.708695 32 H 1.094783 2.806549 2.638641 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187978 2.617989 34 H 2.745415 1.088793 2.861042 4.219342 3.076900 35 H 2.163962 4.187655 3.522280 1.090995 2.739823 36 H 2.169374 4.235437 2.686738 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733405 38 H 3.225330 2.418228 2.703101 3.786057 3.728873 39 H 3.745914 3.881396 2.131158 3.614597 4.907355 40 H 5.161782 5.049964 3.426966 5.636451 6.479496 41 H 5.623865 5.704642 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711515 6.238386 5.568262 43 H 4.949662 5.364071 7.153252 5.830696 3.498206 44 H 6.419489 4.448443 4.798524 7.183221 6.978369 45 H 6.339651 6.867037 8.569991 6.883388 4.849158 46 H 4.546921 5.148301 6.111356 4.615935 3.708977 47 H 8.285552 8.718870 10.374728 8.627700 6.868257 48 H 7.027534 7.462822 8.476362 6.967863 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620443 6.751668 0.000000 19 C 1.385825 2.786133 7.983544 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439794 4.090477 6.840311 4.147258 4.709978 22 C 6.648506 7.243155 1.373373 8.011345 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880881 7.709710 1.467739 9.232351 9.085537 25 C 4.602855 4.080715 7.279528 5.198142 4.728729 26 C 9.106614 9.076536 2.508201 10.473383 10.449397 27 C 8.053429 7.460776 2.478558 9.350511 8.835492 28 C 10.292960 10.057098 3.777476 11.649484 11.440001 29 C 9.369718 8.619471 3.758539 10.646536 9.979853 30 C 10.414131 9.856158 4.267155 11.731510 11.230772 31 C 11.753718 11.065002 5.695683 13.054163 12.426688 32 H 2.755103 3.856966 4.315350 3.989152 4.830249 33 H 4.123338 4.468701 3.612745 5.446804 5.718626 34 H 2.909168 4.161242 4.713619 4.189131 5.156044 35 H 4.550915 3.809533 4.075187 5.572606 4.968502 36 H 3.362231 2.986496 5.339826 4.149038 3.837181 37 H 4.552825 4.616814 4.323546 5.521908 5.572781 38 H 3.982395 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651539 1.083857 3.414797 41 H 3.846536 2.167049 8.857362 3.404489 1.084607 42 H 3.347963 4.591126 7.109871 3.980627 5.090038 43 H 7.567310 8.279005 2.219687 8.921909 9.548427 44 H 5.483622 4.605684 7.994919 5.958343 5.140055 45 H 9.245783 9.484204 2.740927 10.618020 10.833708 46 H 7.274586 6.488004 2.666022 8.525468 7.850859 47 H 11.234322 11.094268 4.655302 12.600675 12.476548 48 H 9.697011 8.688894 4.628180 10.915252 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711890 8.835076 0.000000 24 C 7.860193 2.536349 9.745356 0.000000 25 C 2.089819 7.649741 5.229715 8.000263 0.000000 26 C 8.956383 3.029933 11.059104 1.403614 9.169580 27 C 7.983153 3.768194 9.669890 1.403619 7.768533 28 C 10.003412 4.411562 12.148238 2.425141 10.004781 29 C 9.139009 4.951280 10.892417 2.426003 8.733002 30 C 10.088580 5.212551 12.075853 2.799651 9.808886 31 C 11.323921 6.617403 13.335199 4.228206 10.894743 32 H 4.797844 4.233773 4.857107 5.688929 5.924604 33 H 3.247296 3.775271 6.101368 4.631241 3.889945 34 H 2.645779 4.497510 5.139778 5.981691 4.132600 35 H 6.304799 4.871532 5.719362 4.864118 6.452123 36 H 5.961839 5.803186 4.322953 6.375273 6.415485 37 H 6.876181 4.697763 5.948907 5.370407 7.496878 38 H 3.671118 5.579694 5.075997 5.536520 3.129238 39 H 4.554458 7.206528 3.375028 7.309971 4.103386 40 H 4.637617 8.530736 2.164087 9.965434 5.932722 41 H 5.520016 9.390063 2.146722 9.746110 5.204139 42 H 1.080769 6.922511 4.803402 8.247756 3.149717 43 H 7.584387 1.081201 9.807966 2.945854 8.443411 44 H 3.135163 8.478639 5.778292 8.578863 1.081215 45 H 9.135379 2.738637 11.322594 2.164555 9.573065 46 H 7.325106 4.028997 8.748645 2.148144 7.001274 47 H 10.886282 5.076643 13.148503 3.409853 10.947113 48 H 9.441321 5.892841 11.027366 3.411068 8.806471 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810332 6.134394 8.076453 7.512756 8.386289 33 H 5.731793 4.911080 6.825699 6.150327 7.008202 34 H 7.024733 6.428064 8.244551 7.740930 8.563111 35 H 6.187777 4.660799 7.125645 5.841435 6.979753 36 H 7.661132 6.340332 8.715503 7.574365 8.680344 37 H 6.510397 5.573794 7.606921 6.818060 7.743785 38 H 6.874855 5.163824 7.721989 6.239835 7.448449 39 H 8.704059 6.881571 9.575421 7.946320 9.241483 40 H 11.149970 10.190626 12.375469 11.514696 12.545633 41 H 11.133063 9.363933 12.047893 10.426387 11.729320 42 H 9.279291 8.531101 10.408251 9.744903 10.622491 43 H 2.927580 4.311145 4.259460 5.312240 5.292635 44 H 9.750854 8.196777 10.477767 9.042756 10.155906 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323070 3.301016 0.000000 34 H 9.926057 2.578044 1.778475 0.000000 35 H 8.219010 3.061664 4.289494 4.727678 0.000000 36 H 9.955253 2.501203 4.743093 4.520060 1.775665 37 H 9.049649 2.483879 4.905980 4.855764 1.774301 38 H 8.613633 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310303 4.507691 4.621308 3.490965 40 H 13.895280 4.521078 6.125993 4.662535 6.452677 41 H 12.859433 5.808501 6.569963 6.159498 5.525942 42 H 11.905655 4.726895 3.641063 2.544243 6.711925 43 H 6.626660 5.172336 4.590750 5.263000 5.934250 44 H 11.147439 6.857701 4.779904 5.184215 7.047454 45 H 4.583085 6.842664 5.943471 7.047648 6.647616 46 H 4.597651 5.563018 4.412893 5.915811 3.817468 47 H 2.673696 8.957247 7.720615 9.090492 8.141764 48 H 2.673387 8.041580 6.636982 8.267089 6.066382 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983405 4.821882 0.000000 39 H 3.133833 4.672217 2.394668 0.000000 40 H 4.961199 6.180781 6.006826 4.954205 0.000000 41 H 4.505163 6.274353 4.731615 2.501101 4.303187 42 H 6.195798 7.016085 4.496713 5.224889 4.234245 43 H 6.849198 5.674909 6.556671 8.261229 9.376035 44 H 7.091667 8.242645 3.647985 4.460056 6.724189 45 H 7.970144 6.712360 7.409569 9.223226 11.207135 46 H 5.513658 4.974406 4.242877 5.854034 9.416259 47 H 9.700413 8.515551 8.757525 10.637816 13.290356 48 H 7.821860 7.237630 6.324750 7.910419 11.839943 41 42 43 44 45 41 H 0.000000 42 H 5.989795 0.000000 43 H 10.432955 7.587128 0.000000 44 H 5.409292 4.166864 9.274830 0.000000 45 H 11.589694 9.337792 2.281258 10.236702 0.000000 46 H 8.334647 7.935681 4.777575 7.401002 4.298872 47 H 13.105051 11.246535 4.716191 11.429259 2.459456 48 H 10.351873 10.136303 6.332081 8.995901 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769587827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1226998969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2773 2527. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2250 2165. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001265 -0.000001732 -0.000001408 2 9 0.000000840 -0.000001210 0.000001062 3 9 -0.000000684 0.000000881 0.000002681 4 8 -0.000000562 0.000000750 0.000000542 5 7 0.000000201 -0.000000534 0.000002451 6 7 0.000000154 -0.000000174 -0.000001442 7 7 -0.000000097 0.000000199 0.000002629 8 7 0.000000256 -0.000000551 0.000004150 9 7 -0.000000840 0.000001207 -0.000003388 10 6 -0.000000048 0.000000012 0.000000620 11 6 0.000000146 -0.000000219 -0.000000647 12 6 0.000000526 -0.000000738 0.000001202 13 6 -0.000000226 0.000000262 0.000001121 14 6 -0.000000376 0.000000563 -0.000001272 15 6 0.000000461 -0.000000602 -0.000001080 16 6 0.000000224 -0.000000346 0.000001253 17 6 -0.000000783 0.000001112 0.000001542 18 6 0.000000499 -0.000000698 -0.000001869 19 6 0.000000111 -0.000000179 0.000001864 20 6 -0.000000979 0.000001340 0.000002001 21 6 0.000000650 -0.000000923 0.000003132 22 6 0.000001127 -0.000001574 -0.000001851 23 6 -0.000000523 0.000000677 0.000002226 24 6 0.000000286 -0.000000288 -0.000002187 25 6 -0.000000230 0.000000252 0.000003674 26 6 0.000000592 -0.000000759 -0.000002783 27 6 -0.000000395 0.000000577 -0.000001932 28 6 0.000000299 -0.000000373 -0.000003098 29 6 -0.000000638 0.000000961 -0.000002209 30 6 -0.000000310 0.000000504 -0.000002837 31 6 -0.000000550 0.000000917 -0.000003146 32 1 0.000000542 -0.000000736 -0.000000570 33 1 0.000000560 -0.000000799 0.000000885 34 1 0.000000947 -0.000001341 0.000001080 35 1 -0.000000748 0.000001066 -0.000001300 36 1 -0.000000573 0.000000839 -0.000000886 37 1 -0.000000219 0.000000355 -0.000002080 38 1 -0.000000596 0.000000829 0.000001299 39 1 -0.000001171 0.000001612 0.000001340 40 1 0.000000457 -0.000000685 0.000001992 41 1 -0.000001471 0.000002005 0.000002260 42 1 0.000001045 -0.000001489 0.000003039 43 1 0.000001546 -0.000002107 -0.000002223 44 1 -0.000000581 0.000000731 0.000004213 45 1 0.000001065 -0.000001428 -0.000003046 46 1 -0.000000648 0.000000932 -0.000001441 47 1 0.000000593 -0.000000737 -0.000003572 48 1 -0.000001143 0.000001640 -0.000001995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004213 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000018 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= -1.27D-11 DEPred=-2.49D-11 R= 5.12D-01 Trust test= 5.12D-01 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-4.09842175D-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= 1.87190244D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 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2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00000 -0.00000 0.02243 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.052867D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632888 2.627163 2 9 0 -3.562648 -1.018325 1.751360 3 9 0 -6.953605 -0.906267 -1.480916 4 8 0 -0.769907 0.275737 -1.203472 5 7 0 -2.138961 1.986191 0.764104 6 7 0 1.556370 -1.068362 0.257615 7 7 0 -1.855401 2.696730 -0.349219 8 7 0 -3.726591 3.486139 0.631576 9 7 0 8.613739 0.927703 -1.745983 10 6 0 -1.497856 -0.216098 -0.101692 11 6 0 -0.873055 -1.582466 0.305143 12 6 0 -1.381982 0.793748 1.068198 13 6 0 -2.971751 -0.418643 -0.466331 14 6 0 -0.802262 -2.536167 -0.888784 15 6 0 0.489352 -1.405859 0.914313 16 6 0 -3.934342 -0.803541 0.467689 17 6 0 -3.417774 -0.208094 -1.772176 18 6 0 2.655962 -0.964137 1.077936 19 6 0 -5.274485 -0.974067 0.158742 20 6 0 -4.752322 -0.368030 -2.134233 21 6 0 -3.261114 2.458869 1.325359 22 6 0 2.411911 -1.233556 2.402325 23 6 0 -5.660332 -0.748625 -1.156091 24 6 0 3.943108 -0.572113 0.491567 25 6 0 -2.836290 3.584669 -0.383279 26 6 0 5.139615 -0.644994 1.221767 27 6 0 3.982994 -0.109347 -0.832972 28 6 0 6.342535 -0.258796 0.652490 29 6 0 5.180529 0.278010 -1.414101 30 6 0 6.367948 0.206243 -0.671344 31 6 0 7.605687 0.603697 -1.263632 32 1 0 -1.531014 -2.008841 1.069240 33 1 0 -0.331494 1.063793 1.198760 34 1 0 -1.765607 0.383487 2.000929 35 1 0 -0.133804 -2.135169 -1.652089 36 1 0 -1.794012 -2.674798 -1.327288 37 1 0 -0.424438 -3.511185 -0.570306 38 1 0 -0.985483 1.225380 -1.277929 39 1 0 -2.686367 0.083351 -2.517768 40 1 0 -5.988713 -1.269686 0.918502 41 1 0 -5.088758 -0.202632 -3.151989 42 1 0 -3.687229 2.035986 2.224056 43 1 0 3.095208 -1.209195 3.239885 44 1 0 -2.900752 4.328112 -1.165689 45 1 0 5.137238 -1.017345 2.241173 46 1 0 3.057552 -0.056057 -1.396289 47 1 0 7.264157 -0.319509 1.222268 48 1 0 5.204198 0.637762 -2.437809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454875 0.000000 3 F 8.771110 4.686017 0.000000 4 O 4.545641 4.266736 6.301765 0.000000 5 N 4.998336 3.468239 6.048738 2.944710 0.000000 6 N 2.562172 5.332741 8.687258 3.058258 4.821026 7 N 5.869786 4.596604 6.344605 2.787338 1.350837 8 N 7.094561 4.644458 5.845466 4.734560 2.188144 9 N 9.345232 12.817287 15.677242 9.421900 11.092407 10 C 3.815778 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373409 2.395721 3.814247 12 C 3.593730 2.916440 6.358539 2.409036 1.444788 13 C 4.998378 2.372116 4.137913 2.423563 2.826789 14 C 3.952747 4.110224 6.391105 2.829643 4.997052 15 C 1.749184 4.155664 7.834815 2.983037 4.293786 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233248 3.618393 3.615851 2.751130 3.589285 18 C 2.536737 6.255202 9.944589 4.298684 5.638636 19 C 6.554720 2.338541 2.347876 4.869175 4.354435 20 C 7.394371 4.115342 2.358425 4.140095 4.557671 21 C 5.883988 3.516145 5.730079 4.167393 1.340768 22 C 1.712529 6.013771 10.143943 5.040209 5.810420 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623816 11.078841 5.079815 6.603845 25 C 7.016566 5.125606 6.190767 3.986438 2.087555 26 C 4.702765 8.726353 12.394303 6.453835 7.753081 27 C 4.966845 8.027561 10.984722 4.782847 6.664853 28 C 6.077140 9.994851 13.481765 7.370016 8.774292 29 C 6.285552 9.388492 12.191972 5.954163 7.825432 30 C 6.759513 10.294941 13.392419 7.158000 8.808873 31 C 8.184060 11.681303 14.638995 8.382227 10.048938 32 H 2.797434 2.360921 6.092903 3.311163 4.052529 33 H 3.241573 3.883419 7.410409 2.565923 2.075255 34 H 3.293314 2.292753 6.379814 3.357263 2.058590 35 H 4.400734 4.958607 6.931753 2.533447 5.181144 36 H 4.822409 3.917914 5.456438 3.125665 5.120325 37 H 3.893464 4.631722 7.088360 3.855000 5.911124 38 H 5.145150 4.566463 6.340631 0.976646 2.465612 39 H 6.426967 4.495221 4.501525 2.331782 3.832902 40 H 6.972903 2.577328 2.611570 5.841836 5.044320 41 H 8.347078 5.199730 2.601008 4.762146 5.369174 42 H 5.780773 3.093183 5.749164 4.832929 2.128633 43 H 2.449399 6.824895 11.106592 6.073513 6.613359 44 H 7.958254 6.126309 6.627496 4.578610 3.128740 45 H 4.435313 8.713665 12.651276 6.959311 8.009122 46 H 4.893348 7.393288 10.047552 3.846649 5.986804 47 H 6.780769 10.862228 14.484345 8.413365 9.692512 48 H 7.109454 9.856437 12.292756 6.111021 8.123576 6 7 8 9 10 6 N 0.000000 7 N 5.117064 0.000000 8 N 6.985198 2.255322 0.000000 9 N 7.602969 10.709029 12.825058 0.000000 10 C 3.191199 2.945111 4.383092 10.308072 0.000000 11 C 2.483680 4.438999 5.825803 10.025335 1.556552 12 C 3.571891 2.419616 3.596776 10.385182 1.549792 13 C 4.631426 3.311420 4.125834 11.733445 1.531780 14 C 3.005300 5.365021 6.865228 10.069472 2.546780 15 C 1.297568 4.891382 6.464191 8.861623 2.529189 16 C 5.501107 4.152257 4.297834 12.858923 2.570165 17 C 5.440792 3.592189 4.418229 12.085034 2.544930 18 C 1.375824 5.982568 7.793662 6.859205 4.382384 19 C 6.832221 5.042114 4.744785 14.146642 3.860734 20 C 6.783141 4.579430 4.853498 13.434331 3.840033 21 C 6.065442 2.199277 1.324117 12.360816 3.507278 22 C 2.314956 6.420911 7.943065 7.768023 4.753062 23 C 7.360814 5.196058 4.986816 14.384268 4.326840 24 C 2.448983 6.709319 8.678323 5.391741 5.484779 25 C 6.430934 1.323533 1.353615 11.832988 4.039372 26 C 3.734766 7.909827 9.799193 4.832231 6.781705 27 C 2.828002 6.495763 8.631924 4.832480 5.530451 28 C 4.870184 8.771813 10.743010 3.509818 7.876696 29 C 4.212111 7.515882 9.685745 3.509869 6.824030 30 C 5.063484 8.598242 10.693691 2.592090 7.897706 31 C 6.457879 9.732888 11.845708 1.163535 9.213938 32 H 3.327938 4.925409 5.933541 10.929995 2.141520 33 H 2.999311 2.717539 4.209054 9.418452 2.165571 34 H 4.022752 3.298842 3.917529 11.048364 2.202772 35 H 2.764369 5.292317 7.051407 9.268738 2.819079 36 H 4.039507 5.460193 6.747530 11.021552 2.763151 37 H 3.252143 6.374539 7.830152 10.137780 3.497059 38 H 3.752354 1.945284 4.033722 9.615236 1.929745 39 H 5.199039 3.496121 4.751778 11.357860 2.709179 40 H 7.576647 5.867184 5.274220 15.005319 4.724260 41 H 7.518817 5.168793 5.456912 13.820743 4.711589 42 H 6.403062 3.227062 2.154179 12.973178 3.908240 43 H 3.358837 7.255787 8.682533 7.738178 5.766161 44 H 7.142384 2.102567 2.149672 12.020109 4.873402 45 H 4.093864 8.330755 10.071724 5.636194 7.082054 46 H 2.452287 5.728115 7.917321 5.653431 4.738496 47 H 5.836965 9.733119 11.645961 3.491050 8.862078 48 H 4.845907 7.644573 9.863740 3.491083 7.148710 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060891 0.000000 15 C 1.502808 2.892031 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827785 4.486795 17 C 3.560863 3.635362 1.395886 3.611261 4.890552 18 C 3.665174 4.404003 5.861184 4.277684 2.217225 19 C 4.445691 4.370796 2.449857 4.851623 5.829164 20 C 4.740688 4.792127 2.440265 4.674926 6.151900 21 C 4.803754 2.523866 3.402052 5.991558 5.401026 22 C 3.912916 4.503719 6.154436 4.781119 2.437232 23 C 5.074299 5.062672 2.795197 5.183397 6.522050 24 C 4.924530 5.527627 6.982578 5.318028 3.578027 25 C 5.570234 3.465695 4.006464 6.469733 6.135880 26 C 6.153963 6.680179 8.288255 6.583074 4.722117 27 C 5.200634 5.763072 6.971267 5.365747 4.115760 28 C 7.344215 7.806973 9.382602 7.655721 5.970264 29 C 6.562244 7.035222 8.236702 6.632446 5.501279 30 C 7.522309 7.964458 9.362825 7.679844 6.298498 31 C 8.895472 9.287181 10.656596 8.982920 7.708695 32 H 1.094783 2.806548 2.638642 2.154765 2.114112 33 H 2.845088 1.092472 3.455590 4.187980 2.617992 34 H 2.745416 1.088793 2.861043 4.219342 3.076903 35 H 2.163962 4.187656 3.522276 1.090995 2.739824 36 H 2.169374 4.235437 2.686736 1.093193 3.442199 37 H 2.165092 4.704682 4.007921 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786058 3.728871 39 H 3.745914 3.881396 2.131158 3.614597 4.907353 40 H 5.161782 5.049964 3.426966 5.636446 6.479497 41 H 5.623865 5.704641 3.426534 5.379733 7.006988 42 H 4.969407 2.862400 3.711509 6.238381 5.568264 43 H 4.949662 5.364069 7.153251 5.830698 3.498206 44 H 6.419488 4.448443 4.798523 7.183220 6.978369 45 H 6.339653 6.867034 8.569990 6.883394 4.849159 46 H 4.546919 5.148332 6.111365 4.615915 3.708976 47 H 8.285553 8.718876 10.374729 8.627701 6.868258 48 H 7.027532 7.462853 8.476370 6.967845 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620446 6.751667 0.000000 19 C 1.385825 2.786133 7.983546 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439789 4.090471 6.840320 4.147252 4.709971 22 C 6.648508 7.243153 1.373373 8.011347 8.523833 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880885 7.709710 1.467739 9.232355 9.085537 25 C 4.602853 4.080712 7.279535 5.198140 4.728725 26 C 9.106617 9.076535 2.508201 10.473385 10.449396 27 C 8.053436 7.460779 2.478558 9.350517 8.835493 28 C 10.292963 10.057097 3.777477 11.649487 11.440000 29 C 9.369726 8.619474 3.758539 10.646542 9.979854 30 C 10.414137 9.856159 4.267155 11.731515 11.230772 31 C 11.753725 11.065004 5.695684 13.054168 12.426688 32 H 2.755104 3.856968 4.315350 3.989153 4.830251 33 H 4.123338 4.468700 3.612754 5.446804 5.718626 34 H 2.909170 4.161243 4.713627 4.189132 5.156045 35 H 4.550910 3.809528 4.075186 5.572601 4.968496 36 H 3.362225 2.986496 5.339825 4.149032 3.837179 37 H 4.552823 4.616813 4.323542 5.521906 5.572780 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524323 3.870426 2.149189 40 H 2.154289 3.869942 8.651542 1.083857 3.414797 41 H 3.846535 2.167049 8.857361 3.404489 1.084607 42 H 3.347956 4.591119 7.109881 3.980618 5.090030 43 H 7.567311 8.279003 2.219688 8.921911 9.548426 44 H 5.483620 4.605681 7.994925 5.958341 5.140052 45 H 9.245784 9.484202 2.740928 10.618022 10.833706 46 H 7.274595 6.488009 2.666022 8.525474 7.850861 47 H 11.234325 11.094267 4.655302 12.600678 12.476546 48 H 9.697019 8.688898 4.628180 10.915259 10.011796 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711884 8.835077 0.000000 24 C 7.860209 2.536350 9.745357 0.000000 25 C 2.089820 7.649739 5.229712 8.000277 0.000000 26 C 8.956392 3.029933 11.059105 1.403614 9.169585 27 C 7.983184 3.768196 9.669892 1.403619 7.768566 28 C 10.003426 4.411563 12.148239 2.425141 10.004792 29 C 9.139044 4.951281 10.892420 2.426003 8.733040 30 C 10.088607 5.212552 12.075855 2.799651 9.808912 31 C 11.323952 6.617404 13.335201 4.228206 10.894774 32 H 4.797841 4.233773 4.857109 5.688928 5.924602 33 H 3.247297 3.775269 6.101368 4.631256 3.889945 34 H 2.645779 4.497511 5.139779 5.981704 4.132600 35 H 6.304796 4.871534 5.719356 4.864115 6.452121 36 H 5.961834 5.803187 4.322948 6.375270 6.415484 37 H 6.876178 4.697765 5.948905 5.370398 7.496877 38 H 3.671117 5.579688 5.075997 5.536525 3.129238 39 H 4.554453 7.206524 3.375028 7.309970 4.103382 40 H 4.637612 8.530739 2.164087 9.965438 5.932720 41 H 5.520010 9.390061 2.146722 9.746108 5.204134 42 H 1.080769 6.922514 4.803393 8.247773 3.149717 43 H 7.584388 1.081201 9.807966 2.945855 8.443407 44 H 3.135163 8.478636 5.778289 8.578876 1.081215 45 H 9.135377 2.738636 11.322594 2.164555 9.573058 46 H 7.325146 4.028998 8.748648 2.148144 7.001318 47 H 10.886292 5.076643 13.148503 3.409853 10.947119 48 H 9.441365 5.892843 11.027369 3.411068 8.806521 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810333 6.134392 8.076454 7.512754 8.386288 33 H 5.731799 4.911110 6.825710 6.150358 7.008225 34 H 7.024739 6.428087 8.244561 7.740954 8.563129 35 H 6.187780 4.660786 7.125645 5.841421 6.979746 36 H 7.661134 6.340322 8.715502 7.574353 8.680337 37 H 6.510396 5.573773 7.606916 6.818037 7.743771 38 H 6.874853 5.163840 7.721991 6.239852 7.448459 39 H 8.704057 6.881573 9.575420 7.946321 9.241483 40 H 11.149973 10.190632 12.375473 11.514702 12.545639 41 H 11.133061 9.363932 12.047890 10.426386 11.729318 42 H 9.279301 8.531132 10.408267 9.744938 10.622519 43 H 2.927579 4.311148 4.259460 5.312243 5.292636 44 H 9.750858 8.196810 10.477779 9.042794 10.155933 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323094 3.301015 0.000000 34 H 9.926076 2.578043 1.778475 0.000000 35 H 8.219002 3.061664 4.289497 4.727679 0.000000 36 H 9.955245 2.501202 4.743094 4.520059 1.775665 37 H 9.049632 2.483880 4.905982 4.855764 1.774301 38 H 8.613646 4.033235 2.566671 3.473944 3.486924 39 H 10.381232 4.310306 4.507690 4.621309 3.490961 40 H 13.895285 4.521079 6.125993 4.662536 6.452671 41 H 12.859431 5.808503 6.569963 6.159498 5.525936 42 H 11.905686 4.726890 3.641065 2.544243 6.711920 43 H 6.626662 5.172336 4.590746 5.263000 5.934252 44 H 11.147471 6.857700 4.779904 5.184215 7.047452 45 H 4.583085 6.842666 5.943466 7.047647 6.647624 46 H 4.597651 5.563015 4.412933 5.915839 3.817446 47 H 2.673696 8.957247 7.720621 9.090498 8.141767 48 H 2.673387 8.041578 6.637019 8.267118 6.066363 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983408 4.821882 0.000000 39 H 3.133836 4.672218 2.394668 0.000000 40 H 4.961192 6.180779 6.006827 4.954205 0.000000 41 H 4.505163 6.274352 4.731615 2.501101 4.303187 42 H 6.195790 7.016080 4.496712 5.224884 4.234238 43 H 6.849199 5.674911 6.556663 8.261226 9.376038 44 H 7.091666 8.242644 3.647985 4.460053 6.724187 45 H 7.970150 6.712369 7.409562 9.223223 11.207137 46 H 5.513641 4.974375 4.242903 5.854037 9.416266 47 H 9.700414 8.515550 8.757524 10.637814 13.290359 48 H 7.821844 7.237601 6.324774 7.910422 11.839951 41 42 43 44 45 41 H 0.000000 42 H 5.989788 0.000000 43 H 10.432953 7.587132 0.000000 44 H 5.409288 4.166865 9.274825 0.000000 45 H 11.589692 9.337792 2.281254 10.236694 0.000000 46 H 8.334647 7.935718 4.777578 7.401047 4.298872 47 H 13.105048 11.246546 4.716190 11.429264 2.459456 48 H 10.351872 10.136346 6.332084 8.995954 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1767425575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1224836551 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1894. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2296 2031. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2266 83. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001219 -0.000001761 -0.000001499 2 9 0.000000817 -0.000001195 0.000000983 3 9 -0.000000687 0.000000877 0.000002692 4 8 -0.000000606 0.000000769 0.000000493 5 7 0.000000413 -0.000000628 0.000002259 6 7 0.000000200 -0.000000152 -0.000001379 7 7 -0.000000194 0.000000179 0.000002657 8 7 0.000000272 -0.000000356 0.000003939 9 7 -0.000000817 0.000001234 -0.000003396 10 6 0.000000042 -0.000000016 0.000000668 11 6 0.000000167 -0.000000133 -0.000000563 12 6 0.000000504 -0.000000681 0.000001171 13 6 -0.000000169 0.000000297 0.000001070 14 6 -0.000000365 0.000000498 -0.000001287 15 6 0.000000433 -0.000000614 -0.000001025 16 6 0.000000224 -0.000000403 0.000001502 17 6 -0.000000863 0.000001115 0.000001450 18 6 0.000000448 -0.000000726 -0.000001869 19 6 0.000000103 -0.000000174 0.000001877 20 6 -0.000001012 0.000001320 0.000002027 21 6 0.000000671 -0.000000907 0.000003173 22 6 0.000001201 -0.000001546 -0.000001902 23 6 -0.000000483 0.000000727 0.000002093 24 6 0.000000272 -0.000000304 -0.000002186 25 6 -0.000000295 0.000000166 0.000003858 26 6 0.000000625 -0.000000763 -0.000002818 27 6 -0.000000394 0.000000607 -0.000001939 28 6 0.000000289 -0.000000415 -0.000003041 29 6 -0.000000683 0.000000965 -0.000002202 30 6 -0.000000321 0.000000501 -0.000002835 31 6 -0.000000565 0.000000909 -0.000003144 32 1 0.000000535 -0.000000736 -0.000000578 33 1 0.000000545 -0.000000793 0.000000889 34 1 0.000000916 -0.000001378 0.000001103 35 1 -0.000000734 0.000001079 -0.000001313 36 1 -0.000000591 0.000000837 -0.000000897 37 1 -0.000000224 0.000000359 -0.000002078 38 1 -0.000000595 0.000000823 0.000001308 39 1 -0.000001142 0.000001611 0.000001353 40 1 0.000000449 -0.000000684 0.000002005 41 1 -0.000001461 0.000001997 0.000002287 42 1 0.000000987 -0.000001517 0.000003136 43 1 0.000001558 -0.000002098 -0.000002223 44 1 -0.000000568 0.000000694 0.000004239 45 1 0.000001058 -0.000001443 -0.000003038 46 1 -0.000000631 0.000000943 -0.000001433 47 1 0.000000589 -0.000000739 -0.000003589 48 1 -0.000001137 0.000001658 -0.000001999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004239 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000026 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= -1.46D-11 DEPred=-2.05D-12 R= 7.09D+00 Trust test= 7.09D+00 RLast= 3.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.18855196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190244D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 -0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 -0.00000 0.00000 0.00000 0.00000 2.08873 A79 2.10232 0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 -0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00000 -0.00000 3.12622 D5 -2.85312 0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 -0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 0.00000 0.00000 0.00001 0.00001 3.00616 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01163 0.00000 0.00000 0.00000 0.00000 -1.01163 D11 1.06832 0.00000 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0.00000 0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13430 0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-7.343795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632920 2.627158 2 9 0 -3.562643 -1.018309 1.751369 3 9 0 -6.953616 -0.906253 -1.480890 4 8 0 -0.769909 0.275711 -1.203490 5 7 0 -2.138940 1.986191 0.764080 6 7 0 1.556364 -1.068368 0.257616 7 7 0 -1.855382 2.696717 -0.349252 8 7 0 -3.726551 3.486158 0.631557 9 7 0 8.613722 0.927762 -1.745960 10 6 0 -1.497855 -0.216110 -0.101701 11 6 0 -0.873060 -1.582478 0.305143 12 6 0 -1.381968 0.793744 1.068180 13 6 0 -2.971752 -0.418649 -0.466331 14 6 0 -0.802271 -2.536188 -0.888778 15 6 0 0.489348 -1.405874 0.914312 16 6 0 -3.934342 -0.803532 0.467699 17 6 0 -3.417782 -0.208108 -1.772175 18 6 0 2.655957 -0.964150 1.077936 19 6 0 -5.274488 -0.974051 0.158760 20 6 0 -4.752332 -0.368038 -2.134223 21 6 0 -3.261080 2.458888 1.325344 22 6 0 2.411909 -1.233584 2.402323 23 6 0 -5.660340 -0.748618 -1.156073 24 6 0 3.943101 -0.572114 0.491570 25 6 0 -2.836261 3.584668 -0.383309 26 6 0 5.139613 -0.645025 1.221760 27 6 0 3.982980 -0.109304 -0.832954 28 6 0 6.342530 -0.258812 0.652488 29 6 0 5.180512 0.278068 -1.414078 30 6 0 6.367936 0.206272 -0.671330 31 6 0 7.605671 0.603743 -1.263612 32 1 0 -1.531021 -2.008845 1.069242 33 1 0 -0.331478 1.063783 1.198737 34 1 0 -1.765593 0.383492 2.000915 35 1 0 -0.133808 -2.135199 -1.652084 36 1 0 -1.794021 -2.674815 -1.327283 37 1 0 -0.424454 -3.511206 -0.570293 38 1 0 -0.985480 1.225355 -1.277952 39 1 0 -2.686376 0.083325 -2.517772 40 1 0 -5.988713 -1.269659 0.918526 41 1 0 -5.088773 -0.202647 -3.151979 42 1 0 -3.687191 2.036019 2.224050 43 1 0 3.095208 -1.209227 3.239881 44 1 0 -2.900722 4.328103 -1.165725 45 1 0 5.137240 -1.017411 2.241153 46 1 0 3.057534 -0.055991 -1.396263 47 1 0 7.264155 -0.319548 1.222258 48 1 0 5.204176 0.637854 -2.437774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545656 4.266737 6.301764 0.000000 5 N 4.998354 3.468240 6.048738 2.944710 0.000000 6 N 2.562172 5.332733 8.687258 3.058256 4.821007 7 N 5.869806 4.596603 6.344603 2.787336 1.350837 8 N 7.094577 4.644466 5.845481 4.734564 2.188144 9 N 9.345231 12.817268 15.677241 9.421888 11.092353 10 C 3.815788 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395722 3.814246 12 C 3.593747 2.916441 6.358538 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826790 14 C 3.952738 4.110230 6.391113 2.829641 4.997052 15 C 1.749183 4.155659 7.834815 2.983043 4.293783 16 C 5.235003 1.353551 3.594936 3.737816 3.330746 17 C 6.233253 3.618393 3.615851 2.751129 3.589286 18 C 2.536736 6.255192 9.944588 4.298688 5.638622 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394374 4.115342 2.358425 4.140093 4.557673 21 C 5.884003 3.516153 5.730091 4.167397 1.340768 22 C 1.712529 6.013764 10.143941 5.040221 5.810423 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623803 11.078840 5.079813 6.603817 25 C 7.016584 5.125609 6.190773 3.986440 2.087555 26 C 4.702764 8.726344 12.394303 6.453839 7.753070 27 C 4.966844 8.027542 10.984720 4.782832 6.664796 28 C 6.077139 9.994840 13.481764 7.370017 8.774270 29 C 6.285551 9.388472 12.191971 5.954147 7.825371 30 C 6.759511 10.294924 13.392418 7.157992 8.808828 31 C 8.184059 11.681285 14.638994 8.382217 10.048888 32 H 2.797431 2.360921 6.092900 3.311163 4.052530 33 H 3.241595 3.883418 7.410409 2.565925 2.075255 34 H 3.293328 2.292751 6.379811 3.357263 2.058590 35 H 4.400725 4.958614 6.931768 2.533446 5.181145 36 H 4.822403 3.917925 5.456448 3.125657 5.120327 37 H 3.893448 4.631725 7.088365 3.855000 5.911124 38 H 5.145167 4.566463 6.340630 0.976647 2.465611 39 H 6.426974 4.495221 4.501526 2.331779 3.832903 40 H 6.972899 2.577328 2.611570 5.841835 5.044320 41 H 8.347081 5.199730 2.601008 4.762144 5.369175 42 H 5.780785 3.093196 5.749181 4.832934 2.128633 43 H 2.449400 6.824888 11.106590 6.073526 6.613364 44 H 7.958273 6.126312 6.627501 4.578610 3.128740 45 H 4.435313 8.713659 12.651275 6.959321 8.009130 46 H 4.893347 7.393266 10.047549 3.846623 5.986730 47 H 6.780769 10.862218 14.484345 8.413369 9.692500 48 H 7.109453 9.856414 12.292754 6.110998 8.123498 6 7 8 9 10 6 N 0.000000 7 N 5.117047 0.000000 8 N 6.985180 2.255322 0.000000 9 N 7.602970 10.708975 12.824988 0.000000 10 C 3.191192 2.945109 4.383097 10.308056 0.000000 11 C 2.483680 4.438998 5.825807 10.025336 1.556551 12 C 3.571872 2.419616 3.596777 10.385141 1.549792 13 C 4.631422 3.311419 4.125844 11.733435 1.531781 14 C 3.005307 5.365018 6.865237 10.069490 2.546780 15 C 1.297568 4.891381 6.464189 8.861623 2.529189 16 C 5.501102 4.152255 4.297844 12.858910 2.570165 17 C 5.440792 3.592187 4.418242 12.085031 2.544930 18 C 1.375824 5.982558 7.793646 6.859204 4.382380 19 C 6.832218 5.042112 4.744798 14.146633 3.860735 20 C 6.783142 4.579429 4.853513 13.434331 3.840033 21 C 6.065422 2.199277 1.324117 12.360752 3.507283 22 C 2.314956 6.420919 7.943065 7.768021 4.753066 23 C 7.360813 5.196056 4.986831 14.384264 4.326840 24 C 2.448983 6.709295 8.678291 5.391741 5.484771 25 C 6.430916 1.323533 1.353615 11.832923 4.039375 26 C 3.734764 7.909821 9.799177 4.832231 6.781702 27 C 2.828005 6.495705 8.631860 4.832480 5.530432 28 C 4.870183 8.771795 10.742981 3.509818 7.876690 29 C 4.212113 7.515818 9.685672 3.509869 6.824011 30 C 5.063484 8.598198 10.693636 2.592090 7.897692 31 C 6.457880 9.732838 11.845643 1.163535 9.213923 32 H 3.327939 4.925408 5.933547 10.929997 2.141520 33 H 2.999287 2.717541 4.209052 9.418404 2.165571 34 H 4.022734 3.298841 3.917529 11.048325 2.202771 35 H 2.764374 5.292315 7.051416 9.268755 2.819080 36 H 4.039512 5.460189 6.747541 11.021568 2.763150 37 H 3.252158 6.374537 7.830159 10.137814 3.497059 38 H 3.752347 1.945282 4.033724 9.615210 1.929745 39 H 5.199040 3.496119 4.751790 11.357860 2.709178 40 H 7.576643 5.867182 5.274232 15.005308 4.724261 41 H 7.518820 5.168791 5.456928 13.820748 4.711589 42 H 6.403043 3.227062 2.154179 12.973113 3.908247 43 H 3.358837 7.255799 8.682534 7.738173 5.766166 44 H 7.142368 2.102566 2.149672 12.020042 4.873403 45 H 4.093860 8.330769 10.071730 5.636195 7.082057 46 H 2.452291 5.728035 7.917240 5.653431 4.738470 47 H 5.836964 9.733111 11.645942 3.491050 8.862075 48 H 4.845911 7.644488 9.863646 3.491083 7.148685 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060896 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827792 4.486793 17 C 3.560864 3.635362 1.395886 3.611265 4.890554 18 C 3.665174 4.403990 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851632 5.829162 20 C 4.740689 4.792127 2.440265 4.674932 6.151901 21 C 4.803758 2.523866 3.402062 5.991566 5.401023 22 C 3.912916 4.503721 6.154438 4.781117 2.437232 23 C 5.074300 5.062672 2.795197 5.183405 6.522050 24 C 4.924530 5.527604 6.982573 5.318036 3.578027 25 C 5.570235 3.465695 4.006469 6.469736 6.135879 26 C 6.153961 6.680169 8.288253 6.583073 4.722116 27 C 5.200637 5.763026 6.971256 5.365771 4.115762 28 C 7.344214 7.806954 9.382599 7.655725 5.970263 29 C 6.562247 7.035174 8.236690 6.632471 5.501280 30 C 7.522310 7.964423 9.362817 7.679859 6.298498 31 C 8.895473 9.287143 10.656587 8.982937 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617987 34 H 2.745414 1.088793 2.861040 4.219342 3.076897 35 H 2.163962 4.187654 3.522284 1.090995 2.739822 36 H 2.169374 4.235438 2.686741 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786057 3.728875 39 H 3.745913 3.881395 2.131157 3.614598 4.907356 40 H 5.161783 5.049963 3.426966 5.636455 6.479495 41 H 5.623865 5.704642 3.426534 5.379738 7.006990 42 H 4.969413 2.862401 3.711522 6.238393 5.568261 43 H 4.949662 5.364073 7.153253 5.830694 3.498206 44 H 6.419489 4.448443 4.798526 7.183223 6.978369 45 H 6.339649 6.867039 8.569991 6.883382 4.849156 46 H 4.546923 5.148272 6.111349 4.615952 3.708979 47 H 8.285551 8.718865 10.374727 8.627699 6.868257 48 H 7.027536 7.462795 8.476355 6.967879 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620440 6.751669 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439800 4.090482 6.840302 4.147264 4.709984 22 C 6.648505 7.243157 1.373373 8.011344 8.523836 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880878 7.709710 1.467739 9.232349 9.085538 25 C 4.602857 4.080719 7.279522 5.198144 4.728733 26 C 9.106612 9.076538 2.508201 10.473381 10.449398 27 C 8.053423 7.460775 2.478558 9.350507 8.835492 28 C 10.292956 10.057099 3.777476 11.649482 11.440002 29 C 9.369712 8.619469 3.758539 10.646532 9.979853 30 C 10.414126 9.856157 4.267155 11.731506 11.230773 31 C 11.753713 11.065001 5.695683 13.054159 12.426688 32 H 2.755102 3.856964 4.315350 3.989151 4.830248 33 H 4.123337 4.468701 3.612737 5.446803 5.718627 34 H 2.909167 4.161241 4.713612 4.189129 5.156043 35 H 4.550920 3.809539 4.075187 5.572613 4.968510 36 H 3.362236 2.986498 5.339827 4.149045 3.837184 37 H 4.552827 4.616815 4.323550 5.521911 5.572783 38 H 3.982395 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524327 3.870426 2.149190 40 H 2.154289 3.869942 8.651536 1.083857 3.414797 41 H 3.846536 2.167049 8.857364 3.404489 1.084607 42 H 3.347971 4.591133 7.109861 3.980635 5.090046 43 H 7.567308 8.279008 2.219687 8.921907 9.548429 44 H 5.483624 4.605687 7.994914 5.958344 5.140058 45 H 9.245782 9.484206 2.740926 10.618019 10.833709 46 H 7.274579 6.488001 2.666023 8.525463 7.850858 47 H 11.234319 11.094270 4.655301 12.600673 12.476550 48 H 9.697003 8.688891 4.628180 10.915247 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853980 0.000000 23 C 4.711896 8.835076 0.000000 24 C 7.860177 2.536349 9.745356 0.000000 25 C 2.089819 7.649744 5.229718 8.000250 0.000000 26 C 8.956375 3.029933 11.059104 1.403614 9.169575 27 C 7.983124 3.768194 9.669888 1.403619 7.768504 28 C 10.003397 4.411562 12.148237 2.425141 10.004769 29 C 9.138976 4.951279 10.892416 2.426002 8.732969 30 C 10.088555 5.212550 12.075852 2.799651 9.808861 31 C 11.323893 6.617402 13.335197 4.228206 10.894715 32 H 4.797847 4.233772 4.857106 5.688929 5.924605 33 H 3.247294 3.775273 6.101368 4.631227 3.889945 34 H 2.645779 4.497509 5.139776 5.981680 4.132600 35 H 6.304803 4.871529 5.719370 4.864121 6.452125 36 H 5.961845 5.803185 4.322958 6.375276 6.415487 37 H 6.876184 4.697761 5.948910 5.370415 7.496879 38 H 3.671119 5.579700 5.075996 5.536516 3.129239 39 H 4.554462 7.206531 3.375028 7.309973 4.103389 40 H 4.637623 8.530733 2.164087 9.965430 5.932724 41 H 5.520022 9.390065 2.146722 9.746112 5.204142 42 H 1.080769 6.922508 4.803410 8.247739 3.149716 43 H 7.584387 1.081201 9.807965 2.945853 8.443415 44 H 3.135163 8.478642 5.778294 8.578850 1.081215 45 H 9.135379 2.738638 11.322594 2.164555 9.573069 46 H 7.325070 4.028996 8.748643 2.148144 7.001236 47 H 10.886272 5.076643 13.148503 3.409853 10.947107 48 H 9.441281 5.892840 11.027364 3.411068 8.806427 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134395 8.076453 7.512757 8.386290 33 H 5.731787 4.911053 6.825688 6.150299 7.008182 34 H 7.024727 6.428044 8.244541 7.740909 8.563095 35 H 6.187775 4.660811 7.125646 5.841447 6.979759 36 H 7.661132 6.340342 8.715504 7.574375 8.680350 37 H 6.510399 5.573814 7.606927 6.818080 7.743799 38 H 6.874856 5.163809 7.721986 6.239819 7.448439 39 H 8.704062 6.881571 9.575424 7.946319 9.241484 40 H 11.149967 10.190621 12.375465 11.514690 12.545629 41 H 11.133066 9.363935 12.047896 10.426389 11.729323 42 H 9.279280 8.531073 10.408235 9.744872 10.622466 43 H 2.927580 4.311143 4.259459 5.312238 5.292633 44 H 9.750849 8.196747 10.477757 9.042721 10.155882 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323048 3.301017 0.000000 34 H 9.926039 2.578045 1.778475 0.000000 35 H 8.219017 3.061664 4.289491 4.727677 0.000000 36 H 9.955260 2.501204 4.743092 4.520061 1.775665 37 H 9.049664 2.483879 4.905979 4.855763 1.774301 38 H 8.613622 4.033235 2.566673 3.473943 3.486925 39 H 10.381232 4.310301 4.507691 4.621307 3.490970 40 H 13.895275 4.521077 6.125992 4.662533 6.452683 41 H 12.859436 5.808499 6.569964 6.159496 5.525950 42 H 11.905627 4.726900 3.641061 2.544244 6.711931 43 H 6.626658 5.172335 4.590754 5.263001 5.934247 44 H 11.147410 6.857702 4.779904 5.184215 7.047456 45 H 4.583085 6.842662 5.943473 7.047649 6.647608 46 H 4.597651 5.563020 4.412858 5.915786 3.817488 47 H 2.673696 8.957246 7.720608 9.090485 8.141762 48 H 2.673387 8.041582 6.636948 8.267063 6.066399 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983402 4.821882 0.000000 39 H 3.133831 4.672218 2.394668 0.000000 40 H 4.961207 6.180784 6.006826 4.954205 0.000000 41 H 4.505166 6.274355 4.731615 2.501102 4.303187 42 H 6.195807 7.016090 4.496715 5.224895 4.234254 43 H 6.849197 5.674906 6.556678 8.261233 9.376031 44 H 7.091668 8.242646 3.647985 4.460058 6.724190 45 H 7.970138 6.712353 7.409575 9.223229 11.207132 46 H 5.513672 4.974433 4.242854 5.854032 9.416253 47 H 9.700412 8.515553 8.757526 10.637819 13.290353 48 H 7.821874 7.237656 6.324728 7.910418 11.839937 41 42 43 44 45 41 H 0.000000 42 H 5.989803 0.000000 43 H 10.432958 7.587126 0.000000 44 H 5.409295 4.166864 9.274835 0.000000 45 H 11.589696 9.337790 2.281260 10.236707 0.000000 46 H 8.334648 7.935647 4.777573 7.400963 4.298872 47 H 13.105054 11.246523 4.716191 11.429254 2.459457 48 H 10.351875 10.136265 6.332078 8.995855 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1770784088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228195449 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 814 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001306 -0.000001688 -0.000001255 2 9 0.000000858 -0.000001212 0.000001053 3 9 -0.000000694 0.000000885 0.000002665 4 8 -0.000000500 0.000000775 0.000000657 5 7 0.000000183 -0.000000456 0.000002559 6 7 0.000000155 -0.000000167 -0.000001434 7 7 -0.000000118 0.000000188 0.000002690 8 7 0.000000310 -0.000000638 0.000004229 9 7 -0.000000880 0.000001201 -0.000003357 10 6 -0.000000163 0.000000093 0.000000475 11 6 0.000000131 -0.000000341 -0.000000658 12 6 0.000000488 -0.000000758 0.000001203 13 6 -0.000000304 0.000000191 0.000001252 14 6 -0.000000400 0.000000634 -0.000001233 15 6 0.000000485 -0.000000618 -0.000001235 16 6 0.000000289 -0.000000298 0.000001087 17 6 -0.000000706 0.000001107 0.000001615 18 6 0.000000581 -0.000000656 -0.000001837 19 6 0.000000136 -0.000000180 0.000001877 20 6 -0.000000939 0.000001368 0.000001953 21 6 0.000000578 -0.000000959 0.000003093 22 6 0.000001085 -0.000001588 -0.000001947 23 6 -0.000000577 0.000000622 0.000002320 24 6 0.000000224 -0.000000280 -0.000002196 25 6 -0.000000205 0.000000342 0.000003504 26 6 0.000000481 -0.000000765 -0.000002793 27 6 -0.000000394 0.000000512 -0.000001806 28 6 0.000000338 -0.000000384 -0.000003029 29 6 -0.000000774 0.000000981 -0.000002315 30 6 -0.000000412 0.000000447 -0.000002729 31 6 -0.000000276 0.000000986 -0.000003288 32 1 0.000000539 -0.000000732 -0.000000577 33 1 0.000000589 -0.000000824 0.000000876 34 1 0.000000982 -0.000001316 0.000001114 35 1 -0.000000742 0.000001063 -0.000001316 36 1 -0.000000568 0.000000842 -0.000000881 37 1 -0.000000211 0.000000350 -0.000002082 38 1 -0.000000600 0.000000793 0.000001277 39 1 -0.000001209 0.000001614 0.000001319 40 1 0.000000451 -0.000000684 0.000001979 41 1 -0.000001473 0.000002009 0.000002257 42 1 0.000001088 -0.000001510 0.000003009 43 1 0.000001504 -0.000002125 -0.000002217 44 1 -0.000000588 0.000000750 0.000004218 45 1 0.000001092 -0.000001403 -0.000003068 46 1 -0.000000641 0.000000922 -0.000001447 47 1 0.000000616 -0.000000722 -0.000003580 48 1 -0.000001109 0.000001628 -0.000001999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004229 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000047 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 2.27D-11 DEPred=-7.34D-12 R=-3.10D+00 Trust test=-3.10D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-3.86517362D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 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 0.000315 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.341469D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632862 2.627166 2 9 0 -3.562653 -1.018339 1.751353 3 9 0 -6.953597 -0.906277 -1.480936 4 8 0 -0.769905 0.275757 -1.203459 5 7 0 -2.138978 1.986192 0.764121 6 7 0 1.556374 -1.068356 0.257615 7 7 0 -1.855415 2.696741 -0.349194 8 7 0 -3.726619 3.486126 0.631591 9 7 0 8.613753 0.927658 -1.746001 10 6 0 -1.497858 -0.216088 -0.101685 11 6 0 -0.873051 -1.582457 0.305143 12 6 0 -1.381993 0.793750 1.068211 13 6 0 -2.971749 -0.418638 -0.466332 14 6 0 -0.802255 -2.536151 -0.888789 15 6 0 0.489355 -1.405847 0.914313 16 6 0 -3.934342 -0.803548 0.467682 17 6 0 -3.417769 -0.208082 -1.772177 18 6 0 2.655966 -0.964127 1.077936 19 6 0 -5.274483 -0.974079 0.158729 20 6 0 -4.752315 -0.368023 -2.134240 21 6 0 -3.261140 2.458855 1.325370 22 6 0 2.411912 -1.233535 2.402327 23 6 0 -5.660326 -0.748631 -1.156104 24 6 0 3.943114 -0.572112 0.491564 25 6 0 -2.836312 3.584671 -0.383256 26 6 0 5.139617 -0.644969 1.221773 27 6 0 3.983005 -0.109382 -0.832987 28 6 0 6.342538 -0.258783 0.652492 29 6 0 5.180542 0.277963 -1.414120 30 6 0 6.367958 0.206220 -0.671354 31 6 0 7.605699 0.603662 -1.263646 32 1 0 -1.531008 -2.008838 1.069238 33 1 0 -0.331507 1.063801 1.198779 34 1 0 -1.765619 0.383482 2.000938 35 1 0 -0.133800 -2.135145 -1.652094 36 1 0 -1.794005 -2.674785 -1.327292 37 1 0 -0.424424 -3.511168 -0.570317 38 1 0 -0.985486 1.225399 -1.277911 39 1 0 -2.686361 0.083372 -2.517764 40 1 0 -5.988712 -1.269708 0.918484 41 1 0 -5.088748 -0.202620 -3.151996 42 1 0 -3.687258 2.035962 2.224062 43 1 0 3.095208 -1.209170 3.239887 44 1 0 -2.900774 4.328119 -1.165661 45 1 0 5.137236 -1.017290 2.241190 46 1 0 3.057567 -0.056110 -1.396310 47 1 0 7.264157 -0.319477 1.222277 48 1 0 5.204216 0.637687 -2.437837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454876 0.000000 3 F 8.771111 4.686017 0.000000 4 O 4.545630 4.266735 6.301765 0.000000 5 N 4.998322 3.468239 6.048737 2.944710 0.000000 6 N 2.562172 5.332747 8.687258 3.058260 4.821041 7 N 5.869770 4.596605 6.344607 2.787340 1.350837 8 N 7.094548 4.644454 5.845457 4.734558 2.188144 9 N 9.345234 12.817303 15.677244 9.421909 11.092449 10 C 3.815770 2.888033 5.669549 1.409160 2.451672 11 C 2.840281 3.105432 6.373409 2.395720 3.814247 12 C 3.593717 2.916441 6.358539 2.409036 1.444788 13 C 4.998375 2.372116 4.137913 2.423563 2.826789 14 C 3.952754 4.110219 6.391098 2.829644 4.997052 15 C 1.749185 4.155667 7.834816 2.983033 4.293789 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233244 3.618393 3.615851 2.751131 3.589284 18 C 2.536737 6.255209 9.944590 4.298682 5.638647 19 C 6.554721 2.338541 2.347876 4.869175 4.354435 20 C 7.394369 4.115342 2.358425 4.140095 4.557670 21 C 5.883977 3.516141 5.730071 4.167391 1.340768 22 C 1.712529 6.013776 10.143944 5.040200 5.810418 23 C 7.505945 3.595314 1.342728 4.996782 4.854525 24 C 3.975738 7.623825 11.078842 5.079816 6.603866 25 C 7.016551 5.125605 6.190764 3.986437 2.087555 26 C 4.702765 8.726360 12.394303 6.453831 7.753089 27 C 4.966846 8.027576 10.984724 4.782859 6.664898 28 C 6.077140 9.994860 13.481765 7.370016 8.774308 29 C 6.285553 9.388507 12.191974 5.954176 7.825481 30 C 6.759514 10.294954 13.392420 7.158007 8.808907 31 C 8.184062 11.681317 14.638997 8.382236 10.048977 32 H 2.797436 2.360921 6.092906 3.311163 4.052528 33 H 3.241556 3.883419 7.410409 2.565921 2.075255 34 H 3.293303 2.292755 6.379816 3.357262 2.058590 35 H 4.400740 4.958602 6.931742 2.533447 5.181144 36 H 4.822414 3.917905 5.456430 3.125670 5.120325 37 H 3.893475 4.631719 7.088356 3.855000 5.911124 38 H 5.145136 4.566463 6.340632 0.976646 2.465612 39 H 6.426962 4.495221 4.501525 2.331783 3.832900 40 H 6.972906 2.577328 2.611571 5.841836 5.044320 41 H 8.347075 5.199730 2.601008 4.762147 5.369173 42 H 5.780764 3.093176 5.749152 4.832925 2.128632 43 H 2.449398 6.824900 11.106593 6.073502 6.613354 44 H 7.958239 6.126309 6.627494 4.578610 3.128740 45 H 4.435313 8.713668 12.651277 6.959303 8.009115 46 H 4.893350 7.393306 10.047555 3.846670 5.986863 47 H 6.780769 10.862235 14.484345 8.413362 9.692521 48 H 7.109456 9.856456 12.292759 6.111040 8.123638 6 7 8 9 10 6 N 0.000000 7 N 5.117077 0.000000 8 N 6.985212 2.255322 0.000000 9 N 7.602969 10.709071 12.825112 0.000000 10 C 3.191205 2.945112 4.383089 10.308085 0.000000 11 C 2.483680 4.439001 5.825800 10.025334 1.556552 12 C 3.571906 2.419616 3.596776 10.385214 1.549792 13 C 4.631429 3.311421 4.125827 11.733454 1.531780 14 C 3.005295 5.365022 6.865223 10.069459 2.546779 15 C 1.297568 4.891383 6.464192 8.861623 2.529188 16 C 5.501111 4.152258 4.297828 12.858934 2.570164 17 C 5.440793 3.592190 4.418220 12.085037 2.544930 18 C 1.375824 5.982575 7.793675 6.859206 4.382387 19 C 6.832224 5.042116 4.744778 14.146651 3.860734 20 C 6.783140 4.579432 4.853487 13.434333 3.840033 21 C 6.065457 2.199277 1.324117 12.360865 3.507275 22 C 2.314955 6.420904 7.943064 7.768025 4.753059 23 C 7.360815 5.196060 4.986807 14.384272 4.326840 24 C 2.448982 6.709337 8.678347 5.391742 5.484785 25 C 6.430947 1.323533 1.353615 11.833038 4.039371 26 C 3.734767 7.909831 9.799204 4.832232 6.781707 27 C 2.828000 6.495809 8.631974 4.832481 5.530466 28 C 4.870185 8.771826 10.743031 3.509818 7.876701 29 C 4.212109 7.515932 9.685802 3.509870 6.824046 30 C 5.063484 8.598276 10.693734 2.592091 7.897717 31 C 6.457879 9.732927 11.845757 1.163535 9.213950 32 H 3.327938 4.925409 5.933538 10.929994 2.141520 33 H 2.999330 2.717537 4.209056 9.418490 2.165571 34 H 4.022767 3.298842 3.917529 11.048396 2.202772 35 H 2.764365 5.292318 7.051401 9.268725 2.819078 36 H 4.039503 5.460196 6.747522 11.021540 2.763151 37 H 3.252132 6.374540 7.830147 10.137755 3.497060 38 H 3.752360 1.945286 4.033720 9.615257 1.929745 39 H 5.199039 3.496121 4.751770 11.357861 2.709180 40 H 7.576650 5.867186 5.274214 15.005329 4.724260 41 H 7.518816 5.168794 5.456901 13.820741 4.711589 42 H 6.403077 3.227061 2.154179 12.973227 3.908236 43 H 3.358837 7.255778 8.682531 7.738182 5.766157 44 H 7.142397 2.102567 2.149672 12.020161 4.873401 45 H 4.093867 8.330743 10.071718 5.636194 7.082052 46 H 2.452282 5.728178 7.917386 5.653432 4.738516 47 H 5.836967 9.733123 11.645973 3.491050 8.862081 48 H 4.845905 7.644640 9.863813 3.491084 7.148729 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060888 0.000000 15 C 1.502808 2.892034 3.854868 2.489382 0.000000 16 C 3.163008 3.070258 1.395393 3.827780 4.486797 17 C 3.560864 3.635362 1.395886 3.611259 4.890551 18 C 3.665174 4.404014 5.861186 4.277681 2.217226 19 C 4.445691 4.370797 2.449857 4.851617 5.829165 20 C 4.740688 4.792127 2.440265 4.674922 6.151899 21 C 4.803752 2.523866 3.402046 5.991553 5.401028 22 C 3.912916 4.503717 6.154435 4.781121 2.437232 23 C 5.074299 5.062672 2.795197 5.183391 6.522051 24 C 4.924530 5.527645 6.982582 5.318021 3.578027 25 C 5.570233 3.465695 4.006462 6.469731 6.135880 26 C 6.153964 6.680186 8.288256 6.583076 4.722118 27 C 5.200632 5.763108 6.971276 5.365728 4.115759 28 C 7.344215 7.806986 9.382605 7.655719 5.970265 29 C 6.562242 7.035259 8.236711 6.632426 5.501277 30 C 7.522309 7.964485 9.362832 7.679833 6.298498 31 C 8.895472 9.287211 10.656604 8.982907 7.708695 32 H 1.094783 2.806547 2.638644 2.154765 2.114112 33 H 2.845089 1.092472 3.455590 4.187982 2.617995 34 H 2.745417 1.088793 2.861044 4.219342 3.076908 35 H 2.163962 4.187657 3.522270 1.090995 2.739825 36 H 2.169373 4.235437 2.686733 1.093193 3.442198 37 H 2.165092 4.704682 4.007919 1.093087 2.733404 38 H 3.225330 2.418228 2.703102 3.786059 3.728869 39 H 3.745915 3.881396 2.131158 3.614597 4.907352 40 H 5.161781 5.049964 3.426966 5.636439 6.479499 41 H 5.623865 5.704641 3.426534 5.379729 7.006986 42 H 4.969403 2.862399 3.711501 6.238373 5.568267 43 H 4.949662 5.364065 7.153249 5.830700 3.498206 44 H 6.419488 4.448443 4.798521 7.183219 6.978369 45 H 6.339657 6.867030 8.569989 6.883405 4.849162 46 H 4.546915 5.148380 6.111378 4.615886 3.708973 47 H 8.285555 8.718883 10.374730 8.627703 6.868259 48 H 7.027529 7.462900 8.476383 6.967818 6.135378 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620450 6.751666 0.000000 19 C 1.385825 2.786133 7.983550 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439783 4.090463 6.840334 4.147245 4.709962 22 C 6.648510 7.243149 1.373373 8.011350 8.523831 23 C 2.370383 2.387635 8.613831 1.388700 1.387839 24 C 7.880891 7.709710 1.467739 9.232359 9.085537 25 C 4.602851 4.080708 7.279544 5.198138 4.728721 26 C 9.106621 9.076534 2.508201 10.473388 10.449394 27 C 8.053447 7.460783 2.478558 9.350524 8.835495 28 C 10.292969 10.057097 3.777477 11.649491 11.439999 29 C 9.369737 8.619478 3.758539 10.646550 9.979855 30 C 10.414146 9.856161 4.267155 11.731521 11.230773 31 C 11.753735 11.065007 5.695685 13.054176 12.426689 32 H 2.755106 3.856971 4.315350 3.989155 4.830254 33 H 4.123338 4.468700 3.612767 5.446804 5.718625 34 H 2.909171 4.161243 4.713639 4.189133 5.156046 35 H 4.550903 3.809520 4.075186 5.572592 4.968487 36 H 3.362217 2.986496 5.339823 4.149023 3.837176 37 H 4.552820 4.616812 4.323536 5.521902 5.572778 38 H 3.982395 2.866211 4.858416 5.029626 4.178671 39 H 3.355141 1.084345 6.524321 3.870426 2.149189 40 H 2.154289 3.869942 8.651547 1.083857 3.414797 41 H 3.846535 2.167049 8.857358 3.404489 1.084607 42 H 3.347946 4.591109 7.109896 3.980607 5.090018 43 H 7.567313 8.278999 2.219688 8.921913 9.548423 44 H 5.483619 4.605678 7.994933 5.958340 5.140049 45 H 9.245786 9.484200 2.740928 10.618023 10.833704 46 H 7.274608 6.488015 2.666022 8.525484 7.850865 47 H 11.234328 11.094265 4.655302 12.600681 12.476545 48 H 9.697033 8.688904 4.628180 10.915269 10.011799 21 22 23 24 25 21 C 0.000000 22 C 6.853984 0.000000 23 C 4.711876 8.835077 0.000000 24 C 7.860233 2.536350 9.745359 0.000000 25 C 2.089820 7.649734 5.229709 8.000298 0.000000 26 C 8.956404 3.029932 11.059106 1.403614 9.169592 27 C 7.983232 3.768197 9.669896 1.403619 7.768615 28 C 10.003447 4.411563 12.148240 2.425142 10.004809 29 C 9.139097 4.951283 10.892424 2.426003 8.733095 30 C 10.088647 5.212553 12.075858 2.799652 9.808951 31 C 11.323998 6.617406 13.335204 4.228207 10.894819 32 H 4.797837 4.233774 4.857112 5.688928 5.924601 33 H 3.247299 3.775265 6.101368 4.631279 3.889945 34 H 2.645780 4.497513 5.139780 5.981722 4.132600 35 H 6.304791 4.871537 5.719346 4.864110 6.452118 36 H 5.961826 5.803188 4.322941 6.375265 6.415482 37 H 6.876174 4.697768 5.948901 5.370385 7.496875 38 H 3.671116 5.579679 5.075998 5.536532 3.129238 39 H 4.554446 7.206519 3.375028 7.309969 4.103378 40 H 4.637606 8.530743 2.164087 9.965443 5.932719 41 H 5.520001 9.390057 2.146722 9.746106 5.204129 42 H 1.080769 6.922519 4.803382 8.247798 3.149717 43 H 7.584388 1.081201 9.807967 2.945856 8.443400 44 H 3.135163 8.478630 5.778288 8.578896 1.081215 45 H 9.135373 2.738634 11.322594 2.164556 9.573047 46 H 7.325206 4.029000 8.748654 2.148144 7.001383 47 H 10.886305 5.076643 13.148503 3.409853 10.947127 48 H 9.441432 5.892845 11.027375 3.411068 8.806594 26 27 28 29 30 26 C 0.000000 27 C 2.417983 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717231 2.451728 2.451552 1.428556 32 H 6.810334 6.134390 8.076454 7.512752 8.386287 33 H 5.731808 4.911155 6.825726 6.150404 7.008258 34 H 7.024748 6.428120 8.244576 7.740989 8.563156 35 H 6.187783 4.660766 7.125645 5.841400 6.979735 36 H 7.661135 6.340306 8.715500 7.574336 8.680327 37 H 6.510395 5.573741 7.606909 6.818004 7.743749 38 H 6.874852 5.163865 7.721994 6.239879 7.448475 39 H 8.704053 6.881575 9.575417 7.946323 9.241483 40 H 11.149977 10.190641 12.375478 11.514711 12.545647 41 H 11.133057 9.363931 12.047887 10.426384 11.729315 42 H 9.279315 8.531178 10.408290 9.744989 10.622559 43 H 2.927578 4.311151 4.259461 5.312247 5.292639 44 H 9.750863 8.196859 10.477794 9.042851 10.155973 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785035 0.000000 33 H 8.323130 3.301014 0.000000 34 H 9.926106 2.578042 1.778474 0.000000 35 H 8.218990 3.061664 4.289501 4.727680 0.000000 36 H 9.955234 2.501201 4.743096 4.520058 1.775665 37 H 9.049608 2.483881 4.905984 4.855765 1.774300 38 H 8.613665 4.033235 2.566670 3.473944 3.486924 39 H 10.381233 4.310309 4.507690 4.621310 3.490955 40 H 13.895294 4.521080 6.125994 4.662538 6.452662 41 H 12.859429 5.808506 6.569962 6.159499 5.525927 42 H 11.905732 4.726885 3.641067 2.544243 6.711913 43 H 6.626666 5.172336 4.590740 5.263000 5.934256 44 H 11.147517 6.857700 4.779904 5.184216 7.047450 45 H 4.583085 6.842669 5.943460 7.047644 6.647637 46 H 4.597652 5.563011 4.412993 5.915882 3.817412 47 H 2.673696 8.957248 7.720630 9.090507 8.141771 48 H 2.673388 8.041574 6.637076 8.267161 6.066334 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983413 4.821882 0.000000 39 H 3.133840 4.672218 2.394668 0.000000 40 H 4.961181 6.180774 6.006828 4.954205 0.000000 41 H 4.505161 6.274350 4.731615 2.501101 4.303187 42 H 6.195778 7.016074 4.496710 5.224875 4.234227 43 H 6.849201 5.674916 6.556652 8.261220 9.376043 44 H 7.091666 8.242643 3.647986 4.460049 6.724187 45 H 7.970160 6.712382 7.409552 9.223219 11.207140 46 H 5.513617 4.974330 4.242942 5.854043 9.416276 47 H 9.700416 8.515549 8.757523 10.637810 13.290364 48 H 7.821821 7.237557 6.324812 7.910427 11.839961 41 42 43 44 45 41 H 0.000000 42 H 5.989776 0.000000 43 H 10.432950 7.587136 0.000000 44 H 5.409284 4.166865 9.274816 0.000000 45 H 11.589689 9.337791 2.281248 10.236681 0.000000 46 H 8.334646 7.935775 4.777582 7.401113 4.298872 47 H 13.105044 11.246562 4.716189 11.429270 2.459455 48 H 10.351871 10.136409 6.332089 8.996031 4.963540 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865708 0.0628039 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1763971756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1221382516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3343 1630. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3513. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2421 763. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001166 -0.000001820 -0.000001665 2 9 0.000000802 -0.000001192 0.000000977 3 9 -0.000000648 0.000000874 0.000002721 4 8 -0.000000679 0.000000751 0.000000398 5 7 0.000000534 -0.000000717 0.000002030 6 7 0.000000199 -0.000000166 -0.000001354 7 7 -0.000000198 0.000000181 0.000002604 8 7 0.000000225 -0.000000211 0.000003789 9 7 -0.000000797 0.000001240 -0.000003413 10 6 0.000000198 -0.000000084 0.000000787 11 6 0.000000196 0.000000000 -0.000000498 12 6 0.000000522 -0.000000644 0.000001156 13 6 -0.000000049 0.000000383 0.000000936 14 6 -0.000000336 0.000000409 -0.000001330 15 6 0.000000387 -0.000000587 -0.000000892 16 6 0.000000131 -0.000000477 0.000001758 17 6 -0.000000979 0.000001119 0.000001319 18 6 0.000000359 -0.000000768 -0.000001915 19 6 0.000000069 -0.000000170 0.000001849 20 6 -0.000001070 0.000001281 0.000002101 21 6 0.000000698 -0.000000858 0.000003266 22 6 0.000001271 -0.000001519 -0.000001828 23 6 -0.000000428 0.000000797 0.000001948 24 6 0.000000341 -0.000000312 -0.000002176 25 6 -0.000000325 0.000000027 0.000004101 26 6 0.000000708 -0.000000754 -0.000002844 27 6 -0.000000378 0.000000667 -0.000002028 28 6 0.000000261 -0.000000426 -0.000003053 29 6 -0.000000601 0.000000956 -0.000002129 30 6 -0.000000291 0.000000528 -0.000002906 31 6 -0.000000751 0.000000872 -0.000003048 32 1 0.000000534 -0.000000741 -0.000000577 33 1 0.000000513 -0.000000771 0.000000898 34 1 0.000000873 -0.000001412 0.000001092 35 1 -0.000000734 0.000001085 -0.000001304 36 1 -0.000000602 0.000000835 -0.000000906 37 1 -0.000000235 0.000000370 -0.000002075 38 1 -0.000000599 0.000000852 0.000001328 39 1 -0.000001098 0.000001611 0.000001380 40 1 0.000000453 -0.000000684 0.000002017 41 1 -0.000001452 0.000001991 0.000002304 42 1 0.000000928 -0.000001512 0.000003200 43 1 0.000001599 -0.000002079 -0.000002217 44 1 -0.000000556 0.000000664 0.000004239 45 1 0.000001039 -0.000001468 -0.000003011 46 1 -0.000000627 0.000000954 -0.000001430 47 1 0.000000576 -0.000000749 -0.000003597 48 1 -0.000001149 0.000001672 -0.000002000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004239 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000067 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= -8.19D-12 DEPred=-2.34D-11 R= 3.50D-01 Trust test= 3.50D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-7.87390784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41284 0.58716 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 -0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 -0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 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-0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 -0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02243 0.00000 0.00000 -0.00000 0.00000 0.02244 D103 0.00783 -0.00000 0.00000 -0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 -0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 -0.00000 -0.00000 -0.00000 3.13345 D106 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 -0.00000 0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 -0.00000 0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 -0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 -0.00000 0.00000 -0.00000 3.12494 D112 -0.01042 0.00000 -0.00000 0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 -0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 -0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 -0.00000 0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.110101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632897 2.627161 2 9 0 -3.562647 -1.018321 1.751362 3 9 0 -6.953609 -0.906263 -1.480908 4 8 0 -0.769908 0.275730 -1.203477 5 7 0 -2.138955 1.986191 0.764097 6 7 0 1.556368 -1.068363 0.257615 7 7 0 -1.855395 2.696726 -0.349228 8 7 0 -3.726578 3.486145 0.631571 9 7 0 8.613735 0.927720 -1.745976 10 6 0 -1.497856 -0.216101 -0.101694 11 6 0 -0.873056 -1.582470 0.305143 12 6 0 -1.381978 0.793746 1.068193 13 6 0 -2.971751 -0.418645 -0.466331 14 6 0 -0.802265 -2.536173 -0.888783 15 6 0 0.489351 -1.405864 0.914312 16 6 0 -3.934342 -0.803539 0.467692 17 6 0 -3.417777 -0.208098 -1.772176 18 6 0 2.655961 -0.964141 1.077936 19 6 0 -5.274486 -0.974063 0.158747 20 6 0 -4.752325 -0.368031 -2.134230 21 6 0 -3.261104 2.458875 1.325355 22 6 0 2.411910 -1.233564 2.402324 23 6 0 -5.660334 -0.748623 -1.156085 24 6 0 3.943106 -0.572113 0.491568 25 6 0 -2.836281 3.584669 -0.383287 26 6 0 5.139614 -0.645001 1.221766 27 6 0 3.982990 -0.109337 -0.832968 28 6 0 6.342533 -0.258798 0.652490 29 6 0 5.180524 0.278024 -1.414095 30 6 0 6.367945 0.206251 -0.671340 31 6 0 7.605683 0.603710 -1.263626 32 1 0 -1.531016 -2.008842 1.069240 33 1 0 -0.331489 1.063790 1.198754 34 1 0 -1.765604 0.383487 2.000924 35 1 0 -0.133804 -2.135177 -1.652088 36 1 0 -1.794014 -2.674803 -1.327287 37 1 0 -0.424442 -3.511191 -0.570303 38 1 0 -0.985482 1.225373 -1.277936 39 1 0 -2.686370 0.083344 -2.517769 40 1 0 -5.988713 -1.269679 0.918509 41 1 0 -5.088763 -0.202635 -3.151985 42 1 0 -3.687218 2.035997 2.224055 43 1 0 3.095208 -1.209204 3.239884 44 1 0 -2.900742 4.328110 -1.165698 45 1 0 5.137238 -1.017360 2.241169 46 1 0 3.057548 -0.056042 -1.396283 47 1 0 7.264156 -0.319516 1.222267 48 1 0 5.204193 0.637784 -2.437800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545646 4.266736 6.301764 0.000000 5 N 4.998341 3.468240 6.048738 2.944710 0.000000 6 N 2.562172 5.332738 8.687258 3.058257 4.821021 7 N 5.869791 4.596604 6.344605 2.787337 1.350837 8 N 7.094566 4.644462 5.845472 4.734562 2.188144 9 N 9.345232 12.817282 15.677243 9.421897 11.092392 10 C 3.815781 2.888034 5.669550 1.409160 2.451672 11 C 2.840281 3.105432 6.373410 2.395721 3.814247 12 C 3.593735 2.916441 6.358539 2.409036 1.444788 13 C 4.998379 2.372116 4.137913 2.423563 2.826790 14 C 3.952744 4.110225 6.391108 2.829642 4.997052 15 C 1.749184 4.155662 7.834815 2.983039 4.293785 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233249 3.618393 3.615851 2.751130 3.589285 18 C 2.536737 6.255199 9.944589 4.298686 5.638632 19 C 6.554719 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557671 21 C 5.883992 3.516149 5.730083 4.167394 1.340768 22 C 1.712529 6.013769 10.143942 5.040212 5.810421 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623812 11.078841 5.079814 6.603837 25 C 7.016571 5.125608 6.190770 3.986439 2.087555 26 C 4.702764 8.726350 12.394303 6.453836 7.753076 27 C 4.966845 8.027556 10.984722 4.782843 6.664838 28 C 6.077139 9.994848 13.481765 7.370017 8.774285 29 C 6.285552 9.388486 12.191972 5.954159 7.825416 30 C 6.759512 10.294936 13.392419 7.157998 8.808860 31 C 8.184060 11.681298 14.638996 8.382225 10.048924 32 H 2.797433 2.360921 6.092902 3.311163 4.052529 33 H 3.241579 3.883419 7.410409 2.565923 2.075255 34 H 3.293318 2.292752 6.379813 3.357263 2.058590 35 H 4.400731 4.958609 6.931758 2.533447 5.181144 36 H 4.822407 3.917917 5.456441 3.125662 5.120326 37 H 3.893459 4.631723 7.088361 3.855000 5.911124 38 H 5.145155 4.566463 6.340631 0.976646 2.465612 39 H 6.426969 4.495221 4.501525 2.331781 3.832901 40 H 6.972902 2.577328 2.611570 5.841835 5.044320 41 H 8.347078 5.199730 2.601008 4.762145 5.369174 42 H 5.780776 3.093189 5.749170 4.832931 2.128633 43 H 2.449399 6.824893 11.106591 6.073517 6.613360 44 H 7.958259 6.126311 6.627499 4.578610 3.128740 45 H 4.435313 8.713662 12.651276 6.959313 8.009122 46 H 4.893348 7.393283 10.047551 3.846643 5.986785 47 H 6.780769 10.862224 14.484345 8.413366 9.692507 48 H 7.109454 9.856431 12.292756 6.111015 8.123556 6 7 8 9 10 6 N 0.000000 7 N 5.117059 0.000000 8 N 6.985193 2.255322 0.000000 9 N 7.602970 10.709013 12.825038 0.000000 10 C 3.191197 2.945110 4.383094 10.308067 0.000000 11 C 2.483680 4.438999 5.825805 10.025335 1.556552 12 C 3.571886 2.419616 3.596777 10.385171 1.549792 13 C 4.631425 3.311420 4.125838 11.733443 1.531781 14 C 3.005302 5.365020 6.865232 10.069478 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501106 4.152257 4.297838 12.858920 2.570165 17 C 5.440793 3.592188 4.418234 12.085033 2.544930 18 C 1.375824 5.982565 7.793657 6.859205 4.382383 19 C 6.832221 5.042114 4.744790 14.146640 3.860734 20 C 6.783141 4.579430 4.853503 13.434332 3.840033 21 C 6.065436 2.199277 1.324117 12.360797 3.507280 22 C 2.314956 6.420913 7.943064 7.768022 4.753063 23 C 7.360814 5.196057 4.986822 14.384267 4.326840 24 C 2.448983 6.709312 8.678313 5.391741 5.484776 25 C 6.430928 1.323533 1.353615 11.832969 4.039373 26 C 3.734765 7.909824 9.799187 4.832231 6.781704 27 C 2.828002 6.495748 8.631907 4.832480 5.530446 28 C 4.870184 8.771807 10.743000 3.509818 7.876694 29 C 4.212112 7.515865 9.685725 3.509869 6.824025 30 C 5.063484 8.598229 10.693675 2.592090 7.897702 31 C 6.457880 9.732874 11.845689 1.163535 9.213934 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999304 2.717539 4.209053 9.418439 2.165571 34 H 4.022747 3.298841 3.917529 11.048354 2.202771 35 H 2.764370 5.292316 7.051411 9.268743 2.819079 36 H 4.039508 5.460192 6.747534 11.021557 2.763150 37 H 3.252148 6.374538 7.830154 10.137790 3.497059 38 H 3.752352 1.945283 4.033722 9.615229 1.929745 39 H 5.199040 3.496120 4.751782 11.357861 2.709179 40 H 7.576645 5.867184 5.274225 15.005316 4.724260 41 H 7.518818 5.168792 5.456918 13.820745 4.711589 42 H 6.403056 3.227062 2.154179 12.973159 3.908243 43 H 3.358837 7.255790 8.682532 7.738177 5.766163 44 H 7.142379 2.102567 2.149672 12.020089 4.873403 45 H 4.093863 8.330757 10.071723 5.636195 7.082054 46 H 2.452288 5.728094 7.917301 5.653431 4.738489 47 H 5.836965 9.733115 11.645953 3.491050 8.862077 48 H 4.845908 7.644551 9.863715 3.491083 7.148704 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060893 0.000000 15 C 1.502808 2.892030 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827787 4.486794 17 C 3.560864 3.635362 1.395886 3.611263 4.890553 18 C 3.665174 4.403999 5.861183 4.277685 2.217225 19 C 4.445692 4.370796 2.449857 4.851626 5.829164 20 C 4.740688 4.792127 2.440265 4.674928 6.151900 21 C 4.803756 2.523866 3.402056 5.991561 5.401025 22 C 3.912916 4.503719 6.154437 4.781119 2.437232 23 C 5.074300 5.062672 2.795197 5.183399 6.522050 24 C 4.924530 5.527621 6.982577 5.318030 3.578027 25 C 5.570235 3.465695 4.006466 6.469734 6.135879 26 C 6.153962 6.680175 8.288254 6.583075 4.722117 27 C 5.200635 5.763060 6.971264 5.365753 4.115761 28 C 7.344214 7.806967 9.382601 7.655723 5.970264 29 C 6.562245 7.035209 8.236699 6.632452 5.501279 30 C 7.522310 7.964448 9.362823 7.679849 6.298498 31 C 8.895473 9.287170 10.656594 8.982925 7.708695 32 H 1.094783 2.806549 2.638641 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187979 2.617990 34 H 2.745415 1.088793 2.861042 4.219342 3.076902 35 H 2.163962 4.187655 3.522278 1.090995 2.739823 36 H 2.169374 4.235437 2.686738 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786058 3.728872 39 H 3.745914 3.881395 2.131158 3.614598 4.907354 40 H 5.161782 5.049964 3.426966 5.636449 6.479496 41 H 5.623865 5.704641 3.426534 5.379735 7.006989 42 H 4.969409 2.862400 3.711514 6.238385 5.568263 43 H 4.949662 5.364070 7.153251 5.830697 3.498206 44 H 6.419489 4.448443 4.798524 7.183221 6.978369 45 H 6.339652 6.867034 8.569990 6.883392 4.849158 46 H 4.546920 5.148317 6.111361 4.615924 3.708976 47 H 8.285553 8.718871 10.374728 8.627701 6.868258 48 H 7.027533 7.462838 8.476367 6.967854 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620444 6.751668 0.000000 19 C 1.385825 2.786133 7.983545 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439794 4.090475 6.840315 4.147257 4.709976 22 C 6.648507 7.243154 1.373373 8.011346 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880883 7.709711 1.467739 9.232353 9.085538 25 C 4.602855 4.080714 7.279531 5.198142 4.728728 26 C 9.106615 9.076536 2.508201 10.473384 10.449396 27 C 8.053433 7.460778 2.478558 9.350514 8.835493 28 C 10.292961 10.057098 3.777476 11.649486 11.440001 29 C 9.369722 8.619473 3.758539 10.646539 9.979854 30 C 10.414134 9.856159 4.267155 11.731513 11.230773 31 C 11.753722 11.065004 5.695684 13.054166 12.426689 32 H 2.755103 3.856967 4.315350 3.989152 4.830250 33 H 4.123338 4.468701 3.612749 5.446804 5.718626 34 H 2.909168 4.161242 4.713623 4.189131 5.156044 35 H 4.550913 3.809532 4.075186 5.572604 4.968501 36 H 3.362229 2.986497 5.339825 4.149036 3.837181 37 H 4.552824 4.616814 4.323544 5.521907 5.572781 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651540 1.083857 3.414797 41 H 3.846535 2.167049 8.857362 3.404489 1.084607 42 H 3.347962 4.591124 7.109875 3.980625 5.090035 43 H 7.567310 8.279005 2.219688 8.921909 9.548426 44 H 5.483622 4.605683 7.994921 5.958343 5.140054 45 H 9.245783 9.484203 2.740927 10.618020 10.833707 46 H 7.274591 6.488007 2.666022 8.525472 7.850861 47 H 11.234323 11.094268 4.655302 12.600676 12.476548 48 H 9.697015 8.688897 4.628180 10.915256 10.011796 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711889 8.835077 0.000000 24 C 7.860199 2.536349 9.745357 0.000000 25 C 2.089819 7.649740 5.229715 8.000269 0.000000 26 C 8.956385 3.029933 11.059105 1.403614 9.169581 27 C 7.983168 3.768195 9.669891 1.403619 7.768549 28 C 10.003416 4.411562 12.148238 2.425141 10.004784 29 C 9.139026 4.951281 10.892419 2.426003 8.733020 30 C 10.088592 5.212551 12.075855 2.799651 9.808897 31 C 11.323935 6.617404 13.335200 4.228207 10.894757 32 H 4.797843 4.233773 4.857108 5.688928 5.924604 33 H 3.247296 3.775270 6.101368 4.631248 3.889945 34 H 2.645779 4.497511 5.139777 5.981697 4.132600 35 H 6.304799 4.871532 5.719360 4.864117 6.452122 36 H 5.961838 5.803186 4.322952 6.375271 6.415485 37 H 6.876180 4.697764 5.948906 5.370403 7.496878 38 H 3.671117 5.579692 5.075997 5.536523 3.129238 39 H 4.554456 7.206527 3.375028 7.309972 4.103384 40 H 4.637617 8.530737 2.164087 9.965436 5.932722 41 H 5.520014 9.390062 2.146722 9.746109 5.204137 42 H 1.080769 6.922512 4.803400 8.247763 3.149717 43 H 7.584387 1.081201 9.807966 2.945854 8.443409 44 H 3.135163 8.478637 5.778292 8.578868 1.081215 45 H 9.135375 2.738636 11.322594 2.164555 9.573059 46 H 7.325127 4.028998 8.748647 2.148144 7.001297 47 H 10.886284 5.076643 13.148503 3.409853 10.947113 48 H 9.441343 5.892842 11.027369 3.411068 8.806496 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428556 32 H 6.810332 6.134393 8.076453 7.512755 8.386289 33 H 5.731794 4.911095 6.825703 6.150342 7.008213 34 H 7.024735 6.428075 8.244555 7.740942 8.563120 35 H 6.187779 4.660792 7.125646 5.841427 6.979749 36 H 7.661134 6.340327 8.715503 7.574359 8.680341 37 H 6.510398 5.573784 7.606920 6.818049 7.743779 38 H 6.874854 5.163833 7.721989 6.239844 7.448454 39 H 8.704058 6.881573 9.575421 7.946321 9.241484 40 H 11.149971 10.190629 12.375470 11.514699 12.545636 41 H 11.133062 9.363933 12.047892 10.426387 11.729320 42 H 9.279293 8.531116 10.408256 9.744920 10.622503 43 H 2.927579 4.311147 4.259460 5.312242 5.292635 44 H 9.750853 8.196793 10.477771 9.042774 10.155918 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323082 3.301016 0.000000 34 H 9.926066 2.578044 1.778475 0.000000 35 H 8.219006 3.061664 4.289495 4.727678 0.000000 36 H 9.955250 2.501203 4.743093 4.520060 1.775665 37 H 9.049642 2.483880 4.905981 4.855764 1.774301 38 H 8.613639 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310304 4.507691 4.621308 3.490964 40 H 13.895283 4.521078 6.125993 4.662535 6.452674 41 H 12.859434 5.808502 6.569963 6.159497 5.525941 42 H 11.905669 4.726894 3.641063 2.544243 6.711924 43 H 6.626661 5.172336 4.590748 5.263001 5.934251 44 H 11.147453 6.857701 4.779904 5.184215 7.047454 45 H 4.583085 6.842665 5.943466 7.047646 6.647620 46 H 4.597652 5.563016 4.412914 5.915826 3.817456 47 H 2.673696 8.957247 7.720616 9.090494 8.141766 48 H 2.673388 8.041579 6.637001 8.267104 6.066372 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983406 4.821882 0.000000 39 H 3.133835 4.672218 2.394668 0.000000 40 H 4.961197 6.180780 6.006827 4.954205 0.000000 41 H 4.505164 6.274353 4.731615 2.501101 4.303187 42 H 6.195796 7.016084 4.496713 5.224887 4.234244 43 H 6.849198 5.674910 6.556667 8.261228 9.376036 44 H 7.091667 8.242645 3.647985 4.460054 6.724189 45 H 7.970148 6.712366 7.409565 9.223225 11.207135 46 H 5.513649 4.974390 4.242891 5.854037 9.416263 47 H 9.700414 8.515552 8.757524 10.637816 13.290357 48 H 7.821852 7.237615 6.324763 7.910422 11.839947 41 42 43 44 45 41 H 0.000000 42 H 5.989793 0.000000 43 H 10.432955 7.587129 0.000000 44 H 5.409290 4.166864 9.274827 0.000000 45 H 11.589693 9.337789 2.281255 10.236695 0.000000 46 H 8.334648 7.935700 4.777577 7.401025 4.298872 47 H 13.105050 11.246537 4.716190 11.429259 2.459456 48 H 10.351874 10.136324 6.332083 8.995928 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1767808549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1225219696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1609 963. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001264 -0.000001730 -0.000001409 2 9 0.000000842 -0.000001207 0.000001051 3 9 -0.000000679 0.000000882 0.000002684 4 8 -0.000000561 0.000000757 0.000000554 5 7 0.000000238 -0.000000532 0.000002421 6 7 0.000000143 -0.000000173 -0.000001432 7 7 -0.000000120 0.000000197 0.000002637 8 7 0.000000256 -0.000000532 0.000004132 9 7 -0.000000819 0.000001217 -0.000003395 10 6 -0.000000043 0.000000019 0.000000604 11 6 0.000000154 -0.000000223 -0.000000628 12 6 0.000000515 -0.000000734 0.000001200 13 6 -0.000000222 0.000000261 0.000001133 14 6 -0.000000375 0.000000564 -0.000001271 15 6 0.000000455 -0.000000605 -0.000001096 16 6 0.000000225 -0.000000351 0.000001275 17 6 -0.000000791 0.000001111 0.000001530 18 6 0.000000503 -0.000000696 -0.000001866 19 6 0.000000111 -0.000000178 0.000001863 20 6 -0.000000980 0.000001339 0.000002003 21 6 0.000000636 -0.000000924 0.000003144 22 6 0.000001132 -0.000001574 -0.000001860 23 6 -0.000000526 0.000000678 0.000002215 24 6 0.000000286 -0.000000287 -0.000002191 25 6 -0.000000218 0.000000237 0.000003681 26 6 0.000000596 -0.000000755 -0.000002797 27 6 -0.000000376 0.000000578 -0.000001923 28 6 0.000000315 -0.000000363 -0.000003126 29 6 -0.000000614 0.000000966 -0.000002205 30 6 -0.000000302 0.000000504 -0.000002835 31 6 -0.000000632 0.000000890 -0.000003110 32 1 0.000000540 -0.000000735 -0.000000572 33 1 0.000000560 -0.000000802 0.000000883 34 1 0.000000947 -0.000001343 0.000001090 35 1 -0.000000746 0.000001066 -0.000001304 36 1 -0.000000576 0.000000839 -0.000000887 37 1 -0.000000219 0.000000355 -0.000002080 38 1 -0.000000598 0.000000822 0.000001297 39 1 -0.000001170 0.000001612 0.000001339 40 1 0.000000455 -0.000000684 0.000001991 41 1 -0.000001469 0.000002004 0.000002265 42 1 0.000001042 -0.000001496 0.000003051 43 1 0.000001544 -0.000002108 -0.000002218 44 1 -0.000000581 0.000000730 0.000004216 45 1 0.000001067 -0.000001429 -0.000003043 46 1 -0.000000650 0.000000933 -0.000001442 47 1 0.000000583 -0.000000736 -0.000003581 48 1 -0.000001140 0.000001636 -0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004216 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000014 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= -1.09D-11 DEPred=-3.11D-11 R= 3.51D-01 Trust test= 3.51D-01 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.48625437D-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= 1.87190243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 -0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 -0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 -0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 0.00000 0.00000 -0.00000 -0.00000 2.10887 A59 2.25274 -0.00000 0.00000 0.00000 0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07580 0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07533 0.00000 0.00000 -0.00000 -0.00000 2.07533 A72 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A73 2.07375 0.00000 0.00000 -0.00000 -0.00000 2.07375 A74 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09259 -0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 -0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12651 0.00000 0.00000 0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85312 0.00000 0.00000 -0.00000 -0.00000 -2.85312 D6 -0.76855 -0.00000 0.00000 -0.00000 -0.00000 -0.76855 D7 1.34125 -0.00000 0.00000 -0.00000 -0.00000 1.34125 D8 3.00616 -0.00000 0.00000 -0.00000 -0.00000 3.00616 D9 0.01312 -0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01163 -0.00000 0.00000 -0.00000 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3.13430 -0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.251669D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632885 2.627162 2 9 0 -3.562649 -1.018328 1.751359 3 9 0 -6.953605 -0.906267 -1.480919 4 8 0 -0.769907 0.275740 -1.203471 5 7 0 -2.138963 1.986191 0.764106 6 7 0 1.556371 -1.068361 0.257615 7 7 0 -1.855403 2.696732 -0.349216 8 7 0 -3.726593 3.486138 0.631580 9 7 0 8.613742 0.927697 -1.745985 10 6 0 -1.497856 -0.216097 -0.101691 11 6 0 -0.873055 -1.582465 0.305142 12 6 0 -1.381983 0.793747 1.068199 13 6 0 -2.971751 -0.418642 -0.466332 14 6 0 -0.802261 -2.536165 -0.888786 15 6 0 0.489353 -1.405858 0.914313 16 6 0 -3.934342 -0.803542 0.467688 17 6 0 -3.417774 -0.208092 -1.772176 18 6 0 2.655962 -0.964136 1.077936 19 6 0 -5.274485 -0.974068 0.158740 20 6 0 -4.752321 -0.368028 -2.134234 21 6 0 -3.261117 2.458867 1.325361 22 6 0 2.411911 -1.233554 2.402325 23 6 0 -5.660331 -0.748625 -1.156092 24 6 0 3.943109 -0.572113 0.491566 25 6 0 -2.836293 3.584670 -0.383275 26 6 0 5.139615 -0.644987 1.221769 27 6 0 3.982996 -0.109355 -0.832976 28 6 0 6.342535 -0.258791 0.652491 29 6 0 5.180531 0.278000 -1.414105 30 6 0 6.367950 0.206240 -0.671345 31 6 0 7.605688 0.603692 -1.263633 32 1 0 -1.531013 -2.008841 1.069239 33 1 0 -0.331496 1.063794 1.198763 34 1 0 -1.765609 0.383485 2.000929 35 1 0 -0.133803 -2.135166 -1.652090 36 1 0 -1.794010 -2.674796 -1.327290 37 1 0 -0.424436 -3.511183 -0.570308 38 1 0 -0.985484 1.225382 -1.277927 39 1 0 -2.686366 0.083355 -2.517767 40 1 0 -5.988713 -1.269689 0.918500 41 1 0 -5.088757 -0.202629 -3.151989 42 1 0 -3.687232 2.035984 2.224059 43 1 0 3.095208 -1.209192 3.239885 44 1 0 -2.900754 4.328113 -1.165684 45 1 0 5.137237 -1.017331 2.241178 46 1 0 3.057555 -0.056070 -1.396294 47 1 0 7.264156 -0.319498 1.222272 48 1 0 5.204202 0.637745 -2.437815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771110 4.686017 0.000000 4 O 4.545640 4.266736 6.301765 0.000000 5 N 4.998334 3.468239 6.048737 2.944710 0.000000 6 N 2.562172 5.332742 8.687258 3.058258 4.821028 7 N 5.869784 4.596604 6.344605 2.787338 1.350837 8 N 7.094559 4.644459 5.845466 4.734561 2.188144 9 N 9.345233 12.817290 15.677243 9.421902 11.092413 10 C 3.815777 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105432 6.373409 2.395721 3.814247 12 C 3.593728 2.916441 6.358539 2.409036 1.444788 13 C 4.998378 2.372116 4.137913 2.423563 2.826789 14 C 3.952748 4.110223 6.391105 2.829643 4.997052 15 C 1.749184 4.155664 7.834816 2.983037 4.293786 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233248 3.618393 3.615851 2.751130 3.589284 18 C 2.536737 6.255203 9.944590 4.298684 5.638637 19 C 6.554720 2.338541 2.347876 4.869175 4.354435 20 C 7.394371 4.115342 2.358425 4.140094 4.557671 21 C 5.883986 3.516146 5.730079 4.167393 1.340768 22 C 1.712529 6.013771 10.143943 5.040208 5.810419 23 C 7.505944 3.595314 1.342728 4.996781 4.854525 24 C 3.975737 7.623817 11.078841 5.079815 6.603847 25 C 7.016564 5.125607 6.190767 3.986439 2.087555 26 C 4.702765 8.726353 12.394303 6.453834 7.753080 27 C 4.966845 8.027563 10.984723 4.782850 6.664861 28 C 6.077140 9.994852 13.481765 7.370017 8.774292 29 C 6.285552 9.388494 12.191973 5.954166 7.825441 30 C 6.759513 10.294943 13.392419 7.158002 8.808877 31 C 8.184060 11.681305 14.638996 8.382229 10.048944 32 H 2.797434 2.360921 6.092904 3.311163 4.052529 33 H 3.241571 3.883419 7.410409 2.565923 2.075255 34 H 3.293313 2.292753 6.379814 3.357263 2.058590 35 H 4.400734 4.958606 6.931753 2.533447 5.181144 36 H 4.822410 3.917913 5.456438 3.125665 5.120325 37 H 3.893465 4.631721 7.088360 3.855000 5.911124 38 H 5.145148 4.566463 6.340631 0.976646 2.465612 39 H 6.426967 4.495221 4.501525 2.331781 3.832901 40 H 6.972904 2.577328 2.611570 5.841836 5.044320 41 H 8.347077 5.199730 2.601008 4.762145 5.369173 42 H 5.780772 3.093184 5.749164 4.832929 2.128632 43 H 2.449399 6.824895 11.106592 6.073512 6.613358 44 H 7.958252 6.126310 6.627496 4.578610 3.128740 45 H 4.435313 8.713664 12.651276 6.959309 8.009118 46 H 4.893349 7.393292 10.047553 3.846654 5.986816 47 H 6.780769 10.862228 14.484345 8.413364 9.692511 48 H 7.109455 9.856441 12.292757 6.111025 8.123588 6 7 8 9 10 6 N 0.000000 7 N 5.117066 0.000000 8 N 6.985200 2.255322 0.000000 9 N 7.602970 10.709035 12.825065 0.000000 10 C 3.191200 2.945111 4.383092 10.308074 0.000000 11 C 2.483680 4.438999 5.825803 10.025335 1.556552 12 C 3.571893 2.419616 3.596776 10.385187 1.549792 13 C 4.631427 3.311420 4.125834 11.733447 1.531780 14 C 3.005299 5.365021 6.865229 10.069470 2.546780 15 C 1.297568 4.891382 6.464191 8.861623 2.529189 16 C 5.501108 4.152257 4.297834 12.858925 2.570165 17 C 5.440793 3.592188 4.418229 12.085035 2.544930 18 C 1.375824 5.982569 7.793664 6.859205 4.382384 19 C 6.832222 5.042114 4.744785 14.146644 3.860734 20 C 6.783141 4.579430 4.853497 13.434332 3.840033 21 C 6.065444 2.199277 1.324117 12.360822 3.507278 22 C 2.314956 6.420910 7.943064 7.768023 4.753062 23 C 7.360814 5.196058 4.986816 14.384269 4.326840 24 C 2.448983 6.709322 8.678326 5.391741 5.484780 25 C 6.430935 1.323533 1.353615 11.832995 4.039372 26 C 3.734766 7.909826 9.799192 4.832231 6.781705 27 C 2.828001 6.495771 8.631933 4.832480 5.530454 28 C 4.870185 8.771813 10.743010 3.509818 7.876696 29 C 4.212111 7.515891 9.685755 3.509869 6.824033 30 C 5.063484 8.598247 10.693697 2.592090 7.897707 31 C 6.457879 9.732894 11.845714 1.163535 9.213940 32 H 3.327938 4.925409 5.933541 10.929995 2.141520 33 H 2.999314 2.717539 4.209054 9.418457 2.165571 34 H 4.022754 3.298841 3.917529 11.048369 2.202772 35 H 2.764368 5.292317 7.051408 9.268736 2.819079 36 H 4.039506 5.460193 6.747530 11.021550 2.763151 37 H 3.252142 6.374539 7.830152 10.137777 3.497059 38 H 3.752355 1.945284 4.033722 9.615239 1.929745 39 H 5.199040 3.496120 4.751778 11.357861 2.709179 40 H 7.576647 5.867184 5.274221 15.005321 4.724260 41 H 7.518817 5.168792 5.456912 13.820744 4.711589 42 H 6.403064 3.227062 2.154179 12.973184 3.908241 43 H 3.358837 7.255786 8.682531 7.738179 5.766161 44 H 7.142386 2.102567 2.149672 12.020116 4.873402 45 H 4.093865 8.330751 10.071719 5.636194 7.082053 46 H 2.452285 5.728127 7.917334 5.653432 4.738500 47 H 5.836966 9.733117 11.645959 3.491050 8.862078 48 H 4.845907 7.644585 9.863753 3.491083 7.148714 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060891 0.000000 15 C 1.502808 2.892031 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827784 4.486795 17 C 3.560864 3.635362 1.395886 3.611262 4.890552 18 C 3.665174 4.404005 5.861184 4.277684 2.217225 19 C 4.445691 4.370796 2.449857 4.851623 5.829164 20 C 4.740688 4.792127 2.440265 4.674927 6.151900 21 C 4.803754 2.523866 3.402052 5.991558 5.401026 22 C 3.912916 4.503718 6.154436 4.781120 2.437232 23 C 5.074300 5.062672 2.795197 5.183397 6.522051 24 C 4.924530 5.527630 6.982579 5.318027 3.578027 25 C 5.570234 3.465695 4.006464 6.469733 6.135880 26 C 6.153963 6.680178 8.288255 6.583076 4.722117 27 C 5.200634 5.763078 6.971269 5.365744 4.115760 28 C 7.344215 7.806973 9.382602 7.655722 5.970264 29 C 6.562244 7.035228 8.236704 6.632442 5.501278 30 C 7.522309 7.964462 9.362826 7.679843 6.298498 31 C 8.895472 9.287185 10.656598 8.982919 7.708695 32 H 1.094783 2.806548 2.638642 2.154765 2.114112 33 H 2.845088 1.092472 3.455590 4.187980 2.617992 34 H 2.745415 1.088793 2.861042 4.219342 3.076904 35 H 2.163962 4.187656 3.522276 1.090995 2.739824 36 H 2.169374 4.235437 2.686736 1.093193 3.442199 37 H 2.165092 4.704682 4.007921 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786058 3.728871 39 H 3.745914 3.881395 2.131158 3.614598 4.907353 40 H 5.161782 5.049964 3.426966 5.636446 6.479498 41 H 5.623865 5.704641 3.426534 5.379733 7.006988 42 H 4.969407 2.862400 3.711510 6.238381 5.568264 43 H 4.949662 5.364068 7.153251 5.830698 3.498206 44 H 6.419488 4.448443 4.798523 7.183221 6.978369 45 H 6.339654 6.867031 8.569989 6.883398 4.849160 46 H 4.546918 5.148342 6.111368 4.615909 3.708975 47 H 8.285554 8.718875 10.374728 8.627703 6.868258 48 H 7.027531 7.462862 8.476373 6.967840 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620446 6.751667 0.000000 19 C 1.385825 2.786133 7.983547 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439790 4.090471 6.840322 4.147253 4.709971 22 C 6.648508 7.243152 1.373373 8.011348 8.523833 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880886 7.709711 1.467739 9.232355 9.085537 25 C 4.602853 4.080712 7.279536 5.198140 4.728725 26 C 9.106617 9.076535 2.508201 10.473385 10.449396 27 C 8.053438 7.460780 2.478558 9.350518 8.835494 28 C 10.292964 10.057097 3.777477 11.649488 11.440000 29 C 9.369728 8.619475 3.758539 10.646544 9.979855 30 C 10.414138 9.856160 4.267155 11.731516 11.230773 31 C 11.753727 11.065005 5.695684 13.054170 12.426689 32 H 2.755104 3.856968 4.315350 3.989154 4.830252 33 H 4.123338 4.468700 3.612756 5.446804 5.718625 34 H 2.909169 4.161242 4.713629 4.189132 5.156045 35 H 4.550910 3.809528 4.075186 5.572600 4.968496 36 H 3.362225 2.986497 5.339824 4.149032 3.837179 37 H 4.552823 4.616814 4.323541 5.521905 5.572780 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524323 3.870426 2.149189 40 H 2.154289 3.869942 8.651543 1.083857 3.414797 41 H 3.846535 2.167049 8.857361 3.404489 1.084607 42 H 3.347956 4.591119 7.109883 3.980619 5.090029 43 H 7.567311 8.279003 2.219688 8.921911 9.548425 44 H 5.483621 4.605681 7.994925 5.958341 5.140051 45 H 9.245784 9.484202 2.740928 10.618021 10.833706 46 H 7.274598 6.488011 2.666022 8.525477 7.850863 47 H 11.234325 11.094267 4.655302 12.600678 12.476546 48 H 9.697022 8.688900 4.628180 10.915261 10.011798 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711884 8.835077 0.000000 24 C 7.860212 2.536350 9.745358 0.000000 25 C 2.089820 7.649738 5.229712 8.000280 0.000000 26 C 8.956391 3.029932 11.059105 1.403614 9.169584 27 C 7.983192 3.768196 9.669893 1.403619 7.768575 28 C 10.003427 4.411562 12.148239 2.425141 10.004793 29 C 9.139053 4.951282 10.892421 2.426003 8.733049 30 C 10.088612 5.212552 12.075856 2.799651 9.808917 31 C 11.323958 6.617405 13.335202 4.228207 10.894780 32 H 4.797841 4.233773 4.857110 5.688928 5.924603 33 H 3.247297 3.775268 6.101368 4.631259 3.889945 34 H 2.645779 4.497511 5.139778 5.981706 4.132600 35 H 6.304796 4.871534 5.719356 4.864114 6.452121 36 H 5.961834 5.803187 4.322948 6.375269 6.415484 37 H 6.876178 4.697766 5.948905 5.370397 7.496877 38 H 3.671117 5.579687 5.075997 5.536526 3.129239 39 H 4.554452 7.206524 3.375028 7.309971 4.103382 40 H 4.637613 8.530740 2.164087 9.965439 5.932721 41 H 5.520009 9.390061 2.146722 9.746108 5.204134 42 H 1.080769 6.922514 4.803393 8.247775 3.149717 43 H 7.584387 1.081201 9.807966 2.945855 8.443406 44 H 3.135163 8.478634 5.778290 8.578879 1.081215 45 H 9.135372 2.738635 11.322594 2.164556 9.573053 46 H 7.325158 4.028999 8.748650 2.148144 7.001331 47 H 10.886290 5.076643 13.148503 3.409853 10.947117 48 H 9.441377 5.892843 11.027371 3.411068 8.806535 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810333 6.134392 8.076454 7.512754 8.386288 33 H 5.731798 4.911118 6.825711 6.150365 7.008229 34 H 7.024739 6.428092 8.244562 7.740960 8.563133 35 H 6.187781 4.660782 7.125645 5.841417 6.979744 36 H 7.661135 6.340319 8.715502 7.574350 8.680336 37 H 6.510398 5.573767 7.606917 6.818032 7.743768 38 H 6.874852 5.163845 7.721991 6.239857 7.448462 39 H 8.704056 6.881574 9.575420 7.946322 9.241484 40 H 11.149973 10.190634 12.375473 11.514704 12.545640 41 H 11.133061 9.363933 12.047890 10.426386 11.729318 42 H 9.279300 8.531139 10.408267 9.744946 10.622524 43 H 2.927579 4.311149 4.259460 5.312244 5.292637 44 H 9.750856 8.196819 10.477778 9.042804 10.155939 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323099 3.301015 0.000000 34 H 9.926081 2.578043 1.778475 0.000000 35 H 8.219000 3.061664 4.289497 4.727679 0.000000 36 H 9.955244 2.501202 4.743094 4.520059 1.775665 37 H 9.049629 2.483880 4.905982 4.855764 1.774301 38 H 8.613649 4.033235 2.566671 3.473943 3.486925 39 H 10.381233 4.310306 4.507690 4.621308 3.490962 40 H 13.895287 4.521079 6.125993 4.662536 6.452670 41 H 12.859432 5.808504 6.569962 6.159498 5.525936 42 H 11.905692 4.726891 3.641064 2.544243 6.711921 43 H 6.626663 5.172336 4.590745 5.263000 5.934253 44 H 11.147477 6.857701 4.779904 5.184215 7.047453 45 H 4.583085 6.842667 5.943462 7.047644 6.647627 46 H 4.597652 5.563014 4.412945 5.915847 3.817438 47 H 2.673696 8.957248 7.720620 9.090497 8.141768 48 H 2.673388 8.041577 6.637030 8.267126 6.066357 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983409 4.821882 0.000000 39 H 3.133837 4.672219 2.394668 0.000000 40 H 4.961191 6.180778 6.006827 4.954205 0.000000 41 H 4.505164 6.274353 4.731615 2.501101 4.303187 42 H 6.195790 7.016080 4.496712 5.224883 4.234238 43 H 6.849199 5.674912 6.556662 8.261225 9.376039 44 H 7.091667 8.242644 3.647986 4.460052 6.724188 45 H 7.970153 6.712373 7.409559 9.223223 11.207137 46 H 5.513636 4.974366 4.242911 5.854039 9.416268 47 H 9.700416 8.515553 8.757523 10.637813 13.290360 48 H 7.821839 7.237593 6.324782 7.910424 11.839953 41 42 43 44 45 41 H 0.000000 42 H 5.989787 0.000000 43 H 10.432953 7.587131 0.000000 44 H 5.409287 4.166864 9.274823 0.000000 45 H 11.589691 9.337787 2.281252 10.236688 0.000000 46 H 8.334648 7.935729 4.777579 7.401060 4.298872 47 H 13.105048 11.246545 4.716189 11.429262 2.459456 48 H 10.351873 10.136357 6.332086 8.995968 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1766397218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1223808235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001220 -0.000001756 -0.000001487 2 9 0.000000824 -0.000001198 0.000000996 3 9 -0.000000670 0.000000880 0.000002697 4 8 -0.000000597 0.000000767 0.000000508 5 7 0.000000463 -0.000000610 0.000002214 6 7 0.000000163 -0.000000161 -0.000001374 7 7 -0.000000235 0.000000198 0.000002671 8 7 0.000000262 -0.000000335 0.000003933 9 7 -0.000000791 0.000001243 -0.000003408 10 6 0.000000044 0.000000003 0.000000658 11 6 0.000000192 -0.000000157 -0.000000564 12 6 0.000000505 -0.000000697 0.000001183 13 6 -0.000000146 0.000000295 0.000001077 14 6 -0.000000368 0.000000513 -0.000001278 15 6 0.000000434 -0.000000610 -0.000001054 16 6 0.000000219 -0.000000405 0.000001512 17 6 -0.000000883 0.000001117 0.000001416 18 6 0.000000479 -0.000000717 -0.000001859 19 6 0.000000073 -0.000000174 0.000001854 20 6 -0.000001011 0.000001318 0.000002039 21 6 0.000000631 -0.000000915 0.000003198 22 6 0.000001193 -0.000001550 -0.000001907 23 6 -0.000000486 0.000000723 0.000002092 24 6 0.000000251 -0.000000303 -0.000002192 25 6 -0.000000243 0.000000135 0.000003838 26 6 0.000000640 -0.000000763 -0.000002809 27 6 -0.000000382 0.000000607 -0.000001949 28 6 0.000000307 -0.000000383 -0.000003124 29 6 -0.000000619 0.000000968 -0.000002171 30 6 -0.000000272 0.000000515 -0.000002850 31 6 -0.000000696 0.000000864 -0.000003081 32 1 0.000000530 -0.000000735 -0.000000578 33 1 0.000000542 -0.000000797 0.000000887 34 1 0.000000918 -0.000001373 0.000001107 35 1 -0.000000735 0.000001077 -0.000001313 36 1 -0.000000593 0.000000836 -0.000000897 37 1 -0.000000224 0.000000359 -0.000002079 38 1 -0.000000598 0.000000822 0.000001307 39 1 -0.000001145 0.000001608 0.000001354 40 1 0.000000452 -0.000000683 0.000002008 41 1 -0.000001456 0.000001996 0.000002292 42 1 0.000000984 -0.000001527 0.000003151 43 1 0.000001558 -0.000002100 -0.000002218 44 1 -0.000000577 0.000000698 0.000004241 45 1 0.000001057 -0.000001448 -0.000003033 46 1 -0.000000639 0.000000944 -0.000001434 47 1 0.000000575 -0.000000745 -0.000003585 48 1 -0.000001148 0.000001655 -0.000001988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004241 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000028 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -1.59D-11 DEPred=-1.25D-12 R= 1.27D+01 Trust test= 1.27D+01 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.35431920D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190244D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -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 0.000190 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-8.356557D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632918 2.627159 2 9 0 -3.562643 -1.018311 1.751368 3 9 0 -6.953615 -0.906254 -1.480892 4 8 0 -0.769909 0.275713 -1.203489 5 7 0 -2.138941 1.986191 0.764082 6 7 0 1.556365 -1.068368 0.257616 7 7 0 -1.855384 2.696718 -0.349249 8 7 0 -3.726554 3.486157 0.631559 9 7 0 8.613723 0.927758 -1.745962 10 6 0 -1.497855 -0.216109 -0.101700 11 6 0 -0.873059 -1.582477 0.305143 12 6 0 -1.381969 0.793744 1.068181 13 6 0 -2.971752 -0.418649 -0.466331 14 6 0 -0.802270 -2.536186 -0.888779 15 6 0 0.489348 -1.405873 0.914312 16 6 0 -3.934342 -0.803533 0.467698 17 6 0 -3.417781 -0.208107 -1.772175 18 6 0 2.655957 -0.964149 1.077936 19 6 0 -5.274488 -0.974053 0.158759 20 6 0 -4.752332 -0.368037 -2.134224 21 6 0 -3.261083 2.458887 1.325345 22 6 0 2.411909 -1.233582 2.402323 23 6 0 -5.660339 -0.748618 -1.156074 24 6 0 3.943102 -0.572114 0.491570 25 6 0 -2.836263 3.584668 -0.383306 26 6 0 5.139613 -0.645021 1.221761 27 6 0 3.982981 -0.109308 -0.832956 28 6 0 6.342530 -0.258810 0.652488 29 6 0 5.180513 0.278063 -1.414080 30 6 0 6.367937 0.206270 -0.671331 31 6 0 7.605673 0.603739 -1.263614 32 1 0 -1.531020 -2.008845 1.069242 33 1 0 -0.331479 1.063783 1.198739 34 1 0 -1.765595 0.383491 2.000916 35 1 0 -0.133807 -2.135197 -1.652084 36 1 0 -1.794020 -2.674814 -1.327284 37 1 0 -0.424453 -3.511205 -0.570294 38 1 0 -0.985480 1.225357 -1.277950 39 1 0 -2.686375 0.083328 -2.517772 40 1 0 -5.988713 -1.269661 0.918524 41 1 0 -5.088772 -0.202645 -3.151979 42 1 0 -3.687194 2.036018 2.224051 43 1 0 3.095208 -1.209225 3.239881 44 1 0 -2.900723 4.328104 -1.165722 45 1 0 5.137240 -1.017405 2.241155 46 1 0 3.057536 -0.055998 -1.396266 47 1 0 7.264155 -0.319543 1.222259 48 1 0 5.204178 0.637846 -2.437777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545656 4.266737 6.301763 0.000000 5 N 4.998352 3.468240 6.048738 2.944710 0.000000 6 N 2.562171 5.332733 8.687258 3.058256 4.821008 7 N 5.869804 4.596604 6.344603 2.787336 1.350837 8 N 7.094576 4.644467 5.845481 4.734564 2.188144 9 N 9.345231 12.817270 15.677241 9.421889 11.092357 10 C 3.815787 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395721 3.814246 12 C 3.593746 2.916441 6.358538 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952739 4.110229 6.391113 2.829641 4.997052 15 C 1.749183 4.155659 7.834815 2.983043 4.293783 16 C 5.235003 1.353551 3.594936 3.737816 3.330746 17 C 6.233253 3.618393 3.615851 2.751129 3.589286 18 C 2.536736 6.255193 9.944589 4.298688 5.638623 19 C 6.554718 2.338541 2.347876 4.869174 4.354435 20 C 7.394374 4.115342 2.358425 4.140093 4.557672 21 C 5.884002 3.516154 5.730091 4.167397 1.340768 22 C 1.712529 6.013765 10.143942 5.040220 5.810423 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623804 11.078840 5.079814 6.603820 25 C 7.016583 5.125610 6.190773 3.986440 2.087555 26 C 4.702764 8.726345 12.394303 6.453839 7.753070 27 C 4.966844 8.027544 10.984720 4.782834 6.664801 28 C 6.077139 9.994841 13.481765 7.370017 8.774271 29 C 6.285551 9.388474 12.191971 5.954148 7.825376 30 C 6.759511 10.294926 13.392418 7.157993 8.808831 31 C 8.184059 11.681286 14.638994 8.382218 10.048892 32 H 2.797431 2.360921 6.092900 3.311163 4.052530 33 H 3.241593 3.883418 7.410409 2.565925 2.075255 34 H 3.293327 2.292751 6.379811 3.357263 2.058590 35 H 4.400725 4.958613 6.931767 2.533446 5.181145 36 H 4.822403 3.917924 5.456448 3.125657 5.120326 37 H 3.893449 4.631725 7.088365 3.855000 5.911124 38 H 5.145166 4.566463 6.340630 0.976647 2.465611 39 H 6.426973 4.495221 4.501526 2.331779 3.832902 40 H 6.972900 2.577328 2.611570 5.841835 5.044321 41 H 8.347081 5.199730 2.601008 4.762144 5.369175 42 H 5.780785 3.093196 5.749180 4.832934 2.128633 43 H 2.449400 6.824889 11.106590 6.073525 6.613364 44 H 7.958272 6.126313 6.627502 4.578610 3.128740 45 H 4.435312 8.713660 12.651276 6.959320 8.009129 46 H 4.893347 7.393268 10.047549 3.846626 5.986736 47 H 6.780769 10.862219 14.484345 8.413369 9.692500 48 H 7.109453 9.856417 12.292754 6.111000 8.123505 6 7 8 9 10 6 N 0.000000 7 N 5.117048 0.000000 8 N 6.985181 2.255322 0.000000 9 N 7.602970 10.708979 12.824993 0.000000 10 C 3.191192 2.945109 4.383098 10.308057 0.000000 11 C 2.483680 4.438998 5.825807 10.025336 1.556551 12 C 3.571874 2.419616 3.596777 10.385145 1.549792 13 C 4.631423 3.311419 4.125845 11.733436 1.531781 14 C 3.005307 5.365019 6.865237 10.069489 2.546780 15 C 1.297568 4.891381 6.464189 8.861623 2.529189 16 C 5.501102 4.152256 4.297845 12.858911 2.570165 17 C 5.440793 3.592187 4.418242 12.085031 2.544930 18 C 1.375824 5.982558 7.793647 6.859204 4.382381 19 C 6.832218 5.042113 4.744798 14.146634 3.860735 20 C 6.783142 4.579428 4.853513 13.434331 3.840033 21 C 6.065424 2.199277 1.324117 12.360756 3.507283 22 C 2.314956 6.420918 7.943064 7.768021 4.753066 23 C 7.360813 5.196056 4.986831 14.384264 4.326840 24 C 2.448983 6.709297 8.678293 5.391741 5.484771 25 C 6.430917 1.323533 1.353615 11.832928 4.039375 26 C 3.734764 7.909821 9.799177 4.832231 6.781702 27 C 2.828004 6.495710 8.631865 4.832480 5.530434 28 C 4.870184 8.771796 10.742982 3.509818 7.876691 29 C 4.212113 7.515824 9.685678 3.509869 6.824013 30 C 5.063484 8.598202 10.693639 2.592090 7.897694 31 C 6.457880 9.732842 11.845647 1.163535 9.213925 32 H 3.327939 4.925409 5.933547 10.929997 2.141520 33 H 2.999289 2.717541 4.209052 9.418408 2.165571 34 H 4.022736 3.298841 3.917529 11.048328 2.202771 35 H 2.764373 5.292316 7.051417 9.268754 2.819080 36 H 4.039511 5.460189 6.747541 11.021566 2.763150 37 H 3.252157 6.374537 7.830159 10.137811 3.497059 38 H 3.752347 1.945282 4.033724 9.615212 1.929745 39 H 5.199040 3.496119 4.751790 11.357860 2.709178 40 H 7.576643 5.867182 5.274232 15.005309 4.724261 41 H 7.518820 5.168791 5.456928 13.820748 4.711589 42 H 6.403044 3.227062 2.154179 12.973118 3.908248 43 H 3.358837 7.255798 8.682534 7.738174 5.766166 44 H 7.142369 2.102566 2.149672 12.020046 4.873403 45 H 4.093860 8.330767 10.071728 5.636195 7.082057 46 H 2.452291 5.728042 7.917247 5.653431 4.738472 47 H 5.836964 9.733111 11.645942 3.491050 8.862076 48 H 4.845910 7.644495 9.863654 3.491083 7.148688 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905660 3.060896 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827791 4.486793 17 C 3.560864 3.635362 1.395886 3.611266 4.890554 18 C 3.665174 4.403991 5.861182 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851631 5.829163 20 C 4.740689 4.792127 2.440265 4.674933 6.151901 21 C 4.803758 2.523866 3.402062 5.991566 5.401023 22 C 3.912916 4.503721 6.154438 4.781117 2.437232 23 C 5.074300 5.062672 2.795197 5.183404 6.522050 24 C 4.924530 5.527606 6.982574 5.318035 3.578027 25 C 5.570236 3.465695 4.006469 6.469736 6.135879 26 C 6.153961 6.680169 8.288253 6.583073 4.722116 27 C 5.200637 5.763030 6.971257 5.365769 4.115762 28 C 7.344214 7.806956 9.382599 7.655724 5.970263 29 C 6.562247 7.035178 8.236691 6.632468 5.501280 30 C 7.522310 7.964426 9.362817 7.679858 6.298498 31 C 8.895473 9.287146 10.656588 8.982936 7.708695 32 H 1.094783 2.806550 2.638640 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617988 34 H 2.745414 1.088793 2.861040 4.219342 3.076898 35 H 2.163962 4.187654 3.522284 1.090995 2.739822 36 H 2.169374 4.235437 2.686741 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786057 3.728875 39 H 3.745914 3.881395 2.131157 3.614599 4.907356 40 H 5.161783 5.049963 3.426966 5.636455 6.479495 41 H 5.623865 5.704641 3.426534 5.379739 7.006990 42 H 4.969413 2.862401 3.711522 6.238393 5.568261 43 H 4.949662 5.364073 7.153253 5.830694 3.498206 44 H 6.419489 4.448443 4.798527 7.183223 6.978369 45 H 6.339649 6.867038 8.569991 6.883383 4.849156 46 H 4.546923 5.148278 6.111351 4.615948 3.708978 47 H 8.285552 8.718865 10.374727 8.627700 6.868257 48 H 7.027536 7.462800 8.476356 6.967876 6.135381 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620440 6.751669 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439800 4.090482 6.840304 4.147264 4.709983 22 C 6.648505 7.243157 1.373373 8.011344 8.523836 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880878 7.709711 1.467739 9.232349 9.085538 25 C 4.602858 4.080719 7.279523 5.198145 4.728733 26 C 9.106612 9.076538 2.508201 10.473381 10.449398 27 C 8.053424 7.460775 2.478558 9.350508 8.835492 28 C 10.292957 10.057099 3.777476 11.649482 11.440002 29 C 9.369713 8.619470 3.758539 10.646533 9.979853 30 C 10.414127 9.856158 4.267155 11.731507 11.230773 31 C 11.753714 11.065002 5.695683 13.054160 12.426688 32 H 2.755102 3.856964 4.315350 3.989151 4.830248 33 H 4.123337 4.468701 3.612739 5.446803 5.718626 34 H 2.909167 4.161240 4.713613 4.189129 5.156043 35 H 4.550919 3.809539 4.075187 5.572612 4.968509 36 H 3.362235 2.986498 5.339827 4.149044 3.837184 37 H 4.552827 4.616816 4.323549 5.521910 5.572784 38 H 3.982395 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524327 3.870426 2.149190 40 H 2.154289 3.869942 8.651536 1.083857 3.414797 41 H 3.846536 2.167049 8.857364 3.404489 1.084607 42 H 3.347971 4.591133 7.109863 3.980635 5.090045 43 H 7.567309 8.279008 2.219687 8.921907 9.548429 44 H 5.483624 4.605687 7.994914 5.958345 5.140058 45 H 9.245782 9.484206 2.740927 10.618019 10.833709 46 H 7.274581 6.488002 2.666023 8.525464 7.850859 47 H 11.234320 11.094270 4.655302 12.600674 12.476550 48 H 9.697005 8.688892 4.628180 10.915248 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853980 0.000000 23 C 4.711896 8.835076 0.000000 24 C 7.860179 2.536349 9.745356 0.000000 25 C 2.089819 7.649744 5.229718 8.000252 0.000000 26 C 8.956375 3.029933 11.059104 1.403614 9.169575 27 C 7.983129 3.768194 9.669888 1.403619 7.768509 28 C 10.003399 4.411562 12.148238 2.425141 10.004770 29 C 9.138982 4.951279 10.892416 2.426002 8.732974 30 C 10.088559 5.212550 12.075853 2.799651 9.808865 31 C 11.323897 6.617402 13.335198 4.228206 10.894719 32 H 4.797847 4.233772 4.857106 5.688929 5.924605 33 H 3.247294 3.775272 6.101368 4.631230 3.889945 34 H 2.645779 4.497510 5.139776 5.981682 4.132600 35 H 6.304803 4.871529 5.719369 4.864120 6.452126 36 H 5.961845 5.803185 4.322958 6.375275 6.415487 37 H 6.876184 4.697762 5.948910 5.370414 7.496880 38 H 3.671119 5.579699 5.075996 5.536517 3.129239 39 H 4.554462 7.206531 3.375028 7.309973 4.103389 40 H 4.637623 8.530734 2.164087 9.965431 5.932725 41 H 5.520021 9.390065 2.146722 9.746112 5.204142 42 H 1.080769 6.922508 4.803410 8.247742 3.149716 43 H 7.584387 1.081201 9.807966 2.945853 8.443414 44 H 3.135163 8.478642 5.778295 8.578852 1.081215 45 H 9.135378 2.738637 11.322594 2.164555 9.573067 46 H 7.325077 4.028996 8.748643 2.148144 7.001243 47 H 10.886272 5.076643 13.148503 3.409853 10.947107 48 H 9.441288 5.892840 11.027365 3.411068 8.806435 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810332 6.134395 8.076453 7.512757 8.386289 33 H 5.731787 4.911058 6.825690 6.150304 7.008186 34 H 7.024728 6.428048 8.244543 7.740913 8.563098 35 H 6.187775 4.660809 7.125646 5.841444 6.979758 36 H 7.661132 6.340340 8.715504 7.574373 8.680349 37 H 6.510399 5.573811 7.606926 6.818077 7.743797 38 H 6.874855 5.163812 7.721986 6.239822 7.448441 39 H 8.704061 6.881571 9.575424 7.946320 9.241484 40 H 11.149967 10.190622 12.375466 11.514691 12.545629 41 H 11.133066 9.363935 12.047896 10.426389 11.729322 42 H 9.279281 8.531078 10.408237 9.744877 10.622470 43 H 2.927580 4.311144 4.259459 5.312238 5.292633 44 H 9.750849 8.196752 10.477757 9.042727 10.155885 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323052 3.301017 0.000000 34 H 9.926042 2.578044 1.778475 0.000000 35 H 8.219016 3.061664 4.289492 4.727677 0.000000 36 H 9.955259 2.501204 4.743092 4.520061 1.775665 37 H 9.049662 2.483879 4.905979 4.855763 1.774301 38 H 8.613624 4.033235 2.566673 3.473943 3.486925 39 H 10.381233 4.310302 4.507691 4.621307 3.490970 40 H 13.895276 4.521077 6.125992 4.662533 6.452682 41 H 12.859436 5.808500 6.569964 6.159496 5.525950 42 H 11.905631 4.726900 3.641061 2.544244 6.711931 43 H 6.626658 5.172335 4.590753 5.263001 5.934247 44 H 11.147414 6.857702 4.779904 5.184215 7.047456 45 H 4.583086 6.842662 5.943472 7.047648 6.647609 46 H 4.597651 5.563019 4.412865 5.915791 3.817484 47 H 2.673696 8.957246 7.720609 9.090486 8.141762 48 H 2.673387 8.041582 6.636955 8.267068 6.066396 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821882 0.000000 39 H 3.133832 4.672219 2.394667 0.000000 40 H 4.961206 6.180784 6.006826 4.954205 0.000000 41 H 4.505166 6.274356 4.731615 2.501102 4.303187 42 H 6.195806 7.016090 4.496715 5.224894 4.234254 43 H 6.849197 5.674906 6.556677 8.261233 9.376032 44 H 7.091668 8.242646 3.647985 4.460058 6.724191 45 H 7.970139 6.712355 7.409574 9.223229 11.207133 46 H 5.513669 4.974428 4.242858 5.854033 9.416255 47 H 9.700412 8.515553 8.757525 10.637819 13.290354 48 H 7.821871 7.237651 6.324732 7.910418 11.839939 41 42 43 44 45 41 H 0.000000 42 H 5.989802 0.000000 43 H 10.432958 7.587126 0.000000 44 H 5.409294 4.166864 9.274834 0.000000 45 H 11.589696 9.337789 2.281259 10.236705 0.000000 46 H 8.334648 7.935653 4.777574 7.400970 4.298872 47 H 13.105054 11.246524 4.716190 11.429253 2.459457 48 H 10.351875 10.136272 6.332079 8.995863 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769959071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1227370460 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 814. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3242 563. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 814. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1538 434. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001319 -0.000001678 -0.000001251 2 9 0.000000859 -0.000001207 0.000001035 3 9 -0.000000702 0.000000886 0.000002662 4 8 -0.000000491 0.000000781 0.000000676 5 7 0.000000191 -0.000000447 0.000002566 6 7 0.000000116 -0.000000164 -0.000001456 7 7 -0.000000130 0.000000182 0.000002697 8 7 0.000000320 -0.000000653 0.000004233 9 7 -0.000000775 0.000001236 -0.000003405 10 6 -0.000000184 0.000000100 0.000000453 11 6 0.000000136 -0.000000350 -0.000000652 12 6 0.000000479 -0.000000772 0.000001206 13 6 -0.000000326 0.000000181 0.000001276 14 6 -0.000000402 0.000000645 -0.000001229 15 6 0.000000481 -0.000000629 -0.000001249 16 6 0.000000313 -0.000000293 0.000001072 17 6 -0.000000692 0.000001105 0.000001633 18 6 0.000000596 -0.000000658 -0.000001801 19 6 0.000000144 -0.000000180 0.000001883 20 6 -0.000000929 0.000001373 0.000001941 21 6 0.000000564 -0.000000952 0.000003090 22 6 0.000001069 -0.000001598 -0.000001939 23 6 -0.000000589 0.000000614 0.000002334 24 6 0.000000200 -0.000000282 -0.000002206 25 6 -0.000000201 0.000000354 0.000003488 26 6 0.000000571 -0.000000759 -0.000002769 27 6 -0.000000353 0.000000542 -0.000001879 28 6 0.000000367 -0.000000293 -0.000003275 29 6 -0.000000557 0.000000976 -0.000002200 30 6 -0.000000237 0.000000499 -0.000002804 31 6 -0.000000758 0.000000830 -0.000003060 32 1 0.000000537 -0.000000730 -0.000000580 33 1 0.000000593 -0.000000824 0.000000874 34 1 0.000000987 -0.000001310 0.000001115 35 1 -0.000000743 0.000001060 -0.000001318 36 1 -0.000000567 0.000000842 -0.000000879 37 1 -0.000000209 0.000000348 -0.000002082 38 1 -0.000000599 0.000000789 0.000001272 39 1 -0.000001214 0.000001613 0.000001314 40 1 0.000000449 -0.000000683 0.000001978 41 1 -0.000001474 0.000002008 0.000002254 42 1 0.000001097 -0.000001512 0.000003007 43 1 0.000001504 -0.000002126 -0.000002213 44 1 -0.000000589 0.000000750 0.000004220 45 1 0.000001078 -0.000001409 -0.000003053 46 1 -0.000000666 0.000000918 -0.000001444 47 1 0.000000561 -0.000000733 -0.000003571 48 1 -0.000001146 0.000001610 -0.000001961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004233 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000047 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 1.73D-11 DEPred=-8.36D-12 R=-2.07D+00 Trust test=-2.07D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-3.83466266D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 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3.13916 D101 -3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02244 -0.00000 0.00000 -0.00001 -0.00001 0.02243 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12119 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.345190D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632862 2.627165 2 9 0 -3.562653 -1.018340 1.751352 3 9 0 -6.953598 -0.906276 -1.480936 4 8 0 -0.769905 0.275757 -1.203459 5 7 0 -2.138978 1.986191 0.764123 6 7 0 1.556374 -1.068357 0.257614 7 7 0 -1.855415 2.696741 -0.349193 8 7 0 -3.726619 3.486126 0.631593 9 7 0 8.613753 0.927657 -1.746001 10 6 0 -1.497858 -0.216089 -0.101685 11 6 0 -0.873051 -1.582457 0.305142 12 6 0 -1.381993 0.793750 1.068212 13 6 0 -2.971749 -0.418638 -0.466332 14 6 0 -0.802255 -2.536150 -0.888790 15 6 0 0.489355 -1.405848 0.914313 16 6 0 -3.934342 -0.803549 0.467681 17 6 0 -3.417769 -0.208081 -1.772177 18 6 0 2.655966 -0.964127 1.077936 19 6 0 -5.274484 -0.974079 0.158728 20 6 0 -4.752315 -0.368022 -2.134240 21 6 0 -3.261140 2.458854 1.325372 22 6 0 2.411912 -1.233535 2.402326 23 6 0 -5.660326 -0.748630 -1.156104 24 6 0 3.943114 -0.572112 0.491564 25 6 0 -2.836312 3.584672 -0.383254 26 6 0 5.139616 -0.644964 1.221775 27 6 0 3.983006 -0.109387 -0.832989 28 6 0 6.342538 -0.258778 0.652493 29 6 0 5.180543 0.277958 -1.414122 30 6 0 6.367958 0.206220 -0.671354 31 6 0 7.605698 0.603661 -1.263646 32 1 0 -1.531008 -2.008838 1.069237 33 1 0 -0.331507 1.063800 1.198779 34 1 0 -1.765619 0.383481 2.000939 35 1 0 -0.133800 -2.135145 -1.652094 36 1 0 -1.794004 -2.674785 -1.327293 37 1 0 -0.424425 -3.511168 -0.570318 38 1 0 -0.985486 1.225399 -1.277910 39 1 0 -2.686361 0.083373 -2.517764 40 1 0 -5.988712 -1.269708 0.918483 41 1 0 -5.088748 -0.202618 -3.151996 42 1 0 -3.687258 2.035961 2.224063 43 1 0 3.095208 -1.209170 3.239887 44 1 0 -2.900773 4.328120 -1.165659 45 1 0 5.137235 -1.017281 2.241193 46 1 0 3.057568 -0.056118 -1.396313 47 1 0 7.264156 -0.319468 1.222280 48 1 0 5.204217 0.637678 -2.437841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454875 0.000000 3 F 8.771111 4.686017 0.000000 4 O 4.545629 4.266735 6.301765 0.000000 5 N 4.998321 3.468239 6.048737 2.944710 0.000000 6 N 2.562172 5.332747 8.687258 3.058260 4.821042 7 N 5.869769 4.596605 6.344607 2.787340 1.350837 8 N 7.094548 4.644454 5.845457 4.734558 2.188144 9 N 9.345234 12.817302 15.677244 9.421909 11.092449 10 C 3.815770 2.888033 5.669549 1.409160 2.451672 11 C 2.840281 3.105432 6.373409 2.395720 3.814247 12 C 3.593716 2.916441 6.358539 2.409036 1.444788 13 C 4.998375 2.372116 4.137913 2.423563 2.826788 14 C 3.952754 4.110219 6.391099 2.829644 4.997052 15 C 1.749184 4.155667 7.834816 2.983033 4.293789 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233244 3.618393 3.615851 2.751131 3.589283 18 C 2.536737 6.255209 9.944590 4.298682 5.638647 19 C 6.554721 2.338541 2.347876 4.869175 4.354435 20 C 7.394369 4.115342 2.358425 4.140095 4.557670 21 C 5.883976 3.516141 5.730071 4.167391 1.340768 22 C 1.712529 6.013776 10.143944 5.040199 5.810417 23 C 7.505944 3.595314 1.342728 4.996782 4.854525 24 C 3.975738 7.623825 11.078842 5.079816 6.603866 25 C 7.016550 5.125605 6.190764 3.986438 2.087555 26 C 4.702765 8.726359 12.394303 6.453831 7.753087 27 C 4.966846 8.027576 10.984724 4.782860 6.664901 28 C 6.077140 9.994860 13.481765 7.370016 8.774306 29 C 6.285553 9.388508 12.191975 5.954177 7.825484 30 C 6.759514 10.294954 13.392420 7.158007 8.808907 31 C 8.184061 11.681317 14.638997 8.382236 10.048977 32 H 2.797436 2.360921 6.092906 3.311163 4.052528 33 H 3.241555 3.883419 7.410409 2.565921 2.075255 34 H 3.293303 2.292755 6.379816 3.357262 2.058590 35 H 4.400740 4.958602 6.931743 2.533447 5.181144 36 H 4.822414 3.917905 5.456430 3.125670 5.120325 37 H 3.893476 4.631719 7.088356 3.855000 5.911124 38 H 5.145136 4.566463 6.340632 0.976646 2.465613 39 H 6.426962 4.495221 4.501525 2.331783 3.832900 40 H 6.972906 2.577328 2.611571 5.841836 5.044320 41 H 8.347075 5.199730 2.601008 4.762146 5.369172 42 H 5.780763 3.093176 5.749152 4.832925 2.128632 43 H 2.449398 6.824900 11.106593 6.073502 6.613353 44 H 7.958238 6.126309 6.627494 4.578610 3.128740 45 H 4.435313 8.713667 12.651276 6.959301 8.009111 46 H 4.893350 7.393307 10.047555 3.846672 5.986869 47 H 6.780769 10.862234 14.484344 8.413361 9.692517 48 H 7.109456 9.856457 12.292759 6.111042 8.123643 6 7 8 9 10 6 N 0.000000 7 N 5.117077 0.000000 8 N 6.985213 2.255322 0.000000 9 N 7.602969 10.709071 12.825112 0.000000 10 C 3.191205 2.945112 4.383089 10.308084 0.000000 11 C 2.483680 4.439001 5.825800 10.025334 1.556552 12 C 3.571906 2.419616 3.596776 10.385214 1.549792 13 C 4.631429 3.311421 4.125827 11.733454 1.531780 14 C 3.005294 5.365022 6.865223 10.069458 2.546779 15 C 1.297568 4.891383 6.464192 8.861622 2.529188 16 C 5.501111 4.152258 4.297828 12.858933 2.570164 17 C 5.440793 3.592190 4.418220 12.085037 2.544930 18 C 1.375824 5.982575 7.793674 6.859205 4.382387 19 C 6.832224 5.042116 4.744778 14.146650 3.860734 20 C 6.783140 4.579431 4.853487 13.434332 3.840033 21 C 6.065457 2.199277 1.324117 12.360865 3.507275 22 C 2.314955 6.420904 7.943064 7.768024 4.753059 23 C 7.360815 5.196060 4.986807 14.384271 4.326840 24 C 2.448983 6.709337 8.678347 5.391741 5.484785 25 C 6.430947 1.323533 1.353615 11.833038 4.039371 26 C 3.734768 7.909829 9.799201 4.832231 6.781706 27 C 2.827999 6.495812 8.631978 4.832480 5.530467 28 C 4.870185 8.771824 10.743029 3.509818 7.876700 29 C 4.212109 7.515936 9.685806 3.509869 6.824046 30 C 5.063483 8.598276 10.693734 2.592090 7.897717 31 C 6.457879 9.732927 11.845757 1.163535 9.213950 32 H 3.327938 4.925409 5.933538 10.929993 2.141520 33 H 2.999330 2.717537 4.209056 9.418490 2.165571 34 H 4.022767 3.298842 3.917529 11.048396 2.202772 35 H 2.764365 5.292318 7.051402 9.268724 2.819078 36 H 4.039503 5.460196 6.747522 11.021539 2.763151 37 H 3.252132 6.374540 7.830147 10.137754 3.497060 38 H 3.752360 1.945286 4.033720 9.615256 1.929745 39 H 5.199039 3.496121 4.751770 11.357861 2.709180 40 H 7.576650 5.867186 5.274214 15.005328 4.724260 41 H 7.518816 5.168794 5.456901 13.820740 4.711589 42 H 6.403077 3.227061 2.154179 12.973227 3.908236 43 H 3.358837 7.255777 8.682530 7.738181 5.766157 44 H 7.142397 2.102567 2.149672 12.020161 4.873401 45 H 4.093868 8.330739 10.071713 5.636193 7.082051 46 H 2.452282 5.728184 7.917392 5.653431 4.738518 47 H 5.836967 9.733119 11.645969 3.491049 8.862079 48 H 4.845904 7.644645 9.863819 3.491083 7.148731 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060888 0.000000 15 C 1.502808 2.892034 3.854868 2.489382 0.000000 16 C 3.163008 3.070258 1.395393 3.827780 4.486797 17 C 3.560864 3.635362 1.395886 3.611259 4.890551 18 C 3.665174 4.404014 5.861186 4.277681 2.217226 19 C 4.445691 4.370796 2.449857 4.851617 5.829165 20 C 4.740688 4.792127 2.440265 4.674922 6.151899 21 C 4.803752 2.523866 3.402046 5.991553 5.401028 22 C 3.912916 4.503716 6.154435 4.781122 2.437232 23 C 5.074299 5.062672 2.795197 5.183391 6.522051 24 C 4.924530 5.527645 6.982582 5.318021 3.578027 25 C 5.570233 3.465695 4.006462 6.469731 6.135880 26 C 6.153965 6.680185 8.288256 6.583077 4.722119 27 C 5.200632 5.763110 6.971277 5.365727 4.115759 28 C 7.344216 7.806985 9.382605 7.655720 5.970265 29 C 6.562242 7.035261 8.236712 6.632424 5.501277 30 C 7.522309 7.964485 9.362832 7.679833 6.298498 31 C 8.895471 9.287211 10.656604 8.982907 7.708694 32 H 1.094783 2.806547 2.638644 2.154765 2.114112 33 H 2.845089 1.092472 3.455590 4.187982 2.617995 34 H 2.745417 1.088793 2.861044 4.219342 3.076908 35 H 2.163962 4.187657 3.522270 1.090995 2.739825 36 H 2.169373 4.235437 2.686733 1.093193 3.442198 37 H 2.165092 4.704682 4.007919 1.093087 2.733404 38 H 3.225330 2.418228 2.703102 3.786059 3.728869 39 H 3.745915 3.881396 2.131158 3.614597 4.907352 40 H 5.161781 5.049964 3.426966 5.636440 6.479499 41 H 5.623865 5.704641 3.426534 5.379730 7.006986 42 H 4.969403 2.862399 3.711501 6.238373 5.568267 43 H 4.949662 5.364064 7.153249 5.830701 3.498206 44 H 6.419488 4.448443 4.798521 7.183219 6.978369 45 H 6.339657 6.867026 8.569988 6.883407 4.849163 46 H 4.546914 5.148384 6.111379 4.615883 3.708973 47 H 8.285555 8.718881 10.374729 8.627704 6.868259 48 H 7.027528 7.462904 8.476384 6.967816 6.135377 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620450 6.751666 0.000000 19 C 1.385825 2.786133 7.983550 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439783 4.090463 6.840334 4.147245 4.709962 22 C 6.648510 7.243149 1.373373 8.011350 8.523831 23 C 2.370383 2.387635 8.613831 1.388700 1.387839 24 C 7.880891 7.709710 1.467739 9.232359 9.085537 25 C 4.602851 4.080708 7.279544 5.198138 4.728721 26 C 9.106620 9.076533 2.508202 10.473388 10.449394 27 C 8.053447 7.460783 2.478558 9.350525 8.835495 28 C 10.292968 10.057096 3.777477 11.649491 11.439998 29 C 9.369737 8.619478 3.758539 10.646551 9.979856 30 C 10.414146 9.856161 4.267155 11.731521 11.230773 31 C 11.753734 11.065006 5.695684 13.054176 12.426688 32 H 2.755106 3.856971 4.315350 3.989155 4.830255 33 H 4.123338 4.468700 3.612767 5.446804 5.718625 34 H 2.909171 4.161243 4.713639 4.189133 5.156046 35 H 4.550903 3.809521 4.075185 5.572592 4.968488 36 H 3.362217 2.986496 5.339823 4.149023 3.837176 37 H 4.552820 4.616812 4.323536 5.521902 5.572778 38 H 3.982395 2.866211 4.858416 5.029626 4.178671 39 H 3.355141 1.084345 6.524321 3.870426 2.149189 40 H 2.154289 3.869942 8.651547 1.083857 3.414797 41 H 3.846535 2.167049 8.857358 3.404489 1.084607 42 H 3.347946 4.591109 7.109896 3.980608 5.090018 43 H 7.567313 8.278999 2.219688 8.921913 9.548423 44 H 5.483619 4.605678 7.994932 5.958340 5.140048 45 H 9.245785 9.484199 2.740929 10.618023 10.833704 46 H 7.274609 6.488016 2.666022 8.525485 7.850865 47 H 11.234328 11.094264 4.655302 12.600680 12.476544 48 H 9.697034 8.688905 4.628180 10.915269 10.011800 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711876 8.835077 0.000000 24 C 7.860233 2.536350 9.745359 0.000000 25 C 2.089820 7.649734 5.229709 8.000298 0.000000 26 C 8.956401 3.029932 11.059105 1.403614 9.169589 27 C 7.983235 3.768198 9.669896 1.403619 7.768618 28 C 10.003445 4.411563 12.148239 2.425142 10.004807 29 C 9.139100 4.951284 10.892424 2.426003 8.733098 30 C 10.088648 5.212553 12.075858 2.799652 9.808951 31 C 11.323998 6.617406 13.335204 4.228207 10.894819 32 H 4.797837 4.233774 4.857112 5.688928 5.924601 33 H 3.247299 3.775265 6.101368 4.631279 3.889945 34 H 2.645780 4.497512 5.139780 5.981722 4.132600 35 H 6.304791 4.871537 5.719347 4.864110 6.452118 36 H 5.961826 5.803188 4.322941 6.375265 6.415482 37 H 6.876174 4.697769 5.948902 5.370385 7.496875 38 H 3.671116 5.579679 5.075998 5.536532 3.129238 39 H 4.554446 7.206519 3.375028 7.309969 4.103378 40 H 4.637606 8.530743 2.164087 9.965444 5.932719 41 H 5.520001 9.390057 2.146722 9.746106 5.204129 42 H 1.080769 6.922518 4.803382 8.247798 3.149717 43 H 7.584387 1.081201 9.807967 2.945856 8.443399 44 H 3.135163 8.478629 5.778288 8.578896 1.081215 45 H 9.135368 2.738634 11.322594 2.164556 9.573042 46 H 7.325212 4.029001 8.748654 2.148144 7.001390 47 H 10.886301 5.076643 13.148503 3.409853 10.947123 48 H 9.441437 5.892845 11.027375 3.411068 8.806600 26 27 28 29 30 26 C 0.000000 27 C 2.417983 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810334 6.134390 8.076454 7.512751 8.386287 33 H 5.731805 4.911158 6.825724 6.150406 7.008258 34 H 7.024747 6.428122 8.244574 7.740991 8.563156 35 H 6.187785 4.660764 7.125645 5.841398 6.979735 36 H 7.661137 6.340304 8.715501 7.574334 8.680327 37 H 6.510397 5.573738 7.606911 6.818002 7.743749 38 H 6.874850 5.163867 7.721993 6.239881 7.448475 39 H 8.704053 6.881575 9.575417 7.946324 9.241483 40 H 11.149977 10.190641 12.375478 11.514712 12.545647 41 H 11.133057 9.363931 12.047887 10.426384 11.729315 42 H 9.279313 8.531180 10.408288 9.744992 10.622559 43 H 2.927578 4.311152 4.259461 5.312248 5.292640 44 H 9.750860 8.196862 10.477791 9.042855 10.155973 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876816 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878418 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785035 0.000000 33 H 8.323130 3.301014 0.000000 34 H 9.926106 2.578042 1.778474 0.000000 35 H 8.218989 3.061664 4.289501 4.727680 0.000000 36 H 9.955233 2.501201 4.743096 4.520058 1.775665 37 H 9.049607 2.483881 4.905984 4.855765 1.774300 38 H 8.613664 4.033235 2.566670 3.473944 3.486924 39 H 10.381233 4.310309 4.507690 4.621310 3.490956 40 H 13.895294 4.521080 6.125994 4.662538 6.452662 41 H 12.859429 5.808506 6.569962 6.159499 5.525927 42 H 11.905732 4.726885 3.641067 2.544243 6.711914 43 H 6.626665 5.172337 4.590739 5.262999 5.934256 44 H 11.147517 6.857700 4.779904 5.184216 7.047450 45 H 4.583084 6.842670 5.943456 7.047641 6.647639 46 H 4.597651 5.563011 4.412998 5.915885 3.817408 47 H 2.673696 8.957249 7.720627 9.090505 8.141772 48 H 2.673387 8.041574 6.637080 8.267164 6.066331 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983413 4.821882 0.000000 39 H 3.133840 4.672219 2.394668 0.000000 40 H 4.961182 6.180774 6.006828 4.954205 0.000000 41 H 4.505162 6.274350 4.731615 2.501101 4.303187 42 H 6.195778 7.016074 4.496710 5.224875 4.234227 43 H 6.849201 5.674916 6.556652 8.261219 9.376043 44 H 7.091667 8.242643 3.647986 4.460049 6.724187 45 H 7.970162 6.712386 7.409549 9.223218 11.207140 46 H 5.513613 4.974325 4.242946 5.854043 9.416277 47 H 9.700418 8.515552 8.757520 10.637809 13.290363 48 H 7.821818 7.237553 6.324815 7.910427 11.839962 41 42 43 44 45 41 H 0.000000 42 H 5.989776 0.000000 43 H 10.432950 7.587135 0.000000 44 H 5.409284 4.166865 9.274815 0.000000 45 H 11.589688 9.337786 2.281247 10.236675 0.000000 46 H 8.334647 7.935780 4.777583 7.401120 4.298872 47 H 13.105044 11.246559 4.716189 11.429266 2.459455 48 H 10.351871 10.136413 6.332090 8.996037 4.963540 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865708 0.0628039 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1764284848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1221695623 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2773 2527. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 814. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2621 2160. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001165 -0.000001818 -0.000001656 2 9 0.000000802 -0.000001197 0.000000990 3 9 -0.000000645 0.000000875 0.000002721 4 8 -0.000000668 0.000000751 0.000000399 5 7 0.000000548 -0.000000697 0.000002005 6 7 0.000000180 -0.000000173 -0.000001348 7 7 -0.000000218 0.000000186 0.000002609 8 7 0.000000217 -0.000000203 0.000003784 9 7 -0.000000806 0.000001239 -0.000003412 10 6 0.000000191 -0.000000071 0.000000791 11 6 0.000000214 -0.000000019 -0.000000509 12 6 0.000000532 -0.000000650 0.000001161 13 6 -0.000000031 0.000000382 0.000000930 14 6 -0.000000343 0.000000416 -0.000001317 15 6 0.000000399 -0.000000580 -0.000000904 16 6 0.000000127 -0.000000477 0.000001767 17 6 -0.000000989 0.000001122 0.000001296 18 6 0.000000383 -0.000000760 -0.000001906 19 6 0.000000042 -0.000000170 0.000001829 20 6 -0.000001078 0.000001279 0.000002110 21 6 0.000000687 -0.000000872 0.000003283 22 6 0.000001261 -0.000001522 -0.000001838 23 6 -0.000000407 0.000000796 0.000001956 24 6 0.000000314 -0.000000314 -0.000002177 25 6 -0.000000292 0.000000018 0.000004090 26 6 0.000000715 -0.000000761 -0.000002820 27 6 -0.000000397 0.000000667 -0.000002044 28 6 0.000000246 -0.000000438 -0.000003031 29 6 -0.000000639 0.000000954 -0.000002132 30 6 -0.000000264 0.000000537 -0.000002916 31 6 -0.000000691 0.000000887 -0.000003073 32 1 0.000000532 -0.000000740 -0.000000575 33 1 0.000000509 -0.000000773 0.000000897 34 1 0.000000871 -0.000001412 0.000001096 35 1 -0.000000732 0.000001087 -0.000001307 36 1 -0.000000603 0.000000833 -0.000000906 37 1 -0.000000235 0.000000372 -0.000002078 38 1 -0.000000602 0.000000851 0.000001328 39 1 -0.000001100 0.000001609 0.000001381 40 1 0.000000458 -0.000000684 0.000002021 41 1 -0.000001449 0.000001991 0.000002308 42 1 0.000000923 -0.000001513 0.000003208 43 1 0.000001602 -0.000002080 -0.000002217 44 1 -0.000000562 0.000000667 0.000004241 45 1 0.000001037 -0.000001470 -0.000003016 46 1 -0.000000624 0.000000955 -0.000001427 47 1 0.000000580 -0.000000755 -0.000003584 48 1 -0.000001159 0.000001676 -0.000002010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004241 RMS 0.000001465 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 0.000000068 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -5.00D-12 DEPred=-2.35D-11 R= 2.13D-01 Trust test= 2.13D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-8.07445345D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40938 0.59062 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 -0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 -0.00000 0.00000 3.23621 R3 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 -0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 -0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 -0.00000 0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 -0.00000 0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 -0.00000 0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 -0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 -0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 -0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 -0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 -0.00000 0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 -0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 -0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 -0.00000 0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 -0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 -0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 -0.00000 0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 -0.00000 0.00000 1.90175 A23 1.88252 0.00000 -0.00000 0.00000 -0.00000 1.88252 A24 1.89988 0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 -0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 -0.00000 0.00000 1.92853 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 -0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 -0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 -0.00000 0.00000 -0.00000 2.12105 A38 2.17841 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 -0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 -0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 -0.00000 0.00000 2.07478 A47 2.20619 -0.00000 -0.00000 0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 -0.00000 0.00000 -0.00000 2.11126 A50 2.12337 0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 0.00000 -0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 -0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 0.00000 1.92665 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.192463D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632897 2.627161 2 9 0 -3.562647 -1.018323 1.751362 3 9 0 -6.953608 -0.906262 -1.480910 4 8 0 -0.769908 0.275731 -1.203477 5 7 0 -2.138956 1.986191 0.764098 6 7 0 1.556368 -1.068363 0.257615 7 7 0 -1.855396 2.696727 -0.349227 8 7 0 -3.726579 3.486145 0.631573 9 7 0 8.613735 0.927718 -1.745977 10 6 0 -1.497856 -0.216101 -0.101694 11 6 0 -0.873056 -1.582469 0.305142 12 6 0 -1.381979 0.793746 1.068193 13 6 0 -2.971751 -0.418645 -0.466331 14 6 0 -0.802264 -2.536172 -0.888784 15 6 0 0.489351 -1.405863 0.914312 16 6 0 -3.934342 -0.803540 0.467691 17 6 0 -3.417776 -0.208097 -1.772176 18 6 0 2.655961 -0.964141 1.077936 19 6 0 -5.274486 -0.974063 0.158747 20 6 0 -4.752325 -0.368030 -2.134231 21 6 0 -3.261105 2.458874 1.325356 22 6 0 2.411910 -1.233564 2.402324 23 6 0 -5.660334 -0.748623 -1.156086 24 6 0 3.943106 -0.572113 0.491567 25 6 0 -2.836282 3.584670 -0.383285 26 6 0 5.139614 -0.644997 1.221767 27 6 0 3.982991 -0.109341 -0.832970 28 6 0 6.342533 -0.258795 0.652491 29 6 0 5.180525 0.278020 -1.414097 30 6 0 6.367945 0.206250 -0.671340 31 6 0 7.605682 0.603708 -1.263627 32 1 0 -1.531015 -2.008843 1.069240 33 1 0 -0.331490 1.063790 1.198755 34 1 0 -1.765604 0.383487 2.000925 35 1 0 -0.133804 -2.135176 -1.652088 36 1 0 -1.794014 -2.674802 -1.327288 37 1 0 -0.424442 -3.511190 -0.570304 38 1 0 -0.985482 1.225374 -1.277934 39 1 0 -2.686369 0.083346 -2.517769 40 1 0 -5.988713 -1.269680 0.918508 41 1 0 -5.088762 -0.202634 -3.151986 42 1 0 -3.687219 2.035995 2.224056 43 1 0 3.095208 -1.209204 3.239884 44 1 0 -2.900743 4.328111 -1.165696 45 1 0 5.137237 -1.017353 2.241171 46 1 0 3.057549 -0.056048 -1.396286 47 1 0 7.264155 -0.319510 1.222269 48 1 0 5.204194 0.637776 -2.437803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771110 4.686017 0.000000 4 O 4.545645 4.266736 6.301764 0.000000 5 N 4.998340 3.468240 6.048738 2.944710 0.000000 6 N 2.562172 5.332739 8.687258 3.058257 4.821021 7 N 5.869790 4.596604 6.344605 2.787338 1.350837 8 N 7.094565 4.644462 5.845472 4.734562 2.188144 9 N 9.345232 12.817282 15.677242 9.421897 11.092393 10 C 3.815780 2.888034 5.669550 1.409160 2.451672 11 C 2.840281 3.105432 6.373410 2.395721 3.814247 12 C 3.593734 2.916441 6.358539 2.409036 1.444788 13 C 4.998379 2.372116 4.137913 2.423563 2.826789 14 C 3.952745 4.110225 6.391108 2.829642 4.997052 15 C 1.749184 4.155662 7.834816 2.983039 4.293785 16 C 5.235003 1.353551 3.594936 3.737816 3.330746 17 C 6.233249 3.618393 3.615851 2.751130 3.589285 18 C 2.536737 6.255199 9.944589 4.298685 5.638632 19 C 6.554719 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557671 21 C 5.883992 3.516149 5.730083 4.167395 1.340768 22 C 1.712529 6.013769 10.143943 5.040212 5.810420 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623813 11.078841 5.079814 6.603838 25 C 7.016570 5.125609 6.190770 3.986439 2.087555 26 C 4.702765 8.726350 12.394303 6.453835 7.753076 27 C 4.966845 8.027557 10.984722 4.782844 6.664841 28 C 6.077139 9.994848 13.481765 7.370016 8.774284 29 C 6.285552 9.388488 12.191972 5.954160 7.825419 30 C 6.759512 10.294937 13.392419 7.157998 8.808861 31 C 8.184060 11.681298 14.638995 8.382225 10.048925 32 H 2.797433 2.360921 6.092902 3.311163 4.052529 33 H 3.241578 3.883419 7.410409 2.565924 2.075255 34 H 3.293317 2.292753 6.379813 3.357263 2.058590 35 H 4.400731 4.958609 6.931758 2.533447 5.181144 36 H 4.822407 3.917917 5.456441 3.125662 5.120326 37 H 3.893460 4.631722 7.088361 3.855000 5.911124 38 H 5.145154 4.566463 6.340631 0.976646 2.465612 39 H 6.426969 4.495221 4.501525 2.331781 3.832901 40 H 6.972902 2.577328 2.611570 5.841835 5.044321 41 H 8.347078 5.199730 2.601008 4.762145 5.369174 42 H 5.780776 3.093189 5.749170 4.832931 2.128633 43 H 2.449399 6.824893 11.106591 6.073516 6.613360 44 H 7.958258 6.126312 6.627499 4.578610 3.128740 45 H 4.435313 8.713662 12.651276 6.959312 8.009120 46 H 4.893348 7.393284 10.047552 3.846645 5.986790 47 H 6.780769 10.862224 14.484345 8.413365 9.692505 48 H 7.109454 9.856433 12.292756 6.111017 8.123561 6 7 8 9 10 6 N 0.000000 7 N 5.117059 0.000000 8 N 6.985193 2.255322 0.000000 9 N 7.602969 10.709015 12.825040 0.000000 10 C 3.191197 2.945110 4.383094 10.308068 0.000000 11 C 2.483680 4.438999 5.825805 10.025335 1.556552 12 C 3.571886 2.419616 3.596777 10.385172 1.549792 13 C 4.631425 3.311420 4.125838 11.733443 1.531781 14 C 3.005302 5.365020 6.865232 10.069476 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501106 4.152257 4.297839 12.858920 2.570165 17 C 5.440793 3.592188 4.418234 12.085033 2.544930 18 C 1.375824 5.982565 7.793657 6.859204 4.382383 19 C 6.832221 5.042114 4.744791 14.146640 3.860734 20 C 6.783141 4.579429 4.853503 13.434331 3.840033 21 C 6.065437 2.199277 1.324117 12.360799 3.507280 22 C 2.314956 6.420912 7.943064 7.768022 4.753063 23 C 7.360814 5.196057 4.986822 14.384267 4.326840 24 C 2.448983 6.709313 8.678314 5.391741 5.484777 25 C 6.430929 1.323533 1.353615 11.832971 4.039373 26 C 3.734766 7.909823 9.799186 4.832231 6.781704 27 C 2.828002 6.495751 8.631910 4.832480 5.530447 28 C 4.870184 8.771806 10.742999 3.509818 7.876694 29 C 4.212111 7.515869 9.685729 3.509869 6.824026 30 C 5.063484 8.598231 10.693676 2.592090 7.897703 31 C 6.457879 9.732875 11.845690 1.163535 9.213934 32 H 3.327938 4.925409 5.933544 10.929995 2.141520 33 H 2.999305 2.717539 4.209053 9.418440 2.165571 34 H 4.022748 3.298841 3.917529 11.048355 2.202771 35 H 2.764370 5.292317 7.051411 9.268742 2.819079 36 H 4.039508 5.460192 6.747534 11.021555 2.763150 37 H 3.252147 6.374538 7.830155 10.137788 3.497059 38 H 3.752352 1.945283 4.033722 9.615229 1.929745 39 H 5.199040 3.496119 4.751782 11.357860 2.709179 40 H 7.576646 5.867184 5.274225 15.005316 4.724260 41 H 7.518818 5.168792 5.456917 13.820745 4.711589 42 H 6.403057 3.227062 2.154179 12.973161 3.908243 43 H 3.358837 7.255789 8.682532 7.738177 5.766162 44 H 7.142380 2.102567 2.149672 12.020091 4.873403 45 H 4.093864 8.330754 10.071720 5.636194 7.082054 46 H 2.452287 5.728100 7.917306 5.653431 4.738491 47 H 5.836965 9.733113 11.645951 3.491050 8.862077 48 H 4.845908 7.644556 9.863720 3.491083 7.148705 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060893 0.000000 15 C 1.502808 2.892030 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827787 4.486795 17 C 3.560864 3.635362 1.395886 3.611263 4.890553 18 C 3.665174 4.404000 5.861183 4.277685 2.217225 19 C 4.445692 4.370796 2.449857 4.851626 5.829164 20 C 4.740689 4.792127 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402056 5.991561 5.401025 22 C 3.912916 4.503719 6.154437 4.781119 2.437232 23 C 5.074300 5.062672 2.795197 5.183399 6.522051 24 C 4.924530 5.527622 6.982577 5.318030 3.578027 25 C 5.570235 3.465695 4.006467 6.469734 6.135879 26 C 6.153963 6.680175 8.288254 6.583075 4.722117 27 C 5.200635 5.763062 6.971265 5.365752 4.115761 28 C 7.344215 7.806967 9.382601 7.655723 5.970264 29 C 6.562245 7.035211 8.236699 6.632451 5.501279 30 C 7.522309 7.964449 9.362823 7.679848 6.298498 31 C 8.895472 9.287171 10.656594 8.982924 7.708694 32 H 1.094783 2.806549 2.638641 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187979 2.617990 34 H 2.745415 1.088793 2.861042 4.219342 3.076902 35 H 2.163962 4.187656 3.522278 1.090995 2.739823 36 H 2.169374 4.235437 2.686738 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786058 3.728872 39 H 3.745914 3.881395 2.131158 3.614598 4.907354 40 H 5.161782 5.049964 3.426966 5.636449 6.479497 41 H 5.623865 5.704641 3.426534 5.379735 7.006989 42 H 4.969409 2.862400 3.711514 6.238385 5.568263 43 H 4.949662 5.364070 7.153251 5.830697 3.498206 44 H 6.419489 4.448443 4.798525 7.183222 6.978369 45 H 6.339653 6.867032 8.569989 6.883394 4.849159 46 H 4.546919 5.148321 6.111362 4.615921 3.708976 47 H 8.285553 8.718870 10.374727 8.627702 6.868258 48 H 7.027532 7.462842 8.476367 6.967851 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620444 6.751668 0.000000 19 C 1.385825 2.786133 7.983545 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439794 4.090475 6.840315 4.147257 4.709975 22 C 6.648507 7.243154 1.373373 8.011346 8.523834 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880883 7.709710 1.467739 9.232353 9.085538 25 C 4.602855 4.080714 7.279531 5.198142 4.728728 26 C 9.106615 9.076536 2.508201 10.473384 10.449396 27 C 8.053434 7.460779 2.478558 9.350515 8.835494 28 C 10.292961 10.057097 3.777477 11.649486 11.440001 29 C 9.369723 8.619473 3.758539 10.646540 9.979854 30 C 10.414134 9.856159 4.267155 11.731513 11.230773 31 C 11.753722 11.065003 5.695684 13.054166 12.426688 32 H 2.755103 3.856967 4.315350 3.989153 4.830251 33 H 4.123338 4.468701 3.612750 5.446804 5.718626 34 H 2.909168 4.161241 4.713623 4.189130 5.156044 35 H 4.550913 3.809532 4.075186 5.572604 4.968501 36 H 3.362228 2.986497 5.339825 4.149036 3.837181 37 H 4.552824 4.616814 4.323544 5.521907 5.572782 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524324 3.870426 2.149189 40 H 2.154289 3.869942 8.651540 1.083857 3.414797 41 H 3.846535 2.167049 8.857362 3.404489 1.084607 42 H 3.347962 4.591124 7.109876 3.980625 5.090035 43 H 7.567310 8.279004 2.219688 8.921910 9.548426 44 H 5.483623 4.605683 7.994921 5.958343 5.140054 45 H 9.245783 9.484203 2.740927 10.618020 10.833707 46 H 7.274592 6.488008 2.666022 8.525473 7.850862 47 H 11.234323 11.094267 4.655302 12.600676 12.476547 48 H 9.697016 8.688897 4.628180 10.915257 10.011797 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711889 8.835077 0.000000 24 C 7.860200 2.536350 9.745357 0.000000 25 C 2.089819 7.649739 5.229715 8.000270 0.000000 26 C 8.956384 3.029933 11.059105 1.403614 9.169579 27 C 7.983171 3.768195 9.669892 1.403619 7.768553 28 C 10.003416 4.411562 12.148238 2.425141 10.004783 29 C 9.139029 4.951281 10.892419 2.426003 8.733024 30 C 10.088594 5.212551 12.075855 2.799651 9.808899 31 C 11.323937 6.617404 13.335200 4.228206 10.894758 32 H 4.797843 4.233773 4.857109 5.688928 5.924604 33 H 3.247296 3.775269 6.101368 4.631249 3.889945 34 H 2.645779 4.497511 5.139777 5.981698 4.132600 35 H 6.304799 4.871532 5.719360 4.864116 6.452123 36 H 5.961838 5.803186 4.322952 6.375271 6.415485 37 H 6.876180 4.697765 5.948906 5.370403 7.496878 38 H 3.671118 5.579691 5.075997 5.536523 3.129239 39 H 4.554456 7.206526 3.375028 7.309971 4.103384 40 H 4.637617 8.530738 2.164087 9.965436 5.932723 41 H 5.520013 9.390062 2.146722 9.746109 5.204137 42 H 1.080769 6.922512 4.803399 8.247764 3.149717 43 H 7.584387 1.081201 9.807966 2.945854 8.443408 44 H 3.135163 8.478636 5.778292 8.578869 1.081215 45 H 9.135372 2.738636 11.322594 2.164555 9.573055 46 H 7.325132 4.028998 8.748648 2.148144 7.001303 47 H 10.886282 5.076643 13.148503 3.409853 10.947111 48 H 9.441348 5.892842 11.027369 3.411068 8.806502 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810333 6.134393 8.076454 7.512755 8.386288 33 H 5.731794 4.911098 6.825703 6.150345 7.008214 34 H 7.024735 6.428078 8.244555 7.740944 8.563121 35 H 6.187780 4.660790 7.125646 5.841426 6.979748 36 H 7.661134 6.340325 8.715503 7.574357 8.680340 37 H 6.510399 5.573781 7.606921 6.818046 7.743778 38 H 6.874852 5.163834 7.721988 6.239846 7.448454 39 H 8.704058 6.881573 9.575421 7.946321 9.241484 40 H 11.149971 10.190630 12.375470 11.514699 12.545636 41 H 11.133062 9.363933 12.047892 10.426387 11.729319 42 H 9.279293 8.531119 10.408256 9.744923 10.622505 43 H 2.927579 4.311147 4.259460 5.312242 5.292636 44 H 9.750852 8.196797 10.477769 9.042778 10.155919 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323083 3.301015 0.000000 34 H 9.926067 2.578043 1.778475 0.000000 35 H 8.219005 3.061664 4.289495 4.727678 0.000000 36 H 9.955248 2.501203 4.743093 4.520059 1.775665 37 H 9.049640 2.483880 4.905981 4.855764 1.774301 38 H 8.613640 4.033235 2.566672 3.473943 3.486925 39 H 10.381232 4.310305 4.507691 4.621308 3.490965 40 H 13.895283 4.521078 6.125993 4.662535 6.452674 41 H 12.859433 5.808502 6.569963 6.159497 5.525941 42 H 11.905671 4.726894 3.641063 2.544243 6.711924 43 H 6.626661 5.172336 4.590748 5.263001 5.934251 44 H 11.147454 6.857701 4.779904 5.184215 7.047454 45 H 4.583085 6.842665 5.943464 7.047644 6.647622 46 H 4.597651 5.563016 4.412919 5.915829 3.817452 47 H 2.673696 8.957247 7.720615 9.090493 8.141767 48 H 2.673387 8.041579 6.637005 8.267107 6.066369 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983407 4.821882 0.000000 39 H 3.133835 4.672219 2.394668 0.000000 40 H 4.961196 6.180780 6.006827 4.954205 0.000000 41 H 4.505165 6.274354 4.731615 2.501101 4.303187 42 H 6.195796 7.016084 4.496713 5.224887 4.234244 43 H 6.849199 5.674910 6.556667 8.261228 9.376036 44 H 7.091668 8.242645 3.647985 4.460054 6.724190 45 H 7.970149 6.712369 7.409563 9.223225 11.207135 46 H 5.513646 4.974385 4.242894 5.854037 9.416264 47 H 9.700415 8.515554 8.757522 10.637815 13.290357 48 H 7.821849 7.237611 6.324765 7.910422 11.839948 41 42 43 44 45 41 H 0.000000 42 H 5.989792 0.000000 43 H 10.432955 7.587129 0.000000 44 H 5.409290 4.166864 9.274826 0.000000 45 H 11.589693 9.337786 2.281254 10.236691 0.000000 46 H 8.334648 7.935705 4.777578 7.401031 4.298872 47 H 13.105049 11.246536 4.716190 11.429256 2.459456 48 H 10.351874 10.136329 6.332084 8.995933 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1767780154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1225191319 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2393 720. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001263 -0.000001730 -0.000001398 2 9 0.000000842 -0.000001208 0.000001050 3 9 -0.000000679 0.000000882 0.000002683 4 8 -0.000000554 0.000000761 0.000000560 5 7 0.000000248 -0.000000521 0.000002404 6 7 0.000000140 -0.000000173 -0.000001425 7 7 -0.000000130 0.000000198 0.000002640 8 7 0.000000253 -0.000000531 0.000004131 9 7 -0.000000843 0.000001210 -0.000003384 10 6 -0.000000051 0.000000028 0.000000597 11 6 0.000000159 -0.000000231 -0.000000630 12 6 0.000000516 -0.000000740 0.000001202 13 6 -0.000000221 0.000000258 0.000001137 14 6 -0.000000378 0.000000568 -0.000001266 15 6 0.000000462 -0.000000603 -0.000001109 16 6 0.000000230 -0.000000351 0.000001279 17 6 -0.000000793 0.000001112 0.000001524 18 6 0.000000520 -0.000000692 -0.000001864 19 6 0.000000103 -0.000000178 0.000001857 20 6 -0.000000981 0.000001339 0.000002003 21 6 0.000000626 -0.000000925 0.000003153 22 6 0.000001131 -0.000001572 -0.000001876 23 6 -0.000000523 0.000000676 0.000002219 24 6 0.000000269 -0.000000290 -0.000002187 25 6 -0.000000201 0.000000231 0.000003675 26 6 0.000000577 -0.000000761 -0.000002787 27 6 -0.000000394 0.000000571 -0.000001914 28 6 0.000000302 -0.000000383 -0.000003075 29 6 -0.000000673 0.000000965 -0.000002226 30 6 -0.000000325 0.000000496 -0.000002821 31 6 -0.000000502 0.000000930 -0.000003172 32 1 0.000000537 -0.000000735 -0.000000571 33 1 0.000000561 -0.000000803 0.000000882 34 1 0.000000947 -0.000001342 0.000001093 35 1 -0.000000745 0.000001066 -0.000001305 36 1 -0.000000576 0.000000838 -0.000000887 37 1 -0.000000219 0.000000355 -0.000002080 38 1 -0.000000599 0.000000819 0.000001296 39 1 -0.000001172 0.000001611 0.000001339 40 1 0.000000456 -0.000000684 0.000001993 41 1 -0.000001468 0.000002003 0.000002266 42 1 0.000001042 -0.000001498 0.000003055 43 1 0.000001543 -0.000002109 -0.000002218 44 1 -0.000000584 0.000000730 0.000004217 45 1 0.000001069 -0.000001427 -0.000003049 46 1 -0.000000644 0.000000933 -0.000001441 47 1 0.000000597 -0.000000737 -0.000003574 48 1 -0.000001138 0.000001642 -0.000001998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004217 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000013 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= 4.55D-13 DEPred=-3.19D-11 R=-1.42D-02 Trust test=-1.42D-02 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.16994168D-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= 1.87190243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 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 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.080958D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632885 2.627162 2 9 0 -3.562649 -1.018329 1.751358 3 9 0 -6.953605 -0.906267 -1.480919 4 8 0 -0.769907 0.275740 -1.203470 5 7 0 -2.138964 1.986191 0.764107 6 7 0 1.556371 -1.068361 0.257615 7 7 0 -1.855403 2.696732 -0.349215 8 7 0 -3.726593 3.486138 0.631581 9 7 0 8.613742 0.927696 -1.745986 10 6 0 -1.497857 -0.216097 -0.101691 11 6 0 -0.873054 -1.582465 0.305142 12 6 0 -1.381984 0.793747 1.068200 13 6 0 -2.971751 -0.418642 -0.466332 14 6 0 -0.802261 -2.536164 -0.888786 15 6 0 0.489353 -1.405858 0.914312 16 6 0 -3.934342 -0.803543 0.467688 17 6 0 -3.417774 -0.208091 -1.772176 18 6 0 2.655962 -0.964136 1.077936 19 6 0 -5.274485 -0.974069 0.158740 20 6 0 -4.752321 -0.368027 -2.134234 21 6 0 -3.261117 2.458867 1.325362 22 6 0 2.411911 -1.233554 2.402325 23 6 0 -5.660331 -0.748625 -1.156093 24 6 0 3.943109 -0.572113 0.491566 25 6 0 -2.836293 3.584670 -0.383274 26 6 0 5.139615 -0.644985 1.221770 27 6 0 3.982997 -0.109357 -0.832977 28 6 0 6.342534 -0.258789 0.652492 29 6 0 5.180532 0.277997 -1.414106 30 6 0 6.367950 0.206239 -0.671345 31 6 0 7.605688 0.603691 -1.263634 32 1 0 -1.531013 -2.008841 1.069239 33 1 0 -0.331496 1.063793 1.198764 34 1 0 -1.765610 0.383484 2.000930 35 1 0 -0.133802 -2.135165 -1.652091 36 1 0 -1.794010 -2.674796 -1.327290 37 1 0 -0.424436 -3.511182 -0.570309 38 1 0 -0.985484 1.225383 -1.277926 39 1 0 -2.686366 0.083356 -2.517767 40 1 0 -5.988713 -1.269690 0.918499 41 1 0 -5.088757 -0.202628 -3.151989 42 1 0 -3.687232 2.035983 2.224059 43 1 0 3.095208 -1.209192 3.239885 44 1 0 -2.900754 4.328114 -1.165683 45 1 0 5.137236 -1.017326 2.241179 46 1 0 3.057556 -0.056074 -1.396296 47 1 0 7.264155 -0.319494 1.222273 48 1 0 5.204202 0.637741 -2.437817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454875 0.000000 3 F 8.771110 4.686017 0.000000 4 O 4.545640 4.266736 6.301764 0.000000 5 N 4.998334 3.468240 6.048737 2.944710 0.000000 6 N 2.562172 5.332742 8.687258 3.058258 4.821029 7 N 5.869783 4.596605 6.344605 2.787338 1.350837 8 N 7.094559 4.644460 5.845466 4.734561 2.188144 9 N 9.345233 12.817290 15.677243 9.421901 11.092414 10 C 3.815777 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105432 6.373410 2.395721 3.814247 12 C 3.593728 2.916441 6.358539 2.409036 1.444788 13 C 4.998378 2.372116 4.137913 2.423563 2.826789 14 C 3.952748 4.110223 6.391105 2.829643 4.997052 15 C 1.749184 4.155664 7.834816 2.983037 4.293786 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233248 3.618393 3.615851 2.751130 3.589284 18 C 2.536737 6.255203 9.944590 4.298684 5.638637 19 C 6.554720 2.338541 2.347876 4.869175 4.354435 20 C 7.394371 4.115342 2.358425 4.140094 4.557670 21 C 5.883986 3.516147 5.730079 4.167393 1.340768 22 C 1.712529 6.013771 10.143943 5.040208 5.810419 23 C 7.505945 3.595314 1.342728 4.996781 4.854525 24 C 3.975737 7.623817 11.078841 5.079815 6.603848 25 C 7.016563 5.125607 6.190767 3.986439 2.087555 26 C 4.702765 8.726353 12.394303 6.453834 7.753079 27 C 4.966846 8.027564 10.984723 4.782850 6.664863 28 C 6.077140 9.994852 13.481765 7.370016 8.774292 29 C 6.285552 9.388495 12.191973 5.954166 7.825443 30 C 6.759513 10.294943 13.392419 7.158002 8.808878 31 C 8.184060 11.681305 14.638996 8.382229 10.048944 32 H 2.797434 2.360921 6.092904 3.311163 4.052529 33 H 3.241570 3.883419 7.410409 2.565923 2.075255 34 H 3.293312 2.292753 6.379814 3.357263 2.058590 35 H 4.400734 4.958606 6.931753 2.533447 5.181144 36 H 4.822410 3.917913 5.456438 3.125665 5.120325 37 H 3.893465 4.631721 7.088360 3.855000 5.911124 38 H 5.145148 4.566463 6.340631 0.976646 2.465612 39 H 6.426967 4.495221 4.501525 2.331781 3.832901 40 H 6.972904 2.577328 2.611570 5.841835 5.044320 41 H 8.347078 5.199730 2.601008 4.762145 5.369173 42 H 5.780772 3.093185 5.749164 4.832929 2.128632 43 H 2.449399 6.824896 11.106592 6.073511 6.613358 44 H 7.958251 6.126311 6.627497 4.578610 3.128740 45 H 4.435313 8.713664 12.651276 6.959308 8.009116 46 H 4.893349 7.393293 10.047553 3.846655 5.986819 47 H 6.780769 10.862228 14.484345 8.413364 9.692510 48 H 7.109455 9.856442 12.292757 6.111026 8.123590 6 7 8 9 10 6 N 0.000000 7 N 5.117066 0.000000 8 N 6.985200 2.255322 0.000000 9 N 7.602969 10.709036 12.825066 0.000000 10 C 3.191200 2.945111 4.383092 10.308074 0.000000 11 C 2.483680 4.438999 5.825803 10.025335 1.556552 12 C 3.571893 2.419616 3.596776 10.385187 1.549792 13 C 4.631427 3.311420 4.125834 11.733447 1.531780 14 C 3.005299 5.365021 6.865229 10.069470 2.546780 15 C 1.297568 4.891382 6.464191 8.861623 2.529189 16 C 5.501108 4.152257 4.297835 12.858925 2.570165 17 C 5.440793 3.592188 4.418229 12.085034 2.544930 18 C 1.375824 5.982568 7.793664 6.859205 4.382384 19 C 6.832222 5.042115 4.744786 14.146644 3.860734 20 C 6.783141 4.579430 4.853497 13.434332 3.840033 21 C 6.065444 2.199277 1.324117 12.360823 3.507278 22 C 2.314956 6.420910 7.943064 7.768023 4.753062 23 C 7.360814 5.196058 4.986816 14.384269 4.326840 24 C 2.448983 6.709322 8.678326 5.391741 5.484780 25 C 6.430935 1.323533 1.353615 11.832996 4.039373 26 C 3.734766 7.909825 9.799191 4.832231 6.781705 27 C 2.828001 6.495773 8.631935 4.832480 5.530454 28 C 4.870185 8.771812 10.743009 3.509818 7.876696 29 C 4.212111 7.515893 9.685757 3.509869 6.824034 30 C 5.063484 8.598247 10.693697 2.592090 7.897708 31 C 6.457879 9.732894 11.845714 1.163535 9.213940 32 H 3.327938 4.925409 5.933542 10.929994 2.141520 33 H 2.999314 2.717538 4.209054 9.418458 2.165571 34 H 4.022754 3.298841 3.917529 11.048370 2.202772 35 H 2.764368 5.292317 7.051408 9.268736 2.819079 36 H 4.039506 5.460193 6.747530 11.021549 2.763151 37 H 3.252142 6.374539 7.830152 10.137776 3.497059 38 H 3.752355 1.945284 4.033722 9.615239 1.929745 39 H 5.199040 3.496120 4.751778 11.357860 2.709179 40 H 7.576647 5.867184 5.274221 15.005321 4.724260 41 H 7.518818 5.168792 5.456912 13.820743 4.711589 42 H 6.403064 3.227062 2.154179 12.973185 3.908241 43 H 3.358837 7.255785 8.682531 7.738179 5.766161 44 H 7.142386 2.102567 2.149672 12.020117 4.873402 45 H 4.093865 8.330748 10.071717 5.636194 7.082052 46 H 2.452285 5.728131 7.917337 5.653431 4.738501 47 H 5.836966 9.733115 11.645957 3.491050 8.862078 48 H 4.845907 7.644588 9.863756 3.491083 7.148714 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060891 0.000000 15 C 1.502808 2.892031 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827784 4.486795 17 C 3.560864 3.635362 1.395886 3.611262 4.890552 18 C 3.665174 4.404005 5.861184 4.277683 2.217225 19 C 4.445691 4.370796 2.449857 4.851623 5.829164 20 C 4.740689 4.792127 2.440265 4.674927 6.151900 21 C 4.803755 2.523866 3.402052 5.991558 5.401026 22 C 3.912916 4.503718 6.154436 4.781120 2.437232 23 C 5.074300 5.062672 2.795197 5.183397 6.522051 24 C 4.924530 5.527630 6.982579 5.318027 3.578027 25 C 5.570234 3.465695 4.006465 6.469733 6.135880 26 C 6.153963 6.680178 8.288255 6.583076 4.722118 27 C 5.200634 5.763080 6.971269 5.365743 4.115760 28 C 7.344215 7.806973 9.382602 7.655722 5.970264 29 C 6.562244 7.035229 8.236704 6.632441 5.501278 30 C 7.522309 7.964462 9.362826 7.679842 6.298498 31 C 8.895472 9.287186 10.656598 8.982918 7.708695 32 H 1.094783 2.806548 2.638643 2.154765 2.114112 33 H 2.845088 1.092472 3.455590 4.187980 2.617992 34 H 2.745415 1.088793 2.861042 4.219342 3.076904 35 H 2.163962 4.187656 3.522276 1.090995 2.739824 36 H 2.169374 4.235437 2.686736 1.093193 3.442199 37 H 2.165092 4.704682 4.007921 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786058 3.728871 39 H 3.745915 3.881395 2.131158 3.614598 4.907353 40 H 5.161782 5.049964 3.426966 5.636446 6.479498 41 H 5.623865 5.704641 3.426534 5.379734 7.006988 42 H 4.969407 2.862400 3.711510 6.238381 5.568264 43 H 4.949662 5.364068 7.153251 5.830698 3.498206 44 H 6.419489 4.448443 4.798523 7.183221 6.978369 45 H 6.339654 6.867030 8.569989 6.883399 4.849160 46 H 4.546917 5.148344 6.111369 4.615907 3.708975 47 H 8.285554 8.718874 10.374728 8.627703 6.868258 48 H 7.027531 7.462864 8.476373 6.967838 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620446 6.751667 0.000000 19 C 1.385825 2.786133 7.983547 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439790 4.090471 6.840322 4.147253 4.709971 22 C 6.648508 7.243152 1.373373 8.011348 8.523833 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880886 7.709711 1.467739 9.232355 9.085537 25 C 4.602854 4.080712 7.279536 5.198140 4.728725 26 C 9.106617 9.076535 2.508201 10.473385 10.449395 27 C 8.053439 7.460781 2.478558 9.350519 8.835494 28 C 10.292964 10.057097 3.777477 11.649488 11.440000 29 C 9.369728 8.619475 3.758539 10.646544 9.979855 30 C 10.414138 9.856160 4.267155 11.731516 11.230773 31 C 11.753727 11.065004 5.695684 13.054170 12.426688 32 H 2.755104 3.856968 4.315350 3.989154 4.830252 33 H 4.123338 4.468700 3.612756 5.446804 5.718625 34 H 2.909169 4.161242 4.713629 4.189131 5.156045 35 H 4.550910 3.809528 4.075186 5.572600 4.968497 36 H 3.362225 2.986497 5.339824 4.149032 3.837180 37 H 4.552823 4.616814 4.323541 5.521905 5.572781 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524323 3.870426 2.149189 40 H 2.154289 3.869942 8.651543 1.083857 3.414797 41 H 3.846535 2.167049 8.857361 3.404489 1.084607 42 H 3.347956 4.591119 7.109883 3.980619 5.090029 43 H 7.567312 8.279003 2.219688 8.921911 9.548425 44 H 5.483621 4.605681 7.994925 5.958342 5.140052 45 H 9.245784 9.484202 2.740928 10.618021 10.833706 46 H 7.274598 6.488011 2.666022 8.525477 7.850863 47 H 11.234324 11.094266 4.655302 12.600677 12.476546 48 H 9.697023 8.688900 4.628180 10.915261 10.011798 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711884 8.835077 0.000000 24 C 7.860212 2.536350 9.745358 0.000000 25 C 2.089820 7.649738 5.229712 8.000280 0.000000 26 C 8.956390 3.029932 11.059105 1.403614 9.169583 27 C 7.983194 3.768196 9.669893 1.403619 7.768577 28 C 10.003426 4.411562 12.148239 2.425141 10.004792 29 C 9.139055 4.951282 10.892421 2.426003 8.733051 30 C 10.088613 5.212552 12.075856 2.799651 9.808918 31 C 11.323959 6.617405 13.335202 4.228206 10.894780 32 H 4.797841 4.233773 4.857110 5.688928 5.924603 33 H 3.247297 3.775268 6.101368 4.631260 3.889945 34 H 2.645779 4.497511 5.139778 5.981706 4.132600 35 H 6.304796 4.871534 5.719356 4.864114 6.452121 36 H 5.961834 5.803187 4.322948 6.375269 6.415484 37 H 6.876178 4.697766 5.948905 5.370396 7.496877 38 H 3.671117 5.579687 5.075997 5.536526 3.129239 39 H 4.554452 7.206524 3.375028 7.309971 4.103382 40 H 4.637613 8.530740 2.164087 9.965439 5.932721 41 H 5.520009 9.390061 2.146722 9.746108 5.204134 42 H 1.080769 6.922514 4.803393 8.247776 3.149717 43 H 7.584387 1.081201 9.807967 2.945855 8.443405 44 H 3.135163 8.478634 5.778290 8.578879 1.081215 45 H 9.135370 2.738635 11.322594 2.164556 9.573050 46 H 7.325161 4.028999 8.748650 2.148144 7.001335 47 H 10.886289 5.076643 13.148503 3.409853 10.947115 48 H 9.441380 5.892844 11.027371 3.411068 8.806538 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810333 6.134392 8.076454 7.512753 8.386288 33 H 5.731798 4.911120 6.825710 6.150367 7.008230 34 H 7.024739 6.428094 8.244562 7.740961 8.563134 35 H 6.187781 4.660781 7.125646 5.841416 6.979743 36 H 7.661135 6.340318 8.715503 7.574349 8.680335 37 H 6.510399 5.573766 7.606917 6.818030 7.743767 38 H 6.874851 5.163846 7.721990 6.239858 7.448462 39 H 8.704056 6.881574 9.575419 7.946322 9.241483 40 H 11.149973 10.190634 12.375473 11.514704 12.545640 41 H 11.133061 9.363933 12.047890 10.426386 11.729318 42 H 9.279300 8.531141 10.408267 9.744948 10.622524 43 H 2.927579 4.311149 4.259460 5.312244 5.292637 44 H 9.750855 8.196821 10.477777 9.042806 10.155939 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323100 3.301015 0.000000 34 H 9.926081 2.578043 1.778475 0.000000 35 H 8.218999 3.061664 4.289497 4.727679 0.000000 36 H 9.955243 2.501202 4.743094 4.520059 1.775665 37 H 9.049629 2.483880 4.905982 4.855764 1.774301 38 H 8.613649 4.033235 2.566671 3.473943 3.486925 39 H 10.381233 4.310306 4.507690 4.621308 3.490962 40 H 13.895287 4.521079 6.125993 4.662536 6.452670 41 H 12.859432 5.808504 6.569962 6.159498 5.525937 42 H 11.905693 4.726891 3.641064 2.544243 6.711921 43 H 6.626663 5.172336 4.590745 5.263000 5.934253 44 H 11.147477 6.857701 4.779904 5.184215 7.047453 45 H 4.583085 6.842667 5.943461 7.047643 6.647628 46 H 4.597651 5.563014 4.412948 5.915850 3.817436 47 H 2.673696 8.957248 7.720619 9.090497 8.141769 48 H 2.673387 8.041577 6.637032 8.267127 6.066355 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983409 4.821882 0.000000 39 H 3.133837 4.672219 2.394668 0.000000 40 H 4.961191 6.180778 6.006827 4.954205 0.000000 41 H 4.505164 6.274353 4.731615 2.501101 4.303187 42 H 6.195790 7.016080 4.496712 5.224883 4.234238 43 H 6.849199 5.674912 6.556662 8.261225 9.376039 44 H 7.091667 8.242645 3.647986 4.460052 6.724188 45 H 7.970154 6.712375 7.409558 9.223222 11.207137 46 H 5.513634 4.974364 4.242913 5.854040 9.416269 47 H 9.700416 8.515553 8.757521 10.637813 13.290359 48 H 7.821838 7.237590 6.324783 7.910424 11.839953 41 42 43 44 45 41 H 0.000000 42 H 5.989787 0.000000 43 H 10.432953 7.587131 0.000000 44 H 5.409287 4.166864 9.274823 0.000000 45 H 11.589691 9.337786 2.281251 10.236685 0.000000 46 H 8.334648 7.935732 4.777580 7.401064 4.298872 47 H 13.105047 11.246543 4.716189 11.429259 2.459456 48 H 10.351873 10.136360 6.332086 8.995971 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628040 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1766292237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1223703277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2235. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2304 1838. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2235. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001231 -0.000001758 -0.000001467 2 9 0.000000835 -0.000001201 0.000001030 3 9 -0.000000663 0.000000883 0.000002697 4 8 -0.000000588 0.000000764 0.000000516 5 7 0.000000381 -0.000000586 0.000002273 6 7 0.000000171 -0.000000155 -0.000001383 7 7 -0.000000199 0.000000193 0.000002638 8 7 0.000000252 -0.000000397 0.000004018 9 7 -0.000000856 0.000001221 -0.000003377 10 6 0.000000029 0.000000002 0.000000651 11 6 0.000000174 -0.000000167 -0.000000588 12 6 0.000000511 -0.000000715 0.000001188 13 6 -0.000000158 0.000000292 0.000001089 14 6 -0.000000367 0.000000526 -0.000001280 15 6 0.000000444 -0.000000607 -0.000001060 16 6 0.000000201 -0.000000391 0.000001433 17 6 -0.000000865 0.000001113 0.000001441 18 6 0.000000485 -0.000000712 -0.000001880 19 6 0.000000081 -0.000000171 0.000001850 20 6 -0.000001005 0.000001320 0.000002037 21 6 0.000000636 -0.000000903 0.000003186 22 6 0.000001182 -0.000001555 -0.000001895 23 6 -0.000000499 0.000000712 0.000002127 24 6 0.000000279 -0.000000300 -0.000002186 25 6 -0.000000221 0.000000153 0.000003790 26 6 0.000000572 -0.000000771 -0.000002821 27 6 -0.000000403 0.000000586 -0.000001898 28 6 0.000000290 -0.000000435 -0.000002985 29 6 -0.000000746 0.000000976 -0.000002244 30 6 -0.000000374 0.000000487 -0.000002805 31 6 -0.000000409 0.000000957 -0.000003218 32 1 0.000000530 -0.000000736 -0.000000572 33 1 0.000000547 -0.000000797 0.000000886 34 1 0.000000924 -0.000001365 0.000001100 35 1 -0.000000740 0.000001072 -0.000001308 36 1 -0.000000588 0.000000837 -0.000000894 37 1 -0.000000223 0.000000357 -0.000002078 38 1 -0.000000600 0.000000824 0.000001305 39 1 -0.000001149 0.000001606 0.000001350 40 1 0.000000455 -0.000000680 0.000002003 41 1 -0.000001459 0.000001996 0.000002283 42 1 0.000001005 -0.000001511 0.000003119 43 1 0.000001553 -0.000002103 -0.000002220 44 1 -0.000000579 0.000000708 0.000004230 45 1 0.000001070 -0.000001446 -0.000003051 46 1 -0.000000630 0.000000950 -0.000001435 47 1 0.000000609 -0.000000744 -0.000003591 48 1 -0.000001127 0.000001671 -0.000002004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004230 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000029 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= 2.32D-11 DEPred=-1.08D-12 R=-2.15D+01 Trust test=-2.15D+01 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.02578774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190244D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 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R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 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0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.401497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632926 2.627157 2 9 0 -3.562642 -1.018305 1.751371 3 9 0 -6.953618 -0.906251 -1.480884 4 8 0 -0.769910 0.275707 -1.203494 5 7 0 -2.138936 1.986191 0.764076 6 7 0 1.556363 -1.068369 0.257616 7 7 0 -1.855380 2.696715 -0.349258 8 7 0 -3.726545 3.486161 0.631554 9 7 0 8.613720 0.927772 -1.745955 10 6 0 -1.497854 -0.216112 -0.101703 11 6 0 -0.873060 -1.582480 0.305142 12 6 0 -1.381965 0.793744 1.068176 13 6 0 -2.971753 -0.418650 -0.466331 14 6 0 -0.802272 -2.536191 -0.888777 15 6 0 0.489347 -1.405877 0.914312 16 6 0 -3.934342 -0.803530 0.467700 17 6 0 -3.417783 -0.208112 -1.772174 18 6 0 2.655956 -0.964152 1.077936 19 6 0 -5.274488 -0.974048 0.158764 20 6 0 -4.752335 -0.368040 -2.134221 21 6 0 -3.261074 2.458891 1.325342 22 6 0 2.411909 -1.233588 2.402322 23 6 0 -5.660341 -0.748617 -1.156069 24 6 0 3.943100 -0.572114 0.491571 25 6 0 -2.836257 3.584668 -0.383314 26 6 0 5.139612 -0.645031 1.221759 27 6 0 3.982977 -0.109295 -0.832951 28 6 0 6.342529 -0.258816 0.652488 29 6 0 5.180510 0.278079 -1.414073 30 6 0 6.367935 0.206277 -0.671327 31 6 0 7.605670 0.603750 -1.263608 32 1 0 -1.531021 -2.008846 1.069242 33 1 0 -0.331475 1.063782 1.198731 34 1 0 -1.765590 0.383493 2.000912 35 1 0 -0.133808 -2.135204 -1.652083 36 1 0 -1.794021 -2.674818 -1.327283 37 1 0 -0.424457 -3.511210 -0.570290 38 1 0 -0.985480 1.225350 -1.277957 39 1 0 -2.686378 0.083319 -2.517774 40 1 0 -5.988713 -1.269653 0.918531 41 1 0 -5.088776 -0.202651 -3.151977 42 1 0 -3.687184 2.036025 2.224050 43 1 0 3.095208 -1.209232 3.239880 44 1 0 -2.900718 4.328102 -1.165731 45 1 0 5.137241 -1.017425 2.241149 46 1 0 3.057531 -0.055978 -1.396258 47 1 0 7.264155 -0.319556 1.222256 48 1 0 5.204173 0.637872 -2.437766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545660 4.266737 6.301763 0.000000 5 N 4.998357 3.468239 6.048738 2.944711 0.000000 6 N 2.562172 5.332731 8.687258 3.058256 4.821004 7 N 5.869810 4.596602 6.344602 2.787336 1.350837 8 N 7.094580 4.644466 5.845484 4.734565 2.188144 9 N 9.345231 12.817265 15.677242 9.421888 11.092345 10 C 3.815789 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373411 2.395722 3.814246 12 C 3.593750 2.916440 6.358538 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826790 14 C 3.952737 4.110232 6.391116 2.829640 4.997053 15 C 1.749183 4.155658 7.834815 2.983045 4.293782 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233254 3.618393 3.615851 2.751129 3.589286 18 C 2.536736 6.255191 9.944588 4.298690 5.638619 19 C 6.554717 2.338541 2.347876 4.869174 4.354435 20 C 7.394374 4.115342 2.358425 4.140093 4.557673 21 C 5.884005 3.516154 5.730093 4.167398 1.340768 22 C 1.712529 6.013763 10.143941 5.040224 5.810424 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623801 11.078840 5.079814 6.603813 25 C 7.016588 5.125609 6.190773 3.986441 2.087555 26 C 4.702764 8.726342 12.394303 6.453841 7.753069 27 C 4.966844 8.027539 10.984721 4.782831 6.664787 28 C 6.077139 9.994838 13.481765 7.370019 8.774267 29 C 6.285550 9.388469 12.191971 5.954145 7.825361 30 C 6.759511 10.294922 13.392419 7.157992 8.808821 31 C 8.184058 11.681282 14.638995 8.382217 10.048880 32 H 2.797431 2.360922 6.092899 3.311163 4.052531 33 H 3.241599 3.883418 7.410409 2.565926 2.075255 34 H 3.293329 2.292751 6.379811 3.357263 2.058590 35 H 4.400723 4.958616 6.931771 2.533446 5.181145 36 H 4.822401 3.917928 5.456451 3.125655 5.120327 37 H 3.893446 4.631727 7.088367 3.854999 5.911124 38 H 5.145171 4.566463 6.340630 0.976647 2.465611 39 H 6.426975 4.495221 4.501526 2.331779 3.832903 40 H 6.972898 2.577328 2.611570 5.841835 5.044320 41 H 8.347081 5.199730 2.601008 4.762144 5.369176 42 H 5.780786 3.093197 5.749184 4.832935 2.128633 43 H 2.449400 6.824887 11.106589 6.073530 6.613366 44 H 7.958277 6.126312 6.627501 4.578611 3.128740 45 H 4.435312 8.713658 12.651275 6.959324 8.009133 46 H 4.893347 7.393263 10.047549 3.846619 5.986716 47 H 6.780768 10.862217 14.484346 8.413371 9.692499 48 H 7.109453 9.856411 12.292755 6.110995 8.123485 6 7 8 9 10 6 N 0.000000 7 N 5.117044 0.000000 8 N 6.985177 2.255322 0.000000 9 N 7.602970 10.708967 12.824977 0.000000 10 C 3.191190 2.945109 4.383099 10.308054 0.000000 11 C 2.483681 4.438997 5.825808 10.025336 1.556551 12 C 3.571869 2.419616 3.596777 10.385135 1.549792 13 C 4.631422 3.311418 4.125847 11.733434 1.531781 14 C 3.005309 5.365018 6.865239 10.069493 2.546780 15 C 1.297568 4.891381 6.464189 8.861623 2.529189 16 C 5.501101 4.152254 4.297846 12.858908 2.570166 17 C 5.440793 3.592187 4.418246 12.085032 2.544930 18 C 1.375824 5.982557 7.793643 6.859204 4.382380 19 C 6.832218 5.042111 4.744799 14.146632 3.860735 20 C 6.783142 4.579428 4.853517 13.434333 3.840033 21 C 6.065419 2.199277 1.324117 12.360741 3.507284 22 C 2.314956 6.420921 7.943064 7.768020 4.753067 23 C 7.360813 5.196055 4.986834 14.384265 4.326840 24 C 2.448983 6.709292 8.678286 5.391741 5.484770 25 C 6.430914 1.323533 1.353615 11.832914 4.039375 26 C 3.734764 7.909822 9.799175 4.832231 6.781702 27 C 2.828005 6.495696 8.631849 4.832480 5.530429 28 C 4.870183 8.771794 10.742977 3.509818 7.876690 29 C 4.212114 7.515808 9.685660 3.509869 6.824008 30 C 5.063484 8.598192 10.693627 2.592090 7.897691 31 C 6.457880 9.732831 11.845633 1.163535 9.213921 32 H 3.327939 4.925408 5.933548 10.929997 2.141520 33 H 2.999282 2.717541 4.209052 9.418396 2.165571 34 H 4.022730 3.298841 3.917529 11.048317 2.202771 35 H 2.764374 5.292316 7.051419 9.268758 2.819081 36 H 4.039512 5.460188 6.747544 11.021570 2.763149 37 H 3.252161 6.374537 7.830161 10.137820 3.497059 38 H 3.752346 1.945282 4.033725 9.615207 1.929745 39 H 5.199041 3.496119 4.751794 11.357861 2.709178 40 H 7.576642 5.867180 5.274233 15.005306 4.724261 41 H 7.518821 5.168791 5.456932 13.820751 4.711589 42 H 6.403039 3.227062 2.154178 12.973103 3.908249 43 H 3.358837 7.255802 8.682534 7.738173 5.766168 44 H 7.142366 2.102566 2.149672 12.020033 4.873404 45 H 4.093859 8.330774 10.071732 5.636195 7.082058 46 H 2.452293 5.728021 7.917226 5.653431 4.738465 47 H 5.836963 9.733112 11.645940 3.491050 8.862076 48 H 4.845911 7.644474 9.863630 3.491083 7.148682 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905660 3.060897 0.000000 15 C 1.502808 2.892026 3.854868 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827794 4.486793 17 C 3.560863 3.635362 1.395886 3.611266 4.890554 18 C 3.665174 4.403987 5.861181 4.277687 2.217225 19 C 4.445693 4.370795 2.449857 4.851634 5.829162 20 C 4.740689 4.792127 2.440265 4.674934 6.151902 21 C 4.803759 2.523866 3.402064 5.991568 5.401022 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074300 5.062672 2.795197 5.183407 6.522050 24 C 4.924530 5.527600 6.982573 5.318037 3.578027 25 C 5.570236 3.465695 4.006470 6.469737 6.135879 26 C 6.153961 6.680167 8.288253 6.583072 4.722115 27 C 5.200638 5.763018 6.971254 5.365776 4.115762 28 C 7.344213 7.806952 9.382599 7.655725 5.970263 29 C 6.562248 7.035165 8.236688 6.632475 5.501280 30 C 7.522310 7.964417 9.362816 7.679862 6.298498 31 C 8.895473 9.287136 10.656586 8.982940 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187976 2.617987 34 H 2.745413 1.088793 2.861040 4.219342 3.076895 35 H 2.163962 4.187654 3.522286 1.090995 2.739822 36 H 2.169374 4.235438 2.686742 1.093193 3.442199 37 H 2.165093 4.704680 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728876 39 H 3.745913 3.881395 2.131157 3.614598 4.907356 40 H 5.161784 5.049963 3.426966 5.636458 6.479494 41 H 5.623865 5.704642 3.426534 5.379740 7.006991 42 H 4.969414 2.862401 3.711525 6.238395 5.568259 43 H 4.949662 5.364074 7.153254 5.830694 3.498206 44 H 6.419490 4.448443 4.798527 7.183224 6.978369 45 H 6.339648 6.867040 8.569992 6.883379 4.849155 46 H 4.546925 5.148261 6.111347 4.615959 3.708979 47 H 8.285551 8.718864 10.374727 8.627699 6.868256 48 H 7.027537 7.462784 8.476353 6.967885 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620439 6.751669 0.000000 19 C 1.385825 2.786133 7.983541 0.000000 20 C 2.762021 1.392007 8.096671 2.428512 0.000000 21 C 3.439801 4.090485 6.840299 4.147265 4.709987 22 C 6.648504 7.243158 1.373373 8.011343 8.523837 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880876 7.709711 1.467739 9.232348 9.085539 25 C 4.602857 4.080721 7.279521 5.198144 4.728734 26 C 9.106611 9.076539 2.508201 10.473381 10.449399 27 C 8.053421 7.460775 2.478558 9.350506 8.835493 28 C 10.292956 10.057100 3.777476 11.649481 11.440004 29 C 9.369710 8.619470 3.758539 10.646531 9.979854 30 C 10.414124 9.856158 4.267155 11.731506 11.230774 31 C 11.753711 11.065002 5.695683 13.054159 12.426690 32 H 2.755102 3.856963 4.315350 3.989150 4.830247 33 H 4.123337 4.468702 3.612735 5.446803 5.718627 34 H 2.909166 4.161240 4.713608 4.189128 5.156043 35 H 4.550923 3.809541 4.075187 5.572616 4.968513 36 H 3.362239 2.986498 5.339827 4.149048 3.837185 37 H 4.552828 4.616816 4.323551 5.521912 5.572784 38 H 3.982395 2.866211 4.858417 5.029624 4.178670 39 H 3.355141 1.084345 6.524328 3.870426 2.149190 40 H 2.154289 3.869942 8.651535 1.083857 3.414797 41 H 3.846536 2.167049 8.857365 3.404489 1.084607 42 H 3.347973 4.591136 7.109857 3.980638 5.090049 43 H 7.567308 8.279009 2.219687 8.921906 9.548429 44 H 5.483624 4.605688 7.994913 5.958344 5.140059 45 H 9.245782 9.484207 2.740926 10.618018 10.833710 46 H 7.274577 6.488001 2.666023 8.525462 7.850859 47 H 11.234319 11.094271 4.655302 12.600673 12.476551 48 H 9.697001 8.688891 4.628180 10.915246 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853979 0.000000 23 C 4.711899 8.835076 0.000000 24 C 7.860171 2.536349 9.745356 0.000000 25 C 2.089819 7.649745 5.229718 8.000246 0.000000 26 C 8.956372 3.029933 11.059105 1.403614 9.169575 27 C 7.983113 3.768193 9.669888 1.403619 7.768494 28 C 10.003393 4.411562 12.148238 2.425141 10.004767 29 C 9.138965 4.951279 10.892416 2.426002 8.732957 30 C 10.088546 5.212549 12.075853 2.799651 9.808854 31 C 11.323883 6.617402 13.335198 4.228206 10.894706 32 H 4.797848 4.233772 4.857105 5.688929 5.924605 33 H 3.247294 3.775274 6.101368 4.631222 3.889944 34 H 2.645779 4.497508 5.139776 5.981675 4.132600 35 H 6.304805 4.871528 5.719373 4.864122 6.452127 36 H 5.961848 5.803184 4.322961 6.375277 6.415488 37 H 6.876185 4.697761 5.948911 5.370418 7.496880 38 H 3.671120 5.579703 5.075996 5.536516 3.129240 39 H 4.554465 7.206533 3.375028 7.309974 4.103391 40 H 4.637624 8.530732 2.164087 9.965429 5.932724 41 H 5.520025 9.390066 2.146722 9.746114 5.204144 42 H 1.080769 6.922506 4.803414 8.247733 3.149716 43 H 7.584386 1.081201 9.807965 2.945853 8.443417 44 H 3.135163 8.478644 5.778295 8.578847 1.081215 45 H 9.135380 2.738638 11.322594 2.164555 9.573073 46 H 7.325056 4.028995 8.748642 2.148144 7.001221 47 H 10.886269 5.076643 13.148503 3.409853 10.947107 48 H 9.441266 5.892840 11.027364 3.411068 8.806412 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451728 2.451551 1.428555 32 H 6.810331 6.134396 8.076453 7.512758 8.386290 33 H 5.731785 4.911042 6.825685 6.150288 7.008175 34 H 7.024724 6.428035 8.244537 7.740900 8.563088 35 H 6.187774 4.660816 7.125645 5.841451 6.979761 36 H 7.661131 6.340346 8.715504 7.574379 8.680352 37 H 6.510398 5.573822 7.606928 6.818088 7.743804 38 H 6.874857 5.163804 7.721987 6.239814 7.448437 39 H 8.704063 6.881572 9.575426 7.946320 9.241486 40 H 11.149965 10.190620 12.375464 11.514689 12.545627 41 H 11.133068 9.363937 12.047898 10.426391 11.729325 42 H 9.279277 8.531062 10.408230 9.744860 10.622457 43 H 2.927580 4.311142 4.259459 5.312237 5.292632 44 H 9.750850 8.196738 10.477755 9.042710 10.155875 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323040 3.301018 0.000000 34 H 9.926032 2.578045 1.778475 0.000000 35 H 8.219020 3.061664 4.289490 4.727676 0.000000 36 H 9.955263 2.501204 4.743091 4.520061 1.775665 37 H 9.049669 2.483878 4.905979 4.855763 1.774301 38 H 8.613619 4.033235 2.566673 3.473943 3.486925 39 H 10.381234 4.310300 4.507691 4.621307 3.490972 40 H 13.895273 4.521077 6.125992 4.662533 6.452686 41 H 12.859439 5.808498 6.569964 6.159496 5.525953 42 H 11.905617 4.726901 3.641060 2.544244 6.711933 43 H 6.626657 5.172335 4.590756 5.263000 5.934246 44 H 11.147402 6.857702 4.779904 5.184215 7.047458 45 H 4.583086 6.842660 5.943476 7.047649 6.647604 46 H 4.597651 5.563021 4.412844 5.915775 3.817496 47 H 2.673696 8.957246 7.720607 9.090483 8.141760 48 H 2.673387 8.041584 6.636935 8.267053 6.066406 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983401 4.821882 0.000000 39 H 3.133829 4.672218 2.394668 0.000000 40 H 4.961210 6.180786 6.006826 4.954205 0.000000 41 H 4.505166 6.274356 4.731615 2.501102 4.303187 42 H 6.195810 7.016091 4.496716 5.224898 4.234256 43 H 6.849196 5.674905 6.556681 8.261235 9.376030 44 H 7.091668 8.242647 3.647986 4.460061 6.724190 45 H 7.970135 6.712350 7.409579 9.223231 11.207131 46 H 5.513678 4.974444 4.242845 5.854032 9.416252 47 H 9.700411 8.515552 8.757527 10.637821 13.290352 48 H 7.821880 7.237667 6.324720 7.910418 11.839936 41 42 43 44 45 41 H 0.000000 42 H 5.989807 0.000000 43 H 10.432959 7.587124 0.000000 44 H 5.409297 4.166864 9.274838 0.000000 45 H 11.589697 9.337790 2.281261 10.236712 0.000000 46 H 8.334650 7.935634 4.777572 7.400949 4.298872 47 H 13.105056 11.246519 4.716191 11.429255 2.459457 48 H 10.351878 10.136251 6.332077 8.995840 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1770740991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228152450 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2509 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3437 458. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001301 -0.000001669 -0.000001236 2 9 0.000000885 -0.000001210 0.000001057 3 9 -0.000000635 0.000000898 0.000002684 4 8 -0.000000472 0.000000790 0.000000709 5 7 0.000000478 -0.000000443 0.000002329 6 7 0.000000057 -0.000000179 -0.000001382 7 7 -0.000000326 0.000000268 0.000002776 8 7 0.000000264 -0.000000478 0.000004117 9 7 -0.000000788 0.000001232 -0.000003394 10 6 -0.000000131 0.000000155 0.000000440 11 6 0.000000206 -0.000000379 -0.000000618 12 6 0.000000455 -0.000000804 0.000001239 13 6 -0.000000224 0.000000188 0.000001304 14 6 -0.000000396 0.000000679 -0.000001214 15 6 0.000000471 -0.000000632 -0.000001350 16 6 0.000000305 -0.000000317 0.000001193 17 6 -0.000000809 0.000001116 0.000001477 18 6 0.000000698 -0.000000628 -0.000001784 19 6 0.000000042 -0.000000183 0.000001826 20 6 -0.000000926 0.000001366 0.000001984 21 6 0.000000444 -0.000000962 0.000003172 22 6 0.000001094 -0.000001590 -0.000002031 23 6 -0.000000615 0.000000617 0.000002258 24 6 0.000000132 -0.000000289 -0.000002214 25 6 -0.000000025 0.000000184 0.000003482 26 6 0.000000489 -0.000000763 -0.000002801 27 6 -0.000000352 0.000000502 -0.000001776 28 6 0.000000400 -0.000000312 -0.000003209 29 6 -0.000000664 0.000000988 -0.000002266 30 6 -0.000000314 0.000000465 -0.000002723 31 6 -0.000000589 0.000000881 -0.000003150 32 1 0.000000504 -0.000000729 -0.000000576 33 1 0.000000579 -0.000000843 0.000000863 34 1 0.000000986 -0.000001313 0.000001142 35 1 -0.000000744 0.000001056 -0.000001325 36 1 -0.000000587 0.000000839 -0.000000888 37 1 -0.000000208 0.000000343 -0.000002083 38 1 -0.000000610 0.000000780 0.000001275 39 1 -0.000001211 0.000001610 0.000001314 40 1 0.000000453 -0.000000682 0.000001991 41 1 -0.000001455 0.000002003 0.000002288 42 1 0.000001057 -0.000001576 0.000003120 43 1 0.000001493 -0.000002134 -0.000002203 44 1 -0.000000610 0.000000745 0.000004247 45 1 0.000001098 -0.000001412 -0.000003062 46 1 -0.000000654 0.000000929 -0.000001448 47 1 0.000000577 -0.000000733 -0.000003587 48 1 -0.000001122 0.000001627 -0.000001966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004247 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 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= 9.55D-12 DEPred=-1.40D-11 R=-6.81D-01 Trust test=-6.81D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.43934268D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190241D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07533 -0.00000 0.00000 -0.00000 -0.00000 2.07533 A72 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A73 2.07375 -0.00000 0.00000 -0.00000 -0.00000 2.07375 A74 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 0.00000 0.00000 0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85312 -0.00000 0.00000 -0.00000 -0.00000 -2.85312 D6 -0.76855 -0.00000 0.00000 -0.00000 -0.00000 -0.76855 D7 1.34125 0.00000 0.00000 -0.00000 -0.00000 1.34125 D8 3.00617 -0.00000 0.00000 -0.00001 -0.00001 3.00616 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01163 -0.00000 0.00000 -0.00001 -0.00001 -1.01164 D11 1.06833 -0.00000 0.00000 -0.00001 -0.00001 1.06832 D12 3.13616 -0.00000 0.00000 -0.00001 -0.00001 3.13616 D13 1.94720 -0.00000 0.00000 -0.00002 -0.00002 1.94719 D14 -2.25603 -0.00000 0.00000 -0.00002 -0.00002 -2.25604 D15 -0.18819 -0.00000 0.00000 -0.00002 -0.00002 -0.18821 D16 -0.02037 -0.00000 0.00000 -0.00000 -0.00000 -0.02038 D17 3.12989 -0.00000 0.00000 -0.00000 -0.00000 3.12989 D18 -2.99385 0.00000 0.00000 0.00001 0.00001 -2.99384 D19 0.15641 0.00000 0.00000 0.00001 0.00001 0.15642 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12690 -0.00000 0.00000 -0.00000 -0.00000 3.12690 D22 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D23 -3.12778 -0.00000 0.00000 -0.00000 -0.00000 -3.12778 D24 -0.00200 0.00000 0.00000 -0.00000 -0.00000 -0.00200 D25 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D26 0.01768 0.00000 0.00000 0.00000 0.00000 0.01768 D27 -3.13304 0.00000 0.00000 0.00000 0.00000 -3.13304 D28 -0.00968 -0.00000 0.00000 -0.00000 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-2.96718 D47 1.20573 -0.00000 0.00000 0.00000 0.00000 1.20573 D48 -3.05714 -0.00000 0.00000 -0.00000 -0.00000 -3.05714 D49 0.07309 -0.00000 0.00000 -0.00000 -0.00000 0.07309 D50 1.15562 -0.00000 0.00000 -0.00000 -0.00000 1.15562 D51 -1.99734 -0.00000 0.00000 0.00000 0.00000 -1.99734 D52 -0.95590 -0.00000 0.00000 -0.00000 -0.00000 -0.95590 D53 2.17433 0.00000 0.00000 -0.00000 -0.00000 2.17433 D54 1.11578 -0.00000 0.00000 -0.00001 -0.00001 1.11577 D55 -0.98278 -0.00000 0.00000 -0.00001 -0.00001 -0.98279 D56 -3.07506 -0.00000 0.00000 -0.00001 -0.00001 -3.07506 D57 -1.05358 0.00000 0.00000 -0.00000 -0.00000 -1.05358 D58 3.13104 0.00000 0.00000 -0.00000 -0.00000 3.13104 D59 1.03877 0.00000 0.00000 -0.00000 -0.00000 1.03877 D60 -3.12177 -0.00000 0.00000 -0.00001 -0.00001 -3.12178 D61 1.06285 -0.00000 0.00000 -0.00001 -0.00001 1.06285 D62 -1.02942 -0.00000 0.00000 -0.00001 -0.00001 -1.02943 D63 1.87915 -0.00000 0.00000 -0.00003 -0.00003 1.87913 D64 -1.25134 -0.00000 0.00000 -0.00002 -0.00002 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-3.14085 D83 3.13572 -0.00000 0.00000 -0.00000 -0.00000 3.13572 D84 -0.00595 -0.00000 0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 -0.00000 0.00000 -0.00000 -0.00000 -3.12643 D87 3.13051 0.00000 0.00000 0.00000 0.00000 3.13052 D88 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D89 -2.96778 -0.00000 0.00000 -0.00003 -0.00003 -2.96781 D90 0.17585 -0.00000 0.00000 -0.00003 -0.00003 0.17582 D91 0.18837 -0.00000 0.00000 -0.00003 -0.00003 0.18834 D92 -2.95119 -0.00000 0.00000 -0.00003 -0.00003 -2.95122 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00000 -0.00000 0.02243 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.418768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632879 2.627164 2 9 0 -3.562650 -1.018328 1.751358 3 9 0 -6.953603 -0.906270 -1.480922 4 8 0 -0.769906 0.275742 -1.203468 5 7 0 -2.138966 1.986192 0.764108 6 7 0 1.556371 -1.068360 0.257616 7 7 0 -1.855404 2.696734 -0.349212 8 7 0 -3.726599 3.486135 0.631578 9 7 0 8.613743 0.927690 -1.745989 10 6 0 -1.497856 -0.216095 -0.101689 11 6 0 -0.873054 -1.582463 0.305144 12 6 0 -1.381985 0.793749 1.068202 13 6 0 -2.971750 -0.418642 -0.466331 14 6 0 -0.802260 -2.536163 -0.888785 15 6 0 0.489353 -1.405856 0.914314 16 6 0 -3.934342 -0.803543 0.467687 17 6 0 -3.417772 -0.208091 -1.772176 18 6 0 2.655963 -0.964134 1.077936 19 6 0 -5.274485 -0.974070 0.158739 20 6 0 -4.752319 -0.368028 -2.134235 21 6 0 -3.261123 2.458865 1.325360 22 6 0 2.411911 -1.233550 2.402326 23 6 0 -5.660330 -0.748627 -1.156095 24 6 0 3.943110 -0.572113 0.491566 25 6 0 -2.836296 3.584670 -0.383274 26 6 0 5.139616 -0.644990 1.221768 27 6 0 3.982996 -0.109353 -0.832975 28 6 0 6.342536 -0.258796 0.652489 29 6 0 5.180532 0.278000 -1.414105 30 6 0 6.367951 0.206237 -0.671347 31 6 0 7.605690 0.603687 -1.263636 32 1 0 -1.531012 -2.008840 1.069240 33 1 0 -0.331498 1.063796 1.198766 34 1 0 -1.765611 0.383486 2.000932 35 1 0 -0.133803 -2.135163 -1.652089 36 1 0 -1.794010 -2.674795 -1.327288 37 1 0 -0.424434 -3.511180 -0.570308 38 1 0 -0.985484 1.225385 -1.277924 39 1 0 -2.686365 0.083356 -2.517767 40 1 0 -5.988713 -1.269692 0.918497 41 1 0 -5.088754 -0.202630 -3.151991 42 1 0 -3.687239 2.035979 2.224056 43 1 0 3.095208 -1.209186 3.239886 44 1 0 -2.900757 4.328113 -1.165683 45 1 0 5.137239 -1.017336 2.241175 46 1 0 3.057555 -0.056065 -1.396293 47 1 0 7.264158 -0.319506 1.222268 48 1 0 5.204202 0.637747 -2.437815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454875 0.000000 3 F 8.771111 4.686017 0.000000 4 O 4.545638 4.266736 6.301765 0.000000 5 N 4.998332 3.468239 6.048737 2.944710 0.000000 6 N 2.562172 5.332743 8.687258 3.058258 4.821031 7 N 5.869781 4.596604 6.344607 2.787339 1.350837 8 N 7.094558 4.644457 5.845462 4.734559 2.188144 9 N 9.345233 12.817292 15.677243 9.421902 11.092419 10 C 3.815776 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373409 2.395721 3.814247 12 C 3.593726 2.916440 6.358539 2.409036 1.444788 13 C 4.998377 2.372116 4.137913 2.423563 2.826789 14 C 3.952749 4.110222 6.391103 2.829643 4.997052 15 C 1.749184 4.155665 7.834816 2.983036 4.293787 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233247 3.618393 3.615851 2.751131 3.589284 18 C 2.536737 6.255205 9.944590 4.298683 5.638639 19 C 6.554721 2.338541 2.347876 4.869175 4.354435 20 C 7.394371 4.115342 2.358425 4.140095 4.557671 21 C 5.883985 3.516143 5.730075 4.167392 1.340768 22 C 1.712529 6.013773 10.143943 5.040206 5.810419 23 C 7.505945 3.595314 1.342728 4.996781 4.854525 24 C 3.975737 7.623819 11.078841 5.079815 6.603851 25 C 7.016561 5.125606 6.190766 3.986438 2.087555 26 C 4.702765 8.726356 12.394303 6.453834 7.753085 27 C 4.966845 8.027565 10.984722 4.782849 6.664864 28 C 6.077140 9.994855 13.481765 7.370017 8.774298 29 C 6.285552 9.388496 12.191972 5.954165 7.825444 30 C 6.759513 10.294945 13.392419 7.158002 8.808882 31 C 8.184061 11.681307 14.638995 8.382230 10.048949 32 H 2.797434 2.360921 6.092904 3.311163 4.052529 33 H 3.241568 3.883419 7.410409 2.565922 2.075255 34 H 3.293311 2.292753 6.379815 3.357263 2.058590 35 H 4.400736 4.958606 6.931750 2.533447 5.181144 36 H 4.822410 3.917912 5.456435 3.125666 5.120325 37 H 3.893467 4.631722 7.088358 3.855000 5.911124 38 H 5.145145 4.566463 6.340631 0.976646 2.465612 39 H 6.426966 4.495221 4.501525 2.331782 3.832901 40 H 6.972905 2.577328 2.611571 5.841836 5.044320 41 H 8.347077 5.199730 2.601008 4.762146 5.369173 42 H 5.780771 3.093179 5.749158 4.832927 2.128633 43 H 2.449399 6.824897 11.106592 6.073509 6.613357 44 H 7.958249 6.126310 6.627496 4.578610 3.128740 45 H 4.435313 8.713667 12.651277 6.959309 8.009123 46 H 4.893348 7.393292 10.047552 3.846653 5.986817 47 H 6.780769 10.862231 14.484345 8.413364 9.692517 48 H 7.109455 9.856442 12.292756 6.111025 8.123591 6 7 8 9 10 6 N 0.000000 7 N 5.117068 0.000000 8 N 6.985202 2.255322 0.000000 9 N 7.602970 10.709040 12.825074 0.000000 10 C 3.191201 2.945111 4.383091 10.308075 0.000000 11 C 2.483680 4.439000 5.825802 10.025335 1.556552 12 C 3.571896 2.419616 3.596776 10.385191 1.549792 13 C 4.631427 3.311421 4.125831 11.733447 1.531780 14 C 3.005299 5.365021 6.865226 10.069468 2.546779 15 C 1.297568 4.891382 6.464191 8.861623 2.529188 16 C 5.501108 4.152258 4.297831 12.858926 2.570165 17 C 5.440792 3.592190 4.418225 12.085034 2.544930 18 C 1.375824 5.982569 7.793666 6.859205 4.382385 19 C 6.832222 5.042115 4.744782 14.146645 3.860734 20 C 6.783140 4.579431 4.853494 13.434331 3.840033 21 C 6.065446 2.199277 1.324117 12.360830 3.507277 22 C 2.314955 6.420909 7.943065 7.768023 4.753061 23 C 7.360814 5.196059 4.986812 14.384268 4.326840 24 C 2.448983 6.709324 8.678330 5.391741 5.484780 25 C 6.430937 1.323533 1.353615 11.833002 4.039372 26 C 3.734766 7.909830 9.799199 4.832231 6.781706 27 C 2.828002 6.495773 8.631936 4.832480 5.530454 28 C 4.870184 8.771818 10.743018 3.509818 7.876698 29 C 4.212111 7.515894 9.685759 3.509869 6.824034 30 C 5.063484 8.598250 10.693703 2.592090 7.897709 31 C 6.457879 9.732898 11.845721 1.163535 9.213942 32 H 3.327938 4.925409 5.933540 10.929995 2.141520 33 H 2.999317 2.717538 4.209055 9.418463 2.165571 34 H 4.022757 3.298842 3.917530 11.048374 2.202772 35 H 2.764368 5.292317 7.051405 9.268735 2.819078 36 H 4.039505 5.460194 6.747527 11.021548 2.763151 37 H 3.252140 6.374539 7.830150 10.137773 3.497059 38 H 3.752356 1.945285 4.033721 9.615241 1.929745 39 H 5.199039 3.496122 4.751775 11.357860 2.709179 40 H 7.576648 5.867185 5.274217 15.005322 4.724260 41 H 7.518816 5.168794 5.456908 13.820742 4.711589 42 H 6.403066 3.227062 2.154179 12.973193 3.908238 43 H 3.358837 7.255784 8.682532 7.738179 5.766160 44 H 7.142387 2.102567 2.149672 12.020123 4.873402 45 H 4.093864 8.330755 10.071727 5.636194 7.082054 46 H 2.452286 5.728127 7.917335 5.653432 4.738500 47 H 5.836965 9.733122 11.645968 3.491050 8.862080 48 H 4.845907 7.644587 9.863756 3.491083 7.148714 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060890 0.000000 15 C 1.502808 2.892032 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827783 4.486796 17 C 3.560863 3.635362 1.395886 3.611260 4.890552 18 C 3.665174 4.404007 5.861184 4.277683 2.217226 19 C 4.445691 4.370796 2.449857 4.851622 5.829165 20 C 4.740688 4.792127 2.440265 4.674925 6.151899 21 C 4.803753 2.523866 3.402049 5.991556 5.401027 22 C 3.912916 4.503718 6.154436 4.781120 2.437232 23 C 5.074299 5.062672 2.795197 5.183395 6.522051 24 C 4.924530 5.527633 6.982579 5.318026 3.578027 25 C 5.570234 3.465695 4.006463 6.469732 6.135880 26 C 6.153963 6.680182 8.288255 6.583074 4.722117 27 C 5.200634 5.763080 6.971269 5.365743 4.115760 28 C 7.344215 7.806978 9.382603 7.655720 5.970264 29 C 6.562244 7.035231 8.236704 6.632441 5.501278 30 C 7.522309 7.964466 9.362827 7.679841 6.298498 31 C 8.895472 9.287190 10.656598 8.982917 7.708695 32 H 1.094783 2.806548 2.638643 2.154765 2.114112 33 H 2.845089 1.092472 3.455590 4.187981 2.617993 34 H 2.745416 1.088793 2.861043 4.219342 3.076905 35 H 2.163962 4.187656 3.522274 1.090995 2.739824 36 H 2.169373 4.235437 2.686735 1.093193 3.442199 37 H 2.165092 4.704682 4.007920 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786058 3.728870 39 H 3.745914 3.881396 2.131158 3.614597 4.907353 40 H 5.161782 5.049964 3.426966 5.636444 6.479498 41 H 5.623865 5.704641 3.426534 5.379732 7.006987 42 H 4.969405 2.862400 3.711505 6.238378 5.568265 43 H 4.949662 5.364068 7.153250 5.830699 3.498206 44 H 6.419488 4.448443 4.798522 7.183220 6.978369 45 H 6.339653 6.867035 8.569990 6.883395 4.849160 46 H 4.546918 5.148343 6.111367 4.615910 3.708975 47 H 8.285553 8.718880 10.374729 8.627700 6.868258 48 H 7.027531 7.462865 8.476373 6.967839 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620447 6.751667 0.000000 19 C 1.385825 2.786133 7.983547 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439786 4.090468 6.840325 4.147249 4.709967 22 C 6.648509 7.243152 1.373373 8.011348 8.523832 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880887 7.709710 1.467739 9.232356 9.085536 25 C 4.602852 4.080711 7.279537 5.198139 4.728724 26 C 9.106618 9.076535 2.508201 10.473387 10.449395 27 C 8.053439 7.460779 2.478558 9.350518 8.835493 28 C 10.292965 10.057097 3.777477 11.649489 11.440000 29 C 9.369728 8.619474 3.758539 10.646544 9.979853 30 C 10.414139 9.856159 4.267155 11.731516 11.230772 31 C 11.753728 11.065004 5.695684 13.054170 12.426688 32 H 2.755105 3.856969 4.315350 3.989154 4.830252 33 H 4.123338 4.468700 3.612758 5.446804 5.718626 34 H 2.909170 4.161243 4.713631 4.189132 5.156045 35 H 4.550908 3.809525 4.075186 5.572598 4.968493 36 H 3.362223 2.986496 5.339824 4.149030 3.837178 37 H 4.552822 4.616813 4.323540 5.521905 5.572779 38 H 3.982395 2.866211 4.858416 5.029625 4.178671 39 H 3.355141 1.084345 6.524322 3.870426 2.149189 40 H 2.154289 3.869942 8.651544 1.083857 3.414797 41 H 3.846535 2.167049 8.857360 3.404489 1.084607 42 H 3.347951 4.591115 7.109886 3.980613 5.090024 43 H 7.567312 8.279002 2.219688 8.921912 9.548425 44 H 5.483620 4.605681 7.994926 5.958341 5.140051 45 H 9.245786 9.484202 2.740928 10.618023 10.833706 46 H 7.274598 6.488009 2.666022 8.525476 7.850861 47 H 11.234326 11.094266 4.655302 12.600679 12.476546 48 H 9.697023 8.688898 4.628180 10.915261 10.011796 21 22 23 24 25 21 C 0.000000 22 C 6.853984 0.000000 23 C 4.711880 8.835077 0.000000 24 C 7.860216 2.536350 9.745358 0.000000 25 C 2.089820 7.649737 5.229711 8.000283 0.000000 26 C 8.956398 3.029933 11.059105 1.403614 9.169589 27 C 7.983196 3.768196 9.669893 1.403619 7.768577 28 C 10.003434 4.411563 12.148239 2.425142 10.004798 29 C 9.139057 4.951282 10.892420 2.426003 8.733052 30 C 10.088619 5.212552 12.075856 2.799652 9.808922 31 C 11.323966 6.617405 13.335202 4.228207 10.894786 32 H 4.797839 4.233773 4.857110 5.688928 5.924602 33 H 3.247298 3.775268 6.101368 4.631263 3.889945 34 H 2.645780 4.497512 5.139779 5.981709 4.132600 35 H 6.304794 4.871535 5.719353 4.864113 6.452120 36 H 5.961831 5.803187 4.322946 6.375268 6.415483 37 H 6.876176 4.697766 5.948904 5.370394 7.496876 38 H 3.671116 5.579685 5.075998 5.536526 3.129238 39 H 4.554450 7.206523 3.375028 7.309969 4.103381 40 H 4.637609 8.530741 2.164087 9.965440 5.932720 41 H 5.520006 9.390060 2.146722 9.746107 5.204133 42 H 1.080769 6.922517 4.803388 8.247781 3.149717 43 H 7.584388 1.081201 9.807967 2.945855 8.443405 44 H 3.135163 8.478633 5.778289 8.578881 1.081215 45 H 9.135380 2.738636 11.322594 2.164555 9.573058 46 H 7.325159 4.028998 8.748649 2.148144 7.001331 47 H 10.886299 5.076643 13.148503 3.409853 10.947124 48 H 9.441381 5.892843 11.027370 3.411068 8.806537 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810333 6.134392 8.076453 7.512754 8.386288 33 H 5.731803 4.911121 6.825716 6.150369 7.008234 34 H 7.024743 6.428095 8.244566 7.740963 8.563137 35 H 6.187780 4.660782 7.125644 5.841416 6.979743 36 H 7.661133 6.340318 8.715501 7.574349 8.680334 37 H 6.510395 5.573766 7.606913 6.818030 7.743765 38 H 6.874853 5.163845 7.721992 6.239858 7.448463 39 H 8.704055 6.881572 9.575419 7.946321 9.241482 40 H 11.149974 10.190634 12.375475 11.514704 12.545641 41 H 11.133060 9.363931 12.047889 10.426384 11.729317 42 H 9.279308 8.531143 10.408276 9.744951 10.622531 43 H 2.927579 4.311148 4.259460 5.312244 5.292637 44 H 9.750860 8.196820 10.477784 9.042807 10.155943 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323105 3.301015 0.000000 34 H 9.926085 2.578043 1.778475 0.000000 35 H 8.218999 3.061664 4.289498 4.727679 0.000000 36 H 9.955242 2.501202 4.743095 4.520059 1.775665 37 H 9.049626 2.483880 4.905982 4.855765 1.774301 38 H 8.613650 4.033235 2.566671 3.473943 3.486924 39 H 10.381232 4.310306 4.507690 4.621309 3.490959 40 H 13.895288 4.521079 6.125993 4.662537 6.452668 41 H 12.859430 5.808504 6.569962 6.159499 5.525933 42 H 11.905700 4.726888 3.641066 2.544244 6.711918 43 H 6.626663 5.172336 4.590744 5.263000 5.934254 44 H 11.147483 6.857700 4.779904 5.184216 7.047451 45 H 4.583085 6.842666 5.943468 7.047649 6.647626 46 H 4.597652 5.563014 4.412946 5.915849 3.817439 47 H 2.673696 8.957247 7.720626 9.090503 8.141766 48 H 2.673388 8.041577 6.637033 8.267128 6.066357 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983410 4.821882 0.000000 39 H 3.133837 4.672218 2.394668 0.000000 40 H 4.961189 6.180777 6.006827 4.954205 0.000000 41 H 4.505162 6.274351 4.731616 2.501101 4.303187 42 H 6.195785 7.016078 4.496711 5.224880 4.234232 43 H 6.849200 5.674913 6.556659 8.261223 9.376040 44 H 7.091666 8.242644 3.647985 4.460052 6.724187 45 H 7.970151 6.712369 7.409560 9.223222 11.207139 46 H 5.513636 4.974366 4.242910 5.854037 9.416268 47 H 9.700414 8.515548 8.757524 10.637813 13.290361 48 H 7.821839 7.237591 6.324782 7.910422 11.839953 41 42 43 44 45 41 H 0.000000 42 H 5.989782 0.000000 43 H 10.432952 7.587134 0.000000 44 H 5.409287 4.166865 9.274822 0.000000 45 H 11.589691 9.337796 2.281253 10.236693 0.000000 46 H 8.334645 7.935731 4.777578 7.401060 4.298872 47 H 13.105047 11.246554 4.716190 11.429268 2.459456 48 H 10.351871 10.136361 6.332085 8.995970 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628040 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1766761735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1224172595 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2523 994. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3424 3124. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001182 -0.000001791 -0.000001603 2 9 0.000000827 -0.000001192 0.000000989 3 9 -0.000000608 0.000000884 0.000002725 4 8 -0.000000640 0.000000753 0.000000478 5 7 0.000000576 -0.000000601 0.000002008 6 7 0.000000073 -0.000000178 -0.000001351 7 7 -0.000000271 0.000000204 0.000002615 8 7 0.000000238 -0.000000282 0.000003864 9 7 -0.000000741 0.000001263 -0.000003434 10 6 0.000000181 -0.000000030 0.000000680 11 6 0.000000261 -0.000000091 -0.000000482 12 6 0.000000504 -0.000000704 0.000001184 13 6 -0.000000046 0.000000350 0.000001038 14 6 -0.000000351 0.000000467 -0.000001296 15 6 0.000000411 -0.000000592 -0.000001004 16 6 0.000000106 -0.000000473 0.000001698 17 6 -0.000001001 0.000001123 0.000001268 18 6 0.000000474 -0.000000734 -0.000001878 19 6 0.000000042 -0.000000158 0.000001787 20 6 -0.000001069 0.000001285 0.000002119 21 6 0.000000563 -0.000000859 0.000003317 22 6 0.000001227 -0.000001544 -0.000001860 23 6 -0.000000447 0.000000765 0.000002015 24 6 0.000000278 -0.000000309 -0.000002198 25 6 -0.000000188 0.000000014 0.000003982 26 6 0.000000725 -0.000000760 -0.000002819 27 6 -0.000000344 0.000000660 -0.000002031 28 6 0.000000295 -0.000000377 -0.000003187 29 6 -0.000000541 0.000000966 -0.000002103 30 6 -0.000000192 0.000000547 -0.000002915 31 6 -0.000000950 0.000000796 -0.000002958 32 1 0.000000519 -0.000000734 -0.000000588 33 1 0.000000523 -0.000000780 0.000000888 34 1 0.000000886 -0.000001392 0.000001115 35 1 -0.000000735 0.000001080 -0.000001315 36 1 -0.000000609 0.000000833 -0.000000907 37 1 -0.000000232 0.000000369 -0.000002080 38 1 -0.000000606 0.000000841 0.000001315 39 1 -0.000001106 0.000001608 0.000001368 40 1 0.000000464 -0.000000678 0.000002013 41 1 -0.000001441 0.000001992 0.000002307 42 1 0.000000967 -0.000001523 0.000003188 43 1 0.000001589 -0.000002093 -0.000002194 44 1 -0.000000573 0.000000683 0.000004242 45 1 0.000001044 -0.000001467 -0.000003015 46 1 -0.000000643 0.000000953 -0.000001429 47 1 0.000000549 -0.000000759 -0.000003589 48 1 -0.000001165 0.000001663 -0.000001971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004242 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000064 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= 0.00D+00 DEPred=-1.42D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-7.39071651D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000437 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-4.528603D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632961 2.627154 2 9 0 -3.562636 -1.018285 1.751382 3 9 0 -6.953629 -0.906236 -1.480857 4 8 0 -0.769911 0.275678 -1.203512 5 7 0 -2.138912 1.986190 0.764051 6 7 0 1.556357 -1.068377 0.257617 7 7 0 -1.855359 2.696700 -0.349293 8 7 0 -3.726504 3.486179 0.631530 9 7 0 8.613699 0.927838 -1.745931 10 6 0 -1.497852 -0.216125 -0.101712 11 6 0 -0.873066 -1.582494 0.305144 12 6 0 -1.381950 0.793740 1.068158 13 6 0 -2.971754 -0.418656 -0.466329 14 6 0 -0.802283 -2.536214 -0.888769 15 6 0 0.489343 -1.405894 0.914312 16 6 0 -3.934341 -0.803520 0.467711 17 6 0 -3.417790 -0.208128 -1.772173 18 6 0 2.655951 -0.964167 1.077936 19 6 0 -5.274491 -0.974030 0.158783 20 6 0 -4.752345 -0.368050 -2.134211 21 6 0 -3.261039 2.458911 1.325324 22 6 0 2.411907 -1.233618 2.402320 23 6 0 -5.660349 -0.748609 -1.156050 24 6 0 3.943092 -0.572115 0.491574 25 6 0 -2.836225 3.584664 -0.383347 26 6 0 5.139610 -0.645067 1.221750 27 6 0 3.982960 -0.109246 -0.832930 28 6 0 6.342524 -0.258835 0.652484 29 6 0 5.180490 0.278145 -1.414047 30 6 0 6.367920 0.206309 -0.671313 31 6 0 7.605652 0.603801 -1.263589 32 1 0 -1.531029 -2.008850 1.069246 33 1 0 -0.331456 1.063770 1.198706 34 1 0 -1.765573 0.383500 2.000899 35 1 0 -0.133813 -2.135238 -1.652076 36 1 0 -1.794032 -2.674835 -1.327276 37 1 0 -0.424476 -3.511233 -0.570274 38 1 0 -0.985475 1.225323 -1.277982 39 1 0 -2.686386 0.083290 -2.517779 40 1 0 -5.988714 -1.269622 0.918557 41 1 0 -5.088790 -0.202668 -3.151967 42 1 0 -3.687144 2.036059 2.224040 43 1 0 3.095208 -1.209267 3.239877 44 1 0 -2.900685 4.328092 -1.165771 45 1 0 5.137244 -1.017503 2.241125 46 1 0 3.057510 -0.055902 -1.396227 47 1 0 7.264155 -0.319603 1.222242 48 1 0 5.204146 0.637979 -2.437726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454871 0.000000 3 F 8.771106 4.686017 0.000000 4 O 4.545675 4.266738 6.301762 0.000000 5 N 4.998376 3.468240 6.048739 2.944710 0.000000 6 N 2.562171 5.332723 8.687257 3.058252 4.820982 7 N 5.869831 4.596601 6.344600 2.787334 1.350837 8 N 7.094598 4.644472 5.845496 4.734568 2.188144 9 N 9.345229 12.817244 15.677238 9.421872 11.092284 10 C 3.815799 2.888035 5.669550 1.409160 2.451672 11 C 2.840279 3.105435 6.373411 2.395723 3.814246 12 C 3.593768 2.916440 6.358538 2.409038 1.444788 13 C 4.998388 2.372117 4.137913 2.423562 2.826791 14 C 3.952727 4.110238 6.391123 2.829638 4.997053 15 C 1.749183 4.155654 7.834815 2.983050 4.293779 16 C 5.235003 1.353550 3.594936 3.737817 3.330746 17 C 6.233259 3.618394 3.615851 2.751128 3.589288 18 C 2.536736 6.255181 9.944587 4.298692 5.638603 19 C 6.554716 2.338541 2.347876 4.869174 4.354435 20 C 7.394376 4.115343 2.358425 4.140092 4.557675 21 C 5.884021 3.516159 5.730104 4.167401 1.340768 22 C 1.712529 6.013756 10.143940 5.040235 5.810426 23 C 7.505944 3.595314 1.342728 4.996779 4.854527 24 C 3.975736 7.623788 11.078838 5.079810 6.603783 25 C 7.016608 5.125611 6.190778 3.986441 2.087555 26 C 4.702764 8.726333 12.394302 6.453845 7.753057 27 C 4.966842 8.027518 10.984716 4.782812 6.664722 28 C 6.077138 9.994826 13.481764 7.370018 8.774243 29 C 6.285549 9.388446 12.191967 5.954125 7.825291 30 C 6.759509 10.294903 13.392415 7.157981 8.808771 31 C 8.184056 11.681261 14.638991 8.382203 10.048823 32 H 2.797428 2.360922 6.092895 3.311163 4.052532 33 H 3.241622 3.883417 7.410409 2.565927 2.075255 34 H 3.293344 2.292748 6.379809 3.357263 2.058590 35 H 4.400714 4.958623 6.931785 2.533446 5.181145 36 H 4.822395 3.917940 5.456461 3.125648 5.120327 37 H 3.893430 4.631731 7.088371 3.854999 5.911124 38 H 5.145189 4.566463 6.340628 0.976647 2.465610 39 H 6.426981 4.495221 4.501526 2.331777 3.832905 40 H 6.972895 2.577328 2.611570 5.841835 5.044320 41 H 8.347084 5.199731 2.601008 4.762142 5.369178 42 H 5.780800 3.093206 5.749199 4.832939 2.128633 43 H 2.449401 6.824880 11.106588 6.073543 6.613372 44 H 7.958298 6.126312 6.627505 4.578610 3.128740 45 H 4.435312 8.713654 12.651274 6.959334 8.009143 46 H 4.893345 7.393237 10.047544 3.846588 5.986631 47 H 6.780768 10.862207 14.484345 8.413374 9.692486 48 H 7.109451 9.856384 12.292750 6.110966 8.123396 6 7 8 9 10 6 N 0.000000 7 N 5.117025 0.000000 8 N 6.985156 2.255322 0.000000 9 N 7.602970 10.708905 12.824899 0.000000 10 C 3.191182 2.945108 4.383103 10.308034 0.000000 11 C 2.483680 4.438996 5.825812 10.025337 1.556551 12 C 3.571848 2.419616 3.596777 10.385089 1.549792 13 C 4.631417 3.311417 4.125855 11.733421 1.531781 14 C 3.005317 5.365016 6.865246 10.069513 2.546780 15 C 1.297569 4.891380 6.464186 8.861623 2.529189 16 C 5.501096 4.152253 4.297854 12.858893 2.570166 17 C 5.440791 3.592187 4.418257 12.085025 2.544930 18 C 1.375823 5.982545 7.793625 6.859203 4.382375 19 C 6.832214 5.042109 4.744809 14.146620 3.860735 20 C 6.783142 4.579427 4.853530 13.434330 3.840034 21 C 6.065398 2.199277 1.324118 12.360671 3.507289 22 C 2.314956 6.420929 7.943065 7.768018 4.753071 23 C 7.360812 5.196053 4.986846 14.384258 4.326841 24 C 2.448983 6.709265 8.678251 5.391739 5.484760 25 C 6.430894 1.323533 1.353614 11.832841 4.039377 26 C 3.734762 7.909815 9.799160 4.832230 6.781699 27 C 2.828008 6.495630 8.631777 4.832479 5.530408 28 C 4.870182 8.771774 10.742946 3.509818 7.876682 29 C 4.212116 7.515735 9.685577 3.509868 6.823985 30 C 5.063485 8.598142 10.693566 2.592090 7.897675 31 C 6.457880 9.732773 11.845562 1.163535 9.213903 32 H 3.327940 4.925408 5.933553 10.929999 2.141519 33 H 2.999256 2.717543 4.209050 9.418342 2.165571 34 H 4.022710 3.298841 3.917529 11.048273 2.202770 35 H 2.764380 5.292314 7.051426 9.268776 2.819082 36 H 4.039518 5.460184 6.747553 11.021588 2.763148 37 H 3.252176 6.374535 7.830166 10.137856 3.497059 38 H 3.752337 1.945279 4.033726 9.615176 1.929745 39 H 5.199040 3.496119 4.751805 11.357857 2.709177 40 H 7.576638 5.867178 5.274241 15.005292 4.724261 41 H 7.518822 5.168790 5.456947 13.820752 4.711589 42 H 6.403018 3.227062 2.154179 12.973033 3.908255 43 H 3.358837 7.255814 8.682537 7.738168 5.766173 44 H 7.142347 2.102566 2.149671 12.019956 4.873405 45 H 4.093855 8.330790 10.071742 5.636195 7.082061 46 H 2.452298 5.727929 7.917132 5.653430 4.738435 47 H 5.836962 9.733105 11.645922 3.491050 8.862072 48 H 4.845915 7.644377 9.863523 3.491082 7.148653 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905659 3.060901 0.000000 15 C 1.502808 2.892022 3.854867 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827801 4.486790 17 C 3.560863 3.635363 1.395886 3.611269 4.890556 18 C 3.665173 4.403973 5.861178 4.277691 2.217225 19 C 4.445694 4.370795 2.449857 4.851642 5.829160 20 C 4.740689 4.792127 2.440265 4.674939 6.151902 21 C 4.803762 2.523867 3.402073 5.991574 5.401019 22 C 3.912916 4.503723 6.154440 4.781113 2.437232 23 C 5.074301 5.062671 2.795197 5.183414 6.522050 24 C 4.924530 5.527574 6.982566 5.318046 3.578027 25 C 5.570237 3.465695 4.006474 6.469740 6.135878 26 C 6.153959 6.680157 8.288251 6.583070 4.722114 27 C 5.200640 5.762966 6.971240 5.365803 4.115764 28 C 7.344212 7.806932 9.382594 7.655728 5.970262 29 C 6.562250 7.035111 8.236673 6.632503 5.501282 30 C 7.522311 7.964378 9.362805 7.679878 6.298498 31 C 8.895474 9.287093 10.656573 8.982958 7.708695 32 H 1.094783 2.806552 2.638636 2.154765 2.114111 33 H 2.845085 1.092472 3.455591 4.187973 2.617982 34 H 2.745412 1.088793 2.861039 4.219342 3.076889 35 H 2.163962 4.187652 3.522294 1.090995 2.739821 36 H 2.169374 4.235438 2.686746 1.093193 3.442199 37 H 2.165093 4.704680 4.007925 1.093087 2.733408 38 H 3.225331 2.418228 2.703101 3.786055 3.728879 39 H 3.745912 3.881396 2.131157 3.614598 4.907358 40 H 5.161785 5.049963 3.426966 5.636467 6.479492 41 H 5.623865 5.704642 3.426534 5.379744 7.006992 42 H 4.969419 2.862402 3.711536 6.238405 5.568256 43 H 4.949662 5.364079 7.153256 5.830690 3.498207 44 H 6.419490 4.448442 4.798530 7.183225 6.978368 45 H 6.339642 6.867048 8.569993 6.883364 4.849151 46 H 4.546930 5.148193 6.111328 4.616000 3.708983 47 H 8.285549 8.718853 10.374725 8.627696 6.868255 48 H 7.027541 7.462717 8.476334 6.967923 6.135385 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620433 6.751670 0.000000 19 C 1.385825 2.786133 7.983536 0.000000 20 C 2.762022 1.392007 8.096672 2.428512 0.000000 21 C 3.439810 4.090495 6.840280 4.147275 4.709998 22 C 6.648501 7.243162 1.373373 8.011339 8.523839 23 C 2.370384 2.387634 8.613826 1.388700 1.387839 24 C 7.880868 7.709710 1.467739 9.232341 9.085539 25 C 4.602860 4.080726 7.279507 5.198147 4.728740 26 C 9.106606 9.076540 2.508200 10.473376 10.449401 27 C 8.053406 7.460768 2.478559 9.350494 8.835489 28 C 10.292948 10.057100 3.777476 11.649475 11.440004 29 C 9.369694 8.619462 3.758539 10.646518 9.979850 30 C 10.414112 9.856154 4.267154 11.731496 11.230772 31 C 11.753697 11.064997 5.695682 13.054147 12.426687 32 H 2.755100 3.856959 4.315350 3.989148 4.830242 33 H 4.123337 4.468703 3.612716 5.446803 5.718628 34 H 2.909164 4.161239 4.713592 4.189126 5.156042 35 H 4.550932 3.809551 4.075188 5.572628 4.968525 36 H 3.362250 2.986498 5.339830 4.149061 3.837189 37 H 4.552832 4.616817 4.323560 5.521917 5.572787 38 H 3.982394 2.866211 4.858415 5.029623 4.178669 39 H 3.355141 1.084345 6.524331 3.870426 2.149190 40 H 2.154289 3.869942 8.651528 1.083857 3.414797 41 H 3.846536 2.167049 8.857368 3.404489 1.084607 42 H 3.347986 4.591149 7.109836 3.980652 5.090064 43 H 7.567305 8.279014 2.219687 8.921902 9.548432 44 H 5.483625 4.605693 7.994900 5.958346 5.140064 45 H 9.245780 9.484211 2.740925 10.618016 10.833712 46 H 7.274557 6.487990 2.666023 8.525447 7.850853 47 H 11.234314 11.094273 4.655301 12.600668 12.476553 48 H 9.696981 8.688880 4.628180 10.915231 10.011789 21 22 23 24 25 21 C 0.000000 22 C 6.853978 0.000000 23 C 4.711909 8.835075 0.000000 24 C 7.860137 2.536348 9.745353 0.000000 25 C 2.089819 7.649751 5.229723 8.000215 0.000000 26 C 8.956355 3.029934 11.059103 1.403614 9.169565 27 C 7.983045 3.768191 9.669881 1.403620 7.768423 28 C 10.003363 4.411562 12.148236 2.425141 10.004742 29 C 9.138889 4.951276 10.892409 2.426002 8.732876 30 C 10.088489 5.212547 12.075848 2.799650 9.808797 31 C 11.323818 6.617399 13.335192 4.228205 10.894639 32 H 4.797853 4.233771 4.857101 5.688930 5.924607 33 H 3.247292 3.775278 6.101368 4.631190 3.889945 34 H 2.645779 4.497506 5.139774 5.981649 4.132599 35 H 6.304812 4.871524 5.719386 4.864129 6.452130 36 H 5.961857 5.803182 4.322970 6.375284 6.415490 37 H 6.876191 4.697757 5.948915 5.370437 7.496882 38 H 3.671121 5.579715 5.075995 5.536505 3.129239 39 H 4.554474 7.206539 3.375028 7.309975 4.103398 40 H 4.637632 8.530726 2.164087 9.965421 5.932726 41 H 5.520037 9.390070 2.146721 9.746116 5.204151 42 H 1.080769 6.922500 4.803428 8.247698 3.149716 43 H 7.584386 1.081201 9.807964 2.945851 8.443426 44 H 3.135163 8.478652 5.778298 8.578817 1.081215 45 H 9.135387 2.738640 11.322593 2.164555 9.573088 46 H 7.324970 4.028992 8.748634 2.148145 7.001126 47 H 10.886251 5.076644 13.148502 3.409852 10.947095 48 H 9.441170 5.892836 11.027356 3.411068 8.806305 26 27 28 29 30 26 C 0.000000 27 C 2.417985 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386306 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717229 2.451727 2.451550 1.428555 32 H 6.810330 6.134399 8.076452 7.512761 8.386291 33 H 5.731773 4.910978 6.825661 6.150222 7.008128 34 H 7.024712 6.427988 8.244517 7.740849 8.563050 35 H 6.187768 4.660844 7.125646 5.841481 6.979776 36 H 7.661128 6.340368 8.715506 7.574403 8.680366 37 H 6.510400 5.573868 7.606939 6.818137 7.743835 38 H 6.874859 5.163767 7.721981 6.239774 7.448413 39 H 8.704067 6.881567 9.575428 7.946315 9.241484 40 H 11.149959 10.190607 12.375456 11.514675 12.545616 41 H 11.133071 9.363937 12.047901 10.426392 11.729327 42 H 9.279257 8.530997 10.408197 9.744787 10.622400 43 H 2.927582 4.311137 4.259458 5.312231 5.292628 44 H 9.750841 8.196665 10.477732 9.042626 10.155817 45 H 1.085283 3.406921 2.133555 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785040 0.000000 33 H 8.322989 3.301020 0.000000 34 H 9.925990 2.578047 1.778475 0.000000 35 H 8.219037 3.061664 4.289484 4.727675 0.000000 36 H 9.955278 2.501205 4.743088 4.520064 1.775665 37 H 9.049704 2.483877 4.905976 4.855762 1.774301 38 H 8.613591 4.033235 2.566675 3.473943 3.486925 39 H 10.381231 4.310295 4.507693 4.621306 3.490979 40 H 13.895260 4.521075 6.125991 4.662531 6.452698 41 H 12.859440 5.808493 6.569965 6.159495 5.525965 42 H 11.905552 4.726909 3.641057 2.544244 6.711942 43 H 6.626652 5.172335 4.590763 5.263000 5.934241 44 H 11.147332 6.857703 4.779904 5.184214 7.047460 45 H 4.583086 6.842656 5.943485 7.047653 6.647586 46 H 4.597651 5.563026 4.412758 5.915714 3.817544 47 H 2.673696 8.957244 7.720594 9.090470 8.141754 48 H 2.673386 8.041589 6.636854 8.266991 6.066448 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983395 4.821881 0.000000 39 H 3.133823 4.672216 2.394668 0.000000 40 H 4.961225 6.180792 6.006824 4.954205 0.000000 41 H 4.505167 6.274357 4.731614 2.501102 4.303187 42 H 6.195825 7.016099 4.496718 5.224909 4.234269 43 H 6.849194 5.674899 6.556695 8.261243 9.376024 44 H 7.091668 8.242648 3.647985 4.460066 6.724191 45 H 7.970121 6.712331 7.409593 9.223237 11.207127 46 H 5.513713 4.974509 4.242788 5.854023 9.416237 47 H 9.700408 8.515554 8.757528 10.637825 13.290346 48 H 7.821914 7.237729 6.324665 7.910410 11.839920 41 42 43 44 45 41 H 0.000000 42 H 5.989821 0.000000 43 H 10.432964 7.587119 0.000000 44 H 5.409303 4.166864 9.274849 0.000000 45 H 11.589701 9.337792 2.281270 10.236729 0.000000 46 H 8.334648 7.935553 4.777566 7.400851 4.298872 47 H 13.105060 11.246497 4.716192 11.429245 2.459458 48 H 10.351877 10.136160 6.332070 8.995726 4.963541 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865687 0.0628047 0.0601882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1776528277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1233939969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 386. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2532 2066. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001353 -0.000001624 -0.000001041 2 9 0.000000901 -0.000001222 0.000001093 3 9 -0.000000661 0.000000905 0.000002661 4 8 -0.000000397 0.000000797 0.000000821 5 7 0.000000403 -0.000000311 0.000002456 6 7 0.000000045 -0.000000170 -0.000001396 7 7 -0.000000367 0.000000272 0.000002847 8 7 0.000000270 -0.000000616 0.000004286 9 7 -0.000000867 0.000001208 -0.000003353 10 6 -0.000000288 0.000000245 0.000000312 11 6 0.000000204 -0.000000542 -0.000000716 12 6 0.000000460 -0.000000867 0.000001278 13 6 -0.000000315 0.000000112 0.000001401 14 6 -0.000000436 0.000000774 -0.000001165 15 6 0.000000526 -0.000000639 -0.000001493 16 6 0.000000382 -0.000000245 0.000000949 17 6 -0.000000704 0.000001114 0.000001578 18 6 0.000000822 -0.000000580 -0.000001751 19 6 0.000000030 -0.000000185 0.000001814 20 6 -0.000000871 0.000001400 0.000001937 21 6 0.000000371 -0.000001017 0.000003142 22 6 0.000001021 -0.000001612 -0.000002112 23 6 -0.000000659 0.000000547 0.000002410 24 6 0.000000057 -0.000000284 -0.000002217 25 6 0.000000101 0.000000278 0.000003223 26 6 0.000000351 -0.000000783 -0.000002771 27 6 -0.000000394 0.000000422 -0.000001656 28 6 0.000000406 -0.000000344 -0.000003086 29 6 -0.000000856 0.000001008 -0.000002390 30 6 -0.000000391 0.000000428 -0.000002637 31 6 -0.000000170 0.000000991 -0.000003347 32 1 0.000000505 -0.000000724 -0.000000572 33 1 0.000000605 -0.000000863 0.000000858 34 1 0.000001024 -0.000001273 0.000001146 35 1 -0.000000747 0.000001050 -0.000001328 36 1 -0.000000570 0.000000841 -0.000000875 37 1 -0.000000198 0.000000333 -0.000002090 38 1 -0.000000609 0.000000759 0.000001256 39 1 -0.000001259 0.000001603 0.000001299 40 1 0.000000456 -0.000000680 0.000001988 41 1 -0.000001461 0.000002010 0.000002266 42 1 0.000001118 -0.000001574 0.000003057 43 1 0.000001448 -0.000002158 -0.000002209 44 1 -0.000000640 0.000000790 0.000004240 45 1 0.000001129 -0.000001395 -0.000003100 46 1 -0.000000647 0.000000927 -0.000001455 47 1 0.000000623 -0.000000735 -0.000003568 48 1 -0.000001104 0.000001631 -0.000001989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004286 RMS 0.000001466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000078 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= -6.82D-12 DEPred=-4.53D-11 R= 1.51D-01 Trust test= 1.51D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-8.45955662D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50985 0.49015 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 -0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 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0.00000 -0.00161 D96 3.13993 -0.00000 -0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13173 -0.00000 -0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 -0.00000 0.00000 -0.00000 0.02244 D103 0.00784 -0.00000 -0.00000 0.00000 -0.00000 0.00783 D104 -3.12118 0.00000 -0.00000 0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 -0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D107 -0.00617 0.00000 0.00000 -0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 -0.00000 0.00000 3.13905 D109 -0.00426 -0.00000 0.00000 -0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 -0.00000 0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 -0.00000 0.00000 -0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00274 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.286218D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632917 2.627160 2 9 0 -3.562644 -1.018306 1.751370 3 9 0 -6.953615 -0.906255 -1.480891 4 8 0 -0.769908 0.275712 -1.203489 5 7 0 -2.138940 1.986192 0.764080 6 7 0 1.556364 -1.068368 0.257617 7 7 0 -1.855382 2.696718 -0.349252 8 7 0 -3.726555 3.486155 0.631552 9 7 0 8.613722 0.927761 -1.745961 10 6 0 -1.497854 -0.216109 -0.101699 11 6 0 -0.873059 -1.582477 0.305145 12 6 0 -1.381968 0.793745 1.068181 13 6 0 -2.971752 -0.418649 -0.466330 14 6 0 -0.802271 -2.536187 -0.888776 15 6 0 0.489348 -1.405873 0.914314 16 6 0 -3.934342 -0.803531 0.467699 17 6 0 -3.417780 -0.208110 -1.772175 18 6 0 2.655958 -0.964150 1.077937 19 6 0 -5.274488 -0.974051 0.158760 20 6 0 -4.752331 -0.368040 -2.134224 21 6 0 -3.261084 2.458886 1.325340 22 6 0 2.411910 -1.233581 2.402324 23 6 0 -5.660339 -0.748619 -1.156073 24 6 0 3.943102 -0.572114 0.491570 25 6 0 -2.836263 3.584667 -0.383311 26 6 0 5.139615 -0.645034 1.221757 27 6 0 3.982978 -0.109295 -0.832951 28 6 0 6.342532 -0.258822 0.652484 29 6 0 5.180511 0.278077 -1.414075 30 6 0 6.367936 0.206271 -0.671331 31 6 0 7.605672 0.603741 -1.263614 32 1 0 -1.531020 -2.008844 1.069245 33 1 0 -0.331478 1.063785 1.198737 34 1 0 -1.765593 0.383494 2.000916 35 1 0 -0.133808 -2.135199 -1.652082 36 1 0 -1.794021 -2.674815 -1.327280 37 1 0 -0.424454 -3.511206 -0.570290 38 1 0 -0.985479 1.225355 -1.277951 39 1 0 -2.686374 0.083323 -2.517772 40 1 0 -5.988713 -1.269657 0.918526 41 1 0 -5.088770 -0.202651 -3.151980 42 1 0 -3.687196 2.036017 2.224046 43 1 0 3.095209 -1.209223 3.239882 44 1 0 -2.900723 4.328102 -1.165728 45 1 0 5.137244 -1.017429 2.241147 46 1 0 3.057532 -0.055975 -1.396257 47 1 0 7.264158 -0.319565 1.222251 48 1 0 5.204173 0.637870 -2.437768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545655 4.266737 6.301764 0.000000 5 N 4.998353 3.468239 6.048738 2.944710 0.000000 6 N 2.562172 5.332734 8.687257 3.058255 4.821008 7 N 5.869805 4.596603 6.344604 2.787337 1.350837 8 N 7.094578 4.644462 5.845477 4.734563 2.188144 9 N 9.345231 12.817269 15.677240 9.421887 11.092355 10 C 3.815787 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395722 3.814246 12 C 3.593747 2.916440 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952739 4.110230 6.391112 2.829641 4.997052 15 C 1.749184 4.155660 7.834815 2.983042 4.293784 16 C 5.235004 1.353551 3.594936 3.737817 3.330745 17 C 6.233252 3.618393 3.615851 2.751129 3.589287 18 C 2.536736 6.255194 9.944588 4.298687 5.638623 19 C 6.554719 2.338541 2.347876 4.869175 4.354435 20 C 7.394373 4.115342 2.358425 4.140094 4.557673 21 C 5.884003 3.516149 5.730087 4.167395 1.340768 22 C 1.712529 6.013765 10.143942 5.040220 5.810424 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623804 11.078839 5.079812 6.603819 25 C 7.016584 5.125607 6.190771 3.986439 2.087555 26 C 4.702765 8.726346 12.394303 6.453840 7.753076 27 C 4.966844 8.027542 10.984718 4.782829 6.664793 28 C 6.077139 9.994842 13.481764 7.370018 8.774275 29 C 6.285550 9.388471 12.191969 5.954144 7.825368 30 C 6.759511 10.294925 13.392417 7.157991 8.808829 31 C 8.184059 11.681285 14.638993 8.382217 10.048889 32 H 2.797432 2.360922 6.092900 3.311163 4.052530 33 H 3.241594 3.883418 7.410409 2.565924 2.075255 34 H 3.293327 2.292751 6.379812 3.357263 2.058590 35 H 4.400726 4.958614 6.931765 2.533446 5.181144 36 H 4.822403 3.917925 5.456447 3.125658 5.120326 37 H 3.893449 4.631727 7.088364 3.854999 5.911124 38 H 5.145166 4.566463 6.340630 0.976647 2.465611 39 H 6.426973 4.495221 4.501525 2.331780 3.832903 40 H 6.972900 2.577328 2.611570 5.841835 5.044320 41 H 8.347080 5.199730 2.601008 4.762144 5.369176 42 H 5.780786 3.093190 5.749175 4.832932 2.128633 43 H 2.449400 6.824890 11.106590 6.073525 6.613365 44 H 7.958273 6.126310 6.627500 4.578610 3.128740 45 H 4.435313 8.713663 12.651276 6.959322 8.009140 46 H 4.893346 7.393264 10.047546 3.846618 5.986721 47 H 6.780769 10.862221 14.484345 8.413370 9.692508 48 H 7.109452 9.856413 12.292752 6.110994 8.123492 6 7 8 9 10 6 N 0.000000 7 N 5.117047 0.000000 8 N 6.985181 2.255322 0.000000 9 N 7.602970 10.708975 12.824991 0.000000 10 C 3.191192 2.945110 4.383096 10.308056 0.000000 11 C 2.483680 4.438998 5.825806 10.025336 1.556551 12 C 3.571873 2.419616 3.596777 10.385142 1.549792 13 C 4.631422 3.311420 4.125841 11.733434 1.531781 14 C 3.005307 5.365019 6.865234 10.069490 2.546780 15 C 1.297568 4.891381 6.464189 8.861623 2.529189 16 C 5.501102 4.152256 4.297841 12.858910 2.570165 17 C 5.440792 3.592189 4.418239 12.085029 2.544930 18 C 1.375824 5.982558 7.793648 6.859204 4.382380 19 C 6.832218 5.042113 4.744793 14.146633 3.860735 20 C 6.783141 4.579430 4.853509 13.434330 3.840033 21 C 6.065424 2.199277 1.324118 12.360755 3.507282 22 C 2.314956 6.420919 7.943066 7.768020 4.753066 23 C 7.360813 5.196057 4.986826 14.384263 4.326840 24 C 2.448983 6.709296 8.678294 5.391741 5.484770 25 C 6.430917 1.323533 1.353615 11.832925 4.039374 26 C 3.734764 7.909826 9.799185 4.832231 6.781704 27 C 2.828005 6.495700 8.631856 4.832480 5.530430 28 C 4.870183 8.771800 10.742988 3.509818 7.876691 29 C 4.212114 7.515814 9.685669 3.509869 6.824009 30 C 5.063484 8.598199 10.693638 2.592090 7.897692 31 C 6.457880 9.732838 11.845646 1.163535 9.213923 32 H 3.327939 4.925409 5.933546 10.929997 2.141520 33 H 2.999288 2.717540 4.209053 9.418405 2.165571 34 H 4.022735 3.298842 3.917529 11.048326 2.202771 35 H 2.764374 5.292315 7.051414 9.268755 2.819080 36 H 4.039511 5.460189 6.747538 11.021568 2.763150 37 H 3.252157 6.374537 7.830157 10.137813 3.497059 38 H 3.752346 1.945282 4.033723 9.615210 1.929745 39 H 5.199039 3.496121 4.751788 11.357858 2.709178 40 H 7.576643 5.867182 5.274227 15.005308 4.724261 41 H 7.518818 5.168793 5.456925 13.820746 4.711589 42 H 6.403044 3.227062 2.154179 12.973117 3.908245 43 H 3.358837 7.255798 8.682536 7.738173 5.766166 44 H 7.142369 2.102566 2.149672 12.020043 4.873403 45 H 4.093859 8.330778 10.071742 5.636195 7.082059 46 H 2.452293 5.728024 7.917230 5.653431 4.738466 47 H 5.836963 9.733119 11.645953 3.491050 8.862077 48 H 4.845911 7.644480 9.863638 3.491083 7.148683 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163010 3.070258 1.395394 3.827791 4.486793 17 C 3.560863 3.635363 1.395886 3.611264 4.890553 18 C 3.665174 4.403991 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851631 5.829163 20 C 4.740688 4.792127 2.440265 4.674930 6.151901 21 C 4.803757 2.523866 3.402059 5.991563 5.401023 22 C 3.912916 4.503721 6.154438 4.781117 2.437232 23 C 5.074300 5.062672 2.795197 5.183403 6.522050 24 C 4.924530 5.527605 6.982573 5.318035 3.578027 25 C 5.570235 3.465695 4.006468 6.469735 6.135879 26 C 6.153960 6.680173 8.288254 6.583070 4.722115 27 C 5.200637 5.763023 6.971254 5.365774 4.115762 28 C 7.344213 7.806958 9.382599 7.655722 5.970263 29 C 6.562247 7.035171 8.236688 6.632473 5.501280 30 C 7.522310 7.964424 9.362816 7.679859 6.298498 31 C 8.895473 9.287144 10.656586 8.982937 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617988 34 H 2.745414 1.088793 2.861041 4.219342 3.076898 35 H 2.163962 4.187654 3.522283 1.090995 2.739823 36 H 2.169374 4.235437 2.686740 1.093193 3.442199 37 H 2.165093 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786057 3.728875 39 H 3.745913 3.881396 2.131157 3.614596 4.907355 40 H 5.161783 5.049963 3.426966 5.636455 6.479495 41 H 5.623864 5.704642 3.426534 5.379736 7.006989 42 H 4.969411 2.862401 3.711518 6.238389 5.568261 43 H 4.949662 5.364074 7.153253 5.830695 3.498206 44 H 6.419489 4.448443 4.798526 7.183222 6.978369 45 H 6.339647 6.867046 8.569993 6.883377 4.849155 46 H 4.546925 5.148266 6.111346 4.615958 3.708979 47 H 8.285550 8.718871 10.374728 8.627696 6.868256 48 H 7.027537 7.462790 8.476352 6.967883 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620440 6.751668 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439796 4.090480 6.840304 4.147259 4.709981 22 C 6.648505 7.243156 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880878 7.709709 1.467739 9.232349 9.085537 25 C 4.602855 4.080718 7.279523 5.198143 4.728732 26 C 9.106613 9.076538 2.508201 10.473382 10.449398 27 C 8.053422 7.460773 2.478558 9.350506 8.835490 28 C 10.292958 10.057098 3.777476 11.649483 11.440002 29 C 9.369711 8.619467 3.758539 10.646531 9.979851 30 C 10.414126 9.856156 4.267154 11.731506 11.230772 31 C 11.753713 11.065000 5.695683 13.054159 12.426687 32 H 2.755102 3.856964 4.315350 3.989151 4.830247 33 H 4.123337 4.468702 3.612739 5.446803 5.718627 34 H 2.909167 4.161242 4.713613 4.189130 5.156044 35 H 4.550919 3.809536 4.075187 5.572611 4.968507 36 H 3.362235 2.986496 5.339827 4.149044 3.837182 37 H 4.552827 4.616814 4.323549 5.521911 5.572782 38 H 3.982395 2.866211 4.858415 5.029624 4.178670 39 H 3.355141 1.084345 6.524326 3.870426 2.149190 40 H 2.154289 3.869942 8.651536 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347965 4.591129 7.109864 3.980629 5.090041 43 H 7.567309 8.279008 2.219687 8.921908 9.548428 44 H 5.483622 4.605686 7.994915 5.958343 5.140057 45 H 9.245784 9.484207 2.740926 10.618021 10.833709 46 H 7.274577 6.487998 2.666022 8.525461 7.850855 47 H 11.234321 11.094270 4.655301 12.600675 12.476550 48 H 9.697001 8.688888 4.628180 10.915245 10.011791 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711892 8.835076 0.000000 24 C 7.860180 2.536349 9.745355 0.000000 25 C 2.089819 7.649745 5.229716 8.000251 0.000000 26 C 8.956382 3.029934 11.059105 1.403614 9.169582 27 C 7.983121 3.768193 9.669886 1.403619 7.768499 28 C 10.003405 4.411562 12.148238 2.425141 10.004776 29 C 9.138974 4.951278 10.892414 2.426002 8.732964 30 C 10.088558 5.212549 12.075851 2.799651 9.808863 31 C 11.323896 6.617402 13.335197 4.228206 10.894716 32 H 4.797845 4.233772 4.857106 5.688929 5.924604 33 H 3.247296 3.775273 6.101368 4.631229 3.889945 34 H 2.645779 4.497510 5.139777 5.981681 4.132600 35 H 6.304801 4.871530 5.719367 4.864121 6.452124 36 H 5.961842 5.803185 4.322957 6.375276 6.415485 37 H 6.876182 4.697762 5.948909 5.370414 7.496878 38 H 3.671118 5.579699 5.075997 5.536516 3.129238 39 H 4.554461 7.206530 3.375028 7.309972 4.103389 40 H 4.637618 8.530734 2.164087 9.965431 5.932722 41 H 5.520019 9.390064 2.146722 9.746110 5.204141 42 H 1.080769 6.922510 4.803405 8.247743 3.149717 43 H 7.584389 1.081201 9.807966 2.945853 8.443416 44 H 3.135163 8.478643 5.778293 8.578851 1.081215 45 H 9.135391 2.738639 11.322594 2.164555 9.573080 46 H 7.325061 4.028995 8.748640 2.148144 7.001224 47 H 10.886283 5.076644 13.148503 3.409853 10.947117 48 H 9.441274 5.892839 11.027362 3.411068 8.806419 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134396 8.076453 7.512758 8.386289 33 H 5.731793 4.911049 6.825693 6.150296 7.008183 34 H 7.024731 6.428041 8.244545 7.740906 8.563096 35 H 6.187772 4.660814 7.125643 5.841449 6.979759 36 H 7.661129 6.340345 8.715502 7.574377 8.680350 37 H 6.510394 5.573818 7.606923 6.818083 7.743798 38 H 6.874858 5.163805 7.721988 6.239815 7.448439 39 H 8.704061 6.881568 9.575423 7.946317 9.241482 40 H 11.149968 10.190620 12.375467 11.514689 12.545629 41 H 11.133065 9.363932 12.047895 10.426387 11.729321 42 H 9.279289 8.531070 10.408243 9.744870 10.622469 43 H 2.927582 4.311142 4.259460 5.312237 5.292632 44 H 9.750856 8.196742 10.477763 9.042716 10.155883 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323050 3.301017 0.000000 34 H 9.926040 2.578045 1.778475 0.000000 35 H 8.219018 3.061664 4.289492 4.727677 0.000000 36 H 9.955260 2.501203 4.743092 4.520061 1.775665 37 H 9.049663 2.483879 4.905980 4.855764 1.774301 38 H 8.613622 4.033235 2.566673 3.473943 3.486924 39 H 10.381231 4.310301 4.507692 4.621308 3.490967 40 H 13.895275 4.521077 6.125992 4.662534 6.452682 41 H 12.859434 5.808498 6.569964 6.159497 5.525947 42 H 11.905630 4.726897 3.641063 2.544244 6.711928 43 H 6.626657 5.172336 4.590754 5.263001 5.934248 44 H 11.147411 6.857702 4.779904 5.184215 7.047455 45 H 4.583086 6.842660 5.943482 7.047656 6.647603 46 H 4.597651 5.563021 4.412850 5.915780 3.817495 47 H 2.673696 8.957245 7.720615 9.090491 8.141758 48 H 2.673387 8.041583 6.636943 8.267059 6.066404 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133830 4.672216 2.394669 0.000000 40 H 4.961205 6.180784 6.006826 4.954205 0.000000 41 H 4.505163 6.274353 4.731615 2.501101 4.303187 42 H 6.195802 7.016087 4.496713 5.224892 4.234247 43 H 6.849197 5.674906 6.556676 8.261232 9.376033 44 H 7.091667 8.242645 3.647985 4.460059 6.724189 45 H 7.970133 6.712345 7.409579 9.223229 11.207135 46 H 5.513677 4.974441 4.242846 5.854029 9.416252 47 H 9.700408 8.515547 8.757529 10.637819 13.290355 48 H 7.821878 7.237661 6.324722 7.910414 11.839936 41 42 43 44 45 41 H 0.000000 42 H 5.989799 0.000000 43 H 10.432957 7.587129 0.000000 44 H 5.409295 4.166864 9.274835 0.000000 45 H 11.589695 9.337803 2.281264 10.236718 0.000000 46 H 8.334645 7.935639 4.777571 7.400951 4.298872 47 H 13.105053 11.246534 4.716192 11.429264 2.459457 48 H 10.351872 10.136260 6.332077 8.995846 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1771757584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1229168758 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2465. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2465. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001303 -0.000001733 -0.000001331 2 9 0.000000830 -0.000001185 0.000000944 3 9 -0.000000738 0.000000882 0.000002666 4 8 -0.000000529 0.000000790 0.000000629 5 7 0.000000350 -0.000000549 0.000002375 6 7 0.000000168 -0.000000134 -0.000001425 7 7 -0.000000202 0.000000114 0.000002719 8 7 0.000000325 -0.000000498 0.000004052 9 7 -0.000000756 0.000001256 -0.000003415 10 6 -0.000000150 0.000000052 0.000000529 11 6 0.000000118 -0.000000227 -0.000000610 12 6 0.000000456 -0.000000731 0.000001186 13 6 -0.000000312 0.000000220 0.000001194 14 6 -0.000000391 0.000000579 -0.000001262 15 6 0.000000458 -0.000000632 -0.000001178 16 6 0.000000366 -0.000000335 0.000001282 17 6 -0.000000726 0.000001097 0.000001618 18 6 0.000000510 -0.000000709 -0.000001767 19 6 0.000000150 -0.000000176 0.000001922 20 6 -0.000000943 0.000001360 0.000001942 21 6 0.000000636 -0.000000906 0.000003131 22 6 0.000001147 -0.000001570 -0.000001972 23 6 -0.000000555 0.000000666 0.000002219 24 6 0.000000184 -0.000000308 -0.000002195 25 6 -0.000000277 0.000000293 0.000003690 26 6 0.000000656 -0.000000767 -0.000002788 27 6 -0.000000337 0.000000599 -0.000001950 28 6 0.000000361 -0.000000304 -0.000003316 29 6 -0.000000501 0.000000983 -0.000002136 30 6 -0.000000215 0.000000513 -0.000002825 31 6 -0.000000892 0.000000795 -0.000002997 32 1 0.000000534 -0.000000733 -0.000000578 33 1 0.000000580 -0.000000810 0.000000883 34 1 0.000000960 -0.000001331 0.000001103 35 1 -0.000000735 0.000001066 -0.000001320 36 1 -0.000000572 0.000000841 -0.000000884 37 1 -0.000000211 0.000000345 -0.000002077 38 1 -0.000000596 0.000000803 0.000001271 39 1 -0.000001192 0.000001604 0.000001322 40 1 0.000000434 -0.000000679 0.000001993 41 1 -0.000001474 0.000002000 0.000002261 42 1 0.000001055 -0.000001516 0.000003087 43 1 0.000001512 -0.000002119 -0.000002219 44 1 -0.000000578 0.000000710 0.000004238 45 1 0.000001067 -0.000001446 -0.000003037 46 1 -0.000000663 0.000000941 -0.000001434 47 1 0.000000543 -0.000000757 -0.000003583 48 1 -0.000001161 0.000001644 -0.000001954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004238 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000037 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= -5.46D-12 DEPred=-3.29D-11 R= 1.66D-01 Trust test= 1.66D-01 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.67174529D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 -0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 -0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 -0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 -0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 -0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 -0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 -0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 -0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 -0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 -0.00000 0.00000 0.00000 0.00000 3.14163 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00000 -0.00000 3.12621 D5 -2.85312 -0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 -0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 0.00000 0.00000 0.00000 0.00000 3.00617 D9 0.01312 0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01163 0.00000 0.00000 0.00000 0.00000 -1.01163 D11 1.06832 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0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12642 D87 3.13051 -0.00000 0.00000 -0.00000 -0.00000 3.13051 D88 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96777 0.00000 0.00000 0.00002 0.00002 -2.96775 D90 0.17585 0.00000 0.00000 0.00002 0.00002 0.17588 D91 0.18838 0.00000 0.00000 0.00002 0.00002 0.18840 D92 -2.95118 0.00000 0.00000 0.00003 0.00003 -2.95116 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02244 0.00000 0.00000 0.00000 0.00000 0.02244 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-7.343276D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632950 2.627155 2 9 0 -3.562637 -1.018286 1.751380 3 9 0 -6.953626 -0.906243 -1.480862 4 8 0 -0.769911 0.275686 -1.203508 5 7 0 -2.138918 1.986192 0.764057 6 7 0 1.556359 -1.068374 0.257617 7 7 0 -1.855364 2.696705 -0.349284 8 7 0 -3.726517 3.486172 0.631534 9 7 0 8.613705 0.927820 -1.745935 10 6 0 -1.497853 -0.216121 -0.101710 11 6 0 -0.873064 -1.582490 0.305143 12 6 0 -1.381953 0.793742 1.068162 13 6 0 -2.971754 -0.418654 -0.466329 14 6 0 -0.802280 -2.536207 -0.888772 15 6 0 0.489344 -1.405889 0.914312 16 6 0 -3.934341 -0.803521 0.467709 17 6 0 -3.417788 -0.208126 -1.772173 18 6 0 2.655952 -0.964163 1.077936 19 6 0 -5.274490 -0.974034 0.158780 20 6 0 -4.752342 -0.368050 -2.134213 21 6 0 -3.261049 2.458904 1.325326 22 6 0 2.411907 -1.233609 2.402321 23 6 0 -5.660347 -0.748613 -1.156054 24 6 0 3.943094 -0.572115 0.491574 25 6 0 -2.836235 3.584664 -0.383340 26 6 0 5.139612 -0.645064 1.221750 27 6 0 3.982964 -0.109253 -0.832933 28 6 0 6.342526 -0.258837 0.652483 29 6 0 5.180495 0.278134 -1.414051 30 6 0 6.367924 0.206300 -0.671316 31 6 0 7.605657 0.603787 -1.263593 32 1 0 -1.531027 -2.008848 1.069245 33 1 0 -0.331459 1.063775 1.198710 34 1 0 -1.765575 0.383500 2.000902 35 1 0 -0.133813 -2.135228 -1.652079 36 1 0 -1.794030 -2.674830 -1.327278 37 1 0 -0.424471 -3.511226 -0.570279 38 1 0 -0.985476 1.225331 -1.277977 39 1 0 -2.686384 0.083294 -2.517778 40 1 0 -5.988713 -1.269628 0.918553 41 1 0 -5.088787 -0.202669 -3.151969 42 1 0 -3.687156 2.036048 2.224040 43 1 0 3.095207 -1.209256 3.239878 44 1 0 -2.900696 4.328093 -1.165763 45 1 0 5.137245 -1.017494 2.241128 46 1 0 3.057515 -0.055911 -1.396231 47 1 0 7.264157 -0.319603 1.222242 48 1 0 5.204152 0.637962 -2.437732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454870 0.000000 3 F 8.771105 4.686017 0.000000 4 O 4.545671 4.266737 6.301763 0.000000 5 N 4.998370 3.468237 6.048740 2.944710 0.000000 6 N 2.562172 5.332725 8.687257 3.058253 4.820988 7 N 5.869825 4.596599 6.344602 2.787335 1.350837 8 N 7.094592 4.644465 5.845490 4.734566 2.188144 9 N 9.345229 12.817248 15.677240 9.421877 11.092300 10 C 3.815796 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105435 6.373410 2.395722 3.814246 12 C 3.593762 2.916439 6.358539 2.409037 1.444788 13 C 4.998386 2.372116 4.137913 2.423562 2.826791 14 C 3.952730 4.110238 6.391120 2.829638 4.997053 15 C 1.749183 4.155655 7.834814 2.983048 4.293780 16 C 5.235002 1.353550 3.594936 3.737816 3.330745 17 C 6.233256 3.618393 3.615851 2.751129 3.589290 18 C 2.536736 6.255182 9.944587 4.298692 5.638607 19 C 6.554715 2.338541 2.347876 4.869174 4.354435 20 C 7.394374 4.115342 2.358426 4.140093 4.557676 21 C 5.884016 3.516152 5.730099 4.167399 1.340768 22 C 1.712529 6.013756 10.143939 5.040232 5.810425 23 C 7.505942 3.595314 1.342728 4.996779 4.854528 24 C 3.975736 7.623790 11.078839 5.079812 6.603791 25 C 7.016602 5.125606 6.190776 3.986441 2.087555 26 C 4.702764 8.726335 12.394302 6.453845 7.753063 27 C 4.966842 8.027522 10.984718 4.782816 6.664736 28 C 6.077139 9.994828 13.481765 7.370019 8.774252 29 C 6.285549 9.388451 12.191969 5.954130 7.825306 30 C 6.759510 10.294907 13.392417 7.157984 8.808784 31 C 8.184057 11.681265 14.638993 8.382207 10.048838 32 H 2.797429 2.360923 6.092895 3.311163 4.052532 33 H 3.241616 3.883417 7.410409 2.565925 2.075255 34 H 3.293338 2.292749 6.379812 3.357263 2.058590 35 H 4.400718 4.958622 6.931780 2.533445 5.181145 36 H 4.822397 3.917939 5.456457 3.125650 5.120328 37 H 3.893435 4.631732 7.088369 3.854999 5.911124 38 H 5.145185 4.566462 6.340630 0.976647 2.465611 39 H 6.426979 4.495221 4.501526 2.331778 3.832907 40 H 6.972894 2.577328 2.611570 5.841835 5.044319 41 H 8.347082 5.199730 2.601008 4.762143 5.369180 42 H 5.780794 3.093197 5.749192 4.832937 2.128633 43 H 2.449401 6.824880 11.106587 6.073539 6.613369 44 H 7.958292 6.126309 6.627504 4.578611 3.128740 45 H 4.435313 8.713656 12.651275 6.959333 8.009146 46 H 4.893345 7.393242 10.047545 3.846594 5.986647 47 H 6.780769 10.862210 14.484346 8.413375 9.692493 48 H 7.109451 9.856389 12.292752 6.110972 8.123414 6 7 8 9 10 6 N 0.000000 7 N 5.117031 0.000000 8 N 6.985162 2.255322 0.000000 9 N 7.602970 10.708921 12.824921 0.000000 10 C 3.191184 2.945108 4.383100 10.308040 0.000000 11 C 2.483681 4.438997 5.825809 10.025337 1.556551 12 C 3.571853 2.419616 3.596777 10.385100 1.549792 13 C 4.631419 3.311418 4.125850 11.733424 1.531781 14 C 3.005315 5.365017 6.865242 10.069508 2.546780 15 C 1.297569 4.891381 6.464186 8.861623 2.529189 16 C 5.501097 4.152253 4.297848 12.858897 2.570166 17 C 5.440792 3.592189 4.418253 12.085028 2.544930 18 C 1.375824 5.982549 7.793630 6.859203 4.382377 19 C 6.832215 5.042110 4.744802 14.146623 3.860735 20 C 6.783142 4.579430 4.853525 13.434332 3.840033 21 C 6.065403 2.199277 1.324118 12.360690 3.507286 22 C 2.314956 6.420927 7.943065 7.768018 4.753070 23 C 7.360812 5.196055 4.986839 14.384261 4.326840 24 C 2.448983 6.709273 8.678261 5.391740 5.484763 25 C 6.430900 1.323533 1.353615 11.832862 4.039376 26 C 3.734762 7.909820 9.799169 4.832230 6.781701 27 C 2.828008 6.495644 8.631793 4.832479 5.530413 28 C 4.870182 8.771783 10.742959 3.509817 7.876685 29 C 4.212116 7.515752 9.685597 3.509868 6.823991 30 C 5.063485 8.598156 10.693583 2.592090 7.897679 31 C 6.457880 9.732789 11.845582 1.163535 9.213908 32 H 3.327940 4.925409 5.933550 10.929998 2.141519 33 H 2.999262 2.717542 4.209051 9.418354 2.165571 34 H 4.022714 3.298841 3.917529 11.048282 2.202771 35 H 2.764379 5.292314 7.051422 9.268772 2.819082 36 H 4.039517 5.460185 6.747548 11.021584 2.763148 37 H 3.252172 6.374536 7.830163 10.137846 3.497059 38 H 3.752340 1.945281 4.033725 9.615185 1.929745 39 H 5.199041 3.496123 4.751802 11.357860 2.709178 40 H 7.576638 5.867178 5.274234 15.005296 4.724261 41 H 7.518821 5.168794 5.456942 13.820753 4.711589 42 H 6.403023 3.227062 2.154179 12.973051 3.908251 43 H 3.358837 7.255810 8.682536 7.738169 5.766171 44 H 7.142353 2.102566 2.149672 12.019979 4.873404 45 H 4.093855 8.330792 10.071747 5.636195 7.082062 46 H 2.452298 5.727946 7.917150 5.653430 4.738441 47 H 5.836962 9.733112 11.645933 3.491049 8.862074 48 H 4.845914 7.644397 9.863546 3.491082 7.148659 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529713 3.905659 3.060900 0.000000 15 C 1.502808 2.892023 3.854867 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827799 4.486791 17 C 3.560862 3.635364 1.395886 3.611267 4.890554 18 C 3.665173 4.403976 5.861179 4.277690 2.217225 19 C 4.445693 4.370795 2.449857 4.851640 5.829160 20 C 4.740688 4.792128 2.440265 4.674935 6.151901 21 C 4.803760 2.523867 3.402068 5.991570 5.401019 22 C 3.912916 4.503721 6.154439 4.781114 2.437232 23 C 5.074300 5.062672 2.795197 5.183411 6.522049 24 C 4.924530 5.527580 6.982568 5.318044 3.578027 25 C 5.570236 3.465695 4.006471 6.469738 6.135878 26 C 6.153959 6.680161 8.288252 6.583069 4.722114 27 C 5.200640 5.762976 6.971243 5.365798 4.115764 28 C 7.344212 7.806938 9.382596 7.655726 5.970262 29 C 6.562250 7.035122 8.236677 6.632498 5.501282 30 C 7.522311 7.964387 9.362808 7.679874 6.298498 31 C 8.895474 9.287103 10.656577 8.982954 7.708694 32 H 1.094783 2.806552 2.638636 2.154765 2.114111 33 H 2.845085 1.092472 3.455591 4.187973 2.617983 34 H 2.745413 1.088793 2.861041 4.219342 3.076890 35 H 2.163962 4.187652 3.522292 1.090995 2.739821 36 H 2.169374 4.235438 2.686745 1.093193 3.442199 37 H 2.165093 4.704680 4.007925 1.093087 2.733407 38 H 3.225331 2.418228 2.703101 3.786055 3.728879 39 H 3.745911 3.881397 2.131157 3.614595 4.907357 40 H 5.161784 5.049963 3.426966 5.636465 6.479492 41 H 5.623864 5.704643 3.426534 5.379740 7.006991 42 H 4.969415 2.862401 3.711529 6.238399 5.568255 43 H 4.949662 5.364076 7.153254 5.830691 3.498206 44 H 6.419489 4.448443 4.798528 7.183223 6.978369 45 H 6.339643 6.867049 8.569994 6.883365 4.849152 46 H 4.546929 5.148205 6.111332 4.615994 3.708982 47 H 8.285549 8.718858 10.374727 8.627695 6.868255 48 H 7.027541 7.462730 8.476338 6.967916 6.135384 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620434 6.751670 0.000000 19 C 1.385825 2.786133 7.983537 0.000000 20 C 2.762021 1.392007 8.096671 2.428512 0.000000 21 C 3.439803 4.090491 6.840285 4.147268 4.709994 22 C 6.648501 7.243160 1.373373 8.011339 8.523837 23 C 2.370384 2.387635 8.613826 1.388700 1.387839 24 C 7.880870 7.709710 1.467739 9.232342 9.085539 25 C 4.602857 4.080725 7.279511 5.198145 4.728739 26 C 9.106607 9.076541 2.508201 10.473377 10.449401 27 C 8.053409 7.460770 2.478558 9.350497 8.835490 28 C 10.292950 10.057101 3.777476 11.649477 11.440005 29 C 9.369697 8.619465 3.758539 10.646521 9.979852 30 C 10.414115 9.856156 4.267154 11.731498 11.230774 31 C 11.753700 11.064999 5.695682 13.054150 12.426688 32 H 2.755100 3.856958 4.315350 3.989148 4.830242 33 H 4.123337 4.468703 3.612720 5.446803 5.718628 34 H 2.909166 4.161242 4.713594 4.189129 5.156044 35 H 4.550930 3.809546 4.075189 5.572624 4.968520 36 H 3.362248 2.986496 5.339829 4.149058 3.837185 37 H 4.552832 4.616814 4.323558 5.521916 5.572784 38 H 3.982394 2.866212 4.858416 5.029623 4.178670 39 H 3.355141 1.084345 6.524330 3.870426 2.149190 40 H 2.154289 3.869942 8.651529 1.083857 3.414797 41 H 3.846536 2.167049 8.857367 3.404489 1.084607 42 H 3.347977 4.591143 7.109841 3.980643 5.090057 43 H 7.567304 8.279012 2.219687 8.921901 9.548430 44 H 5.483623 4.605692 7.994905 5.958344 5.140064 45 H 9.245781 9.484211 2.740925 10.618017 10.833712 46 H 7.274561 6.487993 2.666023 8.525450 7.850854 47 H 11.234315 11.094273 4.655301 12.600670 12.476553 48 H 9.696985 8.688883 4.628180 10.915234 10.011791 21 22 23 24 25 21 C 0.000000 22 C 6.853977 0.000000 23 C 4.711904 8.835074 0.000000 24 C 7.860146 2.536348 9.745353 0.000000 25 C 2.089819 7.649750 5.229721 8.000225 0.000000 26 C 8.956363 3.029934 11.059104 1.403614 9.169572 27 C 7.983060 3.768191 9.669883 1.403619 7.768439 28 C 10.003374 4.411562 12.148237 2.425141 10.004754 29 C 9.138906 4.951276 10.892411 2.426002 8.732896 30 C 10.088505 5.212548 12.075849 2.799650 9.808814 31 C 11.323836 6.617400 13.335194 4.228205 10.894659 32 H 4.797850 4.233771 4.857101 5.688929 5.924606 33 H 3.247293 3.775277 6.101369 4.631197 3.889945 34 H 2.645779 4.497503 5.139777 5.981653 4.132600 35 H 6.304808 4.871526 5.719382 4.864128 6.452128 36 H 5.961852 5.803183 4.322967 6.375283 6.415488 37 H 6.876188 4.697758 5.948913 5.370432 7.496881 38 H 3.671120 5.579712 5.075996 5.536508 3.129240 39 H 4.554472 7.206538 3.375029 7.309976 4.103398 40 H 4.637625 8.530726 2.164087 9.965422 5.932723 41 H 5.520033 9.390068 2.146722 9.746116 5.204151 42 H 1.080769 6.922500 4.803421 8.247707 3.149716 43 H 7.584386 1.081201 9.807963 2.945852 8.443423 44 H 3.135163 8.478650 5.778297 8.578827 1.081215 45 H 9.135392 2.738641 11.322594 2.164555 9.573092 46 H 7.324986 4.028992 8.748636 2.148145 7.001145 47 H 10.886261 5.076644 13.148503 3.409852 10.947105 48 H 9.441190 5.892836 11.027358 3.411068 8.806328 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717229 2.451727 2.451550 1.428555 32 H 6.810330 6.134399 8.076452 7.512761 8.386291 33 H 5.731778 4.910989 6.825669 6.150235 7.008138 34 H 7.024715 6.427996 8.244521 7.740858 8.563058 35 H 6.187769 4.660840 7.125645 5.841476 6.979773 36 H 7.661128 6.340365 8.715505 7.574399 8.680363 37 H 6.510397 5.573858 7.606934 6.818126 7.743826 38 H 6.874861 5.163776 7.721985 6.239783 7.448420 39 H 8.704067 6.881569 9.575429 7.946317 9.241486 40 H 11.149961 10.190610 12.375458 11.514678 12.545618 41 H 11.133071 9.363937 12.047901 10.426393 11.729327 42 H 9.279265 8.531010 10.408209 9.744803 10.622415 43 H 2.927583 4.311138 4.259459 5.312232 5.292629 44 H 9.750849 8.196682 10.477743 9.042647 10.155835 45 H 1.085283 3.406921 2.133555 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323000 3.301020 0.000000 34 H 9.925998 2.578048 1.778475 0.000000 35 H 8.219033 3.061664 4.289485 4.727675 0.000000 36 H 9.955275 2.501205 4.743089 4.520064 1.775665 37 H 9.049694 2.483878 4.905977 4.855763 1.774301 38 H 8.613599 4.033235 2.566674 3.473943 3.486924 39 H 10.381233 4.310295 4.507693 4.621308 3.490974 40 H 13.895263 4.521075 6.125992 4.662533 6.452695 41 H 12.859441 5.808492 6.569965 6.159498 5.525959 42 H 11.905569 4.726904 3.641060 2.544244 6.711936 43 H 6.626653 5.172334 4.590761 5.262997 5.934243 44 H 11.147353 6.857702 4.779904 5.184215 7.047459 45 H 4.583085 6.842657 5.943488 7.047653 6.647589 46 H 4.597651 5.563026 4.412772 5.915724 3.817537 47 H 2.673695 8.957244 7.720600 9.090474 8.141755 48 H 2.673387 8.041588 6.636868 8.267002 6.066440 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983396 4.821881 0.000000 39 H 3.133822 4.672214 2.394670 0.000000 40 H 4.961222 6.180791 6.006825 4.954205 0.000000 41 H 4.505164 6.274354 4.731616 2.501102 4.303187 42 H 6.195818 7.016095 4.496716 5.224905 4.234260 43 H 6.849194 5.674901 6.556692 8.261241 9.376023 44 H 7.091667 8.242647 3.647985 4.460066 6.724188 45 H 7.970122 6.712331 7.409593 9.223237 11.207128 46 H 5.513708 4.974497 4.242798 5.854026 9.416240 47 H 9.700407 8.515550 8.757531 10.637826 13.290347 48 H 7.821908 7.237716 6.324676 7.910413 11.839923 41 42 43 44 45 41 H 0.000000 42 H 5.989816 0.000000 43 H 10.432962 7.587119 0.000000 44 H 5.409303 4.166864 9.274846 0.000000 45 H 11.589700 9.337797 2.281270 10.236733 0.000000 46 H 8.334649 7.935568 4.777566 7.400871 4.298872 47 H 13.105060 11.246507 4.716193 11.429255 2.459458 48 H 10.351878 10.136179 6.332071 8.995751 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865691 0.0628046 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1776597868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1234009321 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 814. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 814 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 814. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001301 -0.000001676 -0.000001238 2 9 0.000000908 -0.000001241 0.000001195 3 9 -0.000000582 0.000000903 0.000002691 4 8 -0.000000449 0.000000775 0.000000697 5 7 0.000000270 -0.000000354 0.000002392 6 7 0.000000025 -0.000000202 -0.000001391 7 7 -0.000000188 0.000000280 0.000002646 8 7 0.000000205 -0.000000640 0.000004292 9 7 -0.000000885 0.000001194 -0.000003356 10 6 -0.000000118 0.000000152 0.000000456 11 6 0.000000201 -0.000000407 -0.000000680 12 6 0.000000522 -0.000000843 0.000001244 13 6 -0.000000165 0.000000218 0.000001276 14 6 -0.000000397 0.000000682 -0.000001201 15 6 0.000000485 -0.000000602 -0.000001332 16 6 0.000000172 -0.000000304 0.000001073 17 6 -0.000000807 0.000001124 0.000001447 18 6 0.000000740 -0.000000606 -0.000001858 19 6 0.000000006 -0.000000179 0.000001758 20 6 -0.000000968 0.000001352 0.000002020 21 6 0.000000430 -0.000000947 0.000003201 22 6 0.000001047 -0.000001606 -0.000001960 23 6 -0.000000577 0.000000608 0.000002329 24 6 0.000000220 -0.000000276 -0.000002207 25 6 0.000000054 0.000000202 0.000003440 26 6 0.000000385 -0.000000774 -0.000002794 27 6 -0.000000413 0.000000474 -0.000001738 28 6 0.000000327 -0.000000415 -0.000002943 29 6 -0.000000888 0.000000981 -0.000002368 30 6 -0.000000386 0.000000453 -0.000002731 31 6 -0.000000157 0.000001023 -0.000003341 32 1 0.000000513 -0.000000730 -0.000000562 33 1 0.000000573 -0.000000842 0.000000860 34 1 0.000000977 -0.000001312 0.000001141 35 1 -0.000000749 0.000001056 -0.000001317 36 1 -0.000000577 0.000000838 -0.000000884 37 1 -0.000000214 0.000000359 -0.000002090 38 1 -0.000000632 0.000000786 0.000001286 39 1 -0.000001214 0.000001617 0.000001320 40 1 0.000000477 -0.000000680 0.000001982 41 1 -0.000001454 0.000002009 0.000002280 42 1 0.000001076 -0.000001534 0.000003052 43 1 0.000001513 -0.000002132 -0.000002198 44 1 -0.000000615 0.000000770 0.000004223 45 1 0.000001109 -0.000001395 -0.000003084 46 1 -0.000000630 0.000000927 -0.000001451 47 1 0.000000638 -0.000000727 -0.000003566 48 1 -0.000001107 0.000001637 -0.000002013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004292 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000060 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 1.91D-11 DEPred=-7.34D-12 R=-2.60D+00 Trust test=-2.60D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-5.53973245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190241D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53369 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.200014D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632877 2.627166 2 9 0 -3.562650 -1.018322 1.751360 3 9 0 -6.953602 -0.906273 -1.480921 4 8 0 -0.769905 0.275742 -1.203468 5 7 0 -2.138965 1.986193 0.764106 6 7 0 1.556371 -1.068360 0.257616 7 7 0 -1.855404 2.696734 -0.349215 8 7 0 -3.726602 3.486133 0.631573 9 7 0 8.613743 0.927692 -1.745988 10 6 0 -1.497856 -0.216095 -0.101689 11 6 0 -0.873054 -1.582463 0.305145 12 6 0 -1.381984 0.793751 1.068201 13 6 0 -2.971750 -0.418642 -0.466331 14 6 0 -0.802261 -2.536163 -0.888782 15 6 0 0.489353 -1.405855 0.914315 16 6 0 -3.934342 -0.803540 0.467688 17 6 0 -3.417772 -0.208095 -1.772176 18 6 0 2.655963 -0.964134 1.077937 19 6 0 -5.274485 -0.974068 0.158740 20 6 0 -4.752319 -0.368033 -2.134235 21 6 0 -3.261124 2.458864 1.325357 22 6 0 2.411912 -1.233548 2.402327 23 6 0 -5.660329 -0.748629 -1.156094 24 6 0 3.943110 -0.572113 0.491567 25 6 0 -2.836298 3.584668 -0.383279 26 6 0 5.139618 -0.645003 1.221764 27 6 0 3.982995 -0.109340 -0.832970 28 6 0 6.342538 -0.258808 0.652485 29 6 0 5.180530 0.278014 -1.414100 30 6 0 6.367951 0.206237 -0.671346 31 6 0 7.605690 0.603688 -1.263635 32 1 0 -1.531012 -2.008838 1.069242 33 1 0 -0.331497 1.063798 1.198763 34 1 0 -1.765608 0.383489 2.000932 35 1 0 -0.133804 -2.135163 -1.652088 36 1 0 -1.794011 -2.674796 -1.327285 37 1 0 -0.424434 -3.511180 -0.570305 38 1 0 -0.985484 1.225384 -1.277925 39 1 0 -2.686364 0.083351 -2.517768 40 1 0 -5.988712 -1.269688 0.918499 41 1 0 -5.088753 -0.202637 -3.151991 42 1 0 -3.687240 2.035978 2.224052 43 1 0 3.095209 -1.209184 3.239887 44 1 0 -2.900760 4.328111 -1.165688 45 1 0 5.137242 -1.017360 2.241167 46 1 0 3.057552 -0.056043 -1.396284 47 1 0 7.264162 -0.319529 1.222261 48 1 0 5.204198 0.637771 -2.437806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454876 0.000000 3 F 8.771110 4.686017 0.000000 4 O 4.545638 4.266736 6.301765 0.000000 5 N 4.998332 3.468236 6.048738 2.944710 0.000000 6 N 2.562172 5.332743 8.687257 3.058258 4.821031 7 N 5.869782 4.596602 6.344607 2.787339 1.350837 8 N 7.094558 4.644450 5.845458 4.734558 2.188144 9 N 9.345233 12.817291 15.677242 9.421902 11.092418 10 C 3.815776 2.888033 5.669549 1.409160 2.451672 11 C 2.840281 3.105434 6.373408 2.395721 3.814247 12 C 3.593727 2.916439 6.358540 2.409036 1.444788 13 C 4.998377 2.372116 4.137913 2.423563 2.826789 14 C 3.952749 4.110224 6.391101 2.829643 4.997051 15 C 1.749184 4.155665 7.834815 2.983036 4.293787 16 C 5.235003 1.353551 3.594936 3.737816 3.330743 17 C 6.233246 3.618393 3.615851 2.751131 3.589286 18 C 2.536737 6.255205 9.944589 4.298683 5.638640 19 C 6.554720 2.338541 2.347876 4.869175 4.354434 20 C 7.394370 4.115342 2.358425 4.140095 4.557672 21 C 5.883986 3.516137 5.730073 4.167391 1.340768 22 C 1.712529 6.013773 10.143943 5.040206 5.810420 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623819 11.078840 5.079814 6.603851 25 C 7.016562 5.125602 6.190764 3.986437 2.087555 26 C 4.702765 8.726357 12.394303 6.453835 7.753091 27 C 4.966845 8.027563 10.984721 4.782846 6.664856 28 C 6.077140 9.994856 13.481765 7.370018 8.774303 29 C 6.285552 9.388494 12.191971 5.954162 7.825438 30 C 6.759513 10.294945 13.392418 7.158001 8.808882 31 C 8.184060 11.681307 14.638995 8.382229 10.048948 32 H 2.797434 2.360923 6.092903 3.311163 4.052529 33 H 3.241570 3.883418 7.410409 2.565921 2.075255 34 H 3.293310 2.292754 6.379817 3.357263 2.058590 35 H 4.400736 4.958607 6.931747 2.533446 5.181143 36 H 4.822410 3.917913 5.456433 3.125667 5.120325 37 H 3.893467 4.631724 7.088356 3.855000 5.911124 38 H 5.145146 4.566462 6.340631 0.976646 2.465612 39 H 6.426965 4.495221 4.501525 2.331783 3.832904 40 H 6.972904 2.577328 2.611571 5.841836 5.044319 41 H 8.347076 5.199730 2.601007 4.762146 5.369175 42 H 5.780771 3.093172 5.749155 4.832926 2.128632 43 H 2.449399 6.824897 11.106592 6.073509 6.613358 44 H 7.958250 6.126306 6.627494 4.578610 3.128740 45 H 4.435314 8.713670 12.651277 6.959312 8.009135 46 H 4.893348 7.393289 10.047550 3.846646 5.986803 47 H 6.780769 10.862233 14.484345 8.413367 9.692526 48 H 7.109454 9.856439 12.292754 6.111020 8.123579 6 7 8 9 10 6 N 0.000000 7 N 5.117068 0.000000 8 N 6.985202 2.255322 0.000000 9 N 7.602970 10.709040 12.825074 0.000000 10 C 3.191201 2.945111 4.383089 10.308075 0.000000 11 C 2.483680 4.439000 5.825800 10.025335 1.556552 12 C 3.571895 2.419616 3.596776 10.385190 1.549792 13 C 4.631427 3.311421 4.125828 11.733447 1.531780 14 C 3.005299 5.365021 6.865224 10.069470 2.546779 15 C 1.297568 4.891383 6.464191 8.861623 2.529188 16 C 5.501108 4.152256 4.297826 12.858926 2.570165 17 C 5.440791 3.592192 4.418224 12.085034 2.544930 18 C 1.375824 5.982571 7.793668 6.859205 4.382385 19 C 6.832222 5.042115 4.744777 14.146644 3.860734 20 C 6.783139 4.579433 4.853491 13.434331 3.840033 21 C 6.065446 2.199277 1.324117 12.360830 3.507275 22 C 2.314955 6.420910 7.943067 7.768023 4.753061 23 C 7.360813 5.196059 4.986808 14.384268 4.326840 24 C 2.448983 6.709325 8.678332 5.391741 5.484780 25 C 6.430938 1.323533 1.353615 11.833002 4.039371 26 C 3.734765 7.909837 9.799208 4.832231 6.781708 27 C 2.828003 6.495766 8.631929 4.832481 5.530451 28 C 4.870184 8.771824 10.743026 3.509818 7.876699 29 C 4.212112 7.515887 9.685753 3.509870 6.824031 30 C 5.063484 8.598251 10.693704 2.592090 7.897708 31 C 6.457879 9.732898 11.845722 1.163535 9.213941 32 H 3.327938 4.925410 5.933538 10.929995 2.141520 33 H 2.999316 2.717538 4.209056 9.418461 2.165570 34 H 4.022756 3.298842 3.917530 11.048371 2.202772 35 H 2.764368 5.292317 7.051402 9.268736 2.819078 36 H 4.039506 5.460194 6.747523 11.021550 2.763151 37 H 3.252140 6.374540 7.830148 10.137774 3.497059 38 H 3.752356 1.945286 4.033720 9.615241 1.929745 39 H 5.199038 3.496125 4.751775 11.357860 2.709179 40 H 7.576647 5.867183 5.274211 15.005322 4.724260 41 H 7.518815 5.168796 5.456907 13.820742 4.711589 42 H 6.403066 3.227062 2.154179 12.973192 3.908236 43 H 3.358837 7.255785 8.682534 7.738178 5.766160 44 H 7.142388 2.102567 2.149672 12.020124 4.873401 45 H 4.093863 8.330767 10.071742 5.636194 7.082057 46 H 2.452288 5.728112 7.917320 5.653432 4.738495 47 H 5.836965 9.733132 11.645980 3.491050 8.862082 48 H 4.845908 7.644575 9.863744 3.491084 7.148710 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905661 3.060889 0.000000 15 C 1.502808 2.892032 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395393 3.827784 4.486796 17 C 3.560862 3.635363 1.395886 3.611258 4.890551 18 C 3.665174 4.404006 5.861184 4.277683 2.217226 19 C 4.445691 4.370797 2.449857 4.851621 5.829165 20 C 4.740687 4.792128 2.440265 4.674922 6.151898 21 C 4.803752 2.523866 3.402047 5.991553 5.401026 22 C 3.912916 4.503718 6.154436 4.781120 2.437232 23 C 5.074298 5.062673 2.795197 5.183393 6.522050 24 C 4.924530 5.527632 6.982579 5.318026 3.578027 25 C 5.570233 3.465695 4.006462 6.469730 6.135880 26 C 6.153962 6.680187 8.288256 6.583070 4.722117 27 C 5.200635 5.763074 6.971267 5.365748 4.115760 28 C 7.344214 7.806981 9.382604 7.655717 5.970264 29 C 6.562245 7.035225 8.236702 6.632445 5.501279 30 C 7.522309 7.964464 9.362826 7.679842 6.298498 31 C 8.895472 9.287188 10.656598 8.982918 7.708695 32 H 1.094783 2.806548 2.638642 2.154765 2.114112 33 H 2.845089 1.092472 3.455590 4.187981 2.617993 34 H 2.745416 1.088793 2.861044 4.219343 3.076904 35 H 2.163962 4.187656 3.522273 1.090995 2.739825 36 H 2.169373 4.235437 2.686734 1.093193 3.442198 37 H 2.165092 4.704682 4.007920 1.093087 2.733404 38 H 3.225330 2.418228 2.703101 3.786058 3.728871 39 H 3.745913 3.881397 2.131158 3.614594 4.907352 40 H 5.161782 5.049964 3.426966 5.636445 6.479498 41 H 5.623863 5.704643 3.426534 5.379728 7.006986 42 H 4.969403 2.862399 3.711502 6.238375 5.568264 43 H 4.949662 5.364068 7.153250 5.830699 3.498206 44 H 6.419488 4.448443 4.798521 7.183219 6.978370 45 H 6.339652 6.867044 8.569992 6.883389 4.849159 46 H 4.546920 5.148331 6.111364 4.615919 3.708976 47 H 8.285552 8.718885 10.374731 8.627696 6.868257 48 H 7.027532 7.462856 8.476370 6.967846 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620447 6.751666 0.000000 19 C 1.385825 2.786133 7.983547 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439782 4.090467 6.840326 4.147245 4.709966 22 C 6.648509 7.243151 1.373373 8.011348 8.523832 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880887 7.709709 1.467739 9.232356 9.085536 25 C 4.602849 4.080711 7.279539 5.198136 4.728724 26 C 9.106620 9.076535 2.508201 10.473387 10.449395 27 C 8.053437 7.460777 2.478558 9.350517 8.835491 28 C 10.292966 10.057097 3.777477 11.649489 11.440000 29 C 9.369727 8.619473 3.758539 10.646542 9.979852 30 C 10.414139 9.856159 4.267155 11.731516 11.230771 31 C 11.753727 11.065004 5.695684 13.054170 12.426687 32 H 2.755105 3.856967 4.315350 3.989154 4.830251 33 H 4.123338 4.468700 3.612759 5.446804 5.718626 34 H 2.909171 4.161245 4.713630 4.189134 5.156048 35 H 4.550908 3.809522 4.075187 5.572597 4.968490 36 H 3.362223 2.986493 5.339824 4.149029 3.837175 37 H 4.552823 4.616810 4.323540 5.521905 5.572776 38 H 3.982394 2.866212 4.858416 5.029625 4.178671 39 H 3.355141 1.084345 6.524322 3.870426 2.149189 40 H 2.154289 3.869942 8.651543 1.083857 3.414797 41 H 3.846535 2.167049 8.857359 3.404489 1.084607 42 H 3.347945 4.591113 7.109887 3.980608 5.090023 43 H 7.567312 8.279002 2.219688 8.921912 9.548424 44 H 5.483617 4.605680 7.994929 5.958337 5.140051 45 H 9.245788 9.484203 2.740928 10.618024 10.833706 46 H 7.274594 6.488006 2.666022 8.525474 7.850859 47 H 11.234328 11.094267 4.655302 12.600680 12.476546 48 H 9.697020 8.688896 4.628180 10.915258 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853985 0.000000 23 C 4.711878 8.835077 0.000000 24 C 7.860217 2.536350 9.745357 0.000000 25 C 2.089820 7.649739 5.229709 8.000284 0.000000 26 C 8.956405 3.029934 11.059106 1.403614 9.169598 27 C 7.983189 3.768195 9.669891 1.403619 7.768569 28 C 10.003441 4.411563 12.148239 2.425142 10.004807 29 C 9.139051 4.951281 10.892419 2.426003 8.733045 30 C 10.088619 5.212552 12.075855 2.799652 9.808923 31 C 11.323966 6.617405 13.335201 4.228207 10.894787 32 H 4.797837 4.233773 4.857109 5.688928 5.924601 33 H 3.247299 3.775269 6.101369 4.631263 3.889945 34 H 2.645780 4.497511 5.139781 5.981707 4.132600 35 H 6.304792 4.871535 5.719351 4.864114 6.452118 36 H 5.961828 5.803187 4.322944 6.375268 6.415481 37 H 6.876174 4.697766 5.948902 5.370394 7.496875 38 H 3.671116 5.579686 5.075998 5.536527 3.129238 39 H 4.554450 7.206522 3.375028 7.309969 4.103382 40 H 4.637604 8.530741 2.164087 9.965439 5.932716 41 H 5.520005 9.390059 2.146722 9.746106 5.204133 42 H 1.080769 6.922517 4.803385 8.247781 3.149717 43 H 7.584390 1.081201 9.807966 2.945855 8.443407 44 H 3.135163 8.478636 5.778287 8.578883 1.081215 45 H 9.135393 2.738638 11.322595 2.164555 9.573073 46 H 7.325145 4.028997 8.748647 2.148144 7.001316 47 H 10.886310 5.076644 13.148504 3.409853 10.947136 48 H 9.441369 5.892842 11.027368 3.411068 8.806524 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717231 2.451728 2.451552 1.428555 32 H 6.810332 6.134393 8.076453 7.512754 8.386288 33 H 5.731809 4.911113 6.825720 6.150362 7.008232 34 H 7.024746 6.428088 8.244568 7.740956 8.563135 35 H 6.187777 4.660788 7.125642 5.841421 6.979744 36 H 7.661130 6.340323 8.715498 7.574354 8.680335 37 H 6.510389 5.573772 7.606909 6.818035 7.743765 38 H 6.874858 5.163841 7.721996 6.239854 7.448463 39 H 8.704056 6.881571 9.575419 7.946319 9.241482 40 H 11.149975 10.190633 12.375475 11.514703 12.545641 41 H 11.133059 9.363929 12.047889 10.426383 11.729316 42 H 9.279315 8.531136 10.408282 9.744944 10.622531 43 H 2.927581 4.311146 4.259461 5.312242 5.292637 44 H 9.750870 8.196814 10.477793 9.042801 10.155945 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323103 3.301016 0.000000 34 H 9.926083 2.578044 1.778474 0.000000 35 H 8.219000 3.061664 4.289497 4.727679 0.000000 36 H 9.955244 2.501202 4.743095 4.520059 1.775665 37 H 9.049626 2.483881 4.905983 4.855765 1.774300 38 H 8.613650 4.033235 2.566670 3.473944 3.486923 39 H 10.381232 4.310305 4.507691 4.621311 3.490955 40 H 13.895288 4.521079 6.125993 4.662538 6.452668 41 H 12.859430 5.808502 6.569963 6.159501 5.525929 42 H 11.905700 4.726885 3.641067 2.544243 6.711915 43 H 6.626662 5.172336 4.590745 5.262999 5.934254 44 H 11.147484 6.857700 4.779904 5.184216 7.047450 45 H 4.583085 6.842664 5.943478 7.047655 6.647620 46 H 4.597652 5.563016 4.412931 5.915838 3.817450 47 H 2.673696 8.957246 7.720633 9.090507 8.141763 48 H 2.673388 8.041579 6.637021 8.267119 6.066365 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983409 4.821881 0.000000 39 H 3.133834 4.672214 2.394669 0.000000 40 H 4.961189 6.180778 6.006826 4.954205 0.000000 41 H 4.505158 6.274347 4.731616 2.501101 4.303187 42 H 6.195781 7.016075 4.496710 5.224879 4.234226 43 H 6.849200 5.674913 6.556660 8.261223 9.376040 44 H 7.091665 8.242643 3.647985 4.460053 6.724183 45 H 7.970145 6.712359 7.409567 9.223223 11.207140 46 H 5.513645 4.974378 4.242900 5.854034 9.416265 47 H 9.700409 8.515541 8.757530 10.637814 13.290363 48 H 7.821846 7.237600 6.324775 7.910420 11.839951 41 42 43 44 45 41 H 0.000000 42 H 5.989781 0.000000 43 H 10.432951 7.587135 0.000000 44 H 5.409288 4.166865 9.274824 0.000000 45 H 11.589690 9.337808 2.281258 10.236709 0.000000 46 H 8.334643 7.935717 4.777576 7.401044 4.298872 47 H 13.105047 11.246564 4.716192 11.429282 2.459456 48 H 10.351869 10.136350 6.332083 8.995957 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628040 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1768243397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1225654051 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3567. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3567. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001215 -0.000001821 -0.000001604 2 9 0.000000780 -0.000001174 0.000000905 3 9 -0.000000769 0.000000859 0.000002676 4 8 -0.000000647 0.000000778 0.000000413 5 7 0.000000237 -0.000000754 0.000002362 6 7 0.000000318 -0.000000128 -0.000001408 7 7 -0.000000015 0.000000057 0.000002586 8 7 0.000000301 -0.000000421 0.000003899 9 7 -0.000000833 0.000001224 -0.000003395 10 6 0.000000034 -0.000000137 0.000000766 11 6 0.000000066 0.000000029 -0.000000555 12 6 0.000000519 -0.000000611 0.000001118 13 6 -0.000000250 0.000000335 0.000000990 14 6 -0.000000352 0.000000381 -0.000001340 15 6 0.000000426 -0.000000607 -0.000000848 16 6 0.000000223 -0.000000431 0.000001527 17 6 -0.000000798 0.000001101 0.000001573 18 6 0.000000261 -0.000000796 -0.000001894 19 6 0.000000234 -0.000000168 0.000001965 20 6 -0.000001048 0.000001307 0.000002001 21 6 0.000000883 -0.000000828 0.000003105 22 6 0.000001255 -0.000001523 -0.000001825 23 6 -0.000000429 0.000000776 0.000002060 24 6 0.000000361 -0.000000317 -0.000002163 25 6 -0.000000553 0.000000280 0.000004066 26 6 0.000000722 -0.000000750 -0.000002840 27 6 -0.000000381 0.000000677 -0.000002056 28 6 0.000000244 -0.000000434 -0.000003035 29 6 -0.000000598 0.000000946 -0.000002133 30 6 -0.000000339 0.000000505 -0.000002896 31 6 -0.000000672 0.000000907 -0.000003087 32 1 0.000000561 -0.000000736 -0.000000580 33 1 0.000000546 -0.000000754 0.000000908 34 1 0.000000888 -0.000001395 0.000001060 35 1 -0.000000728 0.000001088 -0.000001306 36 1 -0.000000576 0.000000838 -0.000000894 37 1 -0.000000228 0.000000366 -0.000002075 38 1 -0.000000586 0.000000858 0.000001297 39 1 -0.000001117 0.000001617 0.000001363 40 1 0.000000438 -0.000000687 0.000002002 41 1 -0.000001479 0.000002001 0.000002258 42 1 0.000000987 -0.000001457 0.000003077 43 1 0.000001580 -0.000002076 -0.000002234 44 1 -0.000000534 0.000000659 0.000004230 45 1 0.000001037 -0.000001449 -0.000003007 46 1 -0.000000623 0.000000944 -0.000001432 47 1 0.000000580 -0.000000736 -0.000003595 48 1 -0.000001143 0.000001661 -0.000002007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004230 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000053 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= -3.32D-11 DEPred=-3.20D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-4.12444548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190247D-03 Quartic linear search produced a step of -0.21194. Iteration 1 RMS(Cart)= 0.00001483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 -0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 -0.00000 -0.00000 -0.00000 2.73025 R9 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 0.00000 2.50222 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 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2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 -0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 -0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 0.00000 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0.00000 -3.13173 D102 0.02244 0.00000 0.00000 -0.00000 0.00000 0.02244 D103 0.00783 0.00000 0.00000 -0.00000 0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 -0.00000 -0.00000 -0.00000 -0.00000 3.13345 D106 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 -0.00000 0.00000 -0.00000 -0.00616 D108 3.13905 0.00000 -0.00000 0.00000 0.00000 3.13906 D109 -0.00425 0.00000 -0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 -0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 -0.00000 0.00000 0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 0.00000 -0.00000 0.00000 0.00000 3.13429 D120 -0.00455 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.000043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632900 2.627161 2 9 0 -3.562647 -1.018312 1.751365 3 9 0 -6.953609 -0.906262 -1.480906 4 8 0 -0.769907 0.275728 -1.203479 5 7 0 -2.138952 1.986192 0.764095 6 7 0 1.556368 -1.068365 0.257615 7 7 0 -1.855395 2.696726 -0.349232 8 7 0 -3.726579 3.486143 0.631567 9 7 0 8.613733 0.927729 -1.745972 10 6 0 -1.497855 -0.216102 -0.101695 11 6 0 -0.873057 -1.582470 0.305143 12 6 0 -1.381975 0.793747 1.068191 13 6 0 -2.971751 -0.418644 -0.466331 14 6 0 -0.802266 -2.536174 -0.888782 15 6 0 0.489351 -1.405865 0.914312 16 6 0 -3.934342 -0.803534 0.467694 17 6 0 -3.417776 -0.208102 -1.772176 18 6 0 2.655961 -0.964144 1.077935 19 6 0 -5.274486 -0.974057 0.158750 20 6 0 -4.752325 -0.368035 -2.134230 21 6 0 -3.261102 2.458875 1.325353 22 6 0 2.411911 -1.233569 2.402323 23 6 0 -5.660335 -0.748622 -1.156083 24 6 0 3.943106 -0.572115 0.491568 25 6 0 -2.836282 3.584667 -0.383291 26 6 0 5.139615 -0.645009 1.221764 27 6 0 3.982989 -0.109330 -0.832965 28 6 0 6.342533 -0.258805 0.652489 29 6 0 5.180523 0.278034 -1.414091 30 6 0 6.367944 0.206254 -0.671338 31 6 0 7.605681 0.603716 -1.263623 32 1 0 -1.531016 -2.008842 1.069241 33 1 0 -0.331486 1.063791 1.198749 34 1 0 -1.765598 0.383490 2.000924 35 1 0 -0.133808 -2.135179 -1.652088 36 1 0 -1.794016 -2.674805 -1.327285 37 1 0 -0.424443 -3.511192 -0.570302 38 1 0 -0.985482 1.225371 -1.277939 39 1 0 -2.686369 0.083337 -2.517771 40 1 0 -5.988713 -1.269670 0.918513 41 1 0 -5.088762 -0.202643 -3.151986 42 1 0 -3.687215 2.035997 2.224054 43 1 0 3.095209 -1.209210 3.239883 44 1 0 -2.900745 4.328106 -1.165704 45 1 0 5.137240 -1.017375 2.241164 46 1 0 3.057545 -0.056029 -1.396278 47 1 0 7.264157 -0.319527 1.222264 48 1 0 5.204190 0.637801 -2.437794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454875 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545647 4.266736 6.301764 0.000000 5 N 4.998343 3.468235 6.048739 2.944710 0.000000 6 N 2.562172 5.332739 8.687257 3.058257 4.821020 7 N 5.869794 4.596599 6.344604 2.787338 1.350837 8 N 7.094568 4.644452 5.845467 4.734561 2.188144 9 N 9.345232 12.817280 15.677242 9.421895 11.092386 10 C 3.815782 2.888033 5.669550 1.409160 2.451672 11 C 2.840280 3.105435 6.373409 2.395721 3.814247 12 C 3.593737 2.916439 6.358540 2.409036 1.444788 13 C 4.998380 2.372116 4.137913 2.423563 2.826789 14 C 3.952744 4.110229 6.391107 2.829642 4.997052 15 C 1.749184 4.155663 7.834815 2.983039 4.293785 16 C 5.235003 1.353551 3.594936 3.737816 3.330743 17 C 6.233249 3.618393 3.615851 2.751130 3.589288 18 C 2.536737 6.255199 9.944589 4.298686 5.638632 19 C 6.554719 2.338541 2.347876 4.869175 4.354434 20 C 7.394371 4.115342 2.358425 4.140094 4.557674 21 C 5.883994 3.516140 5.730081 4.167394 1.340768 22 C 1.712529 6.013769 10.143942 5.040214 5.810422 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623812 11.078840 5.079814 6.603835 25 C 7.016573 5.125600 6.190766 3.986438 2.087555 26 C 4.702764 8.726350 12.394303 6.453837 7.753078 27 C 4.966845 8.027554 10.984721 4.782841 6.664831 28 C 6.077139 9.994847 13.481765 7.370017 8.774284 29 C 6.285551 9.388484 12.191972 5.954157 7.825408 30 C 6.759512 10.294935 13.392418 7.157997 8.808855 31 C 8.184059 11.681296 14.638995 8.382224 10.048918 32 H 2.797433 2.360924 6.092901 3.311163 4.052529 33 H 3.241583 3.883418 7.410409 2.565921 2.075255 34 H 3.293317 2.292752 6.379817 3.357263 2.058590 35 H 4.400732 4.958611 6.931755 2.533445 5.181143 36 H 4.822406 3.917921 5.456440 3.125663 5.120326 37 H 3.893457 4.631729 7.088362 3.854999 5.911124 38 H 5.145157 4.566461 6.340630 0.976646 2.465612 39 H 6.426969 4.495221 4.501525 2.331781 3.832906 40 H 6.972902 2.577328 2.611570 5.841835 5.044318 41 H 8.347077 5.199730 2.601008 4.762145 5.369178 42 H 5.780777 3.093179 5.749169 4.832930 2.128633 43 H 2.449399 6.824893 11.106591 6.073518 6.613362 44 H 7.958262 6.126303 6.627493 4.578609 3.128740 45 H 4.435313 8.713663 12.651276 6.959315 8.009127 46 H 4.893348 7.393280 10.047551 3.846639 5.986775 47 H 6.780769 10.862225 14.484345 8.413367 9.692509 48 H 7.109454 9.856428 12.292755 6.111012 8.123545 6 7 8 9 10 6 N 0.000000 7 N 5.117059 0.000000 8 N 6.985192 2.255322 0.000000 9 N 7.602970 10.709009 12.825033 0.000000 10 C 3.191197 2.945110 4.383092 10.308066 0.000000 11 C 2.483680 4.438999 5.825803 10.025336 1.556552 12 C 3.571884 2.419615 3.596776 10.385165 1.549792 13 C 4.631425 3.311419 4.125834 11.733441 1.531780 14 C 3.005303 5.365019 6.865229 10.069481 2.546780 15 C 1.297568 4.891383 6.464190 8.861623 2.529189 16 C 5.501106 4.152253 4.297831 12.858918 2.570165 17 C 5.440792 3.592190 4.418233 12.085033 2.544930 18 C 1.375824 5.982566 7.793658 6.859205 4.382383 19 C 6.832221 5.042111 4.744782 14.146639 3.860734 20 C 6.783140 4.579431 4.853502 13.434332 3.840033 21 C 6.065435 2.199277 1.324117 12.360791 3.507278 22 C 2.314956 6.420916 7.943067 7.768022 4.753064 23 C 7.360813 5.196056 4.986817 14.384267 4.326840 24 C 2.448983 6.709312 8.678313 5.391741 5.484776 25 C 6.430928 1.323533 1.353615 11.832965 4.039372 26 C 3.734765 7.909827 9.799190 4.832231 6.781704 27 C 2.828003 6.495742 8.631901 4.832480 5.530444 28 C 4.870184 8.771809 10.743002 3.509818 7.876694 29 C 4.212112 7.515858 9.685718 3.509869 6.824023 30 C 5.063484 8.598227 10.693672 2.592090 7.897701 31 C 6.457880 9.732870 11.845685 1.163535 9.213933 32 H 3.327939 4.925409 5.933541 10.929996 2.141520 33 H 2.999302 2.717539 4.209054 9.418431 2.165570 34 H 4.022744 3.298842 3.917530 11.048346 2.202772 35 H 2.764372 5.292315 7.051407 9.268748 2.819078 36 H 4.039509 5.460192 6.747531 11.021561 2.763151 37 H 3.252147 6.374538 7.830152 10.137793 3.497059 38 H 3.752352 1.945284 4.033722 9.615227 1.929745 39 H 5.199038 3.496124 4.751784 11.357860 2.709179 40 H 7.576646 5.867179 5.274215 15.005315 4.724260 41 H 7.518817 5.168795 5.456919 13.820745 4.711589 42 H 6.403054 3.227062 2.154179 12.973152 3.908241 43 H 3.358837 7.255794 8.682536 7.738176 5.766164 44 H 7.142380 2.102567 2.149672 12.020086 4.873401 45 H 4.093862 8.330764 10.071730 5.636194 7.082056 46 H 2.452289 5.728084 7.917290 5.653431 4.738486 47 H 5.836965 9.733119 11.645957 3.491050 8.862078 48 H 4.845909 7.644540 9.863704 3.491083 7.148700 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060892 0.000000 15 C 1.502808 2.892029 3.854868 2.489382 0.000000 16 C 3.163010 3.070258 1.395394 3.827789 4.486795 17 C 3.560862 3.635364 1.395886 3.611260 4.890552 18 C 3.665174 4.403998 5.861183 4.277685 2.217225 19 C 4.445692 4.370796 2.449857 4.851627 5.829164 20 C 4.740687 4.792129 2.440265 4.674926 6.151899 21 C 4.803754 2.523866 3.402053 5.991559 5.401024 22 C 3.912916 4.503720 6.154437 4.781118 2.437232 23 C 5.074299 5.062673 2.795197 5.183398 6.522050 24 C 4.924530 5.527618 6.982576 5.318031 3.578027 25 C 5.570233 3.465695 4.006463 6.469732 6.135879 26 C 6.153962 6.680175 8.288254 6.583074 4.722117 27 C 5.200636 5.763053 6.971263 5.365758 4.115761 28 C 7.344214 7.806965 9.382601 7.655723 5.970264 29 C 6.562246 7.035202 8.236697 6.632457 5.501279 30 C 7.522310 7.964443 9.362822 7.679851 6.298498 31 C 8.895473 9.287165 10.656593 8.982928 7.708695 32 H 1.094783 2.806549 2.638641 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187978 2.617991 34 H 2.745415 1.088793 2.861044 4.219342 3.076900 35 H 2.163962 4.187654 3.522277 1.090995 2.739824 36 H 2.169374 4.235438 2.686738 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733404 38 H 3.225330 2.418228 2.703101 3.786057 3.728873 39 H 3.745912 3.881398 2.131158 3.614593 4.907353 40 H 5.161783 5.049963 3.426966 5.636451 6.479497 41 H 5.623863 5.704643 3.426534 5.379731 7.006987 42 H 4.969407 2.862400 3.711512 6.238383 5.568261 43 H 4.949662 5.364071 7.153252 5.830696 3.498206 44 H 6.419487 4.448442 4.798521 7.183219 6.978369 45 H 6.339651 6.867037 8.569991 6.883389 4.849158 46 H 4.546921 5.148308 6.111359 4.615931 3.708977 47 H 8.285553 8.718871 10.374728 8.627701 6.868257 48 H 7.027534 7.462829 8.476364 6.967860 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620444 6.751667 0.000000 19 C 1.385825 2.786133 7.983545 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439788 4.090476 6.840315 4.147252 4.709976 22 C 6.648507 7.243154 1.373373 8.011346 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880883 7.709710 1.467739 9.232353 9.085537 25 C 4.602849 4.080714 7.279532 5.198136 4.728727 26 C 9.106615 9.076536 2.508201 10.473384 10.449396 27 C 8.053432 7.460777 2.478558 9.350513 8.835493 28 C 10.292961 10.057098 3.777476 11.649486 11.440001 29 C 9.369721 8.619472 3.758539 10.646538 9.979853 30 C 10.414133 9.856158 4.267155 11.731512 11.230773 31 C 11.753720 11.065003 5.695684 13.054165 12.426688 32 H 2.755104 3.856965 4.315350 3.989153 4.830248 33 H 4.123338 4.468701 3.612749 5.446804 5.718626 34 H 2.909171 4.161245 4.713619 4.189133 5.156048 35 H 4.550914 3.809527 4.075188 5.572604 4.968497 36 H 3.362231 2.986495 5.339826 4.149038 3.837178 37 H 4.552827 4.616812 4.323543 5.521910 5.572779 38 H 3.982394 2.866211 4.858418 5.029624 4.178670 39 H 3.355141 1.084345 6.524324 3.870426 2.149189 40 H 2.154289 3.869942 8.651540 1.083857 3.414797 41 H 3.846535 2.167049 8.857361 3.404489 1.084607 42 H 3.347956 4.591125 7.109874 3.980620 5.090036 43 H 7.567311 8.279005 2.219687 8.921909 9.548426 44 H 5.483616 4.605682 7.994923 5.958336 5.140052 45 H 9.245784 9.484204 2.740927 10.618021 10.833707 46 H 7.274589 6.488006 2.666022 8.525470 7.850860 47 H 11.234323 11.094268 4.655302 12.600676 12.476548 48 H 9.697013 8.688895 4.628180 10.915254 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711886 8.835076 0.000000 24 C 7.860198 2.536349 9.745357 0.000000 25 C 2.089819 7.649744 5.229711 8.000270 0.000000 26 C 8.956387 3.029933 11.059105 1.403614 9.169585 27 C 7.983161 3.768195 9.669891 1.403619 7.768544 28 C 10.003417 4.411562 12.148238 2.425141 10.004787 29 C 9.139018 4.951280 10.892418 2.426003 8.733014 30 C 10.088588 5.212551 12.075854 2.799651 9.808895 31 C 11.323930 6.617403 13.335200 4.228206 10.894753 32 H 4.797841 4.233773 4.857107 5.688928 5.924602 33 H 3.247297 3.775272 6.101369 4.631245 3.889945 34 H 2.645780 4.497508 5.139781 5.981692 4.132600 35 H 6.304796 4.871533 5.719358 4.864119 6.452120 36 H 5.961836 5.803185 4.322951 6.375273 6.415484 37 H 6.876179 4.697762 5.948907 5.370402 7.496876 38 H 3.671118 5.579695 5.075996 5.536523 3.129238 39 H 4.554459 7.206526 3.375028 7.309971 4.103387 40 H 4.637610 8.530738 2.164087 9.965435 5.932715 41 H 5.520016 9.390062 2.146722 9.746109 5.204138 42 H 1.080769 6.922512 4.803398 8.247760 3.149717 43 H 7.584389 1.081201 9.807966 2.945854 8.443413 44 H 3.135163 8.478641 5.778287 8.578870 1.081215 45 H 9.135380 2.738637 11.322594 2.164555 9.573067 46 H 7.325116 4.028997 8.748646 2.148144 7.001287 47 H 10.886286 5.076643 13.148503 3.409853 10.947119 48 H 9.441332 5.892841 11.027368 3.411068 8.806485 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810332 6.134394 8.076453 7.512756 8.386289 33 H 5.731795 4.911086 6.825701 6.150332 7.008207 34 H 7.024732 6.428067 8.244551 7.740933 8.563113 35 H 6.187780 4.660798 7.125647 5.841434 6.979753 36 H 7.661133 6.340332 8.715504 7.574364 8.680344 37 H 6.510395 5.573788 7.606918 6.818053 7.743780 38 H 6.874856 5.163829 7.721991 6.239840 7.448452 39 H 8.704058 6.881572 9.575421 7.946320 9.241483 40 H 11.149971 10.190628 12.375470 11.514698 12.545635 41 H 11.133062 9.363933 12.047892 10.426387 11.729320 42 H 9.279294 8.531109 10.408255 9.744912 10.622498 43 H 2.927580 4.311146 4.259460 5.312241 5.292635 44 H 9.750859 8.196788 10.477775 9.042769 10.155917 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323074 3.301017 0.000000 34 H 9.926059 2.578045 1.778475 0.000000 35 H 8.219011 3.061664 4.289493 4.727678 0.000000 36 H 9.955253 2.501202 4.743094 4.520061 1.775665 37 H 9.049644 2.483880 4.905980 4.855764 1.774301 38 H 8.613637 4.033236 2.566671 3.473944 3.486922 39 H 10.381232 4.310302 4.507691 4.621311 3.490958 40 H 13.895282 4.521079 6.125993 4.662537 6.452675 41 H 12.859433 5.808499 6.569964 6.159501 5.525935 42 H 11.905663 4.726891 3.641064 2.544244 6.711921 43 H 6.626660 5.172335 4.590751 5.262999 5.934252 44 H 11.147451 6.857700 4.779904 5.184215 7.047450 45 H 4.583085 6.842664 5.943471 7.047646 6.647619 46 H 4.597651 5.563017 4.412901 5.915816 3.817465 47 H 2.673696 8.957247 7.720616 9.090491 8.141767 48 H 2.673387 8.041580 6.636988 8.267093 6.066380 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983407 4.821881 0.000000 39 H 3.133831 4.672213 2.394669 0.000000 40 H 4.961199 6.180784 6.006825 4.954205 0.000000 41 H 4.505160 6.274349 4.731615 2.501101 4.303187 42 H 6.195794 7.016082 4.496713 5.224890 4.234237 43 H 6.849198 5.674907 6.556671 8.261228 9.376036 44 H 7.091665 8.242643 3.647985 4.460057 6.724181 45 H 7.970145 6.712360 7.409569 9.223225 11.207136 46 H 5.513656 4.974397 4.242884 5.854035 9.416261 47 H 9.700414 8.515549 8.757526 10.637816 13.290357 48 H 7.821859 7.237622 6.324756 7.910420 11.839946 41 42 43 44 45 41 H 0.000000 42 H 5.989795 0.000000 43 H 10.432955 7.587130 0.000000 44 H 5.409290 4.166864 9.274833 0.000000 45 H 11.589693 9.337793 2.281256 10.236704 0.000000 46 H 8.334647 7.935690 4.777576 7.401015 4.298872 47 H 13.105050 11.246538 4.716190 11.429266 2.459456 48 H 10.351873 10.136313 6.332082 8.995917 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1770016763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1227427705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001211 -0.000001794 -0.000001384 2 9 0.000000790 -0.000001202 0.000000900 3 9 -0.000000777 0.000000864 0.000002654 4 8 -0.000000554 0.000000755 0.000000511 5 7 0.000000186 -0.000000692 0.000002445 6 7 0.000000242 -0.000000157 -0.000001317 7 7 -0.000000074 0.000000160 0.000002691 8 7 0.000000387 -0.000000493 0.000003924 9 7 -0.000000857 0.000001203 -0.000003385 10 6 -0.000000084 0.000000024 0.000000596 11 6 0.000000146 -0.000000168 -0.000000598 12 6 0.000000569 -0.000000619 0.000001150 13 6 -0.000000279 0.000000245 0.000001146 14 6 -0.000000383 0.000000480 -0.000001261 15 6 0.000000527 -0.000000595 -0.000001118 16 6 0.000000300 -0.000000359 0.000001445 17 6 -0.000000753 0.000001110 0.000001556 18 6 0.000000392 -0.000000756 -0.000001917 19 6 0.000000179 -0.000000188 0.000001919 20 6 -0.000001023 0.000001346 0.000001953 21 6 0.000000767 -0.000000924 0.000003111 22 6 0.000001193 -0.000001479 -0.000001939 23 6 -0.000000431 0.000000698 0.000002195 24 6 0.000000250 -0.000000276 -0.000002164 25 6 -0.000000487 0.000000375 0.000003819 26 6 0.000000618 -0.000000777 -0.000002830 27 6 -0.000000404 0.000000616 -0.000001903 28 6 0.000000265 -0.000000404 -0.000002998 29 6 -0.000000730 0.000000947 -0.000002234 30 6 -0.000000370 0.000000471 -0.000002810 31 6 -0.000000430 0.000000958 -0.000003198 32 1 0.000000528 -0.000000717 -0.000000576 33 1 0.000000573 -0.000000811 0.000000916 34 1 0.000000912 -0.000001368 0.000001085 35 1 -0.000000719 0.000001085 -0.000001313 36 1 -0.000000581 0.000000846 -0.000000896 37 1 -0.000000226 0.000000355 -0.000002083 38 1 -0.000000613 0.000000813 0.000001309 39 1 -0.000001159 0.000001634 0.000001336 40 1 0.000000442 -0.000000695 0.000001994 41 1 -0.000001470 0.000002010 0.000002271 42 1 0.000001005 -0.000001516 0.000003068 43 1 0.000001537 -0.000002096 -0.000002223 44 1 -0.000000551 0.000000693 0.000004243 45 1 0.000001071 -0.000001430 -0.000003049 46 1 -0.000000617 0.000000923 -0.000001443 47 1 0.000000606 -0.000000732 -0.000003580 48 1 -0.000001125 0.000001635 -0.000002019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004243 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000039 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= 7.28D-12 DEPred=-1.00D-11 R=-7.28D-01 Trust test=-7.28D-01 RLast= 3.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.94413417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 -0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 -0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 -0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 -0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 -0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 0.00000 0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 -0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12651 0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85312 0.00000 0.00000 -0.00000 -0.00000 -2.85312 D6 -0.76855 -0.00000 0.00000 -0.00000 -0.00000 -0.76855 D7 1.34125 -0.00000 0.00000 -0.00000 -0.00000 1.34125 D8 3.00616 0.00000 0.00000 -0.00000 -0.00000 3.00616 D9 0.01312 -0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01163 -0.00000 0.00000 -0.00000 -0.00000 -1.01164 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D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.285726D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761841 -1.632862 2.627168 2 9 0 -3.562652 -1.018337 1.751355 3 9 0 -6.953598 -0.906282 -1.480933 4 8 0 -0.769906 0.275752 -1.203461 5 7 0 -2.138976 1.986194 0.764113 6 7 0 1.556374 -1.068355 0.257617 7 7 0 -1.855413 2.696738 -0.349205 8 7 0 -3.726614 3.486132 0.631580 9 7 0 8.613751 0.927667 -1.745998 10 6 0 -1.497858 -0.216090 -0.101685 11 6 0 -0.873052 -1.582457 0.305147 12 6 0 -1.381993 0.793753 1.068208 13 6 0 -2.971750 -0.418641 -0.466331 14 6 0 -0.802256 -2.536155 -0.888782 15 6 0 0.489355 -1.405846 0.914316 16 6 0 -3.934342 -0.803549 0.467684 17 6 0 -3.417770 -0.208088 -1.772177 18 6 0 2.655966 -0.964127 1.077937 19 6 0 -5.274483 -0.974081 0.158732 20 6 0 -4.752316 -0.368029 -2.134239 21 6 0 -3.261136 2.458862 1.325362 22 6 0 2.411914 -1.233536 2.402328 23 6 0 -5.660327 -0.748635 -1.156102 24 6 0 3.943113 -0.572112 0.491565 25 6 0 -2.836307 3.584672 -0.383269 26 6 0 5.139621 -0.644996 1.221765 27 6 0 3.983000 -0.109352 -0.832976 28 6 0 6.342542 -0.258808 0.652484 29 6 0 5.180536 0.277995 -1.414108 30 6 0 6.367957 0.206224 -0.671352 31 6 0 7.605697 0.603668 -1.263643 32 1 0 -1.531009 -2.008835 1.069244 33 1 0 -0.331507 1.063802 1.198775 34 1 0 -1.765621 0.383487 2.000935 35 1 0 -0.133802 -2.135152 -1.652088 36 1 0 -1.794006 -2.674792 -1.327283 37 1 0 -0.424425 -3.511171 -0.570306 38 1 0 -0.985487 1.225393 -1.277916 39 1 0 -2.686362 0.083365 -2.517765 40 1 0 -5.988712 -1.269708 0.918487 41 1 0 -5.088749 -0.202628 -3.151995 42 1 0 -3.687255 2.035974 2.224056 43 1 0 3.095210 -1.209169 3.239888 44 1 0 -2.900768 4.328116 -1.165676 45 1 0 5.137243 -1.017343 2.241172 46 1 0 3.057558 -0.056060 -1.396292 47 1 0 7.264164 -0.319524 1.222262 48 1 0 5.204207 0.637742 -2.437818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454877 0.000000 3 F 8.771112 4.686017 0.000000 4 O 4.545632 4.266736 6.301765 0.000000 5 N 4.998328 3.468242 6.048738 2.944710 0.000000 6 N 2.562172 5.332746 8.687257 3.058259 4.821039 7 N 5.869775 4.596608 6.344608 2.787338 1.350837 8 N 7.094554 4.644461 5.845463 4.734558 2.188144 9 N 9.345233 12.817300 15.677244 9.421908 11.092442 10 C 3.815773 2.888033 5.669549 1.409160 2.451672 11 C 2.840281 3.105430 6.373409 2.395720 3.814247 12 C 3.593722 2.916442 6.358539 2.409036 1.444788 13 C 4.998377 2.372116 4.137913 2.423563 2.826789 14 C 3.952751 4.110216 6.391098 2.829645 4.997051 15 C 1.749184 4.155666 7.834816 2.983034 4.293789 16 C 5.235004 1.353551 3.594936 3.737817 3.330746 17 C 6.233247 3.618393 3.615851 2.751131 3.589283 18 C 2.536737 6.255209 9.944590 4.298682 5.638648 19 C 6.554722 2.338541 2.347876 4.869176 4.354436 20 C 7.394371 4.115342 2.358425 4.140096 4.557670 21 C 5.883983 3.516148 5.730075 4.167391 1.340768 22 C 1.712529 6.013777 10.143945 5.040202 5.810422 23 C 7.505946 3.595314 1.342728 4.996782 4.854526 24 C 3.975737 7.623824 11.078842 5.079816 6.603864 25 C 7.016556 5.125610 6.190768 3.986437 2.087556 26 C 4.702765 8.726362 12.394304 6.453836 7.753101 27 C 4.966845 8.027570 10.984722 4.782852 6.664878 28 C 6.077140 9.994862 13.481766 7.370020 8.774317 29 C 6.285552 9.388502 12.191973 5.954170 7.825462 30 C 6.759513 10.294952 13.392420 7.158006 8.808902 31 C 8.184061 11.681315 14.638997 8.382235 10.048971 32 H 2.797435 2.360919 6.092906 3.311163 4.052528 33 H 3.241561 3.883419 7.410409 2.565922 2.075255 34 H 3.293310 2.292754 6.379814 3.357263 2.058590 35 H 4.400739 4.958600 6.931742 2.533447 5.181143 36 H 4.822412 3.917903 5.456430 3.125671 5.120325 37 H 3.893471 4.631717 7.088356 3.855000 5.911124 38 H 5.145140 4.566464 6.340632 0.976646 2.465611 39 H 6.426964 4.495221 4.501525 2.331783 3.832898 40 H 6.972907 2.577328 2.611571 5.841836 5.044322 41 H 8.347077 5.199730 2.601008 4.762147 5.369172 42 H 5.780771 3.093184 5.749157 4.832927 2.128632 43 H 2.449399 6.824901 11.106594 6.073505 6.613359 44 H 7.958244 6.126314 6.627499 4.578609 3.128740 45 H 4.435313 8.713673 12.651278 6.959310 8.009138 46 H 4.893349 7.393297 10.047552 3.846656 5.986829 47 H 6.780769 10.862238 14.484347 8.413368 9.692537 48 H 7.109454 9.856448 12.292756 6.111030 8.123609 6 7 8 9 10 6 N 0.000000 7 N 5.117074 0.000000 8 N 6.985210 2.255322 0.000000 9 N 7.602970 10.709063 12.825101 0.000000 10 C 3.191204 2.945111 4.383090 10.308083 0.000000 11 C 2.483680 4.439000 5.825802 10.025335 1.556552 12 C 3.571904 2.419616 3.596776 10.385210 1.549792 13 C 4.631429 3.311422 4.125831 11.733453 1.531780 14 C 3.005296 5.365022 6.865225 10.069462 2.546779 15 C 1.297568 4.891383 6.464193 8.861623 2.529189 16 C 5.501110 4.152260 4.297834 12.858932 2.570164 17 C 5.440793 3.592189 4.418222 12.085037 2.544930 18 C 1.375824 5.982575 7.793675 6.859205 4.382387 19 C 6.832223 5.042118 4.744785 14.146649 3.860734 20 C 6.783140 4.579431 4.853491 13.434332 3.840033 21 C 6.065455 2.199277 1.324117 12.360856 3.507276 22 C 2.314955 6.420908 7.943068 7.768023 4.753061 23 C 7.360814 5.196061 4.986813 14.384271 4.326840 24 C 2.448982 6.709335 8.678344 5.391742 5.484785 25 C 6.430944 1.323533 1.353615 11.833027 4.039372 26 C 3.734765 7.909844 9.799217 4.832231 6.781711 27 C 2.828002 6.495787 8.631951 4.832481 5.530460 28 C 4.870184 8.771835 10.743040 3.509818 7.876704 29 C 4.212111 7.515911 9.685779 3.509870 6.824040 30 C 5.063484 8.598270 10.693726 2.592091 7.897715 31 C 6.457879 9.732920 11.845747 1.163535 9.213949 32 H 3.327938 4.925409 5.933540 10.929994 2.141520 33 H 2.999328 2.717538 4.209055 9.418485 2.165571 34 H 4.022767 3.298842 3.917529 11.048393 2.202772 35 H 2.764366 5.292317 7.051402 9.268730 2.819077 36 H 4.039504 5.460196 6.747526 11.021544 2.763152 37 H 3.252134 6.374540 7.830149 10.137759 3.497060 38 H 3.752359 1.945284 4.033720 9.615254 1.929745 39 H 5.199039 3.496118 4.751770 11.357861 2.709179 40 H 7.576649 5.867188 5.274222 15.005327 4.724260 41 H 7.518816 5.168793 5.456904 13.820742 4.711589 42 H 6.403076 3.227061 2.154179 12.973219 3.908238 43 H 3.358837 7.255782 8.682535 7.738178 5.766159 44 H 7.142393 2.102567 2.149672 12.020149 4.873402 45 H 4.093863 8.330767 10.071744 5.636195 7.082058 46 H 2.452287 5.728139 7.917347 5.653431 4.738505 47 H 5.836965 9.733141 11.645992 3.491050 8.862086 48 H 4.845908 7.644606 9.863776 3.491083 7.148721 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060888 0.000000 15 C 1.502808 2.892034 3.854869 2.489382 0.000000 16 C 3.163007 3.070258 1.395393 3.827778 4.486796 17 C 3.560864 3.635361 1.395886 3.611260 4.890552 18 C 3.665174 4.404015 5.861186 4.277681 2.217225 19 C 4.445690 4.370796 2.449857 4.851616 5.829165 20 C 4.740688 4.792126 2.440265 4.674923 6.151900 21 C 4.803753 2.523866 3.402049 5.991555 5.401029 22 C 3.912916 4.503721 6.154437 4.781120 2.437232 23 C 5.074299 5.062672 2.795197 5.183391 6.522051 24 C 4.924530 5.527645 6.982582 5.318022 3.578027 25 C 5.570234 3.465695 4.006464 6.469732 6.135880 26 C 6.153962 6.680196 8.288259 6.583068 4.722117 27 C 5.200635 5.763094 6.971272 5.365740 4.115760 28 C 7.344214 7.806994 9.382607 7.655713 5.970263 29 C 6.562244 7.035246 8.236708 6.632437 5.501279 30 C 7.522309 7.964482 9.362831 7.679836 6.298498 31 C 8.895472 9.287208 10.656603 8.982911 7.708695 32 H 1.094783 2.806547 2.638644 2.154765 2.114112 33 H 2.845089 1.092472 3.455590 4.187982 2.617995 34 H 2.745417 1.088793 2.861042 4.219342 3.076909 35 H 2.163962 4.187657 3.522269 1.090995 2.739825 36 H 2.169373 4.235437 2.686733 1.093193 3.442198 37 H 2.165092 4.704682 4.007920 1.093087 2.733403 38 H 3.225330 2.418228 2.703102 3.786060 3.728869 39 H 3.745916 3.881395 2.131158 3.614599 4.907353 40 H 5.161780 5.049964 3.426966 5.636438 6.479498 41 H 5.623865 5.704640 3.426534 5.379731 7.006987 42 H 4.969406 2.862400 3.711504 6.238377 5.568269 43 H 4.949662 5.364069 7.153251 5.830699 3.498206 44 H 6.419488 4.448443 4.798523 7.183220 6.978369 45 H 6.339652 6.867048 8.569993 6.883390 4.849159 46 H 4.546920 5.148355 6.111370 4.615908 3.708976 47 H 8.285552 8.718896 10.374734 8.627693 6.868257 48 H 7.027532 7.462880 8.476377 6.967835 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620450 6.751667 0.000000 19 C 1.385825 2.786133 7.983549 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439788 4.090465 6.840334 4.147251 4.709965 22 C 6.648511 7.243151 1.373373 8.011351 8.523833 23 C 2.370383 2.387635 8.613831 1.388700 1.387839 24 C 7.880891 7.709711 1.467739 9.232359 9.085537 25 C 4.602855 4.080709 7.279544 5.198143 4.728723 26 C 9.106623 9.076536 2.508201 10.473390 10.449396 27 C 8.053442 7.460780 2.478558 9.350521 8.835493 28 C 10.292970 10.057099 3.777476 11.649493 11.440001 29 C 9.369733 8.619476 3.758539 10.646547 9.979854 30 C 10.414145 9.856161 4.267155 11.731520 11.230773 31 C 11.753734 11.065007 5.695684 13.054175 12.426689 32 H 2.755105 3.856971 4.315350 3.989154 4.830255 33 H 4.123338 4.468700 3.612768 5.446804 5.718625 34 H 2.909170 4.161242 4.713641 4.189132 5.156044 35 H 4.550902 3.809521 4.075185 5.572590 4.968487 36 H 3.362216 2.986498 5.339823 4.149022 3.837177 37 H 4.552819 4.616814 4.323534 5.521901 5.572779 38 H 3.982395 2.866210 4.858418 5.029626 4.178670 39 H 3.355141 1.084345 6.524322 3.870426 2.149189 40 H 2.154289 3.869942 8.651546 1.083857 3.414797 41 H 3.846535 2.167049 8.857359 3.404489 1.084607 42 H 3.347952 4.591112 7.109897 3.980614 5.090021 43 H 7.567315 8.279001 2.219687 8.921915 9.548425 44 H 5.483624 4.605679 7.994932 5.958345 5.140051 45 H 9.245790 9.484203 2.740928 10.618026 10.833707 46 H 7.274601 6.488010 2.666022 8.525478 7.850861 47 H 11.234332 11.094268 4.655302 12.600683 12.476547 48 H 9.697027 8.688900 4.628180 10.915264 10.011797 21 22 23 24 25 21 C 0.000000 22 C 6.853988 0.000000 23 C 4.711880 8.835078 0.000000 24 C 7.860231 2.536349 9.745359 0.000000 25 C 2.089820 7.649738 5.229713 8.000295 0.000000 26 C 8.956416 3.029933 11.059107 1.403614 9.169605 27 C 7.983211 3.768195 9.669894 1.403619 7.768591 28 C 10.003456 4.411563 12.148241 2.425142 10.004818 29 C 9.139077 4.951281 10.892422 2.426003 8.733071 30 C 10.088641 5.212551 12.075858 2.799652 9.808944 31 C 11.323990 6.617405 13.335204 4.228207 10.894810 32 H 4.797839 4.233774 4.857112 5.688928 5.924602 33 H 3.247298 3.775269 6.101368 4.631278 3.889945 34 H 2.645780 4.497518 5.139778 5.981723 4.132600 35 H 6.304792 4.871536 5.719345 4.864111 6.452118 36 H 5.961829 5.803187 4.322941 6.375265 6.415484 37 H 6.876176 4.697765 5.948902 5.370385 7.496876 38 H 3.671115 5.579683 5.075998 5.536532 3.129237 39 H 4.554446 7.206521 3.375028 7.309969 4.103377 40 H 4.637613 8.530744 2.164087 9.965443 5.932725 41 H 5.520002 9.390059 2.146722 9.746106 5.204131 42 H 1.080769 6.922523 4.803387 8.247797 3.149717 43 H 7.584392 1.081201 9.807968 2.945854 8.443404 44 H 3.135163 8.478633 5.778292 8.578893 1.081215 45 H 9.135397 2.738637 11.322596 2.164556 9.573073 46 H 7.325171 4.028998 8.748649 2.148144 7.001342 47 H 10.886322 5.076643 13.148506 3.409853 10.947146 48 H 9.441400 5.892842 11.027371 3.411068 8.806556 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717231 2.451728 2.451552 1.428556 32 H 6.810331 6.134392 8.076452 7.512754 8.386287 33 H 5.731820 4.911138 6.825735 6.150388 7.008254 34 H 7.024759 6.428109 8.244584 7.740979 8.563155 35 H 6.187776 4.660779 7.125640 5.841413 6.979738 36 H 7.661129 6.340317 8.715496 7.574347 8.680330 37 H 6.510383 5.573757 7.606900 6.818019 7.743752 38 H 6.874860 5.163853 7.722001 6.239868 7.448473 39 H 8.704056 6.881572 9.575419 7.946321 9.241483 40 H 11.149978 10.190637 12.375479 11.514708 12.545645 41 H 11.133059 9.363930 12.047889 10.426384 11.729316 42 H 9.279327 8.531159 10.408299 9.744971 10.622554 43 H 2.927580 4.311147 4.259461 5.312243 5.292636 44 H 9.750875 8.196834 10.477803 9.042825 10.155964 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785035 0.000000 33 H 8.323126 3.301012 0.000000 34 H 9.926104 2.578041 1.778475 0.000000 35 H 8.218994 3.061664 4.289501 4.727680 0.000000 36 H 9.955238 2.501201 4.743096 4.520057 1.775665 37 H 9.049612 2.483881 4.905983 4.855765 1.774300 38 H 8.613662 4.033235 2.566671 3.473944 3.486924 39 H 10.381233 4.310310 4.507690 4.621308 3.490957 40 H 13.895293 4.521079 6.125993 4.662536 6.452660 41 H 12.859430 5.808507 6.569962 6.159497 5.525928 42 H 11.905725 4.726888 3.641066 2.544243 6.711916 43 H 6.626662 5.172337 4.590744 5.263006 5.934256 44 H 11.147507 6.857701 4.779904 5.184215 7.047449 45 H 4.583085 6.842664 5.943482 7.047664 6.647622 46 H 4.597652 5.563016 4.412961 5.915861 3.817438 47 H 2.673696 8.957246 7.720645 9.090521 8.141762 48 H 2.673388 8.041578 6.637052 8.267144 6.066354 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983414 4.821882 0.000000 39 H 3.133843 4.672221 2.394666 0.000000 40 H 4.961180 6.180773 6.006828 4.954205 0.000000 41 H 4.505164 6.274352 4.731615 2.501101 4.303187 42 H 6.195782 7.016077 4.496710 5.224876 4.234235 43 H 6.849200 5.674912 6.556656 8.261222 9.376044 44 H 7.091668 8.242644 3.647984 4.460048 6.724193 45 H 7.970146 6.712358 7.409566 9.223222 11.207143 46 H 5.513637 4.974360 4.242917 5.854037 9.416270 47 H 9.700407 8.515534 8.757534 10.637814 13.290366 48 H 7.821838 7.237581 6.324793 7.910423 11.839956 41 42 43 44 45 41 H 0.000000 42 H 5.989779 0.000000 43 H 10.432952 7.587141 0.000000 44 H 5.409285 4.166864 9.274820 0.000000 45 H 11.589690 9.337815 2.281256 10.236707 0.000000 46 H 8.334644 7.935744 4.777577 7.401070 4.298872 47 H 13.105047 11.246579 4.716191 11.429289 2.459456 48 H 10.351870 10.136380 6.332084 8.995989 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628039 0.0601880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1762750284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1220161187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3302. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1466 488. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001259 -0.000001760 -0.000001618 2 9 0.000000850 -0.000001204 0.000001141 3 9 -0.000000554 0.000000888 0.000002746 4 8 -0.000000732 0.000000718 0.000000458 5 7 0.000000404 -0.000000508 0.000002107 6 7 0.000000143 -0.000000172 -0.000001526 7 7 -0.000000120 0.000000219 0.000002523 8 7 0.000000149 -0.000000365 0.000004105 9 7 -0.000000811 0.000001225 -0.000003397 10 6 0.000000230 -0.000000086 0.000000678 11 6 0.000000152 -0.000000082 -0.000000546 12 6 0.000000506 -0.000000720 0.000001227 13 6 -0.000000055 0.000000360 0.000000951 14 6 -0.000000326 0.000000496 -0.000001336 15 6 0.000000311 -0.000000616 -0.000000904 16 6 0.000000095 -0.000000430 0.000001457 17 6 -0.000000935 0.000001114 0.000001390 18 6 0.000000461 -0.000000707 -0.000001859 19 6 0.000000038 -0.000000168 0.000001824 20 6 -0.000000971 0.000001299 0.000002118 21 6 0.000000543 -0.000000873 0.000003314 22 6 0.000001173 -0.000001606 -0.000001718 23 6 -0.000000590 0.000000749 0.000002028 24 6 0.000000378 -0.000000297 -0.000002194 25 6 -0.000000115 -0.000000040 0.000003898 26 6 0.000000643 -0.000000773 -0.000002795 27 6 -0.000000376 0.000000636 -0.000002001 28 6 0.000000320 -0.000000382 -0.000003102 29 6 -0.000000556 0.000000971 -0.000002181 30 6 -0.000000298 0.000000529 -0.000002891 31 6 -0.000000713 0.000000884 -0.000003077 32 1 0.000000549 -0.000000738 -0.000000584 33 1 0.000000516 -0.000000773 0.000000894 34 1 0.000000916 -0.000001380 0.000001094 35 1 -0.000000758 0.000001059 -0.000001285 36 1 -0.000000584 0.000000841 -0.000000899 37 1 -0.000000234 0.000000367 -0.000002069 38 1 -0.000000565 0.000000864 0.000001316 39 1 -0.000001136 0.000001595 0.000001381 40 1 0.000000454 -0.000000679 0.000001996 41 1 -0.000001462 0.000001995 0.000002285 42 1 0.000000994 -0.000001495 0.000003115 43 1 0.000001578 -0.000002089 -0.000002222 44 1 -0.000000571 0.000000725 0.000004180 45 1 0.000001037 -0.000001447 -0.000003018 46 1 -0.000000668 0.000000940 -0.000001437 47 1 0.000000573 -0.000000733 -0.000003593 48 1 -0.000001144 0.000001650 -0.000001975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004180 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000052 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= -9.55D-12 DEPred=-5.29D-12 R= 1.81D+00 Trust test= 1.81D+00 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-4.13102428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 -0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 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 0.000243 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.934692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632937 2.627155 2 9 0 -3.562641 -1.018300 1.751373 3 9 0 -6.953620 -0.906244 -1.480879 4 8 0 -0.769910 0.275702 -1.203497 5 7 0 -2.138930 1.986190 0.764074 6 7 0 1.556362 -1.068372 0.257615 7 7 0 -1.855374 2.696712 -0.349261 8 7 0 -3.726536 3.486162 0.631554 9 7 0 8.613715 0.927786 -1.745950 10 6 0 -1.497853 -0.216115 -0.101705 11 6 0 -0.873062 -1.582484 0.305141 12 6 0 -1.381961 0.793741 1.068174 13 6 0 -2.971753 -0.418650 -0.466331 14 6 0 -0.802275 -2.536195 -0.888779 15 6 0 0.489346 -1.405882 0.914310 16 6 0 -3.934342 -0.803527 0.467702 17 6 0 -3.417784 -0.208113 -1.772174 18 6 0 2.655955 -0.964157 1.077935 19 6 0 -5.274489 -0.974042 0.158767 20 6 0 -4.752336 -0.368039 -2.134220 21 6 0 -3.261066 2.458893 1.325342 22 6 0 2.411908 -1.233597 2.402321 23 6 0 -5.660343 -0.748612 -1.156066 24 6 0 3.943098 -0.572114 0.491571 25 6 0 -2.836250 3.584666 -0.383316 26 6 0 5.139609 -0.645025 1.221761 27 6 0 3.982975 -0.109299 -0.832951 28 6 0 6.342526 -0.258806 0.652491 29 6 0 5.180507 0.278079 -1.414073 30 6 0 6.367931 0.206284 -0.671325 31 6 0 7.605665 0.603761 -1.263605 32 1 0 -1.531024 -2.008848 1.069241 33 1 0 -0.331469 1.063777 1.198726 34 1 0 -1.765584 0.383492 2.000911 35 1 0 -0.133810 -2.135210 -1.652084 36 1 0 -1.794025 -2.674820 -1.327285 37 1 0 -0.424462 -3.511215 -0.570291 38 1 0 -0.985478 1.225346 -1.277961 39 1 0 -2.686379 0.083315 -2.517775 40 1 0 -5.988714 -1.269644 0.918536 41 1 0 -5.088778 -0.202651 -3.151975 42 1 0 -3.687174 2.036028 2.224051 43 1 0 3.095207 -1.209243 3.239879 44 1 0 -2.900711 4.328100 -1.165734 45 1 0 5.137238 -1.017416 2.241153 46 1 0 3.057530 -0.055986 -1.396260 47 1 0 7.264151 -0.319541 1.222261 48 1 0 5.204170 0.637870 -2.437767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545662 4.266737 6.301763 0.000000 5 N 4.998359 3.468237 6.048739 2.944711 0.000000 6 N 2.562171 5.332730 8.687258 3.058255 4.820998 7 N 5.869813 4.596600 6.344601 2.787336 1.350837 8 N 7.094582 4.644463 5.845484 4.734565 2.188144 9 N 9.345231 12.817260 15.677240 9.421883 11.092331 10 C 3.815791 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105435 6.373410 2.395722 3.814246 12 C 3.593752 2.916439 6.358539 2.409037 1.444788 13 C 4.998384 2.372116 4.137913 2.423562 2.826790 14 C 3.952735 4.110234 6.391117 2.829640 4.997053 15 C 1.749183 4.155658 7.834815 2.983045 4.293781 16 C 5.235002 1.353551 3.594936 3.737816 3.330744 17 C 6.233254 3.618393 3.615851 2.751129 3.589288 18 C 2.536736 6.255188 9.944587 4.298689 5.638614 19 C 6.554717 2.338541 2.347876 4.869174 4.354434 20 C 7.394374 4.115342 2.358425 4.140093 4.557674 21 C 5.884006 3.516151 5.730095 4.167398 1.340768 22 C 1.712529 6.013761 10.143940 5.040225 5.810422 23 C 7.505943 3.595314 1.342728 4.996779 4.854527 24 C 3.975737 7.623798 11.078839 5.079812 6.603805 25 C 7.016591 5.125606 6.190772 3.986440 2.087555 26 C 4.702764 8.726338 12.394301 6.453839 7.753057 27 C 4.966844 8.027536 10.984719 4.782828 6.664779 28 C 6.077139 9.994833 13.481763 7.370015 8.774254 29 C 6.285551 9.388465 12.191970 5.954142 7.825351 30 C 6.759511 10.294917 13.392417 7.157988 8.808809 31 C 8.184058 11.681277 14.638993 8.382213 10.048867 32 H 2.797431 2.360923 6.092898 3.311163 4.052530 33 H 3.241603 3.883418 7.410409 2.565925 2.075255 34 H 3.293330 2.292750 6.379812 3.357263 2.058590 35 H 4.400722 4.958618 6.931774 2.533446 5.181145 36 H 4.822400 3.917932 5.456453 3.125654 5.120327 37 H 3.893443 4.631729 7.088367 3.854999 5.911124 38 H 5.145174 4.566462 6.340629 0.976647 2.465612 39 H 6.426975 4.495221 4.501526 2.331778 3.832905 40 H 6.972898 2.577329 2.611570 5.841835 5.044319 41 H 8.347081 5.199730 2.601008 4.762143 5.369178 42 H 5.780786 3.093194 5.749187 4.832936 2.128633 43 H 2.449400 6.824884 11.106588 6.073531 6.613364 44 H 7.958280 6.126308 6.627500 4.578610 3.128740 45 H 4.435312 8.713654 12.651274 6.959322 8.009121 46 H 4.893347 7.393260 10.047549 3.846618 5.986712 47 H 6.780769 10.862212 14.484344 8.413368 9.692485 48 H 7.109453 9.856407 12.292754 6.110992 8.123476 6 7 8 9 10 6 N 0.000000 7 N 5.117040 0.000000 8 N 6.985172 2.255322 0.000000 9 N 7.602970 10.708953 12.824961 0.000000 10 C 3.191188 2.945109 4.383098 10.308049 0.000000 11 C 2.483681 4.438997 5.825808 10.025336 1.556551 12 C 3.571863 2.419615 3.596777 10.385124 1.549792 13 C 4.631421 3.311418 4.125846 11.733430 1.531781 14 C 3.005311 5.365018 6.865239 10.069498 2.546780 15 C 1.297569 4.891381 6.464187 8.861623 2.529189 16 C 5.501100 4.152253 4.297844 12.858905 2.570166 17 C 5.440792 3.592188 4.418247 12.085029 2.544930 18 C 1.375824 5.982553 7.793638 6.859204 4.382378 19 C 6.832217 5.042110 4.744798 14.146629 3.860735 20 C 6.783141 4.579428 4.853518 13.434331 3.840033 21 C 6.065414 2.199277 1.324117 12.360726 3.507285 22 C 2.314956 6.420921 7.943062 7.768020 4.753067 23 C 7.360813 5.196054 4.986834 14.384262 4.326840 24 C 2.448983 6.709285 8.678277 5.391741 5.484767 25 C 6.430909 1.323533 1.353615 11.832899 4.039375 26 C 3.734764 7.909811 9.799163 4.832231 6.781699 27 C 2.828005 6.495689 8.631841 4.832480 5.530426 28 C 4.870184 8.771782 10.742962 3.509818 7.876686 29 C 4.212113 7.515799 9.685649 3.509869 6.824004 30 C 5.063484 8.598180 10.693613 2.592090 7.897686 31 C 6.457880 9.732818 11.845617 1.163535 9.213917 32 H 3.327940 4.925408 5.933547 10.929998 2.141519 33 H 2.999276 2.717541 4.209052 9.418383 2.165571 34 H 4.022724 3.298841 3.917529 11.048306 2.202771 35 H 2.764376 5.292316 7.051420 9.268762 2.819081 36 H 4.039514 5.460187 6.747544 11.021574 2.763149 37 H 3.252164 6.374536 7.830160 10.137828 3.497059 38 H 3.752344 1.945282 4.033725 9.615199 1.929745 39 H 5.199040 3.496121 4.751796 11.357859 2.709178 40 H 7.576641 5.867179 5.274230 15.005303 4.724261 41 H 7.518820 5.168792 5.456935 13.820749 4.711589 42 H 6.403033 3.227062 2.154179 12.973087 3.908249 43 H 3.358837 7.255802 8.682532 7.738173 5.766168 44 H 7.142362 2.102566 2.149672 12.020017 4.873403 45 H 4.093860 8.330763 10.071719 5.636195 7.082055 46 H 2.452291 5.728017 7.917222 5.653431 4.738463 47 H 5.836964 9.733099 11.645923 3.491050 8.862071 48 H 4.845911 7.644466 9.863621 3.491083 7.148678 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905659 3.060898 0.000000 15 C 1.502808 2.892025 3.854868 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827796 4.486792 17 C 3.560863 3.635363 1.395886 3.611266 4.890554 18 C 3.665174 4.403982 5.861180 4.277689 2.217225 19 C 4.445693 4.370795 2.449857 4.851636 5.829162 20 C 4.740688 4.792128 2.440265 4.674934 6.151901 21 C 4.803758 2.523866 3.402065 5.991568 5.401021 22 C 3.912916 4.503719 6.154438 4.781116 2.437232 23 C 5.074300 5.062672 2.795197 5.183408 6.522050 24 C 4.924531 5.527593 6.982571 5.318040 3.578027 25 C 5.570235 3.465695 4.006469 6.469737 6.135878 26 C 6.153961 6.680158 8.288251 6.583077 4.722116 27 C 5.200637 5.763011 6.971252 5.365777 4.115762 28 C 7.344214 7.806941 9.382595 7.655729 5.970263 29 C 6.562247 7.035157 8.236686 6.632477 5.501280 30 C 7.522310 7.964407 9.362813 7.679865 6.298498 31 C 8.895473 9.287126 10.656582 8.982944 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187975 2.617985 34 H 2.745413 1.088793 2.861041 4.219342 3.076893 35 H 2.163962 4.187653 3.522288 1.090995 2.739822 36 H 2.169374 4.235438 2.686743 1.093193 3.442199 37 H 2.165093 4.704680 4.007924 1.093087 2.733406 38 H 3.225330 2.418229 2.703101 3.786056 3.728877 39 H 3.745912 3.881396 2.131157 3.614597 4.907356 40 H 5.161784 5.049963 3.426966 5.636460 6.479494 41 H 5.623864 5.704643 3.426534 5.379739 7.006990 42 H 4.969413 2.862401 3.711526 6.238395 5.568257 43 H 4.949662 5.364073 7.153253 5.830693 3.498206 44 H 6.419489 4.448442 4.798526 7.183223 6.978368 45 H 6.339649 6.867031 8.569989 6.883384 4.849156 46 H 4.546923 5.148257 6.111346 4.615958 3.708978 47 H 8.285552 8.718853 10.374724 8.627704 6.868257 48 H 7.027536 7.462776 8.476350 6.967886 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620437 6.751669 0.000000 19 C 1.385825 2.786133 7.983539 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439800 4.090487 6.840293 4.147265 4.709989 22 C 6.648503 7.243158 1.373373 8.011342 8.523836 23 C 2.370384 2.387635 8.613827 1.388700 1.387839 24 C 7.880874 7.709710 1.467739 9.232346 9.085538 25 C 4.602855 4.080721 7.279516 5.198142 4.728735 26 C 9.106608 9.076537 2.508201 10.473378 10.449398 27 C 8.053419 7.460774 2.478558 9.350504 8.835492 28 C 10.292952 10.057098 3.777476 11.649478 11.440002 29 C 9.369707 8.619468 3.758539 10.646529 9.979852 30 C 10.414121 9.856156 4.267155 11.731503 11.230772 31 C 11.753708 11.065000 5.695683 13.054155 12.426688 32 H 2.755101 3.856961 4.315350 3.989150 4.830245 33 H 4.123337 4.468702 3.612728 5.446803 5.718627 34 H 2.909167 4.161242 4.713602 4.189129 5.156044 35 H 4.550925 3.809542 4.075188 5.572619 4.968515 36 H 3.362242 2.986497 5.339828 4.149051 3.837185 37 H 4.552830 4.616815 4.323554 5.521914 5.572784 38 H 3.982394 2.866211 4.858415 5.029623 4.178669 39 H 3.355141 1.084345 6.524328 3.870426 2.149190 40 H 2.154289 3.869942 8.651533 1.083857 3.414797 41 H 3.846536 2.167049 8.857365 3.404489 1.084607 42 H 3.347973 4.591139 7.109850 3.980639 5.090052 43 H 7.567306 8.279009 2.219687 8.921904 9.548429 44 H 5.483621 4.605688 7.994909 5.958341 5.140059 45 H 9.245779 9.484206 2.740926 10.618016 10.833709 46 H 7.274575 6.488000 2.666023 8.525460 7.850858 47 H 11.234315 11.094269 4.655302 12.600670 12.476549 48 H 9.696998 8.688889 4.628180 10.915244 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853977 0.000000 23 C 4.711900 8.835075 0.000000 24 C 7.860163 2.536349 9.745355 0.000000 25 C 2.089819 7.649745 5.229718 8.000238 0.000000 26 C 8.956360 3.029933 11.059103 1.403614 9.169564 27 C 7.983105 3.768194 9.669887 1.403619 7.768487 28 C 10.003379 4.411562 12.148236 2.425141 10.004754 29 C 9.138955 4.951279 10.892414 2.426003 8.732948 30 C 10.088533 5.212549 12.075851 2.799651 9.808841 31 C 11.323869 6.617402 13.335196 4.228206 10.894691 32 H 4.797847 4.233772 4.857104 5.688929 5.924604 33 H 3.247294 3.775273 6.101368 4.631213 3.889944 34 H 2.645779 4.497504 5.139777 5.981667 4.132599 35 H 6.304806 4.871528 5.719376 4.864124 6.452127 36 H 5.961849 5.803184 4.322963 6.375279 6.415487 37 H 6.876185 4.697761 5.948912 5.370423 7.496880 38 H 3.671120 5.579705 5.075996 5.536512 3.129240 39 H 4.554468 7.206533 3.375028 7.309973 4.103393 40 H 4.637622 8.530731 2.164087 9.965427 5.932721 41 H 5.520028 9.390066 2.146722 9.746113 5.204145 42 H 1.080769 6.922501 4.803416 8.247724 3.149716 43 H 7.584384 1.081201 9.807964 2.945853 8.443417 44 H 3.135163 8.478644 5.778293 8.578840 1.081215 45 H 9.135367 2.738637 11.322592 2.164555 9.573061 46 H 7.325052 4.028996 8.748642 2.148144 7.001218 47 H 10.886253 5.076643 13.148501 3.409853 10.947092 48 H 9.441257 5.892840 11.027363 3.411068 8.806403 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810332 6.134396 8.076454 7.512758 8.386290 33 H 5.731774 4.911034 6.825672 6.150278 7.008163 34 H 7.024715 6.428028 8.244527 7.740891 8.563078 35 H 6.187777 4.660817 7.125649 5.841453 6.979764 36 H 7.661135 6.340346 8.715508 7.574380 8.680355 37 H 6.510406 5.573825 7.606936 6.818093 7.743811 38 H 6.874852 5.163801 7.721981 6.239809 7.448431 39 H 8.704062 6.881571 9.575424 7.946319 9.241484 40 H 11.149963 10.190618 12.375461 11.514687 12.545624 41 H 11.133067 9.363936 12.047897 10.426391 11.729324 42 H 9.279264 8.531054 10.408215 9.744850 10.622443 43 H 2.927580 4.311143 4.259459 5.312238 5.292632 44 H 9.750839 8.196731 10.477742 9.042700 10.155862 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323028 3.301019 0.000000 34 H 9.926021 2.578045 1.778475 0.000000 35 H 8.219024 3.061664 4.289488 4.727676 0.000000 36 H 9.955266 2.501204 4.743090 4.520063 1.775665 37 H 9.049677 2.483878 4.905978 4.855762 1.774301 38 H 8.613612 4.033235 2.566673 3.473943 3.486925 39 H 10.381232 4.310298 4.507692 4.621308 3.490972 40 H 13.895270 4.521077 6.125992 4.662534 6.452689 41 H 12.859437 5.808496 6.569964 6.159498 5.525954 42 H 11.905602 4.726901 3.641060 2.544243 6.711933 43 H 6.626657 5.172335 4.590755 5.262997 5.934245 44 H 11.147387 6.857701 4.779904 5.184215 7.047458 45 H 4.583086 6.842663 5.943465 7.047638 6.647609 46 H 4.597651 5.563020 4.412838 5.915770 3.817495 47 H 2.673696 8.957247 7.720594 9.090471 8.141765 48 H 2.673387 8.041583 6.636925 8.267045 6.066408 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983400 4.821882 0.000000 39 H 3.133827 4.672216 2.394668 0.000000 40 H 4.961214 6.180788 6.006825 4.954205 0.000000 41 H 4.505165 6.274355 4.731614 2.501102 4.303187 42 H 6.195812 7.016091 4.496716 5.224901 4.234256 43 H 6.849196 5.674904 6.556683 8.261236 9.376028 44 H 7.091667 8.242646 3.647985 4.460062 6.724186 45 H 7.970140 6.712358 7.409574 9.223230 11.207129 46 H 5.513676 4.974444 4.242843 5.854032 9.416251 47 H 9.700416 8.515562 8.757521 10.637820 13.290349 48 H 7.821881 7.237670 6.324715 7.910417 11.839934 41 42 43 44 45 41 H 0.000000 42 H 5.989811 0.000000 43 H 10.432959 7.587119 0.000000 44 H 5.409297 4.166864 9.274838 0.000000 45 H 11.589697 9.337776 2.281259 10.236701 0.000000 46 H 8.334649 7.935629 4.777573 7.400946 4.298872 47 H 13.105055 11.246502 4.716190 11.429240 2.459457 48 H 10.351877 10.136241 6.332079 8.995831 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1773791092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1231202491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 4.53D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001275 -0.000001678 -0.000001211 2 9 0.000000847 -0.000001224 0.000001036 3 9 -0.000000732 0.000000890 0.000002647 4 8 -0.000000420 0.000000789 0.000000644 5 7 0.000000327 -0.000000493 0.000002520 6 7 0.000000072 -0.000000179 -0.000001355 7 7 -0.000000340 0.000000247 0.000002836 8 7 0.000000287 -0.000000518 0.000004142 9 7 -0.000000857 0.000001215 -0.000003374 10 6 -0.000000226 0.000000167 0.000000543 11 6 0.000000252 -0.000000457 -0.000000737 12 6 0.000000526 -0.000000782 0.000001247 13 6 -0.000000282 0.000000162 0.000001273 14 6 -0.000000428 0.000000678 -0.000001170 15 6 0.000000544 -0.000000599 -0.000001292 16 6 0.000000330 -0.000000285 0.000001151 17 6 -0.000000744 0.000001127 0.000001540 18 6 0.000000681 -0.000000647 -0.000001817 19 6 0.000000049 -0.000000184 0.000001826 20 6 -0.000000966 0.000001369 0.000001951 21 6 0.000000604 -0.000001038 0.000003067 22 6 0.000001053 -0.000001566 -0.000002028 23 6 -0.000000494 0.000000605 0.000002354 24 6 0.000000133 -0.000000283 -0.000002221 25 6 -0.000000096 0.000000347 0.000003373 26 6 0.000000502 -0.000000755 -0.000002783 27 6 -0.000000398 0.000000493 -0.000001795 28 6 0.000000340 -0.000000357 -0.000003127 29 6 -0.000000744 0.000000986 -0.000002268 30 6 -0.000000341 0.000000472 -0.000002724 31 6 -0.000000385 0.000000920 -0.000003226 32 1 0.000000525 -0.000000728 -0.000000561 33 1 0.000000578 -0.000000844 0.000000869 34 1 0.000000985 -0.000001314 0.000001096 35 1 -0.000000736 0.000001071 -0.000001325 36 1 -0.000000578 0.000000838 -0.000000884 37 1 -0.000000211 0.000000342 -0.000002095 38 1 -0.000000615 0.000000777 0.000001293 39 1 -0.000001211 0.000001611 0.000001312 40 1 0.000000470 -0.000000686 0.000002003 41 1 -0.000001463 0.000002008 0.000002267 42 1 0.000001066 -0.000001532 0.000003056 43 1 0.000001512 -0.000002137 -0.000002218 44 1 -0.000000629 0.000000764 0.000004255 45 1 0.000001101 -0.000001424 -0.000003079 46 1 -0.000000636 0.000000934 -0.000001449 47 1 0.000000605 -0.000000739 -0.000003566 48 1 -0.000001131 0.000001635 -0.000001992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004255 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000050 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= -1.77D-11 DEPred=-1.93D-11 R= 9.17D-01 Trust test= 9.17D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-3.96987963D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190241D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 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D101 -3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00000 -0.00000 0.02243 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.975746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761840 -1.632864 2.627168 2 9 0 -3.562652 -1.018335 1.751356 3 9 0 -6.953599 -0.906280 -1.480932 4 8 0 -0.769906 0.275751 -1.203461 5 7 0 -2.138976 1.986193 0.764114 6 7 0 1.556374 -1.068356 0.257617 7 7 0 -1.855412 2.696739 -0.349205 8 7 0 -3.726615 3.486130 0.631580 9 7 0 8.613750 0.927667 -1.745998 10 6 0 -1.497857 -0.216090 -0.101686 11 6 0 -0.873052 -1.582457 0.305146 12 6 0 -1.381992 0.793752 1.068207 13 6 0 -2.971750 -0.418641 -0.466331 14 6 0 -0.802256 -2.536155 -0.888783 15 6 0 0.489355 -1.405847 0.914316 16 6 0 -3.934342 -0.803547 0.467684 17 6 0 -3.417770 -0.208088 -1.772177 18 6 0 2.655966 -0.964128 1.077937 19 6 0 -5.274484 -0.974078 0.158732 20 6 0 -4.752316 -0.368029 -2.134239 21 6 0 -3.261137 2.458861 1.325362 22 6 0 2.411913 -1.233537 2.402328 23 6 0 -5.660327 -0.748633 -1.156101 24 6 0 3.943113 -0.572112 0.491565 25 6 0 -2.836308 3.584671 -0.383269 26 6 0 5.139620 -0.644994 1.221766 27 6 0 3.983000 -0.109354 -0.832977 28 6 0 6.342541 -0.258805 0.652485 29 6 0 5.180536 0.277993 -1.414109 30 6 0 6.367956 0.206225 -0.671352 31 6 0 7.605696 0.603669 -1.263643 32 1 0 -1.531009 -2.008836 1.069243 33 1 0 -0.331506 1.063802 1.198774 34 1 0 -1.765619 0.383487 2.000936 35 1 0 -0.133801 -2.135152 -1.652088 36 1 0 -1.794006 -2.674791 -1.327285 37 1 0 -0.424426 -3.511172 -0.570308 38 1 0 -0.985486 1.225393 -1.277916 39 1 0 -2.686361 0.083364 -2.517765 40 1 0 -5.988712 -1.269704 0.918489 41 1 0 -5.088749 -0.202628 -3.151995 42 1 0 -3.687255 2.035972 2.224055 43 1 0 3.095210 -1.209171 3.239888 44 1 0 -2.900769 4.328116 -1.165676 45 1 0 5.137242 -1.017338 2.241174 46 1 0 3.057558 -0.056064 -1.396293 47 1 0 7.264163 -0.319519 1.222263 48 1 0 5.204207 0.637738 -2.437819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454877 0.000000 3 F 8.771112 4.686017 0.000000 4 O 4.545633 4.266736 6.301765 0.000000 5 N 4.998328 3.468240 6.048737 2.944710 0.000000 6 N 2.562172 5.332746 8.687258 3.058259 4.821039 7 N 5.869775 4.596606 6.344608 2.787339 1.350837 8 N 7.094555 4.644458 5.845459 4.734558 2.188144 9 N 9.345233 12.817300 15.677244 9.421908 11.092441 10 C 3.815773 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105432 6.373409 2.395720 3.814247 12 C 3.593722 2.916441 6.358539 2.409036 1.444788 13 C 4.998377 2.372116 4.137913 2.423563 2.826789 14 C 3.952751 4.110219 6.391099 2.829644 4.997052 15 C 1.749184 4.155667 7.834816 2.983034 4.293789 16 C 5.235004 1.353551 3.594936 3.737817 3.330745 17 C 6.233246 3.618393 3.615851 2.751131 3.589283 18 C 2.536737 6.255209 9.944590 4.298683 5.638647 19 C 6.554722 2.338541 2.347876 4.869176 4.354435 20 C 7.394371 4.115342 2.358425 4.140095 4.557670 21 C 5.883983 3.516144 5.730072 4.167391 1.340768 22 C 1.712529 6.013777 10.143945 5.040202 5.810422 23 C 7.505946 3.595314 1.342728 4.996782 4.854525 24 C 3.975737 7.623824 11.078842 5.079816 6.603863 25 C 7.016557 5.125608 6.190766 3.986437 2.087556 26 C 4.702765 8.726362 12.394304 6.453835 7.753099 27 C 4.966845 8.027571 10.984722 4.782853 6.664879 28 C 6.077140 9.994862 13.481766 7.370019 8.774315 29 C 6.285552 9.388503 12.191973 5.954170 7.825462 30 C 6.759513 10.294952 13.392420 7.158006 8.808901 31 C 8.184061 11.681315 14.638997 8.382235 10.048970 32 H 2.797435 2.360921 6.092906 3.311163 4.052528 33 H 3.241562 3.883419 7.410409 2.565922 2.075255 34 H 3.293309 2.292754 6.379814 3.357263 2.058590 35 H 4.400739 4.958602 6.931743 2.533446 5.181143 36 H 4.822412 3.917906 5.456431 3.125670 5.120325 37 H 3.893472 4.631719 7.088356 3.855000 5.911124 38 H 5.145140 4.566463 6.340632 0.976646 2.465612 39 H 6.426964 4.495221 4.501525 2.331783 3.832900 40 H 6.972907 2.577328 2.611571 5.841836 5.044321 41 H 8.347077 5.199730 2.601007 4.762146 5.369172 42 H 5.780770 3.093179 5.749154 4.832926 2.128633 43 H 2.449399 6.824901 11.106594 6.073505 6.613359 44 H 7.958244 6.126312 6.627497 4.578610 3.128741 45 H 4.435313 8.713672 12.651278 6.959310 8.009136 46 H 4.893349 7.393298 10.047552 3.846657 5.986830 47 H 6.780769 10.862238 14.484347 8.413367 9.692535 48 H 7.109455 9.856448 12.292756 6.111030 8.123609 6 7 8 9 10 6 N 0.000000 7 N 5.117075 0.000000 8 N 6.985210 2.255322 0.000000 9 N 7.602970 10.709062 12.825101 0.000000 10 C 3.191204 2.945112 4.383090 10.308082 0.000000 11 C 2.483680 4.439001 5.825802 10.025334 1.556552 12 C 3.571904 2.419616 3.596776 10.385208 1.549792 13 C 4.631429 3.311422 4.125829 11.733452 1.531780 14 C 3.005296 5.365022 6.865224 10.069462 2.546779 15 C 1.297568 4.891383 6.464193 8.861623 2.529189 16 C 5.501110 4.152259 4.297830 12.858932 2.570165 17 C 5.440793 3.592190 4.418221 12.085036 2.544930 18 C 1.375824 5.982575 7.793675 6.859205 4.382387 19 C 6.832224 5.042117 4.744781 14.146649 3.860734 20 C 6.783140 4.579432 4.853489 13.434332 3.840033 21 C 6.065455 2.199277 1.324117 12.360855 3.507275 22 C 2.314955 6.420909 7.943069 7.768024 4.753061 23 C 7.360814 5.196060 4.986809 14.384271 4.326840 24 C 2.448982 6.709335 8.678344 5.391742 5.484784 25 C 6.430944 1.323533 1.353615 11.833027 4.039372 26 C 3.734766 7.909842 9.799216 4.832232 6.781710 27 C 2.828002 6.495788 8.631952 4.832481 5.530459 28 C 4.870184 8.771834 10.743039 3.509819 7.876703 29 C 4.212111 7.515912 9.685780 3.509870 6.824040 30 C 5.063484 8.598269 10.693726 2.592091 7.897715 31 C 6.457879 9.732919 11.845747 1.163535 9.213948 32 H 3.327938 4.925410 5.933539 10.929994 2.141520 33 H 2.999327 2.717538 4.209055 9.418483 2.165571 34 H 4.022765 3.298842 3.917530 11.048391 2.202772 35 H 2.764366 5.292317 7.051402 9.268729 2.819077 36 H 4.039504 5.460196 6.747524 11.021543 2.763151 37 H 3.252134 6.374540 7.830148 10.137760 3.497060 38 H 3.752359 1.945285 4.033720 9.615252 1.929745 39 H 5.199039 3.496121 4.751770 11.357861 2.709180 40 H 7.576649 5.867187 5.274217 15.005327 4.724260 41 H 7.518816 5.168794 5.456903 13.820741 4.711589 42 H 6.403075 3.227062 2.154179 12.973218 3.908237 43 H 3.358837 7.255782 8.682535 7.738179 5.766159 44 H 7.142394 2.102567 2.149672 12.020149 4.873402 45 H 4.093864 8.330765 10.071742 5.636195 7.082057 46 H 2.452287 5.728141 7.917349 5.653432 4.738505 47 H 5.836965 9.733138 11.645990 3.491050 8.862085 48 H 4.845907 7.644607 9.863778 3.491083 7.148721 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060888 0.000000 15 C 1.502808 2.892034 3.854868 2.489382 0.000000 16 C 3.163008 3.070258 1.395394 3.827780 4.486797 17 C 3.560864 3.635362 1.395886 3.611259 4.890552 18 C 3.665174 4.404014 5.861186 4.277681 2.217225 19 C 4.445691 4.370796 2.449857 4.851618 5.829165 20 C 4.740688 4.792127 2.440265 4.674923 6.151899 21 C 4.803753 2.523866 3.402047 5.991554 5.401029 22 C 3.912916 4.503720 6.154436 4.781120 2.437232 23 C 5.074299 5.062672 2.795197 5.183391 6.522051 24 C 4.924530 5.527644 6.982582 5.318022 3.578027 25 C 5.570234 3.465695 4.006463 6.469731 6.135881 26 C 6.153962 6.680194 8.288258 6.583069 4.722117 27 C 5.200634 5.763093 6.971272 5.365739 4.115760 28 C 7.344214 7.806991 9.382607 7.655714 5.970264 29 C 6.562244 7.035246 8.236707 6.632436 5.501278 30 C 7.522309 7.964481 9.362831 7.679836 6.298498 31 C 8.895472 9.287206 10.656603 8.982911 7.708695 32 H 1.094783 2.806547 2.638644 2.154765 2.114112 33 H 2.845089 1.092472 3.455590 4.187982 2.617995 34 H 2.745417 1.088793 2.861043 4.219342 3.076908 35 H 2.163962 4.187657 3.522270 1.090995 2.739825 36 H 2.169373 4.235437 2.686733 1.093193 3.442198 37 H 2.165092 4.704683 4.007920 1.093087 2.733404 38 H 3.225330 2.418228 2.703102 3.786059 3.728869 39 H 3.745915 3.881395 2.131158 3.614597 4.907352 40 H 5.161781 5.049964 3.426966 5.636440 6.479499 41 H 5.623865 5.704641 3.426534 5.379730 7.006987 42 H 4.969404 2.862399 3.711502 6.238375 5.568268 43 H 4.949662 5.364069 7.153251 5.830699 3.498206 44 H 6.419489 4.448443 4.798523 7.183220 6.978370 45 H 6.339653 6.867046 8.569993 6.883391 4.849159 46 H 4.546919 5.148355 6.111370 4.615906 3.708976 47 H 8.285553 8.718894 10.374733 8.627695 6.868258 48 H 7.027531 7.462880 8.476377 6.967834 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620450 6.751667 0.000000 19 C 1.385825 2.786133 7.983550 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439785 4.090464 6.840334 4.147247 4.709963 22 C 6.648511 7.243151 1.373373 8.011351 8.523832 23 C 2.370383 2.387635 8.613831 1.388700 1.387839 24 C 7.880891 7.709711 1.467739 9.232359 9.085537 25 C 4.602853 4.080709 7.279544 5.198140 4.728723 26 C 9.106622 9.076536 2.508201 10.473390 10.449396 27 C 8.053442 7.460780 2.478558 9.350521 8.835493 28 C 10.292970 10.057098 3.777477 11.649493 11.440000 29 C 9.369733 8.619475 3.758539 10.646547 9.979854 30 C 10.414144 9.856161 4.267155 11.731520 11.230773 31 C 11.753733 11.065006 5.695684 13.054175 12.426689 32 H 2.755105 3.856971 4.315350 3.989155 4.830254 33 H 4.123338 4.468700 3.612767 5.446804 5.718625 34 H 2.909170 4.161242 4.713640 4.189132 5.156045 35 H 4.550903 3.809521 4.075185 5.572592 4.968488 36 H 3.362218 2.986496 5.339823 4.149024 3.837176 37 H 4.552820 4.616813 4.323535 5.521902 5.572778 38 H 3.982396 2.866211 4.858417 5.029626 4.178671 39 H 3.355141 1.084345 6.524321 3.870426 2.149189 40 H 2.154289 3.869942 8.651546 1.083857 3.414797 41 H 3.846535 2.167049 8.857359 3.404489 1.084607 42 H 3.347948 4.591110 7.109897 3.980610 5.090019 43 H 7.567315 8.279001 2.219687 8.921915 9.548425 44 H 5.483622 4.605679 7.994932 5.958342 5.140050 45 H 9.245789 9.484203 2.740928 10.618026 10.833706 46 H 7.274601 6.488010 2.666022 8.525478 7.850861 47 H 11.234331 11.094268 4.655302 12.600683 12.476547 48 H 9.697027 8.688900 4.628180 10.915264 10.011796 21 22 23 24 25 21 C 0.000000 22 C 6.853988 0.000000 23 C 4.711877 8.835078 0.000000 24 C 7.860231 2.536350 9.745359 0.000000 25 C 2.089820 7.649739 5.229711 8.000295 0.000000 26 C 8.956414 3.029933 11.059107 1.403614 9.169603 27 C 7.983212 3.768195 9.669894 1.403619 7.768592 28 C 10.003454 4.411563 12.148241 2.425142 10.004817 29 C 9.139077 4.951281 10.892422 2.426003 8.733072 30 C 10.088640 5.212552 12.075857 2.799652 9.808943 31 C 11.323990 6.617405 13.335204 4.228207 10.894810 32 H 4.797838 4.233774 4.857112 5.688928 5.924602 33 H 3.247299 3.775269 6.101368 4.631277 3.889945 34 H 2.645780 4.497517 5.139779 5.981721 4.132600 35 H 6.304791 4.871536 5.719347 4.864111 6.452118 36 H 5.961827 5.803187 4.322942 6.375265 6.415483 37 H 6.876175 4.697766 5.948902 5.370386 7.496876 38 H 3.671115 5.579682 5.075998 5.536531 3.129237 39 H 4.554446 7.206521 3.375028 7.309969 4.103378 40 H 4.637608 8.530744 2.164087 9.965443 5.932721 41 H 5.520001 9.390059 2.146722 9.746106 5.204130 42 H 1.080769 6.922523 4.803383 8.247796 3.149717 43 H 7.584393 1.081201 9.807968 2.945855 8.443405 44 H 3.135163 8.478634 5.778290 8.578893 1.081215 45 H 9.135395 2.738637 11.322596 2.164556 9.573071 46 H 7.325173 4.028998 8.748650 2.148144 7.001345 47 H 10.886320 5.076644 13.148506 3.409853 10.947143 48 H 9.441401 5.892843 11.027371 3.411068 8.806558 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717231 2.451728 2.451552 1.428556 32 H 6.810332 6.134392 8.076452 7.512753 8.386287 33 H 5.731817 4.911138 6.825733 6.150387 7.008252 34 H 7.024756 6.428108 8.244581 7.740977 8.563153 35 H 6.187777 4.660778 7.125640 5.841412 6.979738 36 H 7.661129 6.340316 8.715496 7.574346 8.680330 37 H 6.510385 5.573756 7.606902 6.818018 7.743753 38 H 6.874858 5.163853 7.721999 6.239868 7.448472 39 H 8.704055 6.881572 9.575419 7.946321 9.241483 40 H 11.149978 10.190637 12.375479 11.514708 12.545645 41 H 11.133059 9.363930 12.047889 10.426383 11.729316 42 H 9.279326 8.531160 10.408297 9.744971 10.622553 43 H 2.927580 4.311148 4.259461 5.312243 5.292637 44 H 9.750875 8.196836 10.477802 9.042827 10.155964 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785035 0.000000 33 H 8.323124 3.301013 0.000000 34 H 9.926102 2.578042 1.778475 0.000000 35 H 8.218994 3.061664 4.289501 4.727680 0.000000 36 H 9.955237 2.501201 4.743096 4.520057 1.775665 37 H 9.049613 2.483881 4.905984 4.855765 1.774300 38 H 8.613661 4.033235 2.566670 3.473943 3.486924 39 H 10.381233 4.310309 4.507690 4.621309 3.490956 40 H 13.895293 4.521080 6.125993 4.662537 6.452662 41 H 12.859430 5.808506 6.569962 6.159498 5.525928 42 H 11.905725 4.726887 3.641067 2.544243 6.711915 43 H 6.626663 5.172336 4.590744 5.263005 5.934255 44 H 11.147507 6.857701 4.779904 5.184216 7.047450 45 H 4.583085 6.842665 5.943480 7.047660 6.647623 46 H 4.597652 5.563015 4.412962 5.915861 3.817436 47 H 2.673696 8.957246 7.720642 9.090518 8.141763 48 H 2.673388 8.041577 6.637052 8.267143 6.066352 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983413 4.821882 0.000000 39 H 3.133840 4.672219 2.394668 0.000000 40 H 4.961182 6.180774 6.006828 4.954205 0.000000 41 H 4.505162 6.274351 4.731616 2.501101 4.303187 42 H 6.195780 7.016076 4.496709 5.224875 4.234230 43 H 6.849200 5.674913 6.556656 8.261222 9.376044 44 H 7.091667 8.242644 3.647985 4.460049 6.724190 45 H 7.970147 6.712361 7.409564 9.223222 11.207143 46 H 5.513635 4.974358 4.242918 5.854037 9.416270 47 H 9.700409 8.515537 8.757532 10.637813 13.290366 48 H 7.821836 7.237580 6.324793 7.910423 11.839956 41 42 43 44 45 41 H 0.000000 42 H 5.989777 0.000000 43 H 10.432952 7.587141 0.000000 44 H 5.409285 4.166865 9.274821 0.000000 45 H 11.589690 9.337813 2.281255 10.236705 0.000000 46 H 8.334644 7.935745 4.777578 7.401073 4.298872 47 H 13.105046 11.246577 4.716191 11.429287 2.459456 48 H 10.351870 10.136381 6.332085 8.995992 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0628039 0.0601880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1763273563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1220684390 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 814. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2520 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2256. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 2799 2578. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001228 -0.000001792 -0.000001608 2 9 0.000000828 -0.000001175 0.000000962 3 9 -0.000000635 0.000000875 0.000002720 4 8 -0.000000693 0.000000769 0.000000487 5 7 0.000000440 -0.000000642 0.000002118 6 7 0.000000224 -0.000000128 -0.000001434 7 7 -0.000000105 0.000000138 0.000002556 8 7 0.000000259 -0.000000364 0.000003925 9 7 -0.000000763 0.000001251 -0.000003415 10 6 0.000000157 -0.000000088 0.000000638 11 6 0.000000100 0.000000011 -0.000000442 12 6 0.000000453 -0.000000675 0.000001132 13 6 -0.000000152 0.000000350 0.000001046 14 6 -0.000000327 0.000000445 -0.000001351 15 6 0.000000375 -0.000000636 -0.000000943 16 6 0.000000177 -0.000000449 0.000001574 17 6 -0.000000905 0.000001099 0.000001444 18 6 0.000000360 -0.000000763 -0.000001874 19 6 0.000000165 -0.000000166 0.000001912 20 6 -0.000001005 0.000001304 0.000002057 21 6 0.000000633 -0.000000801 0.000003255 22 6 0.000001254 -0.000001546 -0.000001833 23 6 -0.000000550 0.000000772 0.000001986 24 6 0.000000340 -0.000000310 -0.000002168 25 6 -0.000000327 0.000000067 0.000004042 26 6 0.000000679 -0.000000769 -0.000002826 27 6 -0.000000367 0.000000660 -0.000002010 28 6 0.000000301 -0.000000398 -0.000003102 29 6 -0.000000567 0.000000955 -0.000002153 30 6 -0.000000281 0.000000514 -0.000002890 31 6 -0.000000803 0.000000866 -0.000003042 32 1 0.000000532 -0.000000740 -0.000000592 33 1 0.000000545 -0.000000766 0.000000896 34 1 0.000000891 -0.000001392 0.000001120 35 1 -0.000000738 0.000001069 -0.000001309 36 1 -0.000000593 0.000000840 -0.000000901 37 1 -0.000000228 0.000000363 -0.000002064 38 1 -0.000000580 0.000000839 0.000001292 39 1 -0.000001116 0.000001612 0.000001363 40 1 0.000000434 -0.000000681 0.000001995 41 1 -0.000001461 0.000001992 0.000002290 42 1 0.000000981 -0.000001509 0.000003152 43 1 0.000001567 -0.000002083 -0.000002215 44 1 -0.000000537 0.000000661 0.000004230 45 1 0.000001035 -0.000001443 -0.000003011 46 1 -0.000000644 0.000000940 -0.000001424 47 1 0.000000562 -0.000000737 -0.000003602 48 1 -0.000001143 0.000001658 -0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004230 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000054 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 5.05D-11 DEPred=-1.98D-11 R=-2.55D+00 Trust test=-2.55D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-5.44440913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 -0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94624 -0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 -0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 -0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12651 0.00000 0.00000 0.00000 0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00001 -0.00001 3.12621 D5 -2.85312 0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 -0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 0.00000 0.00000 0.00001 0.00001 3.00617 D9 0.01313 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01164 0.00000 0.00000 0.00001 0.00001 -1.01163 D11 1.06832 0.00000 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0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00001 0.00001 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00001 -0.00001 3.13051 D88 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96780 0.00000 0.00000 0.00003 0.00003 -2.96778 D90 0.17582 0.00000 0.00000 0.00003 0.00003 0.17585 D91 0.18834 0.00000 0.00000 0.00003 0.00003 0.18838 D92 -2.95122 0.00000 0.00000 0.00004 0.00004 -2.95118 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 0.00000 0.00001 0.00001 -3.13173 D102 0.02243 0.00000 0.00000 0.00001 0.00001 0.02244 D103 0.00783 0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12118 -0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00001 -0.00001 3.13345 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-3.073395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761836 -1.632951 2.627153 2 9 0 -3.562638 -1.018293 1.751377 3 9 0 -6.953626 -0.906238 -1.480867 4 8 0 -0.769911 0.275690 -1.203506 5 7 0 -2.138919 1.986189 0.764063 6 7 0 1.556359 -1.068375 0.257615 7 7 0 -1.855365 2.696705 -0.349276 8 7 0 -3.726518 3.486171 0.631546 9 7 0 8.613707 0.927814 -1.745939 10 6 0 -1.497853 -0.216121 -0.101709 11 6 0 -0.873064 -1.582490 0.305140 12 6 0 -1.381954 0.793739 1.068166 13 6 0 -2.971754 -0.418653 -0.466330 14 6 0 -0.802279 -2.536205 -0.888777 15 6 0 0.489344 -1.405890 0.914309 16 6 0 -3.934341 -0.803523 0.467706 17 6 0 -3.417788 -0.208119 -1.772174 18 6 0 2.655952 -0.964163 1.077935 19 6 0 -5.274490 -0.974035 0.158776 20 6 0 -4.752341 -0.368042 -2.134215 21 6 0 -3.261050 2.458901 1.325335 22 6 0 2.411907 -1.233609 2.402319 23 6 0 -5.660347 -0.748609 -1.156057 24 6 0 3.943095 -0.572115 0.491572 25 6 0 -2.836236 3.584665 -0.383329 26 6 0 5.139608 -0.645037 1.221759 27 6 0 3.982969 -0.109281 -0.832943 28 6 0 6.342523 -0.258811 0.652491 29 6 0 5.180499 0.278104 -1.414062 30 6 0 6.367925 0.206297 -0.671319 31 6 0 7.605658 0.603782 -1.263596 32 1 0 -1.531027 -2.008851 1.069241 33 1 0 -0.331461 1.063771 1.198716 34 1 0 -1.765577 0.383494 2.000904 35 1 0 -0.133811 -2.135224 -1.652083 36 1 0 -1.794029 -2.674827 -1.327284 37 1 0 -0.424470 -3.511225 -0.570286 38 1 0 -0.985476 1.225335 -1.277972 39 1 0 -2.686383 0.083304 -2.517777 40 1 0 -5.988714 -1.269633 0.918547 41 1 0 -5.088785 -0.202657 -3.151970 42 1 0 -3.687156 2.036043 2.224048 43 1 0 3.095206 -1.209257 3.239878 44 1 0 -2.900696 4.328096 -1.165749 45 1 0 5.137238 -1.017443 2.241144 46 1 0 3.057522 -0.055959 -1.396249 47 1 0 7.264150 -0.319556 1.222258 48 1 0 5.204160 0.637910 -2.437751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454870 0.000000 3 F 8.771105 4.686017 0.000000 4 O 4.545669 4.266737 6.301763 0.000000 5 N 4.998366 3.468238 6.048739 2.944710 0.000000 6 N 2.562171 5.332725 8.687258 3.058253 4.820989 7 N 5.869821 4.596600 6.344601 2.787335 1.350837 8 N 7.094588 4.644467 5.845491 4.734567 2.188144 9 N 9.345230 12.817251 15.677240 9.421878 11.092305 10 C 3.815795 2.888035 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373411 2.395722 3.814245 12 C 3.593759 2.916439 6.358538 2.409037 1.444788 13 C 4.998385 2.372116 4.137913 2.423562 2.826791 14 C 3.952731 4.110236 6.391121 2.829639 4.997053 15 C 1.749183 4.155655 7.834815 2.983048 4.293780 16 C 5.235002 1.353550 3.594936 3.737816 3.330745 17 C 6.233256 3.618393 3.615851 2.751128 3.589288 18 C 2.536736 6.255183 9.944587 4.298691 5.638607 19 C 6.554715 2.338541 2.347876 4.869174 4.354435 20 C 7.394374 4.115342 2.358425 4.140092 4.557675 21 C 5.884012 3.516155 5.730100 4.167400 1.340768 22 C 1.712529 6.013756 10.143939 5.040230 5.810422 23 C 7.505942 3.595314 1.342728 4.996779 4.854527 24 C 3.975737 7.623791 11.078839 5.079811 6.603792 25 C 7.016598 5.125608 6.190776 3.986441 2.087555 26 C 4.702764 8.726333 12.394301 6.453840 7.753051 27 C 4.966843 8.027527 10.984719 4.782822 6.664753 28 C 6.077138 9.994827 13.481763 7.370015 8.774243 29 C 6.285550 9.388455 12.191969 5.954135 7.825323 30 C 6.759510 10.294909 13.392416 7.157984 8.808788 31 C 8.184058 11.681268 14.638993 8.382208 10.048843 32 H 2.797429 2.360922 6.092896 3.311163 4.052531 33 H 3.241612 3.883417 7.410409 2.565926 2.075255 34 H 3.293335 2.292749 6.379811 3.357263 2.058590 35 H 4.400718 4.958621 6.931781 2.533446 5.181145 36 H 4.822398 3.917937 5.456458 3.125650 5.120327 37 H 3.893437 4.631730 7.088370 3.854999 5.911124 38 H 5.145182 4.566462 6.340629 0.976647 2.465611 39 H 6.426978 4.495221 4.501526 2.331778 3.832905 40 H 6.972895 2.577329 2.611570 5.841835 5.044319 41 H 8.347082 5.199730 2.601008 4.762143 5.369178 42 H 5.780791 3.093201 5.749194 4.832938 2.128633 43 H 2.449400 6.824880 11.106587 6.073537 6.613365 44 H 7.958288 6.126310 6.627503 4.578610 3.128740 45 H 4.435312 8.713651 12.651273 6.959326 8.009122 46 H 4.893346 7.393250 10.047548 3.846607 5.986679 47 H 6.780768 10.862206 14.484344 8.413369 9.692477 48 H 7.109452 9.856396 12.292753 6.110981 8.123441 6 7 8 9 10 6 N 0.000000 7 N 5.117031 0.000000 8 N 6.985163 2.255322 0.000000 9 N 7.602970 10.708927 12.824927 0.000000 10 C 3.191185 2.945108 4.383101 10.308041 0.000000 11 C 2.483681 4.438996 5.825810 10.025337 1.556551 12 C 3.571854 2.419615 3.596777 10.385105 1.549792 13 C 4.631419 3.311417 4.125851 11.733425 1.531781 14 C 3.005314 5.365016 6.865243 10.069506 2.546780 15 C 1.297569 4.891380 6.464186 8.861623 2.529189 16 C 5.501097 4.152253 4.297850 12.858898 2.570166 17 C 5.440792 3.592187 4.418253 12.085028 2.544930 18 C 1.375824 5.982547 7.793629 6.859204 4.382376 19 C 6.832215 5.042109 4.744804 14.146624 3.860735 20 C 6.783142 4.579428 4.853525 13.434331 3.840034 21 C 6.065404 2.199277 1.324118 12.360696 3.507287 22 C 2.314956 6.420923 7.943061 7.768019 4.753068 23 C 7.360812 5.196053 4.986841 14.384261 4.326840 24 C 2.448983 6.709273 8.678262 5.391740 5.484763 25 C 6.430901 1.323533 1.353615 11.832868 4.039376 26 C 3.734764 7.909806 9.799153 4.832231 6.781697 27 C 2.828006 6.495663 8.631812 4.832480 5.530418 28 C 4.870183 8.771772 10.742947 3.509818 7.876682 29 C 4.212114 7.515770 9.685616 3.509869 6.823996 30 C 5.063485 8.598160 10.693587 2.592090 7.897680 31 C 6.457880 9.732794 11.845587 1.163535 9.213910 32 H 3.327940 4.925408 5.933550 10.929999 2.141519 33 H 2.999264 2.717542 4.209051 9.418360 2.165571 34 H 4.022716 3.298841 3.917529 11.048287 2.202770 35 H 2.764378 5.292315 7.051424 9.268769 2.819082 36 H 4.039516 5.460185 6.747549 11.021581 2.763148 37 H 3.252171 6.374535 7.830164 10.137843 3.497059 38 H 3.752340 1.945280 4.033726 9.615187 1.929745 39 H 5.199041 3.496120 4.751801 11.357859 2.709178 40 H 7.576639 5.867178 5.274236 15.005297 4.724261 41 H 7.518822 5.168791 5.456942 13.820752 4.711589 42 H 6.403024 3.227062 2.154179 12.973057 3.908252 43 H 3.358837 7.255806 8.682531 7.738171 5.766169 44 H 7.142354 2.102566 2.149672 12.019984 4.873404 45 H 4.093859 8.330767 10.071718 5.636195 7.082055 46 H 2.452293 5.727982 7.917186 5.653431 4.738452 47 H 5.836963 9.733093 11.645912 3.491049 8.862069 48 H 4.845912 7.644428 9.863579 3.491082 7.148667 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905659 3.060900 0.000000 15 C 1.502808 2.892023 3.854867 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827799 4.486791 17 C 3.560863 3.635363 1.395886 3.611268 4.890555 18 C 3.665174 4.403976 5.861178 4.277690 2.217225 19 C 4.445693 4.370795 2.449857 4.851640 5.829160 20 C 4.740688 4.792128 2.440265 4.674937 6.151902 21 C 4.803760 2.523867 3.402069 5.991572 5.401019 22 C 3.912916 4.503719 6.154438 4.781115 2.437232 23 C 5.074301 5.062672 2.795197 5.183412 6.522050 24 C 4.924531 5.527582 6.982568 5.318044 3.578027 25 C 5.570236 3.465695 4.006471 6.469738 6.135877 26 C 6.153961 6.680152 8.288249 6.583076 4.722115 27 C 5.200638 5.762990 6.971247 5.365788 4.115763 28 C 7.344214 7.806932 9.382593 7.655731 5.970263 29 C 6.562248 7.035135 8.236680 6.632488 5.501281 30 C 7.522311 7.964391 9.362809 7.679872 6.298498 31 C 8.895474 9.287108 10.656578 8.982952 7.708695 32 H 1.094783 2.806552 2.638636 2.154765 2.114111 33 H 2.845085 1.092472 3.455590 4.187974 2.617983 34 H 2.745412 1.088793 2.861040 4.219342 3.076890 35 H 2.163962 4.187653 3.522292 1.090995 2.739821 36 H 2.169374 4.235438 2.686745 1.093193 3.442199 37 H 2.165093 4.704680 4.007925 1.093087 2.733407 38 H 3.225331 2.418229 2.703101 3.786055 3.728878 39 H 3.745912 3.881396 2.131157 3.614598 4.907358 40 H 5.161784 5.049963 3.426966 5.636464 6.479492 41 H 5.623865 5.704642 3.426534 5.379742 7.006991 42 H 4.969416 2.862401 3.711532 6.238401 5.568255 43 H 4.949662 5.364074 7.153253 5.830692 3.498206 44 H 6.419489 4.448442 4.798527 7.183224 6.978368 45 H 6.339647 6.867032 8.569989 6.883379 4.849154 46 H 4.546925 5.148230 6.111339 4.615974 3.708980 47 H 8.285551 8.718846 10.374723 8.627704 6.868256 48 H 7.027538 7.462750 8.476344 6.967901 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620434 6.751669 0.000000 19 C 1.385825 2.786133 7.983537 0.000000 20 C 2.762022 1.392007 8.096671 2.428512 0.000000 21 C 3.439806 4.090492 6.840284 4.147271 4.709994 22 C 6.648501 7.243159 1.373373 8.011339 8.523837 23 C 2.370384 2.387634 8.613827 1.388700 1.387839 24 C 7.880870 7.709710 1.467739 9.232343 9.085539 25 C 4.602858 4.080724 7.279510 5.198145 4.728738 26 C 9.106605 9.076538 2.508201 10.473376 10.449399 27 C 8.053413 7.460772 2.478558 9.350500 8.835492 28 C 10.292948 10.057098 3.777476 11.649475 11.440003 29 C 9.369701 8.619466 3.758539 10.646524 9.979852 30 C 10.414116 9.856155 4.267154 11.731499 11.230773 31 C 11.753702 11.064999 5.695683 13.054151 12.426688 32 H 2.755100 3.856960 4.315350 3.989148 4.830243 33 H 4.123337 4.468702 3.612720 5.446803 5.718627 34 H 2.909166 4.161241 4.713595 4.189128 5.156043 35 H 4.550929 3.809548 4.075188 5.572624 4.968521 36 H 3.362247 2.986498 5.339829 4.149057 3.837187 37 H 4.552831 4.616816 4.323558 5.521916 5.572786 38 H 3.982394 2.866211 4.858415 5.029623 4.178669 39 H 3.355141 1.084345 6.524330 3.870426 2.149190 40 H 2.154289 3.869942 8.651530 1.083857 3.414797 41 H 3.846536 2.167049 8.857367 3.404489 1.084607 42 H 3.347980 4.591145 7.109840 3.980647 5.090059 43 H 7.567304 8.279011 2.219687 8.921902 9.548430 44 H 5.483623 4.605690 7.994903 5.958344 5.140062 45 H 9.245777 9.484208 2.740926 10.618014 10.833710 46 H 7.274568 6.487997 2.666023 8.525455 7.850857 47 H 11.234312 11.094270 4.655301 12.600667 12.476551 48 H 9.696991 8.688887 4.628180 10.915238 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853974 0.000000 23 C 4.711906 8.835074 0.000000 24 C 7.860147 2.536349 9.745353 0.000000 25 C 2.089819 7.649746 5.229721 8.000225 0.000000 26 C 8.956350 3.029933 11.059102 1.403614 9.169557 27 C 7.983078 3.768193 9.669885 1.403619 7.768458 28 C 10.003364 4.411561 12.148235 2.425141 10.004741 29 C 9.138924 4.951278 10.892412 2.426002 8.732915 30 C 10.088509 5.212549 12.075849 2.799651 9.808817 31 C 11.323841 6.617401 13.335194 4.228206 10.894663 32 H 4.797850 4.233772 4.857102 5.688930 5.924606 33 H 3.247292 3.775273 6.101368 4.631199 3.889944 34 H 2.645779 4.497502 5.139776 5.981656 4.132599 35 H 6.304809 4.871526 5.719382 4.864127 6.452129 36 H 5.961854 5.803184 4.322967 6.375282 6.415488 37 H 6.876188 4.697760 5.948914 5.370431 7.496881 38 H 3.671121 5.579709 5.075995 5.536508 3.129240 39 H 4.554471 7.206536 3.375028 7.309975 4.103395 40 H 4.637628 8.530727 2.164087 9.965423 5.932723 41 H 5.520033 9.390068 2.146722 9.746115 5.204148 42 H 1.080769 6.922497 4.803424 8.247708 3.149716 43 H 7.584382 1.081201 9.807963 2.945852 8.443419 44 H 3.135163 8.478646 5.778296 8.578826 1.081215 45 H 9.135366 2.738638 11.322592 2.164555 9.573064 46 H 7.325018 4.028995 8.748639 2.148144 7.001181 47 H 10.886242 5.076643 13.148501 3.409853 10.947084 48 H 9.441219 5.892839 11.027361 3.411068 8.806361 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810332 6.134397 8.076454 7.512759 8.386291 33 H 5.731767 4.911008 6.825661 6.150251 7.008143 34 H 7.024708 6.428009 8.244517 7.740871 8.563062 35 H 6.187776 4.660828 7.125650 5.841464 6.979770 36 H 7.661134 6.340355 8.715510 7.574389 8.680360 37 H 6.510408 5.573843 7.606942 6.818112 7.743824 38 H 6.874852 5.163787 7.721978 6.239793 7.448421 39 H 8.704065 6.881570 9.575426 7.946318 9.241484 40 H 11.149959 10.190613 12.375457 11.514681 12.545619 41 H 11.133069 9.363938 12.047899 10.426393 11.729326 42 H 9.279253 8.531027 10.408199 9.744820 10.622418 43 H 2.927580 4.311142 4.259458 5.312236 5.292631 44 H 9.750833 8.196702 10.477730 9.042667 10.155838 45 H 1.085283 3.406921 2.133554 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785040 0.000000 33 H 8.323006 3.301019 0.000000 34 H 9.926003 2.578046 1.778475 0.000000 35 H 8.219031 3.061664 4.289486 4.727675 0.000000 36 H 9.955272 2.501205 4.743089 4.520064 1.775665 37 H 9.049692 2.483877 4.905977 4.855762 1.774301 38 H 8.613601 4.033235 2.566674 3.473943 3.486925 39 H 10.381232 4.310297 4.507692 4.621307 3.490977 40 H 13.895265 4.521075 6.125992 4.662533 6.452695 41 H 12.859440 5.808494 6.569965 6.159497 5.525961 42 H 11.905574 4.726905 3.641058 2.544244 6.711938 43 H 6.626655 5.172335 4.590757 5.262996 5.934243 44 H 11.147357 6.857702 4.779904 5.184214 7.047459 45 H 4.583086 6.842661 5.943466 7.047638 6.647602 46 H 4.597651 5.563022 4.412805 5.915746 3.817513 47 H 2.673696 8.957247 7.720586 9.090464 8.141763 48 H 2.673387 8.041585 6.636894 8.267021 6.066423 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983397 4.821881 0.000000 39 H 3.133825 4.672217 2.394668 0.000000 40 H 4.961221 6.180790 6.006825 4.954205 0.000000 41 H 4.505167 6.274357 4.731614 2.501102 4.303187 42 H 6.195820 7.016096 4.496717 5.224905 4.234264 43 H 6.849195 5.674903 6.556689 8.261239 9.376024 44 H 7.091667 8.242647 3.647985 4.460064 6.724189 45 H 7.970135 6.712353 7.409579 9.223233 11.207126 46 H 5.513689 4.974469 4.242822 5.854030 9.416245 47 H 9.700415 8.515564 8.757520 10.637822 13.290345 48 H 7.821893 7.237695 6.324694 7.910415 11.839928 41 42 43 44 45 41 H 0.000000 42 H 5.989817 0.000000 43 H 10.432961 7.587115 0.000000 44 H 5.409300 4.166864 9.274841 0.000000 45 H 11.589699 9.337773 2.281262 10.236704 0.000000 46 H 8.334651 7.935597 4.777571 7.400908 4.298872 47 H 13.105058 11.246490 4.716190 11.429232 2.459457 48 H 10.351879 10.136205 6.332076 8.995786 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0628046 0.0601882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1776071254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1233482802 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2808. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3129 593. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001297 -0.000001657 -0.000001144 2 9 0.000000871 -0.000001245 0.000001145 3 9 -0.000000667 0.000000900 0.000002662 4 8 -0.000000405 0.000000753 0.000000697 5 7 0.000000293 -0.000000358 0.000002517 6 7 0.000000017 -0.000000229 -0.000001369 7 7 -0.000000304 0.000000296 0.000002779 8 7 0.000000257 -0.000000605 0.000004271 9 7 -0.000000884 0.000001197 -0.000003363 10 6 -0.000000231 0.000000209 0.000000479 11 6 0.000000270 -0.000000542 -0.000000784 12 6 0.000000550 -0.000000824 0.000001281 13 6 -0.000000224 0.000000155 0.000001271 14 6 -0.000000439 0.000000727 -0.000001152 15 6 0.000000528 -0.000000573 -0.000001372 16 6 0.000000281 -0.000000267 0.000001052 17 6 -0.000000744 0.000001130 0.000001497 18 6 0.000000761 -0.000000587 -0.000001818 19 6 -0.000000022 -0.000000186 0.000001763 20 6 -0.000000945 0.000001376 0.000001979 21 6 0.000000461 -0.000001043 0.000003119 22 6 0.000001013 -0.000001604 -0.000002006 23 6 -0.000000532 0.000000573 0.000002411 24 6 0.000000130 -0.000000270 -0.000002224 25 6 0.000000039 0.000000301 0.000003293 26 6 0.000000449 -0.000000760 -0.000002772 27 6 -0.000000389 0.000000463 -0.000001759 28 6 0.000000354 -0.000000347 -0.000003106 29 6 -0.000000784 0.000000997 -0.000002309 30 6 -0.000000351 0.000000466 -0.000002714 31 6 -0.000000295 0.000000948 -0.000003265 32 1 0.000000527 -0.000000726 -0.000000560 33 1 0.000000575 -0.000000855 0.000000863 34 1 0.000001002 -0.000001293 0.000001109 35 1 -0.000000746 0.000001065 -0.000001319 36 1 -0.000000572 0.000000837 -0.000000879 37 1 -0.000000210 0.000000347 -0.000002100 38 1 -0.000000629 0.000000784 0.000001298 39 1 -0.000001236 0.000001606 0.000001314 40 1 0.000000479 -0.000000683 0.000001997 41 1 -0.000001460 0.000002011 0.000002266 42 1 0.000001089 -0.000001536 0.000003036 43 1 0.000001502 -0.000002148 -0.000002209 44 1 -0.000000644 0.000000796 0.000004226 45 1 0.000001118 -0.000001417 -0.000003089 46 1 -0.000000643 0.000000931 -0.000001460 47 1 0.000000618 -0.000000742 -0.000003559 48 1 -0.000001125 0.000001628 -0.000001993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004271 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000064 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= -4.23D-11 DEPred=-3.07D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-7.25699044D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46566 0.53434 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 0.00000 2.06884 R22 2.06447 0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 0.00000 -0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 -0.00000 0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 0.00000 2.62264 R37 2.04961 0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 -0.00000 0.00000 -0.00000 2.04982 R47 2.65198 0.00000 -0.00000 0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.886590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632906 2.627161 2 9 0 -3.562645 -1.018315 1.751366 3 9 0 -6.953611 -0.906259 -1.480901 4 8 0 -0.769908 0.275722 -1.203482 5 7 0 -2.138949 1.986191 0.764090 6 7 0 1.556367 -1.068365 0.257616 7 7 0 -1.855390 2.696723 -0.349238 8 7 0 -3.726569 3.486149 0.631564 9 7 0 8.613730 0.927737 -1.745970 10 6 0 -1.497855 -0.216105 -0.101697 11 6 0 -0.873058 -1.582473 0.305143 12 6 0 -1.381974 0.793746 1.068188 13 6 0 -2.971752 -0.418646 -0.466331 14 6 0 -0.802267 -2.536179 -0.888780 15 6 0 0.489350 -1.405868 0.914313 16 6 0 -3.934342 -0.803536 0.467695 17 6 0 -3.417778 -0.208103 -1.772175 18 6 0 2.655959 -0.964145 1.077936 19 6 0 -5.274487 -0.974057 0.158753 20 6 0 -4.752328 -0.368035 -2.134228 21 6 0 -3.261096 2.458879 1.325349 22 6 0 2.411910 -1.233572 2.402324 23 6 0 -5.660336 -0.748621 -1.156080 24 6 0 3.943104 -0.572113 0.491569 25 6 0 -2.836274 3.584668 -0.383297 26 6 0 5.139614 -0.645014 1.221762 27 6 0 3.982985 -0.109320 -0.832961 28 6 0 6.342532 -0.258807 0.652488 29 6 0 5.180519 0.278045 -1.414087 30 6 0 6.367941 0.206259 -0.671336 31 6 0 7.605678 0.603723 -1.263621 32 1 0 -1.531018 -2.008843 1.069242 33 1 0 -0.331485 1.063788 1.198746 34 1 0 -1.765599 0.383490 2.000921 35 1 0 -0.133806 -2.135186 -1.652086 36 1 0 -1.794017 -2.674808 -1.327285 37 1 0 -0.424447 -3.511197 -0.570298 38 1 0 -0.985481 1.225365 -1.277942 39 1 0 -2.686372 0.083335 -2.517771 40 1 0 -5.988713 -1.269670 0.918516 41 1 0 -5.088766 -0.202642 -3.151983 42 1 0 -3.687208 2.036004 2.224052 43 1 0 3.095208 -1.209212 3.239883 44 1 0 -2.900735 4.328107 -1.165710 45 1 0 5.137240 -1.017387 2.241160 46 1 0 3.057541 -0.056016 -1.396273 47 1 0 7.264157 -0.319535 1.222261 48 1 0 5.204185 0.637818 -2.437787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545650 4.266736 6.301764 0.000000 5 N 4.998346 3.468239 6.048738 2.944710 0.000000 6 N 2.562172 5.332736 8.687258 3.058256 4.821015 7 N 5.869797 4.596603 6.344604 2.787337 1.350837 8 N 7.094570 4.644461 5.845474 4.734562 2.188144 9 N 9.345232 12.817277 15.677242 9.421893 11.092377 10 C 3.815783 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395721 3.814247 12 C 3.593740 2.916440 6.358539 2.409037 1.444788 13 C 4.998381 2.372116 4.137913 2.423562 2.826790 14 C 3.952742 4.110228 6.391109 2.829642 4.997052 15 C 1.749184 4.155661 7.834815 2.983041 4.293785 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233251 3.618393 3.615851 2.751130 3.589286 18 C 2.536736 6.255197 9.944589 4.298686 5.638628 19 C 6.554719 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557672 21 C 5.883996 3.516148 5.730085 4.167395 1.340768 22 C 1.712529 6.013767 10.143942 5.040215 5.810422 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623809 11.078840 5.079814 6.603829 25 C 7.016576 5.125607 6.190770 3.986439 2.087555 26 C 4.702765 8.726348 12.394303 6.453837 7.753076 27 C 4.966844 8.027550 10.984720 4.782838 6.664820 28 C 6.077139 9.994845 13.481765 7.370017 8.774280 29 C 6.285551 9.388480 12.191971 5.954153 7.825396 30 C 6.759512 10.294932 13.392418 7.157995 8.808847 31 C 8.184059 11.681293 14.638995 8.382222 10.048910 32 H 2.797432 2.360922 6.092901 3.311163 4.052530 33 H 3.241585 3.883418 7.410409 2.565924 2.075255 34 H 3.293321 2.292752 6.379813 3.357263 2.058590 35 H 4.400729 4.958611 6.931761 2.533446 5.181144 36 H 4.822405 3.917921 5.456443 3.125660 5.120326 37 H 3.893455 4.631725 7.088362 3.855000 5.911124 38 H 5.145160 4.566463 6.340630 0.976646 2.465611 39 H 6.426971 4.495221 4.501525 2.331780 3.832903 40 H 6.972901 2.577328 2.611570 5.841835 5.044320 41 H 8.347079 5.199730 2.601008 4.762145 5.369175 42 H 5.780780 3.093188 5.749172 4.832931 2.128633 43 H 2.449400 6.824891 11.106591 6.073520 6.613362 44 H 7.958265 6.126310 6.627499 4.578610 3.128740 45 H 4.435313 8.713662 12.651276 6.959317 8.009129 46 H 4.893347 7.393275 10.047550 3.846633 5.986759 47 H 6.780769 10.862223 14.484345 8.413368 9.692507 48 H 7.109453 9.856424 12.292755 6.111007 8.123530 6 7 8 9 10 6 N 0.000000 7 N 5.117054 0.000000 8 N 6.985188 2.255322 0.000000 9 N 7.602970 10.708998 12.825019 0.000000 10 C 3.191195 2.945110 4.383095 10.308063 0.000000 11 C 2.483680 4.438999 5.825805 10.025336 1.556551 12 C 3.571880 2.419616 3.596777 10.385159 1.549792 13 C 4.631424 3.311420 4.125839 11.733439 1.531781 14 C 3.005304 5.365019 6.865233 10.069483 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501104 4.152256 4.297839 12.858916 2.570165 17 C 5.440792 3.592189 4.418236 12.085032 2.544930 18 C 1.375824 5.982562 7.793653 6.859205 4.382382 19 C 6.832220 5.042113 4.744791 14.146637 3.860735 20 C 6.783141 4.579430 4.853506 13.434331 3.840033 21 C 6.065431 2.199277 1.324117 12.360780 3.507281 22 C 2.314956 6.420915 7.943065 7.768022 4.753064 23 C 7.360813 5.196057 4.986823 14.384266 4.326840 24 C 2.448983 6.709306 8.678305 5.391741 5.484774 25 C 6.430924 1.323533 1.353615 11.832952 4.039373 26 C 3.734765 7.909825 9.799186 4.832231 6.781704 27 C 2.828004 6.495729 8.631886 4.832480 5.530440 28 C 4.870184 8.771804 10.742995 3.509818 7.876693 29 C 4.212112 7.515845 9.685702 3.509869 6.824019 30 C 5.063484 8.598217 10.693660 2.592090 7.897698 31 C 6.457880 9.732859 11.845671 1.163535 9.213930 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999297 2.717540 4.209053 9.418425 2.165571 34 H 4.022742 3.298842 3.917529 11.048342 2.202771 35 H 2.764372 5.292316 7.051412 9.268748 2.819080 36 H 4.039509 5.460191 6.747535 11.021561 2.763150 37 H 3.252152 6.374538 7.830155 10.137800 3.497059 38 H 3.752350 1.945283 4.033723 9.615221 1.929745 39 H 5.199039 3.496121 4.751785 11.357860 2.709179 40 H 7.576644 5.867183 5.274225 15.005313 4.724261 41 H 7.518818 5.168793 5.456921 13.820746 4.711589 42 H 6.403051 3.227062 2.154179 12.973142 3.908244 43 H 3.358837 7.255793 8.682534 7.738175 5.766164 44 H 7.142375 2.102566 2.149672 12.020071 4.873403 45 H 4.093862 8.330765 10.071730 5.636195 7.082056 46 H 2.452290 5.728066 7.917272 5.653431 4.738480 47 H 5.836964 9.733116 11.645952 3.491050 8.862077 48 H 4.845910 7.644522 9.863684 3.491083 7.148695 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060894 0.000000 15 C 1.502808 2.892029 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827789 4.486794 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403996 5.861182 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851628 5.829163 20 C 4.740688 4.792127 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402057 5.991562 5.401024 22 C 3.912916 4.503720 6.154437 4.781118 2.437232 23 C 5.074300 5.062672 2.795197 5.183401 6.522050 24 C 4.924530 5.527614 6.982575 5.318032 3.578027 25 C 5.570235 3.465695 4.006467 6.469734 6.135879 26 C 6.153962 6.680174 8.288254 6.583073 4.722116 27 C 5.200636 5.763045 6.971260 5.365762 4.115761 28 C 7.344214 7.806963 9.382600 7.655723 5.970263 29 C 6.562246 7.035193 8.236694 6.632461 5.501279 30 C 7.522310 7.964438 9.362820 7.679853 6.298498 31 C 8.895473 9.287159 10.656591 8.982930 7.708695 32 H 1.094783 2.806549 2.638640 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187978 2.617989 34 H 2.745415 1.088793 2.861042 4.219342 3.076900 35 H 2.163962 4.187655 3.522280 1.090995 2.739823 36 H 2.169374 4.235437 2.686739 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786057 3.728873 39 H 3.745913 3.881396 2.131157 3.614597 4.907355 40 H 5.161783 5.049963 3.426966 5.636452 6.479496 41 H 5.623865 5.704642 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711515 6.238387 5.568262 43 H 4.949662 5.364071 7.153252 5.830696 3.498206 44 H 6.419489 4.448443 4.798525 7.183221 6.978369 45 H 6.339650 6.867038 8.569991 6.883386 4.849157 46 H 4.546922 5.148296 6.111355 4.615938 3.708977 47 H 8.285552 8.718871 10.374728 8.627699 6.868257 48 H 7.027534 7.462819 8.476361 6.967865 6.135381 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620442 6.751668 0.000000 19 C 1.385825 2.786133 7.983544 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439794 4.090477 6.840310 4.147258 4.709978 22 C 6.648506 7.243155 1.373373 8.011345 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880881 7.709710 1.467739 9.232351 9.085537 25 C 4.602855 4.080716 7.279528 5.198142 4.728730 26 C 9.106614 9.076537 2.508201 10.473383 10.449397 27 C 8.053429 7.460776 2.478558 9.350511 8.835492 28 C 10.292960 10.057098 3.777476 11.649484 11.440001 29 C 9.369718 8.619471 3.758539 10.646536 9.979853 30 C 10.414131 9.856158 4.267155 11.731510 11.230772 31 C 11.753718 11.065002 5.695684 13.054163 12.426688 32 H 2.755103 3.856965 4.315350 3.989152 4.830249 33 H 4.123338 4.468701 3.612745 5.446804 5.718626 34 H 2.909168 4.161242 4.713618 4.189130 5.156044 35 H 4.550916 3.809533 4.075187 5.572607 4.968503 36 H 3.362232 2.986496 5.339826 4.149040 3.837181 37 H 4.552825 4.616814 4.323546 5.521909 5.572781 38 H 3.982395 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651539 1.083857 3.414797 41 H 3.846536 2.167049 8.857362 3.404489 1.084607 42 H 3.347962 4.591126 7.109870 3.980626 5.090038 43 H 7.567310 8.279006 2.219687 8.921909 9.548427 44 H 5.483622 4.605685 7.994918 5.958342 5.140055 45 H 9.245783 9.484205 2.740927 10.618020 10.833708 46 H 7.274585 6.488004 2.666022 8.525467 7.850859 47 H 11.234322 11.094269 4.655302 12.600676 12.476548 48 H 9.697010 8.688893 4.628180 10.915252 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711890 8.835076 0.000000 24 C 7.860191 2.536349 9.745356 0.000000 25 C 2.089819 7.649742 5.229715 8.000262 0.000000 26 C 8.956384 3.029933 11.059105 1.403614 9.169581 27 C 7.983149 3.768194 9.669889 1.403619 7.768529 28 C 10.003411 4.411562 12.148238 2.425141 10.004781 29 C 9.139005 4.951280 10.892417 2.426003 8.732998 30 C 10.088578 5.212550 12.075853 2.799651 9.808883 31 C 11.323919 6.617403 13.335199 4.228206 10.894740 32 H 4.797844 4.233773 4.857107 5.688929 5.924604 33 H 3.247296 3.775271 6.101368 4.631240 3.889945 34 H 2.645779 4.497510 5.139778 5.981690 4.132600 35 H 6.304800 4.871531 5.719363 4.864119 6.452123 36 H 5.961839 5.803185 4.322954 6.375273 6.415485 37 H 6.876181 4.697763 5.948907 5.370408 7.496878 38 H 3.671118 5.579695 5.075997 5.536520 3.129239 39 H 4.554458 7.206528 3.375028 7.309972 4.103387 40 H 4.637617 8.530736 2.164087 9.965433 5.932722 41 H 5.520016 9.390063 2.146722 9.746110 5.204139 42 H 1.080769 6.922511 4.803402 8.247754 3.149717 43 H 7.584387 1.081201 9.807966 2.945854 8.443412 44 H 3.135163 8.478639 5.778292 8.578861 1.081215 45 H 9.135381 2.738637 11.322594 2.164555 9.573067 46 H 7.325100 4.028997 8.748645 2.148144 7.001268 47 H 10.886283 5.076643 13.148503 3.409853 10.947114 48 H 9.441315 5.892841 11.027366 3.411068 8.806465 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810332 6.134394 8.076453 7.512756 8.386289 33 H 5.731793 4.911076 6.825698 6.150323 7.008200 34 H 7.024733 6.428061 8.244550 7.740927 8.563109 35 H 6.187776 4.660801 7.125645 5.841436 6.979753 36 H 7.661132 6.340334 8.715503 7.574366 8.680344 37 H 6.510397 5.573797 7.606921 6.818063 7.743787 38 H 6.874855 5.163822 7.721989 6.239832 7.448448 39 H 8.704059 6.881571 9.575422 7.946320 9.241483 40 H 11.149969 10.190626 12.375469 11.514695 12.545633 41 H 11.133063 9.363933 12.047893 10.426387 11.729320 42 H 9.279291 8.531097 10.408250 9.744899 10.622489 43 H 2.927580 4.311145 4.259460 5.312240 5.292634 44 H 9.750854 8.196773 10.477767 9.042751 10.155904 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323068 3.301016 0.000000 34 H 9.926055 2.578044 1.778475 0.000000 35 H 8.219011 3.061664 4.289493 4.727678 0.000000 36 H 9.955254 2.501203 4.743093 4.520060 1.775665 37 H 9.049651 2.483879 4.905980 4.855764 1.774301 38 H 8.613632 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310303 4.507691 4.621308 3.490965 40 H 13.895280 4.521078 6.125993 4.662535 6.452678 41 H 12.859434 5.808500 6.569963 6.159498 5.525943 42 H 11.905653 4.726895 3.641063 2.544243 6.711925 43 H 6.626660 5.172336 4.590750 5.263000 5.934250 44 H 11.147436 6.857701 4.779904 5.184215 7.047454 45 H 4.583086 6.842663 5.943472 7.047649 6.647614 46 H 4.597652 5.563018 4.412888 5.915807 3.817471 47 H 2.673696 8.957246 7.720615 9.090492 8.141763 48 H 2.673387 8.041581 6.636977 8.267085 6.066385 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983405 4.821882 0.000000 39 H 3.133832 4.672217 2.394668 0.000000 40 H 4.961201 6.180782 6.006826 4.954205 0.000000 41 H 4.505164 6.274353 4.731615 2.501101 4.303187 42 H 6.195798 7.016085 4.496713 5.224890 4.234245 43 H 6.849198 5.674908 6.556671 8.261230 9.376034 44 H 7.091667 8.242645 3.647985 4.460056 6.724188 45 H 7.970142 6.712358 7.409571 9.223227 11.207135 46 H 5.513660 4.974410 4.242873 5.854034 9.416258 47 H 9.700412 8.515551 8.757526 10.637817 13.290356 48 H 7.821863 7.237634 6.324746 7.910419 11.839943 41 42 43 44 45 41 H 0.000000 42 H 5.989796 0.000000 43 H 10.432956 7.587128 0.000000 44 H 5.409292 4.166864 9.274831 0.000000 45 H 11.589694 9.337793 2.281258 10.236704 0.000000 46 H 8.334647 7.935675 4.777575 7.400996 4.298872 47 H 13.105051 11.246535 4.716191 11.429261 2.459457 48 H 10.351874 10.136298 6.332081 8.995895 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769582589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1226993731 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3370 3157. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2810 2470. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001252 -0.000001739 -0.000001401 2 9 0.000000830 -0.000001194 0.000000971 3 9 -0.000000692 0.000000884 0.000002684 4 8 -0.000000555 0.000000784 0.000000579 5 7 0.000000447 -0.000000565 0.000002266 6 7 0.000000133 -0.000000153 -0.000001375 7 7 -0.000000261 0.000000181 0.000002712 8 7 0.000000286 -0.000000394 0.000003987 9 7 -0.000000794 0.000001245 -0.000003401 10 6 -0.000000040 0.000000051 0.000000573 11 6 0.000000188 -0.000000221 -0.000000579 12 6 0.000000485 -0.000000723 0.000001194 13 6 -0.000000210 0.000000252 0.000001155 14 6 -0.000000383 0.000000556 -0.000001259 15 6 0.000000458 -0.000000617 -0.000001147 16 6 0.000000277 -0.000000376 0.000001420 17 6 -0.000000827 0.000001112 0.000001476 18 6 0.000000527 -0.000000704 -0.000001826 19 6 0.000000094 -0.000000173 0.000001866 20 6 -0.000000988 0.000001337 0.000002002 21 6 0.000000602 -0.000000927 0.000003183 22 6 0.000001166 -0.000001559 -0.000001952 23 6 -0.000000512 0.000000691 0.000002157 24 6 0.000000213 -0.000000304 -0.000002196 25 6 -0.000000215 0.000000193 0.000003734 26 6 0.000000611 -0.000000764 -0.000002805 27 6 -0.000000368 0.000000583 -0.000001914 28 6 0.000000328 -0.000000361 -0.000003160 29 6 -0.000000625 0.000000978 -0.000002190 30 6 -0.000000282 0.000000500 -0.000002813 31 6 -0.000000673 0.000000862 -0.000003097 32 1 0.000000527 -0.000000733 -0.000000579 33 1 0.000000559 -0.000000809 0.000000883 34 1 0.000000939 -0.000001353 0.000001114 35 1 -0.000000735 0.000001073 -0.000001320 36 1 -0.000000588 0.000000838 -0.000000893 37 1 -0.000000218 0.000000352 -0.000002081 38 1 -0.000000599 0.000000802 0.000001292 39 1 -0.000001167 0.000001607 0.000001337 40 1 0.000000448 -0.000000681 0.000002002 41 1 -0.000001460 0.000001999 0.000002283 42 1 0.000001017 -0.000001531 0.000003128 43 1 0.000001535 -0.000002113 -0.000002214 44 1 -0.000000585 0.000000710 0.000004244 45 1 0.000001070 -0.000001441 -0.000003043 46 1 -0.000000644 0.000000941 -0.000001438 47 1 0.000000574 -0.000000746 -0.000003584 48 1 -0.000001144 0.000001649 -0.000001980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004244 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000018 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 3.77D-11 DEPred=-2.89D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-6.31678720D-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= 1.87190243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 -0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00783 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.811881D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632931 2.627157 2 9 0 -3.562641 -1.018301 1.751373 3 9 0 -6.953620 -0.906249 -1.480880 4 8 0 -0.769910 0.275703 -1.203496 5 7 0 -2.138932 1.986191 0.764073 6 7 0 1.556362 -1.068371 0.257616 7 7 0 -1.855376 2.696713 -0.349262 8 7 0 -3.726539 3.486162 0.631550 9 7 0 8.613716 0.927783 -1.745951 10 6 0 -1.497854 -0.216114 -0.101704 11 6 0 -0.873061 -1.582482 0.305142 12 6 0 -1.381962 0.793743 1.068174 13 6 0 -2.971753 -0.418651 -0.466330 14 6 0 -0.802274 -2.536194 -0.888777 15 6 0 0.489347 -1.405880 0.914312 16 6 0 -3.934341 -0.803528 0.467702 17 6 0 -3.417784 -0.208114 -1.772174 18 6 0 2.655955 -0.964155 1.077936 19 6 0 -5.274488 -0.974045 0.158767 20 6 0 -4.752336 -0.368042 -2.134220 21 6 0 -3.261070 2.458893 1.325338 22 6 0 2.411908 -1.233593 2.402322 23 6 0 -5.660342 -0.748616 -1.156066 24 6 0 3.943099 -0.572114 0.491571 25 6 0 -2.836252 3.584667 -0.383318 26 6 0 5.139612 -0.645035 1.221758 27 6 0 3.982975 -0.109290 -0.832948 28 6 0 6.342528 -0.258817 0.652487 29 6 0 5.180506 0.278087 -1.414070 30 6 0 6.367932 0.206282 -0.671325 31 6 0 7.605667 0.603758 -1.263606 32 1 0 -1.531023 -2.008847 1.069243 33 1 0 -0.331471 1.063779 1.198728 34 1 0 -1.765586 0.383494 2.000911 35 1 0 -0.133810 -2.135209 -1.652083 36 1 0 -1.794024 -2.674820 -1.327282 37 1 0 -0.424460 -3.511213 -0.570289 38 1 0 -0.985478 1.225347 -1.277960 39 1 0 -2.686379 0.083315 -2.517774 40 1 0 -5.988713 -1.269648 0.918535 41 1 0 -5.088777 -0.202654 -3.151975 42 1 0 -3.687179 2.036028 2.224047 43 1 0 3.095207 -1.209238 3.239880 44 1 0 -2.900712 4.328100 -1.165736 45 1 0 5.137241 -1.017434 2.241146 46 1 0 3.057528 -0.055970 -1.396254 47 1 0 7.264155 -0.319561 1.222255 48 1 0 5.204169 0.637885 -2.437761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454871 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545661 4.266737 6.301763 0.000000 5 N 4.998359 3.468239 6.048739 2.944710 0.000000 6 N 2.562172 5.332730 8.687258 3.058255 4.821000 7 N 5.869812 4.596602 6.344603 2.787336 1.350837 8 N 7.094582 4.644465 5.845484 4.734565 2.188144 9 N 9.345231 12.817261 15.677241 9.421884 11.092335 10 C 3.815790 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395722 3.814246 12 C 3.593752 2.916440 6.358539 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826791 14 C 3.952736 4.110233 6.391116 2.829640 4.997052 15 C 1.749183 4.155658 7.834815 2.983045 4.293782 16 C 5.235002 1.353550 3.594936 3.737816 3.330745 17 C 6.233254 3.618393 3.615851 2.751129 3.589288 18 C 2.536736 6.255189 9.944588 4.298689 5.638616 19 C 6.554717 2.338541 2.347876 4.869174 4.354435 20 C 7.394374 4.115342 2.358425 4.140093 4.557674 21 C 5.884007 3.516152 5.730093 4.167397 1.340768 22 C 1.712529 6.013761 10.143940 5.040224 5.810423 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623799 11.078839 5.079813 6.603808 25 C 7.016590 5.125608 6.190774 3.986440 2.087555 26 C 4.702764 8.726340 12.394302 6.453840 7.753065 27 C 4.966843 8.027536 10.984719 4.782827 6.664777 28 C 6.077139 9.994835 13.481764 7.370017 8.774262 29 C 6.285550 9.388465 12.191970 5.954141 7.825350 30 C 6.759511 10.294918 13.392417 7.157989 8.808812 31 C 8.184058 11.681278 14.638994 8.382214 10.048870 32 H 2.797431 2.360922 6.092898 3.311163 4.052531 33 H 3.241602 3.883418 7.410409 2.565925 2.075255 34 H 3.293330 2.292750 6.379812 3.357263 2.058590 35 H 4.400723 4.958616 6.931772 2.533446 5.181144 36 H 4.822401 3.917930 5.456451 3.125654 5.120327 37 H 3.893444 4.631728 7.088366 3.854999 5.911124 38 H 5.145173 4.566462 6.340630 0.976647 2.465611 39 H 6.426975 4.495221 4.501526 2.331779 3.832904 40 H 6.972897 2.577328 2.611570 5.841835 5.044320 41 H 8.347081 5.199730 2.601008 4.762144 5.369177 42 H 5.780788 3.093195 5.749184 4.832935 2.128633 43 H 2.449400 6.824885 11.106588 6.073530 6.613365 44 H 7.958279 6.126311 6.627502 4.578610 3.128740 45 H 4.435313 8.713657 12.651275 6.959324 8.009132 46 H 4.893346 7.393259 10.047548 3.846615 5.986704 47 H 6.780769 10.862215 14.484345 8.413370 9.692495 48 H 7.109452 9.856406 12.292753 6.110990 8.123472 6 7 8 9 10 6 N 0.000000 7 N 5.117041 0.000000 8 N 6.985173 2.255322 0.000000 9 N 7.602970 10.708956 12.824965 0.000000 10 C 3.191189 2.945109 4.383098 10.308050 0.000000 11 C 2.483680 4.438997 5.825808 10.025336 1.556551 12 C 3.571866 2.419616 3.596777 10.385127 1.549792 13 C 4.631421 3.311419 4.125846 11.733431 1.531781 14 C 3.005310 5.365018 6.865238 10.069497 2.546780 15 C 1.297568 4.891381 6.464188 8.861623 2.529189 16 C 5.501100 4.152255 4.297845 12.858906 2.570165 17 C 5.440792 3.592189 4.418246 12.085030 2.544930 18 C 1.375824 5.982554 7.793640 6.859204 4.382379 19 C 6.832217 5.042111 4.744799 14.146630 3.860735 20 C 6.783142 4.579429 4.853517 13.434331 3.840033 21 C 6.065416 2.199277 1.324118 12.360730 3.507284 22 C 2.314956 6.420921 7.943064 7.768020 4.753067 23 C 7.360813 5.196056 4.986834 14.384263 4.326840 24 C 2.448983 6.709287 8.678281 5.391741 5.484768 25 C 6.430911 1.323533 1.353615 11.832902 4.039375 26 C 3.734764 7.909818 9.799172 4.832231 6.781701 27 C 2.828005 6.495686 8.631839 4.832480 5.530426 28 C 4.870183 8.771789 10.742971 3.509818 7.876688 29 C 4.212114 7.515797 9.685648 3.509869 6.824004 30 C 5.063484 8.598184 10.693617 2.592090 7.897688 31 C 6.457880 9.732821 11.845622 1.163535 9.213918 32 H 3.327939 4.925409 5.933548 10.929997 2.141520 33 H 2.999278 2.717541 4.209052 9.418387 2.165571 34 H 4.022727 3.298841 3.917529 11.048310 2.202771 35 H 2.764376 5.292315 7.051418 9.268761 2.819081 36 H 4.039513 5.460188 6.747543 11.021574 2.763149 37 H 3.252163 6.374537 7.830160 10.137825 3.497059 38 H 3.752344 1.945281 4.033724 9.615201 1.929745 39 H 5.199040 3.496121 4.751794 11.357860 2.709178 40 H 7.576641 5.867181 5.274232 15.005304 4.724261 41 H 7.518820 5.168793 5.456933 13.820750 4.711589 42 H 6.403036 3.227062 2.154179 12.973092 3.908248 43 H 3.358837 7.255802 8.682534 7.738172 5.766168 44 H 7.142363 2.102566 2.149672 12.020020 4.873404 45 H 4.093859 8.330774 10.071732 5.636195 7.082058 46 H 2.452293 5.728008 7.917213 5.653431 4.738461 47 H 5.836963 9.733109 11.645936 3.491050 8.862074 48 H 4.845912 7.644460 9.863615 3.491083 7.148677 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905660 3.060897 0.000000 15 C 1.502808 2.892025 3.854868 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827795 4.486792 17 C 3.560863 3.635363 1.395886 3.611266 4.890554 18 C 3.665174 4.403985 5.861180 4.277688 2.217225 19 C 4.445692 4.370795 2.449857 4.851635 5.829162 20 C 4.740688 4.792128 2.440265 4.674933 6.151901 21 C 4.803759 2.523866 3.402064 5.991567 5.401022 22 C 3.912916 4.503720 6.154438 4.781116 2.437232 23 C 5.074300 5.062672 2.795197 5.183407 6.522050 24 C 4.924530 5.527596 6.982571 5.318039 3.578027 25 C 5.570236 3.465695 4.006470 6.469737 6.135878 26 C 6.153960 6.680165 8.288252 6.583073 4.722115 27 C 5.200638 5.763010 6.971252 5.365779 4.115762 28 C 7.344213 7.806948 9.382597 7.655726 5.970263 29 C 6.562248 7.035157 8.236685 6.632479 5.501280 30 C 7.522310 7.964410 9.362814 7.679864 6.298498 31 C 8.895473 9.287129 10.656583 8.982943 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187976 2.617986 34 H 2.745414 1.088793 2.861041 4.219342 3.076895 35 H 2.163962 4.187653 3.522287 1.090995 2.739822 36 H 2.169374 4.235438 2.686742 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728876 39 H 3.745912 3.881396 2.131157 3.614597 4.907356 40 H 5.161784 5.049963 3.426966 5.636459 6.479494 41 H 5.623864 5.704642 3.426534 5.379739 7.006990 42 H 4.969413 2.862401 3.711524 6.238394 5.568259 43 H 4.949662 5.364074 7.153253 5.830693 3.498206 44 H 6.419489 4.448443 4.798527 7.183223 6.978369 45 H 6.339647 6.867040 8.569992 6.883378 4.849155 46 H 4.546925 5.148252 6.111344 4.615964 3.708979 47 H 8.285551 8.718861 10.374726 8.627699 6.868256 48 H 7.027537 7.462774 8.476350 6.967890 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620438 6.751669 0.000000 19 C 1.385825 2.786133 7.983540 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439800 4.090485 6.840296 4.147265 4.709987 22 C 6.648503 7.243158 1.373373 8.011342 8.523836 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880875 7.709710 1.467739 9.232346 9.085538 25 C 4.602857 4.080721 7.279518 5.198144 4.728735 26 C 9.106610 9.076538 2.508201 10.473379 10.449399 27 C 8.053419 7.460773 2.478558 9.350504 8.835492 28 C 10.292954 10.057099 3.777476 11.649480 11.440003 29 C 9.369707 8.619468 3.758539 10.646528 9.979852 30 C 10.414122 9.856157 4.267154 11.731504 11.230773 31 C 11.753709 11.065001 5.695683 13.054156 12.426688 32 H 2.755101 3.856962 4.315350 3.989150 4.830245 33 H 4.123337 4.468702 3.612731 5.446803 5.718627 34 H 2.909167 4.161241 4.713605 4.189129 5.156044 35 H 4.550923 3.809541 4.075188 5.572617 4.968513 36 H 3.362240 2.986497 5.339828 4.149049 3.837184 37 H 4.552829 4.616815 4.323553 5.521913 5.572783 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524328 3.870426 2.149190 40 H 2.154289 3.869942 8.651533 1.083857 3.414797 41 H 3.846536 2.167049 8.857365 3.404489 1.084607 42 H 3.347972 4.591136 7.109854 3.980637 5.090049 43 H 7.567306 8.279009 2.219687 8.921905 9.548429 44 H 5.483623 4.605689 7.994910 5.958344 5.140060 45 H 9.245781 9.484208 2.740926 10.618018 10.833710 46 H 7.274573 6.487999 2.666023 8.525459 7.850857 47 H 11.234318 11.094270 4.655301 12.600672 12.476551 48 H 9.696997 8.688889 4.628180 10.915243 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853979 0.000000 23 C 4.711899 8.835075 0.000000 24 C 7.860166 2.536349 9.745355 0.000000 25 C 2.089819 7.649745 5.229719 8.000241 0.000000 26 C 8.956369 3.029933 11.059104 1.403614 9.169572 27 C 7.983103 3.768193 9.669886 1.403619 7.768483 28 C 10.003388 4.411562 12.148237 2.425141 10.004762 29 C 9.138954 4.951278 10.892414 2.426002 8.732945 30 C 10.088538 5.212549 12.075851 2.799651 9.808845 31 C 11.323873 6.617402 13.335197 4.228206 10.894695 32 H 4.797848 4.233772 4.857104 5.688929 5.924605 33 H 3.247294 3.775273 6.101368 4.631216 3.889945 34 H 2.645779 4.497506 5.139776 5.981670 4.132600 35 H 6.304805 4.871528 5.719374 4.864124 6.452126 36 H 5.961847 5.803184 4.322961 6.375278 6.415487 37 H 6.876185 4.697761 5.948911 5.370421 7.496880 38 H 3.671119 5.579704 5.075996 5.536513 3.129239 39 H 4.554466 7.206533 3.375028 7.309974 4.103392 40 H 4.637623 8.530731 2.164087 9.965427 5.932723 41 H 5.520026 9.390066 2.146722 9.746113 5.204145 42 H 1.080769 6.922505 4.803413 8.247728 3.149716 43 H 7.584386 1.081201 9.807964 2.945853 8.443417 44 H 3.135163 8.478644 5.778295 8.578842 1.081215 45 H 9.135380 2.738638 11.322593 2.164555 9.573073 46 H 7.325045 4.028995 8.748641 2.148144 7.001208 47 H 10.886266 5.076643 13.148503 3.409853 10.947103 48 H 9.441252 5.892839 11.027362 3.411068 8.806396 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134396 8.076453 7.512758 8.386290 33 H 5.731782 4.911032 6.825680 6.150278 7.008167 34 H 7.024721 6.428028 8.244533 7.740892 8.563082 35 H 6.187774 4.660820 7.125646 5.841455 6.979764 36 H 7.661131 6.340349 8.715505 7.574382 8.680354 37 H 6.510400 5.573827 7.606930 6.818094 7.743808 38 H 6.874856 5.163799 7.721985 6.239807 7.448432 39 H 8.704063 6.881570 9.575425 7.946319 9.241484 40 H 11.149964 10.190618 12.375463 11.514686 12.545625 41 H 11.133067 9.363936 12.047897 10.426391 11.729324 42 H 9.279273 8.531053 10.408224 9.744850 10.622448 43 H 2.927581 4.311142 4.259459 5.312236 5.292632 44 H 9.750847 8.196727 10.477750 9.042697 10.155865 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323032 3.301018 0.000000 34 H 9.926025 2.578046 1.778475 0.000000 35 H 8.219023 3.061664 4.289489 4.727676 0.000000 36 H 9.955265 2.501204 4.743091 4.520062 1.775665 37 H 9.049675 2.483878 4.905978 4.855763 1.774301 38 H 8.613614 4.033235 2.566673 3.473943 3.486924 39 H 10.381233 4.310299 4.507692 4.621308 3.490971 40 H 13.895271 4.521076 6.125992 4.662533 6.452687 41 H 12.859438 5.808496 6.569964 6.159497 5.525953 42 H 11.905607 4.726901 3.641061 2.544244 6.711932 43 H 6.626657 5.172335 4.590755 5.262999 5.934246 44 H 11.147390 6.857702 4.779904 5.184215 7.047457 45 H 4.583086 6.842660 5.943475 7.047648 6.647603 46 H 4.597651 5.563021 4.412832 5.915766 3.817502 47 H 2.673696 8.957246 7.720603 9.090479 8.141761 48 H 2.673387 8.041584 6.636923 8.267044 6.066412 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983400 4.821881 0.000000 39 H 3.133827 4.672216 2.394669 0.000000 40 H 4.961212 6.180787 6.006825 4.954205 0.000000 41 H 4.505165 6.274354 4.731615 2.501102 4.303187 42 H 6.195810 7.016091 4.496715 5.224898 4.234255 43 H 6.849196 5.674905 6.556682 8.261236 9.376028 44 H 7.091667 8.242646 3.647985 4.460062 6.724189 45 H 7.970135 6.712349 7.409580 9.223231 11.207130 46 H 5.513682 4.974451 4.242837 5.854031 9.416249 47 H 9.700412 8.515554 8.757526 10.637821 13.290351 48 H 7.821884 7.237674 6.324712 7.910416 11.839933 41 42 43 44 45 41 H 0.000000 42 H 5.989807 0.000000 43 H 10.432959 7.587123 0.000000 44 H 5.409298 4.166864 9.274838 0.000000 45 H 11.589697 9.337789 2.281263 10.236713 0.000000 46 H 8.334649 7.935623 4.777571 7.400935 4.298872 47 H 13.105056 11.246515 4.716191 11.429251 2.459457 48 H 10.351876 10.136238 6.332077 8.995823 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772904986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230316367 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2281. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1466 488. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001303 -0.000001689 -0.000001285 2 9 0.000000867 -0.000001219 0.000001083 3 9 -0.000000667 0.000000888 0.000002672 4 8 -0.000000486 0.000000772 0.000000661 5 7 0.000000228 -0.000000440 0.000002474 6 7 0.000000090 -0.000000186 -0.000001438 7 7 -0.000000141 0.000000198 0.000002693 8 7 0.000000271 -0.000000630 0.000004212 9 7 -0.000000782 0.000001228 -0.000003407 10 6 -0.000000150 0.000000102 0.000000494 11 6 0.000000168 -0.000000350 -0.000000657 12 6 0.000000499 -0.000000772 0.000001213 13 6 -0.000000256 0.000000209 0.000001237 14 6 -0.000000400 0.000000636 -0.000001224 15 6 0.000000461 -0.000000611 -0.000001233 16 6 0.000000252 -0.000000310 0.000001118 17 6 -0.000000744 0.000001113 0.000001558 18 6 0.000000622 -0.000000654 -0.000001815 19 6 0.000000095 -0.000000181 0.000001836 20 6 -0.000000960 0.000001359 0.000001981 21 6 0.000000556 -0.000000950 0.000003130 22 6 0.000001069 -0.000001592 -0.000001928 23 6 -0.000000555 0.000000628 0.000002313 24 6 0.000000207 -0.000000280 -0.000002210 25 6 -0.000000143 0.000000303 0.000003523 26 6 0.000000575 -0.000000754 -0.000002775 27 6 -0.000000350 0.000000548 -0.000001890 28 6 0.000000356 -0.000000307 -0.000003251 29 6 -0.000000575 0.000000971 -0.000002194 30 6 -0.000000234 0.000000502 -0.000002819 31 6 -0.000000751 0.000000839 -0.000003058 32 1 0.000000533 -0.000000729 -0.000000575 33 1 0.000000578 -0.000000825 0.000000873 34 1 0.000000974 -0.000001317 0.000001116 35 1 -0.000000742 0.000001062 -0.000001319 36 1 -0.000000571 0.000000840 -0.000000882 37 1 -0.000000213 0.000000355 -0.000002086 38 1 -0.000000612 0.000000803 0.000001275 39 1 -0.000001207 0.000001617 0.000001322 40 1 0.000000460 -0.000000684 0.000001982 41 1 -0.000001466 0.000002009 0.000002264 42 1 0.000001078 -0.000001514 0.000003029 43 1 0.000001519 -0.000002124 -0.000002206 44 1 -0.000000595 0.000000751 0.000004222 45 1 0.000001079 -0.000001414 -0.000003047 46 1 -0.000000659 0.000000922 -0.000001446 47 1 0.000000564 -0.000000737 -0.000003568 48 1 -0.000001148 0.000001613 -0.000001968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004222 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000041 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -5.96D-11 DEPred=-3.81D-12 R= 1.56D+01 Trust test= 1.56D+01 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-3.56025228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 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2.10125 A77 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 0.00000 0.00000 0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00001 0.00001 3.12622 D5 -2.85312 -0.00000 0.00000 -0.00000 -0.00000 -2.85312 D6 -0.76855 -0.00000 0.00000 -0.00000 -0.00000 -0.76855 D7 1.34125 0.00000 0.00000 -0.00000 -0.00000 1.34125 D8 3.00616 -0.00000 0.00000 -0.00001 -0.00001 3.00616 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01313 D10 -1.01163 -0.00000 0.00000 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D101 -3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00001 -0.00001 0.02243 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000313 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.338018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632868 2.627166 2 9 0 -3.562652 -1.018334 1.751355 3 9 0 -6.953599 -0.906275 -1.480931 4 8 0 -0.769905 0.275751 -1.203462 5 7 0 -2.138973 1.986192 0.764115 6 7 0 1.556373 -1.068358 0.257615 7 7 0 -1.855410 2.696738 -0.349203 8 7 0 -3.726611 3.486130 0.631584 9 7 0 8.613749 0.927672 -1.745996 10 6 0 -1.497857 -0.216091 -0.101686 11 6 0 -0.873052 -1.582459 0.305144 12 6 0 -1.381990 0.793750 1.068207 13 6 0 -2.971749 -0.418640 -0.466332 14 6 0 -0.802257 -2.536156 -0.888786 15 6 0 0.489354 -1.405850 0.914314 16 6 0 -3.934342 -0.803546 0.467684 17 6 0 -3.417770 -0.208087 -1.772177 18 6 0 2.655965 -0.964130 1.077936 19 6 0 -5.274484 -0.974076 0.158733 20 6 0 -4.752316 -0.368026 -2.134238 21 6 0 -3.261133 2.458859 1.325365 22 6 0 2.411912 -1.233541 2.402327 23 6 0 -5.660327 -0.748630 -1.156100 24 6 0 3.943112 -0.572113 0.491565 25 6 0 -2.836305 3.584670 -0.383265 26 6 0 5.139617 -0.644982 1.221769 27 6 0 3.983001 -0.109366 -0.832981 28 6 0 6.342538 -0.258792 0.652489 29 6 0 5.180537 0.277983 -1.414113 30 6 0 6.367955 0.206227 -0.671351 31 6 0 7.605694 0.603673 -1.263642 32 1 0 -1.531010 -2.008838 1.069240 33 1 0 -0.331503 1.063799 1.198773 34 1 0 -1.765616 0.383484 2.000936 35 1 0 -0.133802 -2.135153 -1.652091 36 1 0 -1.794007 -2.674790 -1.327289 37 1 0 -0.424429 -3.511173 -0.570312 38 1 0 -0.985485 1.225393 -1.277916 39 1 0 -2.686362 0.083364 -2.517765 40 1 0 -5.988712 -1.269701 0.918489 41 1 0 -5.088750 -0.202626 -3.151994 42 1 0 -3.687251 2.035970 2.224058 43 1 0 3.095208 -1.209176 3.239887 44 1 0 -2.900767 4.328116 -1.165672 45 1 0 5.137239 -1.017317 2.241181 46 1 0 3.057561 -0.056084 -1.396300 47 1 0 7.264159 -0.319496 1.222271 48 1 0 5.204209 0.637720 -2.437825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454876 0.000000 3 F 8.771111 4.686017 0.000000 4 O 4.545633 4.266736 6.301765 0.000000 5 N 4.998326 3.468239 6.048738 2.944710 0.000000 6 N 2.562172 5.332746 8.687257 3.058259 4.821037 7 N 5.869775 4.596605 6.344607 2.787339 1.350837 8 N 7.094553 4.644455 5.845459 4.734558 2.188144 9 N 9.345233 12.817298 15.677243 9.421905 11.092436 10 C 3.815773 2.888033 5.669549 1.409160 2.451672 11 C 2.840281 3.105432 6.373409 2.395720 3.814247 12 C 3.593721 2.916440 6.358539 2.409036 1.444788 13 C 4.998376 2.372116 4.137913 2.423563 2.826789 14 C 3.952752 4.110220 6.391099 2.829644 4.997051 15 C 1.749184 4.155666 7.834815 2.983034 4.293788 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233246 3.618393 3.615851 2.751131 3.589284 18 C 2.536737 6.255208 9.944590 4.298682 5.638644 19 C 6.554721 2.338541 2.347876 4.869175 4.354435 20 C 7.394370 4.115342 2.358425 4.140095 4.557671 21 C 5.883981 3.516142 5.730072 4.167391 1.340768 22 C 1.712529 6.013775 10.143944 5.040202 5.810419 23 C 7.505945 3.595314 1.342728 4.996782 4.854526 24 C 3.975738 7.623823 11.078841 5.079815 6.603860 25 C 7.016556 5.125605 6.190765 3.986437 2.087555 26 C 4.702765 8.726359 12.394303 6.453833 7.753090 27 C 4.966846 8.027571 10.984722 4.782854 6.664881 28 C 6.077140 9.994859 13.481765 7.370016 8.774306 29 C 6.285553 9.388502 12.191973 5.954170 7.825463 30 C 6.759513 10.294950 13.392419 7.158004 8.808897 31 C 8.184061 11.681313 14.638995 8.382233 10.048965 32 H 2.797435 2.360921 6.092905 3.311163 4.052528 33 H 3.241561 3.883419 7.410409 2.565921 2.075255 34 H 3.293307 2.292754 6.379816 3.357263 2.058590 35 H 4.400739 4.958603 6.931744 2.533446 5.181144 36 H 4.822412 3.917908 5.456431 3.125669 5.120325 37 H 3.893472 4.631720 7.088356 3.855000 5.911124 38 H 5.145140 4.566463 6.340632 0.976646 2.465612 39 H 6.426964 4.495221 4.501525 2.331783 3.832901 40 H 6.972906 2.577328 2.611571 5.841836 5.044320 41 H 8.347076 5.199730 2.601007 4.762146 5.369173 42 H 5.780768 3.093177 5.749154 4.832926 2.128632 43 H 2.449399 6.824899 11.106593 6.073505 6.613356 44 H 7.958243 6.126309 6.627495 4.578610 3.128740 45 H 4.435313 8.713669 12.651277 6.959306 8.009122 46 H 4.893349 7.393299 10.047552 3.846660 5.986839 47 H 6.780769 10.862234 14.484345 8.413363 9.692522 48 H 7.109455 9.856449 12.292756 6.111032 8.123615 6 7 8 9 10 6 N 0.000000 7 N 5.117073 0.000000 8 N 6.985208 2.255322 0.000000 9 N 7.602969 10.709057 12.825095 0.000000 10 C 3.191203 2.945111 4.383089 10.308080 0.000000 11 C 2.483680 4.439000 5.825801 10.025334 1.556552 12 C 3.571902 2.419616 3.596776 10.385204 1.549792 13 C 4.631428 3.311421 4.125828 11.733450 1.531780 14 C 3.005296 5.365022 6.865224 10.069463 2.546779 15 C 1.297568 4.891383 6.464192 8.861622 2.529188 16 C 5.501110 4.152258 4.297829 12.858930 2.570165 17 C 5.440792 3.592190 4.418222 12.085035 2.544930 18 C 1.375824 5.982573 7.793672 6.859205 4.382386 19 C 6.832223 5.042116 4.744779 14.146647 3.860734 20 C 6.783140 4.579432 4.853489 13.434331 3.840033 21 C 6.065453 2.199277 1.324117 12.360850 3.507275 22 C 2.314955 6.420907 7.943065 7.768024 4.753060 23 C 7.360814 5.196060 4.986809 14.384269 4.326840 24 C 2.448983 6.709332 8.678341 5.391741 5.484783 25 C 6.430943 1.323533 1.353615 11.833022 4.039371 26 C 3.734766 7.909833 9.799205 4.832231 6.781707 27 C 2.828001 6.495791 8.631956 4.832480 5.530460 28 C 4.870185 8.771824 10.743028 3.509818 7.876700 29 C 4.212110 7.515914 9.685782 3.509869 6.824040 30 C 5.063484 8.598265 10.693721 2.592090 7.897713 31 C 6.457879 9.732914 11.845742 1.163535 9.213946 32 H 3.327938 4.925409 5.933538 10.929994 2.141520 33 H 2.999325 2.717538 4.209056 9.418478 2.165571 34 H 4.022763 3.298842 3.917530 11.048386 2.202772 35 H 2.764366 5.292317 7.051402 9.268729 2.819078 36 H 4.039504 5.460195 6.747523 11.021543 2.763151 37 H 3.252136 6.374540 7.830148 10.137762 3.497059 38 H 3.752358 1.945285 4.033720 9.615249 1.929745 39 H 5.199039 3.496122 4.751771 11.357860 2.709180 40 H 7.576649 5.867186 5.274215 15.005325 4.724260 41 H 7.518815 5.168794 5.456904 13.820740 4.711589 42 H 6.403073 3.227062 2.154179 12.973212 3.908236 43 H 3.358837 7.255780 8.682532 7.738180 5.766158 44 H 7.142393 2.102567 2.149672 12.020144 4.873401 45 H 4.093866 8.330752 10.071727 5.636194 7.082054 46 H 2.452285 5.728152 7.917360 5.653431 4.738508 47 H 5.836966 9.733126 11.645975 3.491049 8.862081 48 H 4.845906 7.644614 9.863785 3.491083 7.148722 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905661 3.060888 0.000000 15 C 1.502808 2.892033 3.854868 2.489382 0.000000 16 C 3.163008 3.070258 1.395393 3.827781 4.486796 17 C 3.560863 3.635362 1.395886 3.611259 4.890551 18 C 3.665174 4.404011 5.861185 4.277682 2.217226 19 C 4.445691 4.370797 2.449857 4.851618 5.829165 20 C 4.740688 4.792127 2.440265 4.674922 6.151899 21 C 4.803752 2.523866 3.402047 5.991553 5.401028 22 C 3.912916 4.503718 6.154435 4.781121 2.437232 23 C 5.074299 5.062672 2.795197 5.183392 6.522050 24 C 4.924530 5.527640 6.982581 5.318023 3.578027 25 C 5.570233 3.465695 4.006462 6.469731 6.135880 26 C 6.153963 6.680187 8.288256 6.583074 4.722118 27 C 5.200633 5.763095 6.971272 5.365736 4.115760 28 C 7.344215 7.806984 9.382605 7.655718 5.970264 29 C 6.562243 7.035246 8.236707 6.632434 5.501278 30 C 7.522309 7.964477 9.362829 7.679836 6.298498 31 C 8.895471 9.287202 10.656601 8.982911 7.708694 32 H 1.094783 2.806547 2.638644 2.154765 2.114112 33 H 2.845089 1.092472 3.455590 4.187982 2.617994 34 H 2.745417 1.088793 2.861044 4.219343 3.076907 35 H 2.163962 4.187657 3.522271 1.090995 2.739825 36 H 2.169373 4.235437 2.686733 1.093193 3.442198 37 H 2.165092 4.704682 4.007920 1.093087 2.733404 38 H 3.225330 2.418228 2.703102 3.786059 3.728869 39 H 3.745915 3.881396 2.131158 3.614596 4.907352 40 H 5.161781 5.049964 3.426966 5.636441 6.479499 41 H 5.623864 5.704641 3.426534 5.379729 7.006986 42 H 4.969404 2.862399 3.711502 6.238375 5.568266 43 H 4.949662 5.364066 7.153250 5.830700 3.498206 44 H 6.419488 4.448443 4.798521 7.183219 6.978369 45 H 6.339655 6.867035 8.569990 6.883399 4.849161 46 H 4.546917 5.148361 6.111372 4.615899 3.708974 47 H 8.285554 8.718884 10.374730 8.627700 6.868259 48 H 7.027530 7.462883 8.476377 6.967829 6.135378 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620449 6.751666 0.000000 19 C 1.385825 2.786133 7.983549 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439784 4.090465 6.840331 4.147246 4.709964 22 C 6.648510 7.243150 1.373373 8.011349 8.523831 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880890 7.709710 1.467739 9.232358 9.085536 25 C 4.602851 4.080709 7.279541 5.198138 4.728722 26 C 9.106620 9.076534 2.508201 10.473388 10.449394 27 C 8.053443 7.460781 2.478558 9.350521 8.835493 28 C 10.292968 10.057097 3.777477 11.649491 11.439999 29 C 9.369733 8.619476 3.758539 10.646547 9.979854 30 C 10.414143 9.856160 4.267155 11.731519 11.230772 31 C 11.753731 11.065005 5.695684 13.054173 12.426687 32 H 2.755105 3.856970 4.315350 3.989155 4.830253 33 H 4.123338 4.468700 3.612764 5.446804 5.718625 34 H 2.909171 4.161244 4.713636 4.189133 5.156046 35 H 4.550905 3.809521 4.075186 5.572594 4.968489 36 H 3.362219 2.986495 5.339823 4.149025 3.837176 37 H 4.552821 4.616812 4.323537 5.521903 5.572777 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524321 3.870426 2.149189 40 H 2.154289 3.869942 8.651545 1.083857 3.414797 41 H 3.846535 2.167049 8.857359 3.404489 1.084607 42 H 3.347947 4.591111 7.109893 3.980609 5.090020 43 H 7.567313 8.279000 2.219688 8.921913 9.548424 44 H 5.483620 4.605679 7.994930 5.958340 5.140050 45 H 9.245787 9.484201 2.740928 10.618024 10.833705 46 H 7.274603 6.488011 2.666022 8.525480 7.850862 47 H 11.234328 11.094265 4.655302 12.600680 12.476545 48 H 9.697028 8.688900 4.628180 10.915264 10.011797 21 22 23 24 25 21 C 0.000000 22 C 6.853985 0.000000 23 C 4.711877 8.835077 0.000000 24 C 7.860227 2.536350 9.745358 0.000000 25 C 2.089820 7.649736 5.229710 8.000292 0.000000 26 C 8.956404 3.029933 11.059106 1.403614 9.169593 27 C 7.983215 3.768196 9.669894 1.403619 7.768596 28 C 10.003444 4.411563 12.148239 2.425142 10.004807 29 C 9.139079 4.951282 10.892422 2.426003 8.733074 30 C 10.088636 5.212552 12.075857 2.799652 9.808939 31 C 11.323984 6.617405 13.335202 4.228207 10.894805 32 H 4.797838 4.233774 4.857111 5.688928 5.924602 33 H 3.247299 3.775267 6.101368 4.631273 3.889945 34 H 2.645780 4.497513 5.139780 5.981717 4.132600 35 H 6.304791 4.871536 5.719348 4.864112 6.452118 36 H 5.961827 5.803188 4.322942 6.375266 6.415482 37 H 6.876174 4.697767 5.948902 5.370389 7.496875 38 H 3.671115 5.579682 5.075998 5.536530 3.129238 39 H 4.554447 7.206521 3.375028 7.309969 4.103379 40 H 4.637607 8.530743 2.164087 9.965442 5.932719 41 H 5.520002 9.390058 2.146722 9.746106 5.204131 42 H 1.080769 6.922519 4.803384 8.247792 3.149717 43 H 7.584389 1.081201 9.807967 2.945855 8.443403 44 H 3.135163 8.478632 5.778288 8.578890 1.081215 45 H 9.135380 2.738636 11.322594 2.164556 9.573056 46 H 7.325182 4.028999 8.748651 2.148144 7.001356 47 H 10.886306 5.076643 13.148504 3.409853 10.947129 48 H 9.441407 5.892844 11.027372 3.411068 8.806566 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810333 6.134391 8.076454 7.512753 8.386287 33 H 5.731808 4.911139 6.825724 6.150388 7.008248 34 H 7.024748 6.428108 8.244573 7.740977 8.563148 35 H 6.187781 4.660774 7.125644 5.841409 6.979738 36 H 7.661133 6.340312 8.715500 7.574343 8.680330 37 H 6.510393 5.573753 7.606909 6.818016 7.743755 38 H 6.874854 5.163855 7.721994 6.239869 7.448470 39 H 8.704054 6.881573 9.575417 7.946321 9.241482 40 H 11.149976 10.190637 12.375477 11.514707 12.545644 41 H 11.133058 9.363930 12.047887 10.426383 11.729315 42 H 9.279315 8.531161 10.408287 9.744971 10.622548 43 H 2.927579 4.311149 4.259461 5.312245 5.292638 44 H 9.750865 8.196840 10.477792 9.042830 10.155960 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785035 0.000000 33 H 8.323119 3.301014 0.000000 34 H 9.926097 2.578043 1.778474 0.000000 35 H 8.218994 3.061664 4.289500 4.727680 0.000000 36 H 9.955238 2.501202 4.743095 4.520058 1.775665 37 H 9.049615 2.483881 4.905983 4.855765 1.774300 38 H 8.613658 4.033235 2.566670 3.473944 3.486924 39 H 10.381232 4.310308 4.507690 4.621310 3.490956 40 H 13.895291 4.521079 6.125993 4.662538 6.452664 41 H 12.859429 5.808505 6.569962 6.159499 5.525928 42 H 11.905719 4.726886 3.641067 2.544243 6.711915 43 H 6.626664 5.172336 4.590742 5.263001 5.934255 44 H 11.147502 6.857700 4.779904 5.184216 7.047450 45 H 4.583085 6.842667 5.943467 7.047649 6.647630 46 H 4.597651 5.563013 4.412969 5.915865 3.817427 47 H 2.673696 8.957248 7.720631 9.090508 8.141768 48 H 2.673387 8.041576 6.637055 8.267145 6.066346 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983411 4.821882 0.000000 39 H 3.133838 4.672217 2.394668 0.000000 40 H 4.961184 6.180775 6.006827 4.954205 0.000000 41 H 4.505161 6.274350 4.731615 2.501101 4.303187 42 H 6.195780 7.016075 4.496710 5.224877 4.234229 43 H 6.849200 5.674914 6.556655 8.261221 9.376042 44 H 7.091666 8.242643 3.647985 4.460050 6.724187 45 H 7.970154 6.712373 7.409557 9.223220 11.207140 46 H 5.513628 4.974349 4.242925 5.854039 9.416272 47 H 9.700414 8.515546 8.757525 10.637811 13.290363 48 H 7.821830 7.237574 6.324797 7.910424 11.839957 41 42 43 44 45 41 H 0.000000 42 H 5.989778 0.000000 43 H 10.432951 7.587136 0.000000 44 H 5.409285 4.166865 9.274819 0.000000 45 H 11.589689 9.337798 2.281252 10.236691 0.000000 46 H 8.334645 7.935752 4.777580 7.401085 4.298872 47 H 13.105045 11.246563 4.716190 11.429273 2.459455 48 H 10.351870 10.136386 6.332087 8.996001 4.963540 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0628039 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1765592740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1223003503 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3344 2804. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001190 -0.000001812 -0.000001634 2 9 0.000000796 -0.000001187 0.000000963 3 9 -0.000000683 0.000000871 0.000002707 4 8 -0.000000673 0.000000752 0.000000405 5 7 0.000000426 -0.000000695 0.000002133 6 7 0.000000222 -0.000000151 -0.000001389 7 7 -0.000000130 0.000000154 0.000002575 8 7 0.000000245 -0.000000303 0.000003857 9 7 -0.000000815 0.000001231 -0.000003406 10 6 0.000000146 -0.000000098 0.000000767 11 6 0.000000154 0.000000002 -0.000000528 12 6 0.000000527 -0.000000654 0.000001153 13 6 -0.000000115 0.000000367 0.000000951 14 6 -0.000000341 0.000000410 -0.000001333 15 6 0.000000419 -0.000000597 -0.000000883 16 6 0.000000169 -0.000000457 0.000001671 17 6 -0.000000914 0.000001114 0.000001404 18 6 0.000000339 -0.000000772 -0.000001902 19 6 0.000000111 -0.000000170 0.000001883 20 6 -0.000001050 0.000001293 0.000002066 21 6 0.000000721 -0.000000844 0.000003231 22 6 0.000001254 -0.000001531 -0.000001817 23 6 -0.000000445 0.000000784 0.000001995 24 6 0.000000338 -0.000000317 -0.000002164 25 6 -0.000000365 0.000000093 0.000004077 26 6 0.000000709 -0.000000763 -0.000002814 27 6 -0.000000404 0.000000669 -0.000002051 28 6 0.000000244 -0.000000438 -0.000003019 29 6 -0.000000627 0.000000952 -0.000002146 30 6 -0.000000275 0.000000533 -0.000002918 31 6 -0.000000668 0.000000901 -0.000003085 32 1 0.000000542 -0.000000739 -0.000000577 33 1 0.000000524 -0.000000764 0.000000901 34 1 0.000000879 -0.000001403 0.000001081 35 1 -0.000000737 0.000001083 -0.000001300 36 1 -0.000000592 0.000000835 -0.000000901 37 1 -0.000000232 0.000000368 -0.000002076 38 1 -0.000000592 0.000000853 0.000001323 39 1 -0.000001107 0.000001610 0.000001375 40 1 0.000000449 -0.000000685 0.000002013 41 1 -0.000001462 0.000001995 0.000002287 42 1 0.000000953 -0.000001492 0.000003154 43 1 0.000001592 -0.000002079 -0.000002224 44 1 -0.000000551 0.000000668 0.000004230 45 1 0.000001034 -0.000001459 -0.000003016 46 1 -0.000000630 0.000000949 -0.000001427 47 1 0.000000582 -0.000000748 -0.000003584 48 1 -0.000001156 0.000001670 -0.000002009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004230 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 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= 2.64D-11 DEPred=-2.34D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-5.85023429D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190246D-03 Quartic linear search produced a step of -0.76702. Iteration 1 RMS(Cart)= 0.00004240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 -0.00000 0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 -0.00000 0.00000 3.23621 R3 2.55784 -0.00000 -0.00000 0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 -0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 -0.00000 0.00000 -0.00000 2.73025 R9 2.53368 0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 -0.00000 0.00000 2.45205 R11 2.59993 -0.00000 -0.00000 0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 -0.00000 0.00000 2.50222 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19876 0.00000 -0.00000 0.00000 -0.00000 2.19876 R16 2.94146 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0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 -0.00000 0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 -0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 -0.00000 0.00000 1.56207 A2 1.85976 -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 0.000042 0.000004 NO Predicted change in Energy=-3.027905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632913 2.627160 2 9 0 -3.562643 -1.018312 1.751368 3 9 0 -6.953615 -0.906257 -1.480892 4 8 0 -0.769909 0.275715 -1.203488 5 7 0 -2.138943 1.986191 0.764082 6 7 0 1.556365 -1.068367 0.257616 7 7 0 -1.855384 2.696719 -0.349248 8 7 0 -3.726557 3.486156 0.631558 9 7 0 8.613725 0.927751 -1.745963 10 6 0 -1.497855 -0.216108 -0.101700 11 6 0 -0.873059 -1.582477 0.305143 12 6 0 -1.381970 0.793745 1.068182 13 6 0 -2.971752 -0.418648 -0.466331 14 6 0 -0.802269 -2.536185 -0.888779 15 6 0 0.489349 -1.405872 0.914313 16 6 0 -3.934341 -0.803535 0.467697 17 6 0 -3.417781 -0.208107 -1.772175 18 6 0 2.655957 -0.964147 1.077936 19 6 0 -5.274487 -0.974055 0.158758 20 6 0 -4.752331 -0.368038 -2.134224 21 6 0 -3.261085 2.458886 1.325345 22 6 0 2.411909 -1.233577 2.402324 23 6 0 -5.660339 -0.748621 -1.156074 24 6 0 3.943102 -0.572112 0.491570 25 6 0 -2.836265 3.584668 -0.383306 26 6 0 5.139613 -0.645024 1.221760 27 6 0 3.982981 -0.109305 -0.832955 28 6 0 6.342531 -0.258814 0.652487 29 6 0 5.180514 0.278064 -1.414079 30 6 0 6.367938 0.206267 -0.671332 31 6 0 7.605674 0.603734 -1.263615 32 1 0 -1.531020 -2.008844 1.069242 33 1 0 -0.331480 1.063784 1.198739 34 1 0 -1.765595 0.383492 2.000916 35 1 0 -0.133805 -2.135196 -1.652084 36 1 0 -1.794019 -2.674811 -1.327285 37 1 0 -0.424453 -3.511204 -0.570294 38 1 0 -0.985480 1.225358 -1.277950 39 1 0 -2.686375 0.083329 -2.517772 40 1 0 -5.988712 -1.269665 0.918524 41 1 0 -5.088772 -0.202646 -3.151979 42 1 0 -3.687196 2.036015 2.224050 43 1 0 3.095207 -1.209218 3.239883 44 1 0 -2.900725 4.328105 -1.165721 45 1 0 5.137241 -1.017410 2.241153 46 1 0 3.057535 -0.055992 -1.396263 47 1 0 7.264157 -0.319551 1.222257 48 1 0 5.204178 0.637848 -2.437776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454871 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545654 4.266736 6.301764 0.000000 5 N 4.998350 3.468241 6.048739 2.944710 0.000000 6 N 2.562172 5.332732 8.687257 3.058256 4.821009 7 N 5.869802 4.596605 6.344605 2.787337 1.350837 8 N 7.094573 4.644467 5.845481 4.734564 2.188144 9 N 9.345231 12.817270 15.677242 9.421890 11.092361 10 C 3.815786 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105432 6.373410 2.395721 3.814246 12 C 3.593743 2.916441 6.358539 2.409037 1.444788 13 C 4.998381 2.372116 4.137913 2.423563 2.826790 14 C 3.952740 4.110228 6.391112 2.829641 4.997052 15 C 1.749184 4.155658 7.834815 2.983042 4.293783 16 C 5.235002 1.353551 3.594936 3.737816 3.330746 17 C 6.233252 3.618393 3.615851 2.751130 3.589286 18 C 2.536736 6.255192 9.944588 4.298687 5.638622 19 C 6.554717 2.338541 2.347876 4.869175 4.354436 20 C 7.394373 4.115342 2.358425 4.140094 4.557672 21 C 5.883999 3.516154 5.730090 4.167396 1.340768 22 C 1.712529 6.013763 10.143941 5.040218 5.810420 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623804 11.078840 5.079813 6.603820 25 C 7.016580 5.125611 6.190774 3.986440 2.087555 26 C 4.702765 8.726344 12.394303 6.453839 7.753073 27 C 4.966844 8.027543 10.984720 4.782833 6.664801 28 C 6.077139 9.994841 13.481765 7.370018 8.774275 29 C 6.285551 9.388473 12.191971 5.954148 7.825377 30 C 6.759511 10.294926 13.392418 7.157993 8.808834 31 C 8.184059 11.681286 14.638995 8.382219 10.048895 32 H 2.797432 2.360919 6.092899 3.311163 4.052530 33 H 3.241590 3.883418 7.410409 2.565925 2.075255 34 H 3.293324 2.292751 6.379811 3.357263 2.058590 35 H 4.400726 4.958612 6.931767 2.533448 5.181145 36 H 4.822404 3.917923 5.456447 3.125657 5.120326 37 H 3.893452 4.631722 7.088363 3.855000 5.911124 38 H 5.145164 4.566463 6.340631 0.976646 2.465611 39 H 6.426973 4.495221 4.501525 2.331780 3.832902 40 H 6.972898 2.577328 2.611570 5.841835 5.044321 41 H 8.347080 5.199730 2.601008 4.762145 5.369175 42 H 5.780781 3.093195 5.749178 4.832933 2.128633 43 H 2.449400 6.824887 11.106589 6.073523 6.613361 44 H 7.958269 6.126314 6.627503 4.578611 3.128740 45 H 4.435313 8.713660 12.651275 6.959321 8.009132 46 H 4.893347 7.393267 10.047549 3.846624 5.986734 47 H 6.780769 10.862219 14.484345 8.413369 9.692504 48 H 7.109453 9.856416 12.292754 6.111000 8.123506 6 7 8 9 10 6 N 0.000000 7 N 5.117049 0.000000 8 N 6.985182 2.255322 0.000000 9 N 7.602970 10.708983 12.824998 0.000000 10 C 3.191192 2.945110 4.383097 10.308058 0.000000 11 C 2.483680 4.438998 5.825807 10.025335 1.556552 12 C 3.571874 2.419616 3.596777 10.385147 1.549792 13 C 4.631423 3.311420 4.125844 11.733436 1.531781 14 C 3.005307 5.365019 6.865236 10.069487 2.546780 15 C 1.297568 4.891381 6.464189 8.861623 2.529189 16 C 5.501102 4.152257 4.297844 12.858912 2.570165 17 C 5.440793 3.592188 4.418240 12.085032 2.544930 18 C 1.375824 5.982558 7.793647 6.859204 4.382380 19 C 6.832218 5.042114 4.744798 14.146634 3.860735 20 C 6.783142 4.579429 4.853511 13.434332 3.840033 21 C 6.065425 2.199277 1.324117 12.360761 3.507282 22 C 2.314956 6.420916 7.943062 7.768021 4.753065 23 C 7.360813 5.196057 4.986830 14.384265 4.326840 24 C 2.448983 6.709298 8.678294 5.391741 5.484771 25 C 6.430918 1.323533 1.353615 11.832933 4.039375 26 C 3.734764 7.909824 9.799181 4.832231 6.781703 27 C 2.828004 6.495710 8.631865 4.832480 5.530434 28 C 4.870183 8.771800 10.742987 3.509818 7.876692 29 C 4.212113 7.515825 9.685680 3.509869 6.824013 30 C 5.063484 8.598204 10.693643 2.592090 7.897694 31 C 6.457879 9.732845 11.845652 1.163535 9.213925 32 H 3.327939 4.925409 5.933546 10.929996 2.141520 33 H 2.999289 2.717541 4.209053 9.418411 2.165571 34 H 4.022736 3.298841 3.917529 11.048330 2.202771 35 H 2.764372 5.292317 7.051417 9.268751 2.819081 36 H 4.039511 5.460189 6.747539 11.021564 2.763149 37 H 3.252158 6.374538 7.830158 10.137810 3.497060 38 H 3.752348 1.945282 4.033724 9.615214 1.929745 39 H 5.199041 3.496119 4.751788 11.357861 2.709179 40 H 7.576642 5.867184 5.274232 15.005309 4.724261 41 H 7.518820 5.168792 5.456926 13.820748 4.711589 42 H 6.403044 3.227062 2.154179 12.973123 3.908246 43 H 3.358837 7.255795 8.682531 7.738174 5.766165 44 H 7.142370 2.102567 2.149672 12.020052 4.873404 45 H 4.093860 8.330771 10.071733 5.636195 7.082058 46 H 2.452291 5.728040 7.917245 5.653431 4.738471 47 H 5.836964 9.733116 11.645948 3.491050 8.862077 48 H 4.845910 7.644496 9.863655 3.491083 7.148688 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827790 4.486792 17 C 3.560864 3.635362 1.395886 3.611266 4.890554 18 C 3.665174 4.403991 5.861181 4.277687 2.217225 19 C 4.445691 4.370796 2.449857 4.851630 5.829162 20 C 4.740689 4.792127 2.440265 4.674932 6.151901 21 C 4.803758 2.523866 3.402061 5.991565 5.401023 22 C 3.912916 4.503718 6.154437 4.781117 2.437232 23 C 5.074300 5.062672 2.795197 5.183403 6.522050 24 C 4.924530 5.527607 6.982573 5.318035 3.578027 25 C 5.570236 3.465695 4.006469 6.469736 6.135879 26 C 6.153961 6.680171 8.288254 6.583072 4.722116 27 C 5.200637 5.763030 6.971256 5.365770 4.115762 28 C 7.344213 7.806958 9.382599 7.655723 5.970263 29 C 6.562247 7.035179 8.236691 6.632468 5.501280 30 C 7.522310 7.964428 9.362818 7.679857 6.298498 31 C 8.895472 9.287148 10.656588 8.982934 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617987 34 H 2.745414 1.088793 2.861041 4.219342 3.076898 35 H 2.163962 4.187655 3.522285 1.090995 2.739822 36 H 2.169374 4.235437 2.686740 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733407 38 H 3.225330 2.418228 2.703102 3.786057 3.728875 39 H 3.745914 3.881395 2.131157 3.614599 4.907356 40 H 5.161782 5.049964 3.426966 5.636453 6.479494 41 H 5.623865 5.704641 3.426534 5.379738 7.006990 42 H 4.969411 2.862400 3.711520 6.238390 5.568260 43 H 4.949662 5.364071 7.153252 5.830695 3.498206 44 H 6.419490 4.448443 4.798527 7.183223 6.978369 45 H 6.339649 6.867041 8.569992 6.883381 4.849156 46 H 4.546923 5.148276 6.111350 4.615950 3.708978 47 H 8.285551 8.718868 10.374728 8.627698 6.868256 48 H 7.027536 7.462800 8.476356 6.967876 6.135381 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620440 6.751669 0.000000 19 C 1.385825 2.786133 7.983541 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439799 4.090480 6.840303 4.147263 4.709982 22 C 6.648504 7.243156 1.373373 8.011343 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880878 7.709711 1.467739 9.232349 9.085538 25 C 4.602858 4.080718 7.279523 5.198146 4.728733 26 C 9.106612 9.076538 2.508201 10.473381 10.449398 27 C 8.053424 7.460775 2.478558 9.350508 8.835492 28 C 10.292957 10.057099 3.777476 11.649482 11.440003 29 C 9.369713 8.619470 3.758539 10.646533 9.979853 30 C 10.414127 9.856158 4.267155 11.731507 11.230773 31 C 11.753714 11.065002 5.695683 13.054160 12.426689 32 H 2.755101 3.856964 4.315350 3.989150 4.830248 33 H 4.123338 4.468701 3.612738 5.446803 5.718626 34 H 2.909167 4.161241 4.713613 4.189129 5.156043 35 H 4.550919 3.809540 4.075186 5.572612 4.968510 36 H 3.362234 2.986497 5.339827 4.149043 3.837183 37 H 4.552825 4.616815 4.323551 5.521908 5.572782 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524327 3.870426 2.149189 40 H 2.154289 3.869942 8.651535 1.083857 3.414797 41 H 3.846536 2.167049 8.857364 3.404489 1.084607 42 H 3.347969 4.591130 7.109862 3.980633 5.090042 43 H 7.567307 8.279007 2.219687 8.921906 9.548427 44 H 5.483625 4.605687 7.994914 5.958346 5.140059 45 H 9.245782 9.484207 2.740927 10.618019 10.833709 46 H 7.274580 6.488002 2.666022 8.525463 7.850859 47 H 11.234320 11.094270 4.655302 12.600674 12.476550 48 H 9.697004 8.688892 4.628180 10.915248 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853978 0.000000 23 C 4.711895 8.835075 0.000000 24 C 7.860180 2.536349 9.745356 0.000000 25 C 2.089819 7.649741 5.229719 8.000253 0.000000 26 C 8.956379 3.029934 11.059104 1.403614 9.169578 27 C 7.983129 3.768193 9.669888 1.403619 7.768509 28 C 10.003403 4.411563 12.148238 2.425141 10.004775 29 C 9.138983 4.951279 10.892416 2.426003 8.732976 30 C 10.088562 5.212550 12.075853 2.799651 9.808868 31 C 11.323902 6.617403 13.335198 4.228206 10.894723 32 H 4.797846 4.233773 4.857105 5.688929 5.924605 33 H 3.247295 3.775270 6.101368 4.631230 3.889945 34 H 2.645779 4.497508 5.139776 5.981682 4.132600 35 H 6.304803 4.871529 5.719369 4.864119 6.452127 36 H 5.961843 5.803185 4.322957 6.375275 6.415486 37 H 6.876183 4.697764 5.948907 5.370415 7.496880 38 H 3.671118 5.579698 5.075997 5.536517 3.129239 39 H 4.554460 7.206531 3.375028 7.309974 4.103388 40 H 4.637622 8.530732 2.164087 9.965430 5.932726 41 H 5.520020 9.390064 2.146722 9.746112 5.204141 42 H 1.080769 6.922506 4.803407 8.247743 3.149717 43 H 7.584384 1.081201 9.807964 2.945853 8.443411 44 H 3.135163 8.478639 5.778296 8.578853 1.081215 45 H 9.135382 2.738639 11.322594 2.164555 9.573072 46 H 7.325075 4.028995 8.748643 2.148144 7.001241 47 H 10.886278 5.076644 13.148503 3.409853 10.947112 48 H 9.441289 5.892840 11.027365 3.411068 8.806436 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134395 8.076453 7.512757 8.386289 33 H 5.731790 4.911058 6.825692 6.150305 7.008188 34 H 7.024730 6.428048 8.244545 7.740913 8.563100 35 H 6.187773 4.660808 7.125643 5.841443 6.979756 36 H 7.661130 6.340340 8.715502 7.574372 8.680347 37 H 6.510398 5.573812 7.606925 6.818078 7.743796 38 H 6.874857 5.163812 7.721988 6.239822 7.448442 39 H 8.704062 6.881572 9.575425 7.946320 9.241485 40 H 11.149967 10.190622 12.375466 11.514691 12.545629 41 H 11.133066 9.363935 12.047896 10.426390 11.729323 42 H 9.279285 8.531078 10.408241 9.744879 10.622473 43 H 2.927581 4.311143 4.259460 5.312238 5.292633 44 H 9.750853 8.196753 10.477762 9.042729 10.155889 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323055 3.301017 0.000000 34 H 9.926044 2.578045 1.778475 0.000000 35 H 8.219014 3.061664 4.289492 4.727678 0.000000 36 H 9.955257 2.501204 4.743091 4.520061 1.775665 37 H 9.049660 2.483878 4.905980 4.855763 1.774301 38 H 8.613626 4.033235 2.566673 3.473943 3.486926 39 H 10.381234 4.310302 4.507691 4.621307 3.490972 40 H 13.895276 4.521075 6.125993 4.662534 6.452682 41 H 12.859437 5.808499 6.569964 6.159496 5.525951 42 H 11.905635 4.726898 3.641061 2.544243 6.711930 43 H 6.626659 5.172335 4.590750 5.262999 5.934247 44 H 11.147419 6.857702 4.779904 5.184215 7.047458 45 H 4.583085 6.842662 5.943476 7.047651 6.647606 46 H 4.597651 5.563020 4.412863 5.915789 3.817485 47 H 2.673696 8.957246 7.720613 9.090489 8.141759 48 H 2.673387 8.041582 6.636955 8.267068 6.066395 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983402 4.821882 0.000000 39 H 3.133831 4.672219 2.394668 0.000000 40 H 4.961204 6.180781 6.006826 4.954205 0.000000 41 H 4.505165 6.274354 4.731615 2.501101 4.303187 42 H 6.195804 7.016087 4.496714 5.224892 4.234252 43 H 6.849198 5.674909 6.556674 8.261232 9.376030 44 H 7.091667 8.242647 3.647986 4.460058 6.724193 45 H 7.970138 6.712353 7.409576 9.223230 11.207132 46 H 5.513669 4.974431 4.242857 5.854033 9.416254 47 H 9.700410 8.515551 8.757527 10.637820 13.290354 48 H 7.821871 7.237652 6.324732 7.910419 11.839938 41 42 43 44 45 41 H 0.000000 42 H 5.989800 0.000000 43 H 10.432957 7.587123 0.000000 44 H 5.409295 4.166864 9.274831 0.000000 45 H 11.589696 9.337793 2.281262 10.236710 0.000000 46 H 8.334648 7.935652 4.777573 7.400968 4.298872 47 H 13.105054 11.246529 4.716192 11.429259 2.459457 48 H 10.351876 10.136273 6.332079 8.995865 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1770861788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228273067 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-108094.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2570. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3610 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3344 2804. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001247 -0.000001693 -0.000001387 2 9 0.000000839 -0.000001201 0.000001055 3 9 -0.000000669 0.000000887 0.000002687 4 8 -0.000000554 0.000000767 0.000000569 5 7 0.000000411 -0.000000474 0.000002345 6 7 0.000000134 -0.000000200 -0.000001389 7 7 -0.000000206 0.000000200 0.000002669 8 7 0.000000232 -0.000000445 0.000004078 9 7 -0.000000858 0.000001213 -0.000003372 10 6 -0.000000040 0.000000032 0.000000627 11 6 0.000000173 -0.000000250 -0.000000610 12 6 0.000000457 -0.000000756 0.000001217 13 6 -0.000000179 0.000000259 0.000001116 14 6 -0.000000383 0.000000597 -0.000001268 15 6 0.000000459 -0.000000595 -0.000001153 16 6 0.000000241 -0.000000370 0.000001327 17 6 -0.000000824 0.000001120 0.000001484 18 6 0.000000542 -0.000000644 -0.000001844 19 6 0.000000070 -0.000000176 0.000001853 20 6 -0.000000977 0.000001336 0.000002010 21 6 0.000000571 -0.000000959 0.000003148 22 6 0.000001168 -0.000001622 -0.000001940 23 6 -0.000000532 0.000000685 0.000002180 24 6 0.000000240 -0.000000316 -0.000002193 25 6 -0.000000149 0.000000168 0.000003698 26 6 0.000000528 -0.000000736 -0.000002786 27 6 -0.000000402 0.000000517 -0.000001890 28 6 0.000000310 -0.000000424 -0.000002986 29 6 -0.000000779 0.000000974 -0.000002275 30 6 -0.000000368 0.000000482 -0.000002777 31 6 -0.000000348 0.000000972 -0.000003251 32 1 0.000000549 -0.000000752 -0.000000575 33 1 0.000000550 -0.000000803 0.000000859 34 1 0.000000964 -0.000001340 0.000001109 35 1 -0.000000748 0.000001072 -0.000001316 36 1 -0.000000586 0.000000831 -0.000000888 37 1 -0.000000213 0.000000357 -0.000002082 38 1 -0.000000595 0.000000819 0.000001291 39 1 -0.000001172 0.000001601 0.000001337 40 1 0.000000455 -0.000000680 0.000002000 41 1 -0.000001464 0.000002000 0.000002276 42 1 0.000001026 -0.000001510 0.000003108 43 1 0.000001543 -0.000002117 -0.000002215 44 1 -0.000000592 0.000000722 0.000004228 45 1 0.000001072 -0.000001412 -0.000003050 46 1 -0.000000629 0.000000937 -0.000001438 47 1 0.000000610 -0.000000724 -0.000003576 48 1 -0.000001124 0.000001650 -0.000002010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004228 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000024 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= 2.73D-12 DEPred=-3.03D-11 R=-9.01D-02 Trust test=-9.01D-02 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-9.37284483D-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= 1.87190242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 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-0.00000 -3.13173 D102 0.02244 0.00000 0.00000 -0.00000 -0.00000 0.02243 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12119 D105 3.13345 -0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.197229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632907 2.627158 2 9 0 -3.562646 -1.018316 1.751364 3 9 0 -6.953611 -0.906255 -1.480904 4 8 0 -0.769907 0.275726 -1.203480 5 7 0 -2.138949 1.986190 0.764097 6 7 0 1.556367 -1.068367 0.257614 7 7 0 -1.855390 2.696725 -0.349228 8 7 0 -3.726572 3.486145 0.631574 9 7 0 8.613731 0.927732 -1.745972 10 6 0 -1.497855 -0.216104 -0.101696 11 6 0 -0.873058 -1.582473 0.305139 12 6 0 -1.381973 0.793744 1.068191 13 6 0 -2.971751 -0.418644 -0.466331 14 6 0 -0.802267 -2.536175 -0.888787 15 6 0 0.489350 -1.405870 0.914310 16 6 0 -3.934342 -0.803535 0.467693 17 6 0 -3.417777 -0.208098 -1.772175 18 6 0 2.655959 -0.964145 1.077935 19 6 0 -5.274487 -0.974056 0.158751 20 6 0 -4.752327 -0.368030 -2.134228 21 6 0 -3.261097 2.458874 1.325357 22 6 0 2.411909 -1.233572 2.402322 23 6 0 -5.660336 -0.748618 -1.156082 24 6 0 3.943104 -0.572114 0.491568 25 6 0 -2.836276 3.584668 -0.383286 26 6 0 5.139610 -0.644988 1.221771 27 6 0 3.982990 -0.109347 -0.832971 28 6 0 6.342529 -0.258783 0.652496 29 6 0 5.180524 0.278017 -1.414098 30 6 0 6.367942 0.206256 -0.671338 31 6 0 7.605679 0.603719 -1.263623 32 1 0 -1.531018 -2.008846 1.069237 33 1 0 -0.331484 1.063785 1.198749 34 1 0 -1.765597 0.383485 2.000924 35 1 0 -0.133806 -2.135180 -1.652091 36 1 0 -1.794017 -2.674802 -1.327292 37 1 0 -0.424447 -3.511194 -0.570308 38 1 0 -0.985481 1.225370 -1.277938 39 1 0 -2.686371 0.083341 -2.517770 40 1 0 -5.988713 -1.269669 0.918513 41 1 0 -5.088765 -0.202635 -3.151984 42 1 0 -3.687210 2.035995 2.224057 43 1 0 3.095206 -1.209215 3.239882 44 1 0 -2.900738 4.328109 -1.165697 45 1 0 5.137234 -1.017338 2.241177 46 1 0 3.057549 -0.056062 -1.396289 47 1 0 7.264150 -0.319490 1.222276 48 1 0 5.204193 0.637769 -2.437805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545647 4.266736 6.301764 0.000000 5 N 4.998341 3.468236 6.048738 2.944710 0.000000 6 N 2.562172 5.332737 8.687258 3.058257 4.821017 7 N 5.869793 4.596601 6.344604 2.787338 1.350837 8 N 7.094565 4.644455 5.845469 4.734561 2.188144 9 N 9.345233 12.817278 15.677242 9.421894 11.092381 10 C 3.815781 2.888034 5.669550 1.409160 2.451672 11 C 2.840281 3.105434 6.373410 2.395721 3.814247 12 C 3.593735 2.916439 6.358539 2.409036 1.444788 13 C 4.998379 2.372116 4.137913 2.423563 2.826790 14 C 3.952744 4.110229 6.391109 2.829641 4.997052 15 C 1.749184 4.155662 7.834815 2.983040 4.293784 16 C 5.235002 1.353551 3.594936 3.737816 3.330744 17 C 6.233249 3.618393 3.615851 2.751130 3.589287 18 C 2.536737 6.255197 9.944588 4.298685 5.638627 19 C 6.554718 2.338541 2.347876 4.869175 4.354434 20 C 7.394371 4.115342 2.358425 4.140094 4.557673 21 C 5.883991 3.516143 5.730082 4.167394 1.340768 22 C 1.712529 6.013766 10.143941 5.040213 5.810418 23 C 7.505943 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623809 11.078840 5.079813 6.603829 25 C 7.016572 5.125603 6.190767 3.986439 2.087555 26 C 4.702765 8.726345 12.394301 6.453833 7.753063 27 C 4.966845 8.027554 10.984722 4.782843 6.664836 28 C 6.077140 9.994843 13.481763 7.370013 8.774270 29 C 6.285552 9.388484 12.191972 5.954158 7.825411 30 C 6.759512 10.294933 13.392418 7.157995 8.808850 31 C 8.184060 11.681294 14.638994 8.382222 10.048913 32 H 2.797433 2.360923 6.092901 3.311163 4.052530 33 H 3.241581 3.883418 7.410409 2.565922 2.075255 34 H 3.293316 2.292752 6.379815 3.357263 2.058590 35 H 4.400730 4.958612 6.931761 2.533446 5.181145 36 H 4.822407 3.917923 5.456443 3.125660 5.120326 37 H 3.893459 4.631727 7.088362 3.854999 5.911124 38 H 5.145157 4.566462 6.340630 0.976646 2.465612 39 H 6.426969 4.495221 4.501525 2.331781 3.832905 40 H 6.972900 2.577329 2.611570 5.841835 5.044318 41 H 8.347077 5.199730 2.601008 4.762145 5.369177 42 H 5.780774 3.093181 5.749169 4.832930 2.128633 43 H 2.449399 6.824889 11.106589 6.073518 6.613357 44 H 7.958261 6.126306 6.627496 4.578610 3.128740 45 H 4.435313 8.713657 12.651274 6.959310 8.009106 46 H 4.893348 7.393283 10.047552 3.846645 5.986790 47 H 6.780769 10.862218 14.484343 8.413361 9.692489 48 H 7.109454 9.856430 12.292756 6.111015 8.123555 6 7 8 9 10 6 N 0.000000 7 N 5.117056 0.000000 8 N 6.985189 2.255322 0.000000 9 N 7.602970 10.709003 12.825026 0.000000 10 C 3.191195 2.945110 4.383093 10.308064 0.000000 11 C 2.483680 4.438999 5.825804 10.025335 1.556552 12 C 3.571881 2.419616 3.596776 10.385161 1.549792 13 C 4.631424 3.311420 4.125836 11.733440 1.531781 14 C 3.005304 5.365020 6.865231 10.069480 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529188 16 C 5.501105 4.152255 4.297834 12.858916 2.570165 17 C 5.440792 3.592190 4.418234 12.085032 2.544930 18 C 1.375824 5.982561 7.793652 6.859205 4.382381 19 C 6.832220 5.042112 4.744786 14.146638 3.860735 20 C 6.783141 4.579431 4.853503 13.434331 3.840033 21 C 6.065432 2.199277 1.324117 12.360785 3.507279 22 C 2.314956 6.420912 7.943061 7.768023 4.753062 23 C 7.360813 5.196057 4.986819 14.384266 4.326840 24 C 2.448983 6.709306 8.678306 5.391741 5.484774 25 C 6.430925 1.323533 1.353615 11.832958 4.039373 26 C 3.734766 7.909812 9.799172 4.832231 6.781700 27 C 2.828001 6.495747 8.631906 4.832481 5.530445 28 C 4.870185 8.771793 10.742984 3.509818 7.876690 29 C 4.212111 7.515862 9.685722 3.509870 6.824023 30 C 5.063484 8.598220 10.693664 2.592090 7.897699 31 C 6.457879 9.732863 11.845677 1.163535 9.213931 32 H 3.327939 4.925409 5.933542 10.929996 2.141520 33 H 2.999298 2.717539 4.209054 9.418427 2.165570 34 H 4.022741 3.298841 3.917529 11.048343 2.202772 35 H 2.764371 5.292317 7.051411 9.268745 2.819080 36 H 4.039509 5.460190 6.747532 11.021559 2.763150 37 H 3.252151 6.374538 7.830153 10.137797 3.497059 38 H 3.752351 1.945284 4.033723 9.615223 1.929745 39 H 5.199039 3.496123 4.751785 11.357859 2.709179 40 H 7.576645 5.867181 5.274219 15.005314 4.724261 41 H 7.518818 5.168794 5.456919 13.820745 4.711589 42 H 6.403051 3.227062 2.154179 12.973147 3.908242 43 H 3.358837 7.255789 8.682530 7.738178 5.766162 44 H 7.142377 2.102567 2.149672 12.020078 4.873402 45 H 4.093865 8.330741 10.071704 5.636194 7.082050 46 H 2.452285 5.728101 7.917307 5.653432 4.738490 47 H 5.836966 9.733098 11.645933 3.491050 8.862072 48 H 4.845907 7.644551 9.863716 3.491084 7.148702 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060893 0.000000 15 C 1.502808 2.892028 3.854868 2.489382 0.000000 16 C 3.163010 3.070258 1.395394 3.827790 4.486794 17 C 3.560863 3.635363 1.395886 3.611262 4.890552 18 C 3.665174 4.403994 5.861182 4.277686 2.217226 19 C 4.445692 4.370796 2.449857 4.851629 5.829163 20 C 4.740688 4.792128 2.440265 4.674928 6.151900 21 C 4.803755 2.523866 3.402055 5.991560 5.401023 22 C 3.912916 4.503716 6.154435 4.781119 2.437232 23 C 5.074300 5.062673 2.795197 5.183401 6.522050 24 C 4.924530 5.527614 6.982575 5.318032 3.578027 25 C 5.570234 3.465695 4.006465 6.469733 6.135879 26 C 6.153963 6.680164 8.288251 6.583080 4.722118 27 C 5.200634 5.763056 6.971263 5.365752 4.115760 28 C 7.344215 7.806955 9.382598 7.655728 5.970264 29 C 6.562244 7.035204 8.236697 6.632451 5.501278 30 C 7.522309 7.964439 9.362820 7.679851 6.298498 31 C 8.895472 9.287161 10.656591 8.982928 7.708695 32 H 1.094783 2.806550 2.638640 2.154765 2.114112 33 H 2.845088 1.092472 3.455590 4.187978 2.617989 34 H 2.745415 1.088793 2.861043 4.219342 3.076899 35 H 2.163962 4.187655 3.522280 1.090995 2.739823 36 H 2.169374 4.235437 2.686738 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703102 3.786057 3.728873 39 H 3.745913 3.881397 2.131158 3.614595 4.907354 40 H 5.161783 5.049963 3.426966 5.636453 6.479496 41 H 5.623864 5.704643 3.426534 5.379734 7.006988 42 H 4.969407 2.862400 3.711513 6.238384 5.568260 43 H 4.949662 5.364067 7.153250 5.830697 3.498206 44 H 6.419488 4.448442 4.798523 7.183221 6.978369 45 H 6.339654 6.867021 8.569986 6.883401 4.849160 46 H 4.546917 5.148319 6.111362 4.615918 3.708975 47 H 8.285554 8.718857 10.374724 8.627709 6.868259 48 H 7.027531 7.462836 8.476366 6.967850 6.135379 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620442 6.751667 0.000000 19 C 1.385825 2.786133 7.983544 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439790 4.090476 6.840309 4.147253 4.709976 22 C 6.648505 7.243153 1.373373 8.011344 8.523833 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880881 7.709709 1.467739 9.232351 9.085537 25 C 4.602851 4.080715 7.279527 5.198138 4.728729 26 C 9.106612 9.076534 2.508201 10.473381 10.449395 27 C 8.053432 7.460778 2.478558 9.350514 8.835493 28 C 10.292957 10.057096 3.777477 11.649483 11.439999 29 C 9.369720 8.619473 3.758539 10.646538 9.979854 30 C 10.414131 9.856158 4.267155 11.731510 11.230772 31 C 11.753719 11.065002 5.695684 13.054164 12.426687 32 H 2.755104 3.856964 4.315350 3.989152 4.830248 33 H 4.123338 4.468701 3.612743 5.446804 5.718626 34 H 2.909170 4.161244 4.713616 4.189132 5.156046 35 H 4.550917 3.809532 4.075187 5.572608 4.968502 36 H 3.362232 2.986494 5.339827 4.149040 3.837179 37 H 4.552826 4.616812 4.323548 5.521909 5.572780 38 H 3.982394 2.866212 4.858415 5.029624 4.178670 39 H 3.355141 1.084345 6.524324 3.870426 2.149189 40 H 2.154289 3.869942 8.651539 1.083857 3.414797 41 H 3.846535 2.167049 8.857362 3.404489 1.084607 42 H 3.347957 4.591125 7.109869 3.980621 5.090036 43 H 7.567308 8.279004 2.219688 8.921907 9.548425 44 H 5.483618 4.605684 7.994918 5.958339 5.140054 45 H 9.245779 9.484201 2.740928 10.618017 10.833705 46 H 7.274591 6.488008 2.666022 8.525472 7.850862 47 H 11.234318 11.094265 4.655302 12.600672 12.476545 48 H 9.697014 8.688896 4.628180 10.915255 10.011797 21 22 23 24 25 21 C 0.000000 22 C 6.853978 0.000000 23 C 4.711887 8.835075 0.000000 24 C 7.860192 2.536350 9.745356 0.000000 25 C 2.089820 7.649738 5.229713 8.000263 0.000000 26 C 8.956371 3.029932 11.059103 1.403614 9.169567 27 C 7.983166 3.768196 9.669891 1.403619 7.768549 28 C 10.003401 4.411562 12.148236 2.425142 10.004770 29 C 9.139021 4.951282 10.892418 2.426003 8.733017 30 C 10.088581 5.212552 12.075853 2.799652 9.808887 31 C 11.323924 6.617405 13.335199 4.228207 10.894746 32 H 4.797842 4.233773 4.857107 5.688929 5.924603 33 H 3.247297 3.775267 6.101368 4.631239 3.889945 34 H 2.645780 4.497505 5.139780 5.981688 4.132600 35 H 6.304798 4.871532 5.719363 4.864118 6.452122 36 H 5.961837 5.803187 4.322953 6.375273 6.415483 37 H 6.876179 4.697766 5.948907 5.370408 7.496877 38 H 3.671118 5.579692 5.075997 5.536520 3.129239 39 H 4.554459 7.206526 3.375028 7.309971 4.103388 40 H 4.637612 8.530735 2.164087 9.965434 5.932717 41 H 5.520016 9.390061 2.146722 9.746109 5.204139 42 H 1.080769 6.922507 4.803398 8.247754 3.149717 43 H 7.584383 1.081201 9.807964 2.945855 8.443408 44 H 3.135163 8.478636 5.778289 8.578863 1.081215 45 H 9.135356 2.738635 11.322592 2.164555 9.573041 46 H 7.325131 4.028999 8.748648 2.148144 7.001304 47 H 10.886265 5.076642 13.148500 3.409853 10.947095 48 H 9.441342 5.892843 11.027369 3.411068 8.806498 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810334 6.134392 8.076455 7.512754 8.386289 33 H 5.731780 4.911091 6.825688 6.150336 7.008202 34 H 7.024722 6.428071 8.244542 7.740935 8.563110 35 H 6.187784 4.660790 7.125650 5.841426 6.979751 36 H 7.661139 6.340325 8.715508 7.574357 8.680343 37 H 6.510409 5.573783 7.606931 6.818050 7.743785 38 H 6.874847 5.163832 7.721982 6.239842 7.448448 39 H 8.704057 6.881573 9.575420 7.946321 9.241483 40 H 11.149968 10.190628 12.375467 11.514698 12.545633 41 H 11.133062 9.363934 12.047891 10.426388 11.729319 42 H 9.279278 8.531113 10.408240 9.744914 10.622492 43 H 2.927578 4.311149 4.259459 5.312244 5.292637 44 H 9.750841 8.196794 10.477756 9.042773 10.155909 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323070 3.301017 0.000000 34 H 9.926056 2.578045 1.778474 0.000000 35 H 8.219008 3.061664 4.289493 4.727678 0.000000 36 H 9.955252 2.501203 4.743092 4.520061 1.775665 37 H 9.049648 2.483879 4.905980 4.855764 1.774301 38 H 8.613634 4.033235 2.566671 3.473944 3.486924 39 H 10.381232 4.310302 4.507691 4.621310 3.490963 40 H 13.895280 4.521078 6.125993 4.662536 6.452679 41 H 12.859433 5.808499 6.569963 6.159500 5.525942 42 H 11.905657 4.726892 3.641064 2.544243 6.711923 43 H 6.626662 5.172335 4.590747 5.262995 5.934251 44 H 11.147442 6.857700 4.779904 5.184215 7.047454 45 H 4.583085 6.842668 5.943450 7.047630 6.647628 46 H 4.597652 5.563014 4.412916 5.915825 3.817448 47 H 2.673696 8.957249 7.720599 9.090478 8.141773 48 H 2.673388 8.041577 6.636997 8.267100 6.066368 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983404 4.821881 0.000000 39 H 3.133829 4.672215 2.394669 0.000000 40 H 4.961202 6.180783 6.006826 4.954205 0.000000 41 H 4.505161 6.274351 4.731615 2.501101 4.303187 42 H 6.195795 7.016082 4.496713 5.224889 4.234239 43 H 6.849199 5.674911 6.556669 8.261228 9.376033 44 H 7.091665 8.242644 3.647986 4.460058 6.724184 45 H 7.970156 6.712381 7.409557 9.223224 11.207132 46 H 5.513642 4.974383 4.242895 5.854038 9.416263 47 H 9.700421 8.515566 8.757515 10.637814 13.290353 48 H 7.821848 7.237612 6.324763 7.910422 11.839947 41 42 43 44 45 41 H 0.000000 42 H 5.989794 0.000000 43 H 10.432954 7.587124 0.000000 44 H 5.409292 4.166865 9.274827 0.000000 45 H 11.589692 9.337770 2.281251 10.236678 0.000000 46 H 8.334649 7.935703 4.777579 7.401034 4.298872 47 H 13.105049 11.246517 4.716189 11.429240 2.459456 48 H 10.351874 10.136323 6.332086 8.995930 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1771155914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228566938 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3540. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3540. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1466 488. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001222 -0.000001780 -0.000001483 2 9 0.000000812 -0.000001209 0.000000978 3 9 -0.000000709 0.000000872 0.000002683 4 8 -0.000000544 0.000000765 0.000000491 5 7 0.000000318 -0.000000653 0.000002328 6 7 0.000000192 -0.000000145 -0.000001387 7 7 -0.000000137 0.000000191 0.000002644 8 7 0.000000299 -0.000000440 0.000003970 9 7 -0.000000843 0.000001222 -0.000003394 10 6 -0.000000021 0.000000003 0.000000700 11 6 0.000000180 -0.000000163 -0.000000631 12 6 0.000000552 -0.000000701 0.000001155 13 6 -0.000000179 0.000000309 0.000001048 14 6 -0.000000384 0.000000490 -0.000001276 15 6 0.000000450 -0.000000587 -0.000000991 16 6 0.000000205 -0.000000393 0.000001498 17 6 -0.000000841 0.000001115 0.000001455 18 6 0.000000435 -0.000000773 -0.000001888 19 6 0.000000101 -0.000000177 0.000001855 20 6 -0.000001038 0.000001319 0.000002031 21 6 0.000000686 -0.000000893 0.000003158 22 6 0.000001162 -0.000001513 -0.000001857 23 6 -0.000000425 0.000000721 0.000002144 24 6 0.000000291 -0.000000289 -0.000002183 25 6 -0.000000346 0.000000227 0.000003837 26 6 0.000000680 -0.000000744 -0.000002819 27 6 -0.000000366 0.000000622 -0.000001989 28 6 0.000000269 -0.000000391 -0.000003124 29 6 -0.000000592 0.000000959 -0.000002140 30 6 -0.000000312 0.000000512 -0.000002872 31 6 -0.000000661 0.000000876 -0.000003083 32 1 0.000000538 -0.000000740 -0.000000563 33 1 0.000000554 -0.000000789 0.000000890 34 1 0.000000905 -0.000001373 0.000001090 35 1 -0.000000734 0.000001085 -0.000001310 36 1 -0.000000580 0.000000836 -0.000000887 37 1 -0.000000223 0.000000364 -0.000002084 38 1 -0.000000623 0.000000825 0.000001314 39 1 -0.000001143 0.000001619 0.000001358 40 1 0.000000461 -0.000000687 0.000002008 41 1 -0.000001462 0.000002001 0.000002276 42 1 0.000001003 -0.000001491 0.000003090 43 1 0.000001563 -0.000002100 -0.000002226 44 1 -0.000000571 0.000000707 0.000004235 45 1 0.000001064 -0.000001458 -0.000003031 46 1 -0.000000638 0.000000948 -0.000001443 47 1 0.000000584 -0.000000755 -0.000003579 48 1 -0.000001152 0.000001656 -0.000001995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004235 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000027 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= 1.36D-12 DEPred=-6.20D-12 R=-2.20D-01 Trust test=-2.20D-01 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.24487395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190244D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 -0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 -0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 -0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 -0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A85 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 0.00000 0.00000 -0.00000 -0.00000 3.12622 D5 -2.85312 -0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 -0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 0.00000 0.00000 0.00000 0.00000 3.00616 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01163 -0.00000 0.00000 0.00000 0.00000 -1.01163 D11 1.06832 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.744103D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632913 2.627160 2 9 0 -3.562644 -1.018311 1.751368 3 9 0 -6.953614 -0.906258 -1.480894 4 8 0 -0.769909 0.275715 -1.203487 5 7 0 -2.138944 1.986192 0.764082 6 7 0 1.556365 -1.068366 0.257617 7 7 0 -1.855387 2.696719 -0.349249 8 7 0 -3.726559 3.486156 0.631558 9 7 0 8.613725 0.927752 -1.745963 10 6 0 -1.497855 -0.216108 -0.101699 11 6 0 -0.873059 -1.582475 0.305144 12 6 0 -1.381971 0.793746 1.068182 13 6 0 -2.971752 -0.418648 -0.466331 14 6 0 -0.802269 -2.536184 -0.888778 15 6 0 0.489349 -1.405870 0.914313 16 6 0 -3.934342 -0.803534 0.467697 17 6 0 -3.417781 -0.208107 -1.772175 18 6 0 2.655958 -0.964148 1.077936 19 6 0 -5.274487 -0.974055 0.158758 20 6 0 -4.752331 -0.368039 -2.134225 21 6 0 -3.261087 2.458886 1.325345 22 6 0 2.411910 -1.233578 2.402324 23 6 0 -5.660338 -0.748621 -1.156075 24 6 0 3.943103 -0.572114 0.491570 25 6 0 -2.836267 3.584668 -0.383307 26 6 0 5.139615 -0.645027 1.221759 27 6 0 3.982981 -0.109304 -0.832955 28 6 0 6.342532 -0.258817 0.652486 29 6 0 5.180514 0.278065 -1.414079 30 6 0 6.367939 0.206267 -0.671332 31 6 0 7.605675 0.603735 -1.263615 32 1 0 -1.531019 -2.008843 1.069243 33 1 0 -0.331481 1.063786 1.198740 34 1 0 -1.765596 0.383493 2.000917 35 1 0 -0.133807 -2.135194 -1.652084 36 1 0 -1.794019 -2.674812 -1.327282 37 1 0 -0.424451 -3.511202 -0.570293 38 1 0 -0.985481 1.225359 -1.277949 39 1 0 -2.686375 0.083328 -2.517772 40 1 0 -5.988713 -1.269664 0.918523 41 1 0 -5.088771 -0.202647 -3.151980 42 1 0 -3.687198 2.036016 2.224050 43 1 0 3.095209 -1.209220 3.239882 44 1 0 -2.900728 4.328104 -1.165722 45 1 0 5.137242 -1.017414 2.241152 46 1 0 3.057536 -0.055989 -1.396263 47 1 0 7.264158 -0.319555 1.222255 48 1 0 5.204178 0.637852 -2.437775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545654 4.266737 6.301764 0.000000 5 N 4.998352 3.468240 6.048738 2.944710 0.000000 6 N 2.562172 5.332734 8.687258 3.058256 4.821011 7 N 5.869803 4.596604 6.344603 2.787336 1.350837 8 N 7.094576 4.644466 5.845480 4.734564 2.188144 9 N 9.345231 12.817272 15.677242 9.421891 11.092363 10 C 3.815786 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395721 3.814247 12 C 3.593745 2.916441 6.358538 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952740 4.110228 6.391112 2.829641 4.997052 15 C 1.749184 4.155660 7.834815 2.983042 4.293784 16 C 5.235003 1.353551 3.594936 3.737817 3.330746 17 C 6.233252 3.618393 3.615851 2.751130 3.589286 18 C 2.536736 6.255194 9.944589 4.298688 5.638625 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394373 4.115342 2.358425 4.140094 4.557672 21 C 5.884001 3.516153 5.730090 4.167396 1.340768 22 C 1.712529 6.013765 10.143942 5.040219 5.810424 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623806 11.078840 5.079814 6.603823 25 C 7.016582 5.125610 6.190772 3.986440 2.087555 26 C 4.702765 8.726347 12.394303 6.453840 7.753077 27 C 4.966844 8.027545 10.984720 4.782834 6.664803 28 C 6.077139 9.994843 13.481765 7.370019 8.774278 29 C 6.285551 9.388475 12.191971 5.954149 7.825379 30 C 6.759511 10.294927 13.392418 7.157994 8.808837 31 C 8.184059 11.681288 14.638995 8.382220 10.048897 32 H 2.797432 2.360921 6.092900 3.311163 4.052530 33 H 3.241592 3.883418 7.410409 2.565925 2.075255 34 H 3.293327 2.292751 6.379811 3.357263 2.058590 35 H 4.400726 4.958612 6.931765 2.533446 5.181144 36 H 4.822403 3.917923 5.456447 3.125658 5.120326 37 H 3.893451 4.631724 7.088364 3.855000 5.911124 38 H 5.145165 4.566463 6.340630 0.976647 2.465611 39 H 6.426973 4.495221 4.501525 2.331780 3.832902 40 H 6.972900 2.577328 2.611570 5.841835 5.044320 41 H 8.347080 5.199730 2.601008 4.762145 5.369175 42 H 5.780784 3.093196 5.749179 4.832934 2.128633 43 H 2.449400 6.824890 11.106590 6.073524 6.613365 44 H 7.958271 6.126313 6.627501 4.578610 3.128740 45 H 4.435313 8.713662 12.651276 6.959322 8.009137 46 H 4.893347 7.393268 10.047549 3.846625 5.986735 47 H 6.780769 10.862221 14.484346 8.413371 9.692509 48 H 7.109453 9.856417 12.292754 6.111000 8.123506 6 7 8 9 10 6 N 0.000000 7 N 5.117050 0.000000 8 N 6.985183 2.255322 0.000000 9 N 7.602970 10.708985 12.825001 0.000000 10 C 3.191193 2.945109 4.383097 10.308059 0.000000 11 C 2.483680 4.438998 5.825807 10.025336 1.556551 12 C 3.571876 2.419616 3.596777 10.385149 1.549792 13 C 4.631423 3.311419 4.125844 11.733437 1.531781 14 C 3.005306 5.365019 6.865236 10.069487 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501103 4.152256 4.297844 12.858913 2.570165 17 C 5.440793 3.592187 4.418241 12.085032 2.544930 18 C 1.375824 5.982561 7.793650 6.859204 4.382381 19 C 6.832219 5.042112 4.744797 14.146635 3.860735 20 C 6.783142 4.579428 4.853511 13.434332 3.840033 21 C 6.065426 2.199277 1.324117 12.360763 3.507283 22 C 2.314956 6.420919 7.943066 7.768021 4.753066 23 C 7.360813 5.196056 4.986829 14.384265 4.326840 24 C 2.448983 6.709301 8.678298 5.391741 5.484772 25 C 6.430920 1.323533 1.353615 11.832936 4.039375 26 C 3.734764 7.909828 9.799186 4.832231 6.781704 27 C 2.828005 6.495712 8.631867 4.832480 5.530435 28 C 4.870183 8.771804 10.742991 3.509818 7.876693 29 C 4.212113 7.515827 9.685681 3.509869 6.824014 30 C 5.063484 8.598207 10.693646 2.592090 7.897695 31 C 6.457880 9.732848 11.845655 1.163535 9.213926 32 H 3.327939 4.925409 5.933547 10.929996 2.141520 33 H 2.999291 2.717541 4.209053 9.418413 2.165571 34 H 4.022738 3.298842 3.917529 11.048332 2.202771 35 H 2.764373 5.292315 7.051415 9.268752 2.819080 36 H 4.039511 5.460189 6.747540 11.021565 2.763150 37 H 3.252155 6.374537 7.830158 10.137808 3.497059 38 H 3.752349 1.945282 4.033724 9.615216 1.929745 39 H 5.199040 3.496119 4.751789 11.357861 2.709178 40 H 7.576643 5.867182 5.274231 15.005310 4.724261 41 H 7.518820 5.168791 5.456926 13.820748 4.711589 42 H 6.403047 3.227062 2.154179 12.973125 3.908247 43 H 3.358837 7.255799 8.682535 7.738174 5.766166 44 H 7.142371 2.102566 2.149672 12.020055 4.873404 45 H 4.093860 8.330776 10.071738 5.636195 7.082059 46 H 2.452292 5.728040 7.917246 5.653431 4.738472 47 H 5.836964 9.733120 11.645953 3.491050 8.862078 48 H 4.845911 7.644497 9.863655 3.491083 7.148688 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892028 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827790 4.486793 17 C 3.560864 3.635362 1.395886 3.611265 4.890554 18 C 3.665174 4.403993 5.861182 4.277686 2.217225 19 C 4.445692 4.370796 2.449857 4.851630 5.829163 20 C 4.740689 4.792127 2.440265 4.674931 6.151901 21 C 4.803758 2.523866 3.402061 5.991565 5.401024 22 C 3.912916 4.503721 6.154438 4.781117 2.437232 23 C 5.074300 5.062672 2.795197 5.183403 6.522050 24 C 4.924530 5.527609 6.982574 5.318034 3.578027 25 C 5.570236 3.465695 4.006469 6.469736 6.135879 26 C 6.153961 6.680174 8.288255 6.583071 4.722115 27 C 5.200637 5.763031 6.971257 5.365770 4.115762 28 C 7.344213 7.806961 9.382600 7.655722 5.970263 29 C 6.562247 7.035180 8.236691 6.632468 5.501280 30 C 7.522310 7.964430 9.362818 7.679857 6.298498 31 C 8.895473 9.287150 10.656589 8.982934 7.708695 32 H 1.094783 2.806550 2.638640 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617988 34 H 2.745414 1.088793 2.861041 4.219342 3.076899 35 H 2.163962 4.187654 3.522283 1.090995 2.739823 36 H 2.169374 4.235437 2.686740 1.093193 3.442199 37 H 2.165093 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786057 3.728875 39 H 3.745914 3.881395 2.131157 3.614598 4.907356 40 H 5.161783 5.049963 3.426966 5.636453 6.479495 41 H 5.623865 5.704641 3.426534 5.379737 7.006990 42 H 4.969413 2.862401 3.711521 6.238391 5.568262 43 H 4.949662 5.364074 7.153253 5.830695 3.498206 44 H 6.419489 4.448443 4.798526 7.183222 6.978369 45 H 6.339648 6.867044 8.569993 6.883380 4.849156 46 H 4.546924 5.148277 6.111351 4.615951 3.708979 47 H 8.285551 8.718872 10.374729 8.627697 6.868256 48 H 7.027536 7.462801 8.476357 6.967876 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620441 6.751669 0.000000 19 C 1.385825 2.786133 7.983543 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439799 4.090481 6.840306 4.147263 4.709982 22 C 6.648505 7.243157 1.373373 8.011344 8.523836 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880879 7.709711 1.467739 9.232350 9.085538 25 C 4.602857 4.080718 7.279526 5.198144 4.728732 26 C 9.106614 9.076538 2.508201 10.473383 10.449399 27 C 8.053425 7.460776 2.478558 9.350508 8.835492 28 C 10.292959 10.057100 3.777476 11.649484 11.440003 29 C 9.369714 8.619470 3.758539 10.646533 9.979853 30 C 10.414128 9.856159 4.267155 11.731508 11.230774 31 C 11.753715 11.065003 5.695683 13.054161 12.426689 32 H 2.755102 3.856965 4.315350 3.989151 4.830248 33 H 4.123337 4.468701 3.612742 5.446803 5.718626 34 H 2.909167 4.161241 4.713616 4.189129 5.156043 35 H 4.550918 3.809537 4.075187 5.572611 4.968507 36 H 3.362234 2.986497 5.339826 4.149043 3.837183 37 H 4.552826 4.616815 4.323548 5.521910 5.572783 38 H 3.982394 2.866211 4.858417 5.029624 4.178669 39 H 3.355141 1.084345 6.524327 3.870426 2.149190 40 H 2.154289 3.869942 8.651537 1.083857 3.414797 41 H 3.846536 2.167049 8.857364 3.404489 1.084607 42 H 3.347970 4.591132 7.109866 3.980634 5.090044 43 H 7.567309 8.279008 2.219687 8.921908 9.548429 44 H 5.483624 4.605686 7.994917 5.958344 5.140057 45 H 9.245784 9.484207 2.740926 10.618020 10.833710 46 H 7.274580 6.488002 2.666023 8.525464 7.850859 47 H 11.234322 11.094271 4.655302 12.600675 12.476551 48 H 9.697005 8.688892 4.628180 10.915248 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711895 8.835076 0.000000 24 C 7.860184 2.536349 9.745356 0.000000 25 C 2.089819 7.649745 5.229717 8.000256 0.000000 26 C 8.956383 3.029933 11.059105 1.403614 9.169583 27 C 7.983131 3.768193 9.669889 1.403619 7.768511 28 C 10.003407 4.411562 12.148238 2.425141 10.004779 29 C 9.138985 4.951279 10.892416 2.426002 8.732978 30 C 10.088565 5.212550 12.075853 2.799651 9.808872 31 C 11.323904 6.617402 13.335199 4.228206 10.894726 32 H 4.797846 4.233772 4.857106 5.688928 5.924605 33 H 3.247295 3.775273 6.101368 4.631234 3.889945 34 H 2.645779 4.497511 5.139776 5.981685 4.132600 35 H 6.304802 4.871530 5.719367 4.864120 6.452125 36 H 5.961844 5.803185 4.322957 6.375275 6.415487 37 H 6.876184 4.697762 5.948909 5.370411 7.496879 38 H 3.671118 5.579699 5.075996 5.536519 3.129239 39 H 4.554461 7.206531 3.375028 7.309973 4.103388 40 H 4.637622 8.530734 2.164087 9.965431 5.932724 41 H 5.520020 9.390065 2.146722 9.746112 5.204141 42 H 1.080769 6.922510 4.803409 8.247746 3.149716 43 H 7.584388 1.081201 9.807966 2.945853 8.443415 44 H 3.135163 8.478643 5.778294 8.578856 1.081215 45 H 9.135387 2.738638 11.322594 2.164555 9.573077 46 H 7.325076 4.028996 8.748643 2.148144 7.001241 47 H 10.886282 5.076644 13.148504 3.409853 10.947117 48 H 9.441289 5.892840 11.027365 3.411068 8.806437 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134395 8.076452 7.512757 8.386289 33 H 5.731794 4.911060 6.825696 6.150307 7.008190 34 H 7.024733 6.428049 8.244548 7.740915 8.563102 35 H 6.187773 4.660810 7.125643 5.841445 6.979757 36 H 7.661130 6.340341 8.715502 7.574373 8.680347 37 H 6.510394 5.573810 7.606922 6.818076 7.743794 38 H 6.874859 5.163813 7.721991 6.239823 7.448444 39 H 8.704062 6.881571 9.575424 7.946320 9.241485 40 H 11.149968 10.190623 12.375467 11.514692 12.545630 41 H 11.133066 9.363935 12.047896 10.426389 11.729323 42 H 9.279289 8.531080 10.408245 9.744880 10.622476 43 H 2.927581 4.311143 4.259459 5.312238 5.292633 44 H 9.750857 8.196755 10.477767 9.042731 10.155893 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323057 3.301017 0.000000 34 H 9.926046 2.578045 1.778475 0.000000 35 H 8.219015 3.061664 4.289492 4.727677 0.000000 36 H 9.955258 2.501204 4.743092 4.520061 1.775665 37 H 9.049658 2.483879 4.905980 4.855764 1.774301 38 H 8.613628 4.033235 2.566673 3.473943 3.486924 39 H 10.381233 4.310302 4.507691 4.621307 3.490968 40 H 13.895277 4.521077 6.125992 4.662533 6.452681 41 H 12.859437 5.808500 6.569963 6.159496 5.525947 42 H 11.905638 4.726899 3.641061 2.544243 6.711929 43 H 6.626658 5.172335 4.590754 5.263002 5.934248 44 H 11.147422 6.857702 4.779904 5.184215 7.047456 45 H 4.583086 6.842661 5.943480 7.047654 6.647606 46 H 4.597651 5.563020 4.412864 5.915790 3.817487 47 H 2.673696 8.957245 7.720616 9.090492 8.141760 48 H 2.673387 8.041582 6.636956 8.267069 6.066397 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821882 0.000000 39 H 3.133832 4.672218 2.394667 0.000000 40 H 4.961204 6.180783 6.006826 4.954205 0.000000 41 H 4.505165 6.274354 4.731614 2.501101 4.303187 42 H 6.195805 7.016089 4.496714 5.224894 4.234253 43 H 6.849197 5.674906 6.556676 8.261233 9.376033 44 H 7.091668 8.242646 3.647985 4.460057 6.724191 45 H 7.970136 6.712349 7.409578 9.223230 11.207134 46 H 5.513671 4.974430 4.242857 5.854033 9.416255 47 H 9.700409 8.515547 8.757530 10.637820 13.290355 48 H 7.821873 7.237652 6.324733 7.910418 11.839939 41 42 43 44 45 41 H 0.000000 42 H 5.989801 0.000000 43 H 10.432958 7.587128 0.000000 44 H 5.409294 4.166864 9.274835 0.000000 45 H 11.589696 9.337798 2.281261 10.236715 0.000000 46 H 8.334648 7.935653 4.777573 7.400969 4.298872 47 H 13.105054 11.246533 4.716191 11.429265 2.459457 48 H 10.351875 10.136273 6.332078 8.995865 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769215682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1226627022 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2509 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2393 720. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001303 -0.000001683 -0.000001300 2 9 0.000000863 -0.000001195 0.000001051 3 9 -0.000000687 0.000000886 0.000002674 4 8 -0.000000554 0.000000784 0.000000657 5 7 0.000000212 -0.000000426 0.000002478 6 7 0.000000098 -0.000000177 -0.000001441 7 7 -0.000000138 0.000000191 0.000002653 8 7 0.000000238 -0.000000598 0.000004234 9 7 -0.000000773 0.000001229 -0.000003403 10 6 -0.000000123 0.000000039 0.000000462 11 6 0.000000088 -0.000000249 -0.000000583 12 6 0.000000471 -0.000000780 0.000001212 13 6 -0.000000330 0.000000204 0.000001241 14 6 -0.000000373 0.000000628 -0.000001273 15 6 0.000000517 -0.000000635 -0.000001264 16 6 0.000000322 -0.000000302 0.000001060 17 6 -0.000000698 0.000001094 0.000001666 18 6 0.000000530 -0.000000638 -0.000001866 19 6 0.000000168 -0.000000181 0.000001926 20 6 -0.000000900 0.000001372 0.000001938 21 6 0.000000577 -0.000000948 0.000003149 22 6 0.000001124 -0.000001623 -0.000001888 23 6 -0.000000647 0.000000633 0.000002272 24 6 0.000000280 -0.000000285 -0.000002180 25 6 -0.000000108 0.000000250 0.000003554 26 6 0.000000519 -0.000000772 -0.000002789 27 6 -0.000000394 0.000000538 -0.000001846 28 6 0.000000353 -0.000000334 -0.000003148 29 6 -0.000000623 0.000000975 -0.000002263 30 6 -0.000000250 0.000000496 -0.000002804 31 6 -0.000000669 0.000000881 -0.000003112 32 1 0.000000538 -0.000000731 -0.000000588 33 1 0.000000577 -0.000000814 0.000000879 34 1 0.000000983 -0.000001309 0.000001110 35 1 -0.000000756 0.000001047 -0.000001303 36 1 -0.000000566 0.000000840 -0.000000882 37 1 -0.000000209 0.000000344 -0.000002077 38 1 -0.000000577 0.000000796 0.000001264 39 1 -0.000001206 0.000001610 0.000001319 40 1 0.000000435 -0.000000682 0.000001974 41 1 -0.000001480 0.000002005 0.000002253 42 1 0.000001078 -0.000001514 0.000003032 43 1 0.000001515 -0.000002119 -0.000002209 44 1 -0.000000584 0.000000739 0.000004212 45 1 0.000001072 -0.000001402 -0.000003057 46 1 -0.000000659 0.000000919 -0.000001438 47 1 0.000000576 -0.000000725 -0.000003585 48 1 -0.000001131 0.000001623 -0.000001973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004234 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000039 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -1.14D-11 DEPred=-6.74D-12 R= 1.69D+00 Trust test= 1.69D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-2.36219639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 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D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.343931D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632889 2.627160 2 9 0 -3.562648 -1.018325 1.751359 3 9 0 -6.953605 -0.906263 -1.480917 4 8 0 -0.769906 0.275739 -1.203471 5 7 0 -2.138960 1.986190 0.764109 6 7 0 1.556370 -1.068363 0.257613 7 7 0 -1.855401 2.696732 -0.349213 8 7 0 -3.726592 3.486136 0.631584 9 7 0 8.613740 0.927700 -1.745983 10 6 0 -1.497856 -0.216097 -0.101692 11 6 0 -0.873055 -1.582467 0.305140 12 6 0 -1.381981 0.793746 1.068200 13 6 0 -2.971750 -0.418641 -0.466332 14 6 0 -0.802262 -2.536165 -0.888789 15 6 0 0.489352 -1.405861 0.914310 16 6 0 -3.934342 -0.803540 0.467688 17 6 0 -3.417774 -0.208091 -1.772176 18 6 0 2.655962 -0.964138 1.077935 19 6 0 -5.274485 -0.974065 0.158741 20 6 0 -4.752322 -0.368026 -2.134234 21 6 0 -3.261115 2.458865 1.325364 22 6 0 2.411910 -1.233557 2.402324 23 6 0 -5.660332 -0.748622 -1.156092 24 6 0 3.943108 -0.572113 0.491566 25 6 0 -2.836291 3.584669 -0.383271 26 6 0 5.139612 -0.644975 1.221773 27 6 0 3.982997 -0.109366 -0.832980 28 6 0 6.342532 -0.258778 0.652496 29 6 0 5.180532 0.277990 -1.414109 30 6 0 6.367949 0.206241 -0.671345 31 6 0 7.605687 0.603695 -1.263632 32 1 0 -1.531014 -2.008843 1.069236 33 1 0 -0.331493 1.063791 1.198761 34 1 0 -1.765605 0.383483 2.000930 35 1 0 -0.133804 -2.135166 -1.652093 36 1 0 -1.794012 -2.674795 -1.327293 37 1 0 -0.424438 -3.511184 -0.570313 38 1 0 -0.985483 1.225382 -1.277927 39 1 0 -2.686366 0.083354 -2.517768 40 1 0 -5.988713 -1.269684 0.918501 41 1 0 -5.088757 -0.202628 -3.151989 42 1 0 -3.687229 2.035980 2.224061 43 1 0 3.095206 -1.209197 3.239884 44 1 0 -2.900753 4.328114 -1.165679 45 1 0 5.137233 -1.017310 2.241185 46 1 0 3.057557 -0.056090 -1.396301 47 1 0 7.264151 -0.319476 1.222280 48 1 0 5.204204 0.637727 -2.437822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545640 4.266735 6.301765 0.000000 5 N 4.998332 3.468236 6.048738 2.944711 0.000000 6 N 2.562172 5.332741 8.687258 3.058258 4.821027 7 N 5.869783 4.596601 6.344605 2.787339 1.350837 8 N 7.094557 4.644453 5.845463 4.734560 2.188144 9 N 9.345233 12.817288 15.677243 9.421900 11.092409 10 C 3.815776 2.888033 5.669549 1.409160 2.451672 11 C 2.840281 3.105433 6.373409 2.395721 3.814247 12 C 3.593727 2.916439 6.358539 2.409036 1.444788 13 C 4.998377 2.372116 4.137913 2.423563 2.826789 14 C 3.952748 4.110225 6.391105 2.829643 4.997052 15 C 1.749184 4.155664 7.834815 2.983037 4.293786 16 C 5.235002 1.353551 3.594936 3.737816 3.330744 17 C 6.233247 3.618393 3.615851 2.751130 3.589286 18 C 2.536737 6.255202 9.944589 4.298683 5.638634 19 C 6.554719 2.338541 2.347876 4.869175 4.354434 20 C 7.394370 4.115342 2.358426 4.140095 4.557672 21 C 5.883984 3.516140 5.730077 4.167393 1.340768 22 C 1.712529 6.013770 10.143942 5.040207 5.810416 23 C 7.505943 3.595314 1.342728 4.996781 4.854526 24 C 3.975738 7.623816 11.078841 5.079814 6.603844 25 C 7.016562 5.125602 6.190765 3.986439 2.087555 26 C 4.702765 8.726350 12.394302 6.453831 7.753071 27 C 4.966846 8.027564 10.984723 4.782851 6.664864 28 C 6.077140 9.994849 13.481764 7.370014 8.774283 29 C 6.285553 9.388494 12.191973 5.954166 7.825442 30 C 6.759513 10.294941 13.392419 7.158000 8.808873 31 C 8.184061 11.681303 14.638995 8.382228 10.048939 32 H 2.797434 2.360923 6.092903 3.311163 4.052529 33 H 3.241570 3.883418 7.410409 2.565921 2.075255 34 H 3.293309 2.292753 6.379816 3.357263 2.058590 35 H 4.400735 4.958608 6.931753 2.533447 5.181144 36 H 4.822410 3.917916 5.456438 3.125664 5.120325 37 H 3.893466 4.631724 7.088359 3.855000 5.911124 38 H 5.145148 4.566462 6.340631 0.976646 2.465613 39 H 6.426966 4.495221 4.501525 2.331782 3.832904 40 H 6.972902 2.577329 2.611570 5.841835 5.044318 41 H 8.347076 5.199730 2.601008 4.762146 5.369176 42 H 5.780768 3.093177 5.749162 4.832928 2.128632 43 H 2.449399 6.824893 11.106590 6.073511 6.613355 44 H 7.958251 6.126306 6.627494 4.578610 3.128740 45 H 4.435313 8.713660 12.651275 6.959305 8.009105 46 H 4.893349 7.393293 10.047554 3.846657 5.986825 47 H 6.780769 10.862224 14.484343 8.413360 9.692498 48 H 7.109455 9.856441 12.292758 6.111027 8.123593 6 7 8 9 10 6 N 0.000000 7 N 5.117065 0.000000 8 N 6.985198 2.255322 0.000000 9 N 7.602970 10.709031 12.825062 0.000000 10 C 3.191199 2.945111 4.383091 10.308072 0.000000 11 C 2.483680 4.439000 5.825802 10.025335 1.556552 12 C 3.571891 2.419616 3.596776 10.385182 1.549792 13 C 4.631426 3.311420 4.125832 11.733445 1.531780 14 C 3.005300 5.365021 6.865227 10.069471 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529188 16 C 5.501107 4.152255 4.297830 12.858923 2.570165 17 C 5.440792 3.592190 4.418229 12.085034 2.544929 18 C 1.375824 5.982567 7.793661 6.859205 4.382383 19 C 6.832222 5.042113 4.744781 14.146643 3.860734 20 C 6.783140 4.579431 4.853497 13.434331 3.840033 21 C 6.065442 2.199277 1.324117 12.360818 3.507277 22 C 2.314955 6.420908 7.943061 7.768024 4.753061 23 C 7.360814 5.196058 4.986813 14.384268 4.326840 24 C 2.448983 6.709319 8.678323 5.391741 5.484778 25 C 6.430934 1.323533 1.353615 11.832992 4.039372 26 C 3.734767 7.909817 9.799182 4.832231 6.781702 27 C 2.828000 6.495776 8.631937 4.832480 5.530454 28 C 4.870185 8.771805 10.743001 3.509818 7.876694 29 C 4.212110 7.515894 9.685758 3.509869 6.824033 30 C 5.063484 8.598243 10.693693 2.592090 7.897706 31 C 6.457879 9.732890 11.845710 1.163535 9.213938 32 H 3.327938 4.925409 5.933540 10.929995 2.141520 33 H 2.999311 2.717538 4.209055 9.418452 2.165571 34 H 4.022751 3.298841 3.917529 11.048364 2.202772 35 H 2.764369 5.292318 7.051407 9.268737 2.819079 36 H 4.039506 5.460193 6.747528 11.021551 2.763151 37 H 3.252143 6.374539 7.830150 10.137779 3.497059 38 H 3.752355 1.945286 4.033722 9.615237 1.929745 39 H 5.199039 3.496123 4.751780 11.357860 2.709179 40 H 7.576647 5.867182 5.274215 15.005320 4.724260 41 H 7.518817 5.168794 5.456913 13.820743 4.711589 42 H 6.403061 3.227062 2.154179 12.973179 3.908239 43 H 3.358837 7.255784 8.682529 7.738180 5.766159 44 H 7.142385 2.102567 2.149672 12.020114 4.873402 45 H 4.093867 8.330738 10.071704 5.636194 7.082049 46 H 2.452283 5.728139 7.917346 5.653432 4.738503 47 H 5.836967 9.733105 11.645945 3.491049 8.862074 48 H 4.845906 7.644593 9.863762 3.491084 7.148715 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060891 0.000000 15 C 1.502808 2.892030 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395393 3.827786 4.486795 17 C 3.560863 3.635363 1.395886 3.611260 4.890551 18 C 3.665174 4.404001 5.861183 4.277685 2.217226 19 C 4.445692 4.370796 2.449857 4.851624 5.829164 20 C 4.740687 4.792128 2.440265 4.674925 6.151899 21 C 4.803753 2.523866 3.402051 5.991557 5.401025 22 C 3.912916 4.503715 6.154435 4.781120 2.437232 23 C 5.074299 5.062673 2.795197 5.183397 6.522050 24 C 4.924530 5.527626 6.982578 5.318028 3.578027 25 C 5.570233 3.465695 4.006463 6.469732 6.135879 26 C 6.153964 6.680170 8.288252 6.583080 4.722118 27 C 5.200633 5.763079 6.971269 5.365741 4.115759 28 C 7.344216 7.806966 9.382600 7.655725 5.970265 29 C 6.562243 7.035228 8.236704 6.632440 5.501278 30 C 7.522309 7.964458 9.362825 7.679844 6.298498 31 C 8.895472 9.287181 10.656596 8.982919 7.708695 32 H 1.094783 2.806548 2.638642 2.154765 2.114112 33 H 2.845088 1.092472 3.455590 4.187980 2.617992 34 H 2.745415 1.088793 2.861044 4.219342 3.076902 35 H 2.163962 4.187656 3.522276 1.090995 2.739824 36 H 2.169373 4.235437 2.686736 1.093193 3.442199 37 H 2.165092 4.704682 4.007921 1.093087 2.733405 38 H 3.225330 2.418229 2.703102 3.786058 3.728871 39 H 3.745913 3.881397 2.131158 3.614595 4.907353 40 H 5.161782 5.049964 3.426966 5.636448 6.479497 41 H 5.623864 5.704642 3.426534 5.379732 7.006987 42 H 4.969405 2.862399 3.711507 6.238379 5.568262 43 H 4.949662 5.364065 7.153249 5.830699 3.498206 44 H 6.419488 4.448442 4.798522 7.183220 6.978369 45 H 6.339656 6.867020 8.569986 6.883405 4.849161 46 H 4.546916 5.148348 6.111370 4.615902 3.708974 47 H 8.285555 8.718865 10.374725 8.627708 6.868259 48 H 7.027530 7.462865 8.476374 6.967835 6.135378 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620445 6.751666 0.000000 19 C 1.385825 2.786133 7.983546 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439786 4.090471 6.840319 4.147249 4.709971 22 C 6.648507 7.243151 1.373373 8.011346 8.523832 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880885 7.709710 1.467739 9.232354 9.085536 25 C 4.602850 4.080712 7.279534 5.198137 4.728725 26 C 9.106615 9.076533 2.508201 10.473384 10.449394 27 C 8.053438 7.460780 2.478558 9.350518 8.835494 28 C 10.292961 10.057095 3.777477 11.649486 11.439999 29 C 9.369728 8.619475 3.758539 10.646543 9.979855 30 C 10.414137 9.856159 4.267155 11.731515 11.230772 31 C 11.753725 11.065004 5.695684 13.054168 12.426688 32 H 2.755105 3.856967 4.315350 3.989153 4.830251 33 H 4.123338 4.468700 3.612752 5.446804 5.718626 34 H 2.909171 4.161244 4.713624 4.189133 5.156047 35 H 4.550911 3.809527 4.075187 5.572601 4.968496 36 H 3.362227 2.986495 5.339825 4.149033 3.837178 37 H 4.552824 4.616812 4.323543 5.521906 5.572779 38 H 3.982394 2.866211 4.858415 5.029625 4.178670 39 H 3.355141 1.084345 6.524323 3.870426 2.149189 40 H 2.154289 3.869942 8.651542 1.083857 3.414797 41 H 3.846535 2.167049 8.857360 3.404489 1.084607 42 H 3.347952 4.591119 7.109879 3.980615 5.090029 43 H 7.567310 8.279001 2.219688 8.921909 9.548424 44 H 5.483617 4.605682 7.994924 5.958338 5.140051 45 H 9.245781 9.484200 2.740928 10.618019 10.833704 46 H 7.274599 6.488012 2.666022 8.525478 7.850864 47 H 11.234321 11.094264 4.655302 12.600675 12.476544 48 H 9.697023 8.688900 4.628180 10.915262 10.011798 21 22 23 24 25 21 C 0.000000 22 C 6.853979 0.000000 23 C 4.711883 8.835076 0.000000 24 C 7.860208 2.536350 9.745357 0.000000 25 C 2.089820 7.649736 5.229710 8.000277 0.000000 26 C 8.956381 3.029932 11.059104 1.403614 9.169574 27 C 7.983196 3.768197 9.669894 1.403619 7.768580 28 C 10.003417 4.411562 12.148237 2.425142 10.004784 29 C 9.139055 4.951283 10.892421 2.426003 8.733053 30 C 10.088608 5.212552 12.075855 2.799652 9.808914 31 C 11.323954 6.617405 13.335201 4.228207 10.894777 32 H 4.797839 4.233773 4.857109 5.688928 5.924602 33 H 3.247298 3.775265 6.101368 4.631255 3.889945 34 H 2.645779 4.497506 5.139781 5.981701 4.132600 35 H 6.304795 4.871535 5.719356 4.864115 6.452121 36 H 5.961832 5.803187 4.322948 6.375270 6.415483 37 H 6.876177 4.697767 5.948905 5.370399 7.496876 38 H 3.671118 5.579686 5.075997 5.536525 3.129239 39 H 4.554454 7.206523 3.375028 7.309970 4.103384 40 H 4.637608 8.530738 2.164087 9.965438 5.932716 41 H 5.520010 9.390059 2.146722 9.746107 5.204135 42 H 1.080769 6.922510 4.803392 8.247771 3.149717 43 H 7.584383 1.081201 9.807965 2.945855 8.443404 44 H 3.135163 8.478633 5.778288 8.578877 1.081215 45 H 9.135358 2.738634 11.322592 2.164556 9.573039 46 H 7.325167 4.029000 8.748651 2.148144 7.001344 47 H 10.886277 5.076642 13.148501 3.409853 10.947104 48 H 9.441384 5.892844 11.027372 3.411068 8.806544 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810334 6.134391 8.076455 7.512753 8.386288 33 H 5.731789 4.911119 6.825701 6.150365 7.008224 34 H 7.024730 6.428092 8.244553 7.740958 8.563128 35 H 6.187785 4.660779 7.125649 5.841414 6.979745 36 H 7.661139 6.340316 8.715506 7.574347 8.680336 37 H 6.510405 5.573764 7.606923 6.818029 7.743770 38 H 6.874847 5.163848 7.721986 6.239859 7.448459 39 H 8.704055 6.881574 9.575418 7.946322 9.241483 40 H 11.149971 10.190634 12.375471 11.514704 12.545639 41 H 11.133059 9.363933 12.047889 10.426386 11.729317 42 H 9.279290 8.531141 10.408258 9.744947 10.622519 43 H 2.927578 4.311150 4.259460 5.312246 5.292638 44 H 9.750847 8.196825 10.477770 9.042809 10.155936 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323094 3.301016 0.000000 34 H 9.926075 2.578043 1.778474 0.000000 35 H 8.219001 3.061664 4.289496 4.727679 0.000000 36 H 9.955244 2.501202 4.743094 4.520060 1.775665 37 H 9.049631 2.483880 4.905982 4.855764 1.774301 38 H 8.613646 4.033235 2.566671 3.473944 3.486924 39 H 10.381232 4.310305 4.507691 4.621311 3.490960 40 H 13.895286 4.521079 6.125993 4.662538 6.452672 41 H 12.859431 5.808502 6.569963 6.159500 5.525935 42 H 11.905688 4.726888 3.641065 2.544243 6.711919 43 H 6.626664 5.172336 4.590743 5.262995 5.934253 44 H 11.147474 6.857700 4.779904 5.184215 7.047453 45 H 4.583085 6.842669 5.943449 7.047632 6.647635 46 H 4.597652 5.563012 4.412952 5.915851 3.817430 47 H 2.673696 8.957249 7.720608 9.090486 8.141774 48 H 2.673388 8.041576 6.637033 8.267127 6.066352 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983408 4.821882 0.000000 39 H 3.133834 4.672216 2.394669 0.000000 40 H 4.961194 6.180780 6.006826 4.954205 0.000000 41 H 4.505161 6.274350 4.731615 2.501101 4.303187 42 H 6.195788 7.016078 4.496712 5.224884 4.234233 43 H 6.849200 5.674913 6.556662 8.261224 9.376037 44 H 7.091666 8.242644 3.647986 4.460055 6.724183 45 H 7.970160 6.712385 7.409552 9.223221 11.207134 46 H 5.513629 4.974356 4.242919 5.854041 9.416269 47 H 9.700421 8.515562 8.757516 10.637811 13.290357 48 H 7.821834 7.237586 6.324786 7.910425 11.839954 41 42 43 44 45 41 H 0.000000 42 H 5.989788 0.000000 43 H 10.432952 7.587126 0.000000 44 H 5.409289 4.166865 9.274822 0.000000 45 H 11.589690 9.337773 2.281248 10.236674 0.000000 46 H 8.334648 7.935737 4.777581 7.401074 4.298872 47 H 13.105046 11.246531 4.716188 11.429249 2.459455 48 H 10.351873 10.136362 6.332088 8.995979 4.963540 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769049420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1226460295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3368 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001182 -0.000001806 -0.000001567 2 9 0.000000795 -0.000001207 0.000000980 3 9 -0.000000690 0.000000873 0.000002696 4 8 -0.000000593 0.000000756 0.000000421 5 7 0.000000424 -0.000000706 0.000002207 6 7 0.000000243 -0.000000166 -0.000001346 7 7 -0.000000170 0.000000154 0.000002678 8 7 0.000000284 -0.000000298 0.000003849 9 7 -0.000000822 0.000001235 -0.000003407 10 6 0.000000070 -0.000000025 0.000000795 11 6 0.000000212 -0.000000112 -0.000000608 12 6 0.000000541 -0.000000627 0.000001155 13 6 -0.000000083 0.000000337 0.000000973 14 6 -0.000000375 0.000000440 -0.000001278 15 6 0.000000390 -0.000000576 -0.000000919 16 6 0.000000161 -0.000000441 0.000001677 17 6 -0.000000923 0.000001127 0.000001349 18 6 0.000000419 -0.000000765 -0.000001869 19 6 0.000000050 -0.000000174 0.000001827 20 6 -0.000001082 0.000001295 0.000002071 21 6 0.000000753 -0.000000907 0.000003156 22 6 0.000001212 -0.000001506 -0.000001894 23 6 -0.000000367 0.000000760 0.000002056 24 6 0.000000243 -0.000000312 -0.000002196 25 6 -0.000000402 0.000000179 0.000003957 26 6 0.000000735 -0.000000748 -0.000002805 27 6 -0.000000366 0.000000655 -0.000002047 28 6 0.000000270 -0.000000402 -0.000003122 29 6 -0.000000600 0.000000954 -0.000002100 30 6 -0.000000289 0.000000527 -0.000002897 31 6 -0.000000703 0.000000862 -0.000003060 32 1 0.000000538 -0.000000738 -0.000000567 33 1 0.000000530 -0.000000790 0.000000892 34 1 0.000000893 -0.000001401 0.000001086 35 1 -0.000000722 0.000001097 -0.000001318 36 1 -0.000000598 0.000000835 -0.000000900 37 1 -0.000000231 0.000000370 -0.000002084 38 1 -0.000000618 0.000000841 0.000001332 39 1 -0.000001125 0.000001614 0.000001366 40 1 0.000000465 -0.000000686 0.000002016 41 1 -0.000001453 0.000001997 0.000002299 42 1 0.000000954 -0.000001501 0.000003152 43 1 0.000001585 -0.000002090 -0.000002226 44 1 -0.000000568 0.000000688 0.000004241 45 1 0.000001048 -0.000001470 -0.000003015 46 1 -0.000000629 0.000000952 -0.000001434 47 1 0.000000575 -0.000000755 -0.000003578 48 1 -0.000001162 0.000001661 -0.000001998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004241 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000049 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= -4.55D-12 DEPred=-1.34D-11 R= 3.38D-01 Trust test= 3.38D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-3.61416866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 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0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00001 0.00001 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.017773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632925 2.627158 2 9 0 -3.562642 -1.018306 1.751371 3 9 0 -6.953618 -0.906254 -1.480885 4 8 0 -0.769910 0.275707 -1.203493 5 7 0 -2.138937 1.986192 0.764075 6 7 0 1.556363 -1.068368 0.257617 7 7 0 -1.855381 2.696714 -0.349259 8 7 0 -3.726545 3.486163 0.631552 9 7 0 8.613719 0.927772 -1.745955 10 6 0 -1.497855 -0.216112 -0.101702 11 6 0 -0.873060 -1.582479 0.305144 12 6 0 -1.381966 0.793744 1.068176 13 6 0 -2.971753 -0.418650 -0.466331 14 6 0 -0.802272 -2.536191 -0.888776 15 6 0 0.489348 -1.405876 0.914313 16 6 0 -3.934342 -0.803532 0.467700 17 6 0 -3.417783 -0.208112 -1.772174 18 6 0 2.655957 -0.964152 1.077936 19 6 0 -5.274488 -0.974050 0.158764 20 6 0 -4.752335 -0.368041 -2.134222 21 6 0 -3.261075 2.458893 1.325340 22 6 0 2.411910 -1.233588 2.402323 23 6 0 -5.660341 -0.748619 -1.156069 24 6 0 3.943100 -0.572114 0.491571 25 6 0 -2.836257 3.584668 -0.383316 26 6 0 5.139613 -0.645036 1.221757 27 6 0 3.982977 -0.109291 -0.832949 28 6 0 6.342530 -0.258821 0.652486 29 6 0 5.180509 0.278083 -1.414071 30 6 0 6.367935 0.206276 -0.671327 31 6 0 7.605669 0.603750 -1.263609 32 1 0 -1.531021 -2.008845 1.069244 33 1 0 -0.331476 1.063782 1.198732 34 1 0 -1.765592 0.383495 2.000912 35 1 0 -0.133808 -2.135204 -1.652082 36 1 0 -1.794021 -2.674818 -1.327281 37 1 0 -0.424456 -3.511209 -0.570289 38 1 0 -0.985480 1.225351 -1.277957 39 1 0 -2.686378 0.083320 -2.517773 40 1 0 -5.988713 -1.269656 0.918531 41 1 0 -5.088776 -0.202652 -3.151977 42 1 0 -3.687185 2.036028 2.224049 43 1 0 3.095209 -1.209231 3.239881 44 1 0 -2.900718 4.328102 -1.165733 45 1 0 5.137243 -1.017434 2.241146 46 1 0 3.057530 -0.055970 -1.396255 47 1 0 7.264157 -0.319565 1.222253 48 1 0 5.204171 0.637880 -2.437764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545660 4.266737 6.301763 0.000000 5 N 4.998358 3.468241 6.048738 2.944710 0.000000 6 N 2.562171 5.332731 8.687258 3.058256 4.821004 7 N 5.869810 4.596604 6.344603 2.787336 1.350837 8 N 7.094582 4.644470 5.845487 4.734565 2.188144 9 N 9.345230 12.817265 15.677242 9.421887 11.092345 10 C 3.815790 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373410 2.395722 3.814246 12 C 3.593751 2.916441 6.358538 2.409037 1.444788 13 C 4.998384 2.372116 4.137913 2.423562 2.826791 14 C 3.952736 4.110230 6.391115 2.829640 4.997052 15 C 1.749183 4.155658 7.834815 2.983044 4.293783 16 C 5.235003 1.353550 3.594936 3.737817 3.330746 17 C 6.233254 3.618393 3.615851 2.751129 3.589286 18 C 2.536736 6.255191 9.944589 4.298690 5.638621 19 C 6.554718 2.338541 2.347876 4.869174 4.354436 20 C 7.394374 4.115342 2.358425 4.140093 4.557673 21 C 5.884007 3.516157 5.730095 4.167398 1.340768 22 C 1.712529 6.013763 10.143942 5.040224 5.810425 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623802 11.078840 5.079814 6.603814 25 C 7.016589 5.125612 6.190775 3.986440 2.087555 26 C 4.702764 8.726343 12.394303 6.453842 7.753072 27 C 4.966844 8.027539 10.984720 4.782830 6.664785 28 C 6.077139 9.994839 13.481765 7.370019 8.774270 29 C 6.285550 9.388468 12.191971 5.954144 7.825359 30 C 6.759511 10.294922 13.392418 7.157992 8.808822 31 C 8.184058 11.681282 14.638995 8.382217 10.048881 32 H 2.797431 2.360921 6.092899 3.311163 4.052531 33 H 3.241599 3.883418 7.410409 2.565926 2.075255 34 H 3.293332 2.292751 6.379810 3.357263 2.058590 35 H 4.400723 4.958614 6.931770 2.533446 5.181144 36 H 4.822401 3.917926 5.456450 3.125656 5.120327 37 H 3.893445 4.631725 7.088366 3.854999 5.911124 38 H 5.145171 4.566463 6.340630 0.976647 2.465611 39 H 6.426975 4.495221 4.501526 2.331779 3.832902 40 H 6.972899 2.577328 2.611570 5.841835 5.044321 41 H 8.347081 5.199730 2.601008 4.762144 5.369175 42 H 5.780789 3.093201 5.749186 4.832936 2.128633 43 H 2.449400 6.824888 11.106590 6.073529 6.613367 44 H 7.958278 6.126314 6.627503 4.578611 3.128740 45 H 4.435313 8.713660 12.651276 6.959325 8.009138 46 H 4.893347 7.393262 10.047549 3.846617 5.986712 47 H 6.780769 10.862218 14.484346 8.413372 9.692503 48 H 7.109452 9.856410 12.292754 6.110993 8.123482 6 7 8 9 10 6 N 0.000000 7 N 5.117044 0.000000 8 N 6.985177 2.255322 0.000000 9 N 7.602970 10.708967 12.824977 0.000000 10 C 3.191191 2.945109 4.383099 10.308054 0.000000 11 C 2.483680 4.438997 5.825809 10.025336 1.556551 12 C 3.571870 2.419616 3.596777 10.385135 1.549792 13 C 4.631422 3.311418 4.125848 11.733434 1.531781 14 C 3.005309 5.365018 6.865240 10.069493 2.546780 15 C 1.297568 4.891381 6.464189 8.861623 2.529189 16 C 5.501101 4.152255 4.297849 12.858908 2.570165 17 C 5.440793 3.592187 4.418246 12.085031 2.544930 18 C 1.375824 5.982558 7.793644 6.859204 4.382380 19 C 6.832218 5.042112 4.744803 14.146632 3.860735 20 C 6.783142 4.579428 4.853518 13.434332 3.840034 21 C 6.065420 2.199277 1.324118 12.360741 3.507285 22 C 2.314956 6.420922 7.943066 7.768020 4.753068 23 C 7.360813 5.196055 4.986836 14.384264 4.326840 24 C 2.448983 6.709293 8.678287 5.391740 5.484770 25 C 6.430914 1.323533 1.353615 11.832914 4.039376 26 C 3.734764 7.909825 9.799179 4.832231 6.781704 27 C 2.828005 6.495694 8.631847 4.832480 5.530429 28 C 4.870183 8.771797 10.742980 3.509818 7.876691 29 C 4.212114 7.515806 9.685657 3.509868 6.824008 30 C 5.063484 8.598193 10.693627 2.592090 7.897691 31 C 6.457880 9.732831 11.845633 1.163535 9.213921 32 H 3.327939 4.925408 5.933549 10.929997 2.141520 33 H 2.999283 2.717541 4.209052 9.418397 2.165571 34 H 4.022732 3.298841 3.917529 11.048319 2.202771 35 H 2.764375 5.292315 7.051419 9.268758 2.819081 36 H 4.039512 5.460188 6.747545 11.021570 2.763149 37 H 3.252160 6.374537 7.830161 10.137819 3.497059 38 H 3.752346 1.945281 4.033724 9.615207 1.929745 39 H 5.199041 3.496118 4.751793 11.357861 2.709178 40 H 7.576642 5.867182 5.274237 15.005306 4.724261 41 H 7.518821 5.168790 5.456933 13.820750 4.711589 42 H 6.403040 3.227062 2.154179 12.973103 3.908250 43 H 3.358837 7.255803 8.682536 7.738172 5.766168 44 H 7.142366 2.102566 2.149672 12.020032 4.873404 45 H 4.093859 8.330779 10.071738 5.636195 7.082060 46 H 2.452294 5.728016 7.917221 5.653431 4.738464 47 H 5.836963 9.733117 11.645945 3.491050 8.862077 48 H 4.845912 7.644470 9.863625 3.491082 7.148681 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905660 3.060896 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827793 4.486793 17 C 3.560864 3.635362 1.395886 3.611266 4.890554 18 C 3.665174 4.403989 5.861181 4.277687 2.217225 19 C 4.445692 4.370795 2.449857 4.851633 5.829162 20 C 4.740689 4.792127 2.440265 4.674933 6.151902 21 C 4.803760 2.523866 3.402065 5.991568 5.401023 22 C 3.912916 4.503723 6.154439 4.781116 2.437232 23 C 5.074300 5.062672 2.795197 5.183406 6.522050 24 C 4.924530 5.527602 6.982573 5.318037 3.578027 25 C 5.570236 3.465696 4.006471 6.469737 6.135879 26 C 6.153960 6.680171 8.288254 6.583071 4.722115 27 C 5.200638 5.763017 6.971254 5.365777 4.115762 28 C 7.344213 7.806955 9.382599 7.655723 5.970263 29 C 6.562248 7.035165 8.236688 6.632476 5.501280 30 C 7.522310 7.964418 9.362816 7.679862 6.298498 31 C 8.895473 9.287137 10.656586 8.982940 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187976 2.617987 34 H 2.745414 1.088793 2.861040 4.219342 3.076897 35 H 2.163962 4.187654 3.522285 1.090995 2.739822 36 H 2.169374 4.235438 2.686741 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728876 39 H 3.745913 3.881395 2.131157 3.614599 4.907357 40 H 5.161783 5.049963 3.426966 5.636456 6.479494 41 H 5.623865 5.704641 3.426534 5.379740 7.006991 42 H 4.969415 2.862401 3.711527 6.238396 5.568261 43 H 4.949662 5.364076 7.153254 5.830693 3.498206 44 H 6.419490 4.448443 4.798528 7.183224 6.978369 45 H 6.339647 6.867045 8.569993 6.883376 4.849155 46 H 4.546925 5.148259 6.111346 4.615962 3.708980 47 H 8.285551 8.718867 10.374728 8.627697 6.868256 48 H 7.027537 7.462782 8.476352 6.967887 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620439 6.751670 0.000000 19 C 1.385825 2.786133 7.983541 0.000000 20 C 2.762021 1.392007 8.096671 2.428512 0.000000 21 C 3.439804 4.090485 6.840300 4.147268 4.709988 22 C 6.648505 7.243158 1.373373 8.011343 8.523837 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880877 7.709711 1.467739 9.232348 9.085539 25 C 4.602859 4.080721 7.279522 5.198147 4.728735 26 C 9.106612 9.076539 2.508201 10.473381 10.449400 27 C 8.053421 7.460775 2.478558 9.350506 8.835492 28 C 10.292956 10.057100 3.777476 11.649482 11.440004 29 C 9.369710 8.619469 3.758539 10.646530 9.979853 30 C 10.414125 9.856158 4.267154 11.731506 11.230774 31 C 11.753711 11.065002 5.695683 13.054158 12.426689 32 H 2.755101 3.856963 4.315349 3.989150 4.830247 33 H 4.123337 4.468702 3.612736 5.446803 5.718627 34 H 2.909166 4.161240 4.713611 4.189128 5.156042 35 H 4.550921 3.809541 4.075187 5.572614 4.968512 36 H 3.362238 2.986498 5.339827 4.149047 3.837185 37 H 4.552827 4.616816 4.323550 5.521911 5.572784 38 H 3.982395 2.866211 4.858417 5.029624 4.178669 39 H 3.355141 1.084345 6.524328 3.870426 2.149190 40 H 2.154289 3.869942 8.651535 1.083857 3.414797 41 H 3.846536 2.167049 8.857366 3.404489 1.084607 42 H 3.347976 4.591137 7.109859 3.980641 5.090050 43 H 7.567308 8.279010 2.219687 8.921907 9.548430 44 H 5.483625 4.605688 7.994913 5.958346 5.140060 45 H 9.245783 9.484208 2.740926 10.618019 10.833711 46 H 7.274576 6.488000 2.666023 8.525461 7.850858 47 H 11.234320 11.094272 4.655301 12.600674 12.476552 48 H 9.697000 8.688890 4.628180 10.915245 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711900 8.835076 0.000000 24 C 7.860173 2.536349 9.745356 0.000000 25 C 2.089819 7.649747 5.229720 8.000247 0.000000 26 C 8.956376 3.029933 11.059105 1.403614 9.169578 27 C 7.983111 3.768193 9.669887 1.403619 7.768491 28 C 10.003396 4.411562 12.148238 2.425141 10.004770 29 C 9.138963 4.951278 10.892415 2.426002 8.732955 30 C 10.088547 5.212549 12.075852 2.799651 9.808855 31 C 11.323884 6.617402 13.335198 4.228205 10.894706 32 H 4.797849 4.233772 4.857105 5.688929 5.924606 33 H 3.247293 3.775275 6.101368 4.631224 3.889945 34 H 2.645779 4.497511 5.139775 5.981677 4.132600 35 H 6.304805 4.871528 5.719372 4.864122 6.452127 36 H 5.961848 5.803184 4.322960 6.375277 6.415488 37 H 6.876186 4.697760 5.948910 5.370417 7.496881 38 H 3.671119 5.579704 5.075996 5.536517 3.129239 39 H 4.554465 7.206533 3.375028 7.309974 4.103390 40 H 4.637627 8.530733 2.164087 9.965429 5.932726 41 H 5.520026 9.390067 2.146722 9.746113 5.204144 42 H 1.080769 6.922508 4.803416 8.247735 3.149716 43 H 7.584388 1.081201 9.807966 2.945853 8.443419 44 H 3.135163 8.478645 5.778296 8.578847 1.081215 45 H 9.135386 2.738638 11.322594 2.164555 9.573079 46 H 7.325052 4.028995 8.748642 2.148145 7.001216 47 H 10.886274 5.076643 13.148504 3.409852 10.947112 48 H 9.441262 5.892839 11.027363 3.411068 8.806407 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134396 8.076452 7.512758 8.386290 33 H 5.731789 4.911042 6.825688 6.150288 7.008176 34 H 7.024729 6.428036 8.244541 7.740900 8.563091 35 H 6.187772 4.660818 7.125644 5.841453 6.979761 36 H 7.661129 6.340347 8.715503 7.574380 8.680352 37 H 6.510395 5.573823 7.606925 6.818089 7.743803 38 H 6.874859 5.163803 7.721989 6.239813 7.448438 39 H 8.704064 6.881571 9.575426 7.946320 9.241485 40 H 11.149966 10.190619 12.375465 11.514688 12.545627 41 H 11.133068 9.363936 12.047898 10.426391 11.729325 42 H 9.279281 8.531061 10.408233 9.744859 10.622458 43 H 2.927581 4.311142 4.259459 5.312236 5.292631 44 H 9.750853 8.196734 10.477758 9.042707 10.155875 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323042 3.301017 0.000000 34 H 9.926034 2.578045 1.778475 0.000000 35 H 8.219020 3.061664 4.289490 4.727677 0.000000 36 H 9.955262 2.501204 4.743091 4.520061 1.775665 37 H 9.049668 2.483878 4.905979 4.855763 1.774301 38 H 8.613620 4.033235 2.566674 3.473943 3.486925 39 H 10.381234 4.310301 4.507692 4.621306 3.490971 40 H 13.895273 4.521076 6.125992 4.662533 6.452684 41 H 12.859438 5.808498 6.569964 6.159496 5.525952 42 H 11.905617 4.726903 3.641060 2.544244 6.711934 43 H 6.626656 5.172335 4.590757 5.263003 5.934246 44 H 11.147401 6.857703 4.779904 5.184215 7.047457 45 H 4.583085 6.842660 5.943481 7.047654 6.647602 46 H 4.597651 5.563022 4.412841 5.915774 3.817500 47 H 2.673696 8.957245 7.720612 9.090488 8.141759 48 H 2.673387 8.041584 6.636933 8.267052 6.066409 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983401 4.821882 0.000000 39 H 3.133831 4.672218 2.394667 0.000000 40 H 4.961208 6.180785 6.006826 4.954205 0.000000 41 H 4.505166 6.274356 4.731614 2.501102 4.303187 42 H 6.195811 7.016093 4.496715 5.224898 4.234260 43 H 6.849196 5.674904 6.556682 8.261236 9.376031 44 H 7.091669 8.242647 3.647985 4.460060 6.724193 45 H 7.970133 6.712345 7.409582 9.223232 11.207132 46 H 5.513681 4.974448 4.242842 5.854031 9.416251 47 H 9.700409 8.515549 8.757530 10.637822 13.290353 48 H 7.821882 7.237669 6.324718 7.910417 11.839935 41 42 43 44 45 41 H 0.000000 42 H 5.989808 0.000000 43 H 10.432960 7.587126 0.000000 44 H 5.409297 4.166864 9.274839 0.000000 45 H 11.589698 9.337796 2.281263 10.236718 0.000000 46 H 8.334649 7.935630 4.777571 7.400942 4.298872 47 H 13.105056 11.246524 4.716191 11.429260 2.459457 48 H 10.351877 10.136248 6.332076 8.995834 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769786637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1227198173 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3112. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2479 1013. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3112. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001338 -0.000001640 -0.000001255 2 9 0.000000902 -0.000001208 0.000001113 3 9 -0.000000604 0.000000899 0.000002693 4 8 -0.000000516 0.000000761 0.000000708 5 7 0.000000291 -0.000000369 0.000002458 6 7 0.000000022 -0.000000164 -0.000001486 7 7 -0.000000199 0.000000283 0.000002632 8 7 0.000000259 -0.000000641 0.000004282 9 7 -0.000000806 0.000001216 -0.000003384 10 6 -0.000000089 0.000000114 0.000000384 11 6 0.000000163 -0.000000355 -0.000000603 12 6 0.000000466 -0.000000850 0.000001247 13 6 -0.000000257 0.000000193 0.000001322 14 6 -0.000000379 0.000000695 -0.000001246 15 6 0.000000478 -0.000000659 -0.000001312 16 6 0.000000250 -0.000000301 0.000001046 17 6 -0.000000777 0.000001107 0.000001537 18 6 0.000000682 -0.000000623 -0.000001799 19 6 0.000000092 -0.000000176 0.000001831 20 6 -0.000000901 0.000001368 0.000001988 21 6 0.000000388 -0.000000926 0.000003196 22 6 0.000001058 -0.000001634 -0.000001919 23 6 -0.000000680 0.000000606 0.000002305 24 6 0.000000232 -0.000000274 -0.000002198 25 6 0.000000011 0.000000202 0.000003452 26 6 0.000000449 -0.000000778 -0.000002778 27 6 -0.000000385 0.000000496 -0.000001777 28 6 0.000000372 -0.000000333 -0.000003131 29 6 -0.000000690 0.000000987 -0.000002316 30 6 -0.000000315 0.000000473 -0.000002743 31 6 -0.000000489 0.000000926 -0.000003199 32 1 0.000000514 -0.000000732 -0.000000580 33 1 0.000000591 -0.000000829 0.000000867 34 1 0.000000991 -0.000001299 0.000001137 35 1 -0.000000761 0.000001043 -0.000001307 36 1 -0.000000577 0.000000841 -0.000000883 37 1 -0.000000207 0.000000343 -0.000002076 38 1 -0.000000594 0.000000795 0.000001268 39 1 -0.000001204 0.000001611 0.000001315 40 1 0.000000452 -0.000000679 0.000001975 41 1 -0.000001462 0.000002006 0.000002267 42 1 0.000001101 -0.000001544 0.000003041 43 1 0.000001491 -0.000002131 -0.000002209 44 1 -0.000000598 0.000000756 0.000004216 45 1 0.000001090 -0.000001399 -0.000003079 46 1 -0.000000668 0.000000924 -0.000001445 47 1 0.000000594 -0.000000730 -0.000003581 48 1 -0.000001120 0.000001628 -0.000001973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004282 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000047 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= 1.77D-11 DEPred=-2.02D-11 R=-8.79D-01 Trust test=-8.79D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-3.48842198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A65 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07533 -0.00000 0.00000 -0.00000 -0.00000 2.07533 A72 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A73 2.07375 -0.00000 0.00000 -0.00000 -0.00000 2.07375 A74 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 0.00000 0.00000 0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00001 0.00001 3.12622 D5 -2.85312 0.00000 0.00000 -0.00000 -0.00000 -2.85312 D6 -0.76855 -0.00000 0.00000 -0.00000 -0.00000 -0.76855 D7 1.34125 0.00000 0.00000 -0.00000 -0.00000 1.34125 D8 3.00617 -0.00000 0.00000 -0.00001 -0.00001 3.00616 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01313 D10 -1.01163 -0.00000 0.00000 -0.00001 -0.00001 -1.01164 D11 1.06833 -0.00000 0.00000 -0.00001 -0.00001 1.06832 D12 3.13616 -0.00000 0.00000 -0.00001 -0.00001 3.13616 D13 1.94720 -0.00000 0.00000 -0.00002 -0.00002 1.94718 D14 -2.25602 -0.00000 0.00000 -0.00002 -0.00002 -2.25605 D15 -0.18819 -0.00000 0.00000 -0.00002 -0.00002 -0.18821 D16 -0.02037 -0.00000 0.00000 -0.00000 -0.00000 -0.02038 D17 3.12989 -0.00000 0.00000 -0.00000 -0.00000 3.12989 D18 -2.99385 0.00000 0.00000 0.00001 0.00001 -2.99384 D19 0.15641 0.00000 0.00000 0.00001 0.00001 0.15642 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12690 -0.00000 0.00000 -0.00000 -0.00000 3.12690 D22 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D23 -3.12778 -0.00000 0.00000 -0.00000 -0.00000 -3.12778 D24 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D25 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13251 D26 0.01768 0.00000 0.00000 0.00000 0.00000 0.01768 D27 -3.13304 0.00000 0.00000 0.00000 0.00000 -3.13304 D28 -0.00968 -0.00000 0.00000 -0.00000 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-3.14085 D83 3.13572 -0.00000 0.00000 -0.00000 -0.00000 3.13572 D84 -0.00595 -0.00000 0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 -0.00000 0.00000 -0.00001 -0.00001 -3.12643 D87 3.13051 0.00000 0.00000 0.00000 0.00000 3.13052 D88 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96777 -0.00000 0.00000 -0.00004 -0.00004 -2.96781 D90 0.17585 -0.00000 0.00000 -0.00004 -0.00004 0.17581 D91 0.18838 -0.00000 0.00000 -0.00005 -0.00005 0.18833 D92 -2.95118 -0.00000 0.00000 -0.00005 -0.00005 -2.95123 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00001 -0.00001 0.02243 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12119 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.001121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632879 2.627163 2 9 0 -3.562650 -1.018328 1.751358 3 9 0 -6.953602 -0.906268 -1.480924 4 8 0 -0.769906 0.275744 -1.203467 5 7 0 -2.138966 1.986191 0.764111 6 7 0 1.556371 -1.068360 0.257615 7 7 0 -1.855405 2.696735 -0.349209 8 7 0 -3.726602 3.486132 0.631582 9 7 0 8.613744 0.927687 -1.745990 10 6 0 -1.497856 -0.216094 -0.101689 11 6 0 -0.873054 -1.582463 0.305143 12 6 0 -1.381985 0.793748 1.068203 13 6 0 -2.971750 -0.418641 -0.466332 14 6 0 -0.802260 -2.536161 -0.888787 15 6 0 0.489353 -1.405856 0.914313 16 6 0 -3.934342 -0.803542 0.467686 17 6 0 -3.417772 -0.208090 -1.772177 18 6 0 2.655963 -0.964134 1.077936 19 6 0 -5.274485 -0.974069 0.158737 20 6 0 -4.752319 -0.368027 -2.134236 21 6 0 -3.261124 2.458862 1.325364 22 6 0 2.411911 -1.233549 2.402325 23 6 0 -5.660329 -0.748625 -1.156096 24 6 0 3.943110 -0.572113 0.491566 25 6 0 -2.836298 3.584669 -0.383269 26 6 0 5.139615 -0.644981 1.221770 27 6 0 3.982998 -0.109363 -0.832979 28 6 0 6.342535 -0.258788 0.652491 29 6 0 5.180534 0.277990 -1.414109 30 6 0 6.367952 0.206235 -0.671348 31 6 0 7.605691 0.603684 -1.263637 32 1 0 -1.531012 -2.008840 1.069239 33 1 0 -0.331498 1.063795 1.198767 34 1 0 -1.765610 0.383484 2.000933 35 1 0 -0.133802 -2.135160 -1.652091 36 1 0 -1.794010 -2.674793 -1.327290 37 1 0 -0.424434 -3.511179 -0.570311 38 1 0 -0.985484 1.225387 -1.277922 39 1 0 -2.686364 0.083358 -2.517767 40 1 0 -5.988713 -1.269691 0.918495 41 1 0 -5.088753 -0.202628 -3.151992 42 1 0 -3.687240 2.035974 2.224059 43 1 0 3.095208 -1.209186 3.239886 44 1 0 -2.900760 4.328114 -1.165677 45 1 0 5.137237 -1.017319 2.241181 46 1 0 3.057558 -0.056082 -1.396299 47 1 0 7.264156 -0.319491 1.222273 48 1 0 5.204205 0.637729 -2.437822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454875 0.000000 3 F 8.771110 4.686017 0.000000 4 O 4.545637 4.266736 6.301765 0.000000 5 N 4.998330 3.468237 6.048737 2.944711 0.000000 6 N 2.562172 5.332744 8.687257 3.058258 4.821032 7 N 5.869779 4.596602 6.344606 2.787339 1.350837 8 N 7.094555 4.644452 5.845459 4.734559 2.188144 9 N 9.345233 12.817293 15.677242 9.421902 11.092422 10 C 3.815775 2.888033 5.669549 1.409160 2.451672 11 C 2.840281 3.105433 6.373409 2.395721 3.814247 12 C 3.593724 2.916440 6.358539 2.409036 1.444788 13 C 4.998377 2.372116 4.137913 2.423563 2.826789 14 C 3.952750 4.110223 6.391102 2.829643 4.997052 15 C 1.749184 4.155665 7.834815 2.983036 4.293787 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233246 3.618393 3.615851 2.751131 3.589285 18 C 2.536737 6.255205 9.944589 4.298683 5.638639 19 C 6.554720 2.338541 2.347876 4.869175 4.354434 20 C 7.394370 4.115342 2.358425 4.140095 4.557671 21 C 5.883983 3.516139 5.730074 4.167392 1.340768 22 C 1.712529 6.013773 10.143943 5.040205 5.810418 23 C 7.505944 3.595314 1.342728 4.996781 4.854525 24 C 3.975738 7.623819 11.078841 5.079815 6.603851 25 C 7.016559 5.125603 6.190764 3.986438 2.087555 26 C 4.702765 8.726355 12.394302 6.453832 7.753081 27 C 4.966846 8.027567 10.984722 4.782851 6.664870 28 C 6.077140 9.994854 13.481764 7.370015 8.774295 29 C 6.285553 9.388498 12.191972 5.954167 7.825451 30 C 6.759513 10.294946 13.392419 7.158002 8.808884 31 C 8.184061 11.681308 14.638995 8.382230 10.048952 32 H 2.797435 2.360922 6.092904 3.311163 4.052528 33 H 3.241567 3.883419 7.410409 2.565921 2.075255 34 H 3.293308 2.292754 6.379816 3.357263 2.058590 35 H 4.400736 4.958606 6.931749 2.533447 5.181144 36 H 4.822411 3.917913 5.456435 3.125666 5.120325 37 H 3.893469 4.631723 7.088358 3.855000 5.911124 38 H 5.145144 4.566462 6.340631 0.976646 2.465613 39 H 6.426965 4.495221 4.501525 2.331782 3.832903 40 H 6.972905 2.577329 2.611570 5.841836 5.044318 41 H 8.347076 5.199730 2.601008 4.762146 5.369174 42 H 5.780768 3.093175 5.749157 4.832927 2.128632 43 H 2.449399 6.824897 11.106592 6.073508 6.613355 44 H 7.958248 6.126306 6.627493 4.578610 3.128740 45 H 4.435313 8.713665 12.651276 6.959306 8.009116 46 H 4.893349 7.393295 10.047552 3.846657 5.986829 47 H 6.780769 10.862230 14.484344 8.413362 9.692512 48 H 7.109455 9.856444 12.292756 6.111028 8.123601 6 7 8 9 10 6 N 0.000000 7 N 5.117069 0.000000 8 N 6.985203 2.255322 0.000000 9 N 7.602969 10.709044 12.825078 0.000000 10 C 3.191201 2.945111 4.383090 10.308076 0.000000 11 C 2.483680 4.439000 5.825801 10.025334 1.556552 12 C 3.571896 2.419616 3.596776 10.385192 1.549792 13 C 4.631427 3.311421 4.125829 11.733448 1.531780 14 C 3.005298 5.365021 6.865225 10.069467 2.546779 15 C 1.297568 4.891383 6.464191 8.861623 2.529188 16 C 5.501109 4.152256 4.297828 12.858926 2.570165 17 C 5.440792 3.592190 4.418225 12.085034 2.544930 18 C 1.375824 5.982570 7.793666 6.859205 4.382385 19 C 6.832222 5.042114 4.744778 14.146645 3.860734 20 C 6.783140 4.579431 4.853492 13.434331 3.840033 21 C 6.065447 2.199277 1.324117 12.360834 3.507276 22 C 2.314955 6.420908 7.943064 7.768024 4.753060 23 C 7.360814 5.196058 4.986809 14.384268 4.326840 24 C 2.448983 6.709325 8.678332 5.391741 5.484780 25 C 6.430938 1.323533 1.353615 11.833006 4.039371 26 C 3.734767 7.909826 9.799195 4.832231 6.781705 27 C 2.828001 6.495781 8.631944 4.832480 5.530456 28 C 4.870185 8.771815 10.743016 3.509818 7.876697 29 C 4.212110 7.515902 9.685768 3.509869 6.824036 30 C 5.063484 8.598253 10.693707 2.592090 7.897709 31 C 6.457879 9.732902 11.845726 1.163535 9.213942 32 H 3.327938 4.925409 5.933538 10.929994 2.141520 33 H 2.999318 2.717538 4.209055 9.418464 2.165571 34 H 4.022756 3.298842 3.917529 11.048374 2.202772 35 H 2.764367 5.292318 7.051404 9.268733 2.819078 36 H 4.039505 5.460194 6.747525 11.021547 2.763151 37 H 3.252140 6.374540 7.830149 10.137771 3.497059 38 H 3.752356 1.945286 4.033721 9.615243 1.929745 39 H 5.199038 3.496123 4.751775 11.357859 2.709179 40 H 7.576648 5.867183 5.274212 15.005322 4.724260 41 H 7.518816 5.168794 5.456907 13.820741 4.711589 42 H 6.403066 3.227062 2.154179 12.973195 3.908237 43 H 3.358837 7.255782 8.682531 7.738180 5.766159 44 H 7.142389 2.102567 2.149672 12.020128 4.873401 45 H 4.093866 8.330747 10.071718 5.636194 7.082052 46 H 2.452284 5.728141 7.917349 5.653432 4.738504 47 H 5.836966 9.733117 11.645962 3.491050 8.862078 48 H 4.845906 7.644600 9.863770 3.491084 7.148717 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905661 3.060890 0.000000 15 C 1.502808 2.892032 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395393 3.827784 4.486796 17 C 3.560863 3.635363 1.395886 3.611259 4.890551 18 C 3.665174 4.404006 5.861184 4.277683 2.217226 19 C 4.445691 4.370796 2.449857 4.851622 5.829165 20 C 4.740688 4.792127 2.440265 4.674924 6.151899 21 C 4.803752 2.523866 3.402048 5.991555 5.401026 22 C 3.912916 4.503717 6.154435 4.781120 2.437232 23 C 5.074299 5.062673 2.795197 5.183394 6.522050 24 C 4.924530 5.527633 6.982579 5.318026 3.578027 25 C 5.570233 3.465695 4.006462 6.469731 6.135880 26 C 6.153964 6.680179 8.288254 6.583076 4.722118 27 C 5.200633 5.763085 6.971270 5.365740 4.115760 28 C 7.344215 7.806975 9.382602 7.655721 5.970264 29 C 6.562243 7.035235 8.236705 6.632438 5.501278 30 C 7.522309 7.964467 9.362827 7.679840 6.298498 31 C 8.895472 9.287191 10.656598 8.982916 7.708695 32 H 1.094783 2.806548 2.638643 2.154765 2.114112 33 H 2.845089 1.092472 3.455590 4.187981 2.617993 34 H 2.745416 1.088793 2.861044 4.219342 3.076904 35 H 2.163962 4.187656 3.522273 1.090995 2.739824 36 H 2.169373 4.235437 2.686735 1.093193 3.442198 37 H 2.165092 4.704682 4.007920 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786058 3.728870 39 H 3.745914 3.881396 2.131158 3.614595 4.907352 40 H 5.161782 5.049964 3.426966 5.636445 6.479498 41 H 5.623864 5.704642 3.426534 5.379730 7.006987 42 H 4.969404 2.862399 3.711504 6.238376 5.568264 43 H 4.949662 5.364066 7.153250 5.830699 3.498206 44 H 6.419488 4.448442 4.798521 7.183220 6.978369 45 H 6.339655 6.867029 8.569988 6.883400 4.849161 46 H 4.546917 5.148351 6.111370 4.615902 3.708974 47 H 8.285554 8.718875 10.374728 8.627703 6.868259 48 H 7.027530 7.462871 8.476375 6.967834 6.135378 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620447 6.751666 0.000000 19 C 1.385825 2.786133 7.983547 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439784 4.090467 6.840325 4.147246 4.709967 22 C 6.648508 7.243151 1.373373 8.011348 8.523832 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880887 7.709709 1.467739 9.232356 9.085536 25 C 4.602850 4.080710 7.279538 5.198136 4.728723 26 C 9.106618 9.076534 2.508201 10.473386 10.449394 27 C 8.053440 7.460780 2.478558 9.350519 8.835493 28 C 10.292965 10.057096 3.777477 11.649488 11.439999 29 C 9.369730 8.619475 3.758539 10.646545 9.979854 30 C 10.414140 9.856159 4.267155 11.731517 11.230772 31 C 11.753728 11.065004 5.695684 13.054171 12.426687 32 H 2.755105 3.856968 4.315350 3.989154 4.830252 33 H 4.123338 4.468700 3.612758 5.446804 5.718626 34 H 2.909171 4.161244 4.713630 4.189133 5.156047 35 H 4.550908 3.809524 4.075186 5.572598 4.968492 36 H 3.362223 2.986495 5.339824 4.149030 3.837177 37 H 4.552823 4.616812 4.323540 5.521905 5.572778 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524322 3.870426 2.149189 40 H 2.154289 3.869942 8.651544 1.083857 3.414797 41 H 3.846535 2.167049 8.857359 3.404489 1.084607 42 H 3.347948 4.591114 7.109886 3.980610 5.090024 43 H 7.567312 8.279001 2.219688 8.921911 9.548424 44 H 5.483617 4.605680 7.994927 5.958338 5.140050 45 H 9.245784 9.484200 2.740928 10.618022 10.833705 46 H 7.274600 6.488011 2.666022 8.525478 7.850862 47 H 11.234325 11.094265 4.655302 12.600678 12.476545 48 H 9.697024 8.688899 4.628180 10.915262 10.011797 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711879 8.835077 0.000000 24 C 7.860217 2.536350 9.745358 0.000000 25 C 2.089820 7.649736 5.229709 8.000285 0.000000 26 C 8.956394 3.029933 11.059105 1.403614 9.169585 27 C 7.983203 3.768196 9.669893 1.403619 7.768586 28 C 10.003432 4.411563 12.148238 2.425142 10.004796 29 C 9.139065 4.951282 10.892421 2.426003 8.733061 30 C 10.088622 5.212552 12.075856 2.799652 9.808926 31 C 11.323969 6.617405 13.335201 4.228207 10.894790 32 H 4.797838 4.233774 4.857110 5.688928 5.924601 33 H 3.247298 3.775266 6.101368 4.631263 3.889945 34 H 2.645780 4.497509 5.139780 5.981708 4.132600 35 H 6.304793 4.871535 5.719352 4.864113 6.452119 36 H 5.961829 5.803187 4.322946 6.375268 6.415482 37 H 6.876175 4.697767 5.948903 5.370394 7.496875 38 H 3.671117 5.579684 5.075997 5.536527 3.129239 39 H 4.554451 7.206522 3.375028 7.309969 4.103382 40 H 4.637606 8.530741 2.164087 9.965440 5.932716 41 H 5.520006 9.390059 2.146722 9.746106 5.204133 42 H 1.080769 6.922515 4.803386 8.247781 3.149717 43 H 7.584387 1.081201 9.807966 2.945855 8.443404 44 H 3.135163 8.478633 5.778287 8.578883 1.081215 45 H 9.135372 2.738635 11.322593 2.164556 9.573050 46 H 7.325171 4.028999 8.748650 2.148144 7.001346 47 H 10.886294 5.076643 13.148502 3.409853 10.947119 48 H 9.441392 5.892844 11.027371 3.411068 8.806551 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451727 2.451551 1.428555 32 H 6.810334 6.134391 8.076454 7.512753 8.386288 33 H 5.731799 4.911127 6.825713 6.150374 7.008235 34 H 7.024740 6.428098 8.244563 7.740966 8.563137 35 H 6.187782 4.660778 7.125646 5.841412 6.979742 36 H 7.661136 6.340315 8.715502 7.574346 8.680334 37 H 6.510398 5.573760 7.606916 6.818024 7.743763 38 H 6.874851 5.163850 7.721990 6.239862 7.448464 39 H 8.704054 6.881573 9.575417 7.946321 9.241482 40 H 11.149974 10.190635 12.375474 11.514705 12.545641 41 H 11.133059 9.363931 12.047888 10.426384 11.729316 42 H 9.279304 8.531149 10.408273 9.744957 10.622533 43 H 2.927579 4.311149 4.259461 5.312245 5.292638 44 H 9.750857 8.196830 10.477782 9.042817 10.155948 45 H 1.085283 3.406921 2.133553 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323106 3.301015 0.000000 34 H 9.926085 2.578043 1.778474 0.000000 35 H 8.218997 3.061664 4.289498 4.727679 0.000000 36 H 9.955241 2.501202 4.743095 4.520059 1.775665 37 H 9.049624 2.483880 4.905983 4.855765 1.774300 38 H 8.613652 4.033235 2.566670 3.473944 3.486924 39 H 10.381231 4.310306 4.507690 4.621310 3.490957 40 H 13.895288 4.521080 6.125993 4.662538 6.452668 41 H 12.859429 5.808503 6.569962 6.159500 5.525932 42 H 11.905703 4.726886 3.641066 2.544243 6.711916 43 H 6.626664 5.172336 4.590743 5.262998 5.934254 44 H 11.147488 6.857700 4.779904 5.184215 7.047451 45 H 4.583085 6.842668 5.943460 7.047642 6.647631 46 H 4.597652 5.563013 4.412957 5.915856 3.817431 47 H 2.673696 8.957248 7.720621 9.090498 8.141770 48 H 2.673388 8.041576 6.637041 8.267134 6.066351 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983410 4.821882 0.000000 39 H 3.133836 4.672216 2.394669 0.000000 40 H 4.961189 6.180778 6.006826 4.954205 0.000000 41 H 4.505161 6.274350 4.731615 2.501101 4.303187 42 H 6.195783 7.016076 4.496711 5.224880 4.234229 43 H 6.849200 5.674914 6.556659 8.261222 9.376040 44 H 7.091666 8.242643 3.647986 4.460053 6.724184 45 H 7.970156 6.712377 7.409556 9.223220 11.207138 46 H 5.513630 4.974356 4.242919 5.854039 9.416270 47 H 9.700416 8.515553 8.757521 10.637811 13.290361 48 H 7.821834 7.237583 6.324789 7.910423 11.839955 41 42 43 44 45 41 H 0.000000 42 H 5.989783 0.000000 43 H 10.432951 7.587132 0.000000 44 H 5.409286 4.166865 9.274821 0.000000 45 H 11.589690 9.337788 2.281251 10.236685 0.000000 46 H 8.334646 7.935741 4.777580 7.401075 4.298872 47 H 13.105045 11.246549 4.716190 11.429263 2.459456 48 H 10.351871 10.136371 6.332087 8.995986 4.963540 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628040 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1767708186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1225118951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3122. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001192 -0.000001816 -0.000001575 2 9 0.000000791 -0.000001190 0.000000931 3 9 -0.000000725 0.000000870 0.000002688 4 8 -0.000000616 0.000000780 0.000000439 5 7 0.000000438 -0.000000732 0.000002215 6 7 0.000000265 -0.000000161 -0.000001359 7 7 -0.000000166 0.000000119 0.000002680 8 7 0.000000301 -0.000000290 0.000003826 9 7 -0.000000806 0.000001243 -0.000003408 10 6 0.000000055 -0.000000061 0.000000766 11 6 0.000000170 -0.000000062 -0.000000565 12 6 0.000000513 -0.000000626 0.000001137 13 6 -0.000000154 0.000000328 0.000000995 14 6 -0.000000367 0.000000421 -0.000001295 15 6 0.000000405 -0.000000581 -0.000000912 16 6 0.000000212 -0.000000439 0.000001634 17 6 -0.000000882 0.000001118 0.000001432 18 6 0.000000375 -0.000000758 -0.000001866 19 6 0.000000113 -0.000000170 0.000001881 20 6 -0.000001062 0.000001302 0.000002045 21 6 0.000000782 -0.000000875 0.000003144 22 6 0.000001236 -0.000001511 -0.000001905 23 6 -0.000000398 0.000000763 0.000002044 24 6 0.000000257 -0.000000320 -0.000002193 25 6 -0.000000453 0.000000190 0.000004000 26 6 0.000000730 -0.000000754 -0.000002824 27 6 -0.000000371 0.000000662 -0.000002033 28 6 0.000000276 -0.000000407 -0.000003113 29 6 -0.000000600 0.000000956 -0.000002111 30 6 -0.000000287 0.000000515 -0.000002882 31 6 -0.000000731 0.000000862 -0.000003057 32 1 0.000000541 -0.000000735 -0.000000579 33 1 0.000000533 -0.000000777 0.000000897 34 1 0.000000894 -0.000001401 0.000001084 35 1 -0.000000722 0.000001092 -0.000001318 36 1 -0.000000592 0.000000836 -0.000000899 37 1 -0.000000229 0.000000366 -0.000002081 38 1 -0.000000599 0.000000840 0.000001317 39 1 -0.000001126 0.000001610 0.000001367 40 1 0.000000452 -0.000000686 0.000002014 41 1 -0.000001461 0.000001996 0.000002288 42 1 0.000000963 -0.000001500 0.000003149 43 1 0.000001583 -0.000002087 -0.000002222 44 1 -0.000000557 0.000000673 0.000004246 45 1 0.000001042 -0.000001462 -0.000003009 46 1 -0.000000625 0.000000948 -0.000001429 47 1 0.000000567 -0.000000747 -0.000003588 48 1 -0.000001156 0.000001662 -0.000001995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004246 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000050 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= 2.73D-12 DEPred=-2.00D-11 R=-1.36D-01 Trust test=-1.36D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-4.34497084D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.681041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632937 2.627156 2 9 0 -3.562640 -1.018300 1.751374 3 9 0 -6.953622 -0.906248 -1.480876 4 8 0 -0.769911 0.275698 -1.203500 5 7 0 -2.138929 1.986191 0.764068 6 7 0 1.556361 -1.068371 0.257616 7 7 0 -1.855373 2.696710 -0.349269 8 7 0 -3.726531 3.486168 0.631547 9 7 0 8.613713 0.927793 -1.745947 10 6 0 -1.497854 -0.216116 -0.101706 11 6 0 -0.873062 -1.582484 0.305143 12 6 0 -1.381961 0.793743 1.068170 13 6 0 -2.971754 -0.418652 -0.466330 14 6 0 -0.802275 -2.536198 -0.888775 15 6 0 0.489346 -1.405882 0.914312 16 6 0 -3.934341 -0.803528 0.467704 17 6 0 -3.417786 -0.208116 -1.772174 18 6 0 2.655955 -0.964157 1.077936 19 6 0 -5.274489 -0.974044 0.158770 20 6 0 -4.752338 -0.368043 -2.134218 21 6 0 -3.261062 2.458899 1.325336 22 6 0 2.411908 -1.233598 2.402321 23 6 0 -5.660344 -0.748615 -1.156063 24 6 0 3.943098 -0.572114 0.491572 25 6 0 -2.836247 3.584667 -0.383325 26 6 0 5.139612 -0.645042 1.221756 27 6 0 3.982972 -0.109280 -0.832944 28 6 0 6.342528 -0.258822 0.652486 29 6 0 5.180504 0.278100 -1.414065 30 6 0 6.367930 0.206287 -0.671323 31 6 0 7.605664 0.603766 -1.263602 32 1 0 -1.531024 -2.008847 1.069244 33 1 0 -0.331469 1.063778 1.198723 34 1 0 -1.765585 0.383496 2.000908 35 1 0 -0.133810 -2.135215 -1.652081 36 1 0 -1.794025 -2.674823 -1.327281 37 1 0 -0.424463 -3.511217 -0.570286 38 1 0 -0.985479 1.225342 -1.277965 39 1 0 -2.686381 0.083311 -2.517775 40 1 0 -5.988713 -1.269645 0.918539 41 1 0 -5.088781 -0.202656 -3.151973 42 1 0 -3.687171 2.036037 2.224047 43 1 0 3.095208 -1.209243 3.239879 44 1 0 -2.900707 4.328099 -1.165744 45 1 0 5.137242 -1.017449 2.241142 46 1 0 3.057525 -0.055954 -1.396248 47 1 0 7.264155 -0.319571 1.222252 48 1 0 5.204164 0.637905 -2.437754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454871 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545665 4.266737 6.301763 0.000000 5 N 4.998363 3.468241 6.048739 2.944710 0.000000 6 N 2.562171 5.332728 8.687258 3.058255 4.820997 7 N 5.869816 4.596603 6.344602 2.787335 1.350837 8 N 7.094586 4.644470 5.845490 4.734566 2.188144 9 N 9.345230 12.817258 15.677241 9.421883 11.092326 10 C 3.815793 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105433 6.373411 2.395722 3.814246 12 C 3.593756 2.916441 6.358538 2.409037 1.444788 13 C 4.998385 2.372116 4.137913 2.423562 2.826791 14 C 3.952734 4.110233 6.391118 2.829640 4.997053 15 C 1.749183 4.155656 7.834815 2.983046 4.293781 16 C 5.235003 1.353550 3.594936 3.737817 3.330746 17 C 6.233255 3.618393 3.615851 2.751129 3.589287 18 C 2.536736 6.255187 9.944588 4.298691 5.638614 19 C 6.554717 2.338541 2.347876 4.869174 4.354436 20 C 7.394375 4.115342 2.358425 4.140093 4.557674 21 C 5.884011 3.516158 5.730099 4.167399 1.340768 22 C 1.712529 6.013760 10.143941 5.040227 5.810425 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623797 11.078840 5.079813 6.603804 25 C 7.016595 5.125611 6.190776 3.986440 2.087555 26 C 4.702764 8.726339 12.394303 6.453842 7.753065 27 C 4.966843 8.027532 10.984719 4.782825 6.664767 28 C 6.077139 9.994834 13.481765 7.370018 8.774260 29 C 6.285550 9.388461 12.191970 5.954139 7.825339 30 C 6.759510 10.294916 13.392418 7.157988 8.808805 31 C 8.184058 11.681275 14.638994 8.382213 10.048862 32 H 2.797430 2.360921 6.092897 3.311163 4.052531 33 H 3.241606 3.883418 7.410409 2.565926 2.075255 34 H 3.293335 2.292750 6.379810 3.357263 2.058590 35 H 4.400720 4.958617 6.931775 2.533446 5.181145 36 H 4.822399 3.917931 5.456454 3.125653 5.120327 37 H 3.893440 4.631727 7.088368 3.854999 5.911124 38 H 5.145177 4.566463 6.340630 0.976647 2.465610 39 H 6.426977 4.495221 4.501526 2.331779 3.832903 40 H 6.972897 2.577328 2.611570 5.841835 5.044321 41 H 8.347082 5.199730 2.601008 4.762144 5.369176 42 H 5.780791 3.093203 5.749191 4.832937 2.128633 43 H 2.449401 6.824884 11.106589 6.073534 6.613368 44 H 7.958284 6.126313 6.627504 4.578610 3.128740 45 H 4.435312 8.713657 12.651275 6.959327 8.009136 46 H 4.893346 7.393255 10.047548 3.846610 5.986690 47 H 6.780768 10.862213 14.484346 8.413372 9.692495 48 H 7.109452 9.856402 12.292754 6.110986 8.123457 6 7 8 9 10 6 N 0.000000 7 N 5.117038 0.000000 8 N 6.985170 2.255322 0.000000 9 N 7.602970 10.708947 12.824952 0.000000 10 C 3.191188 2.945108 4.383101 10.308048 0.000000 11 C 2.483681 4.438997 5.825810 10.025336 1.556551 12 C 3.571862 2.419616 3.596777 10.385120 1.549792 13 C 4.631421 3.311418 4.125851 11.733430 1.531781 14 C 3.005311 5.365017 6.865242 10.069499 2.546780 15 C 1.297569 4.891381 6.464188 8.861623 2.529189 16 C 5.501099 4.152255 4.297851 12.858903 2.570166 17 C 5.440793 3.592187 4.418250 12.085030 2.544930 18 C 1.375824 5.982553 7.793637 6.859204 4.382379 19 C 6.832216 5.042111 4.744805 14.146628 3.860735 20 C 6.783142 4.579428 4.853522 13.434332 3.840034 21 C 6.065412 2.199277 1.324118 12.360719 3.507286 22 C 2.314956 6.420924 7.943065 7.768019 4.753069 23 C 7.360813 5.196054 4.986840 14.384263 4.326840 24 C 2.448983 6.709284 8.678275 5.391740 5.484767 25 C 6.430908 1.323533 1.353614 11.832891 4.039376 26 C 3.734763 7.909819 9.799170 4.832231 6.781702 27 C 2.828006 6.495675 8.631826 4.832479 5.530423 28 C 4.870183 8.771788 10.742967 3.509818 7.876688 29 C 4.212114 7.515785 9.685634 3.509868 6.824001 30 C 5.063484 8.598177 10.693607 2.592090 7.897686 31 C 6.457880 9.732813 11.845610 1.163535 9.213916 32 H 3.327939 4.925408 5.933550 10.929997 2.141519 33 H 2.999274 2.717542 4.209051 9.418379 2.165571 34 H 4.022724 3.298841 3.917529 11.048304 2.202770 35 H 2.764376 5.292315 7.051422 9.268764 2.819081 36 H 4.039514 5.460187 6.747548 11.021576 2.763149 37 H 3.252165 6.374536 7.830163 10.137831 3.497059 38 H 3.752343 1.945280 4.033725 9.615198 1.929745 39 H 5.199041 3.496118 4.751797 11.357860 2.709178 40 H 7.576640 5.867181 5.274239 15.005302 4.724261 41 H 7.518821 5.168791 5.456938 13.820751 4.711589 42 H 6.403033 3.227062 2.154179 12.973080 3.908251 43 H 3.358837 7.255806 8.682535 7.738171 5.766169 44 H 7.142360 2.102566 2.149672 12.020008 4.873404 45 H 4.093858 8.330779 10.071735 5.636195 7.082059 46 H 2.452294 5.727992 7.917197 5.653431 4.738456 47 H 5.836963 9.733110 11.645934 3.491050 8.862075 48 H 4.845912 7.644444 9.863596 3.491082 7.148673 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905659 3.060898 0.000000 15 C 1.502808 2.892025 3.854868 2.489382 0.000000 16 C 3.163009 3.070257 1.395394 3.827795 4.486792 17 C 3.560864 3.635363 1.395886 3.611268 4.890555 18 C 3.665174 4.403983 5.861180 4.277689 2.217225 19 C 4.445692 4.370795 2.449857 4.851636 5.829161 20 C 4.740689 4.792127 2.440265 4.674935 6.151902 21 C 4.803760 2.523867 3.402068 5.991570 5.401021 22 C 3.912916 4.503722 6.154439 4.781115 2.437232 23 C 5.074300 5.062672 2.795197 5.183409 6.522050 24 C 4.924530 5.527592 6.982571 5.318040 3.578027 25 C 5.570236 3.465696 4.006472 6.469738 6.135879 26 C 6.153960 6.680164 8.288253 6.583072 4.722115 27 C 5.200639 5.763002 6.971250 5.365784 4.115763 28 C 7.344213 7.806946 9.382597 7.655726 5.970262 29 C 6.562248 7.035149 8.236684 6.632484 5.501281 30 C 7.522310 7.964405 9.362813 7.679867 6.298498 31 C 8.895473 9.287123 10.656582 8.982946 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187975 2.617985 34 H 2.745413 1.088793 2.861040 4.219342 3.076894 35 H 2.163962 4.187653 3.522289 1.090995 2.739822 36 H 2.169374 4.235438 2.686743 1.093193 3.442199 37 H 2.165093 4.704680 4.007924 1.093087 2.733407 38 H 3.225330 2.418228 2.703101 3.786056 3.728877 39 H 3.745913 3.881395 2.131157 3.614599 4.907358 40 H 5.161783 5.049963 3.426966 5.636460 6.479493 41 H 5.623865 5.704642 3.426534 5.379741 7.006991 42 H 4.969416 2.862401 3.711530 6.238399 5.568259 43 H 4.949662 5.364076 7.153254 5.830692 3.498206 44 H 6.419490 4.448443 4.798528 7.183224 6.978369 45 H 6.339646 6.867043 8.569992 6.883374 4.849154 46 H 4.546926 5.148240 6.111342 4.615972 3.708980 47 H 8.285550 8.718860 10.374727 8.627698 6.868256 48 H 7.027538 7.462763 8.476347 6.967897 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620437 6.751670 0.000000 19 C 1.385825 2.786133 7.983539 0.000000 20 C 2.762022 1.392007 8.096671 2.428512 0.000000 21 C 3.439806 4.090489 6.840293 4.147271 4.709991 22 C 6.648503 7.243159 1.373373 8.011342 8.523837 23 C 2.370384 2.387634 8.613828 1.388700 1.387839 24 C 7.880874 7.709711 1.467739 9.232346 9.085539 25 C 4.602860 4.080722 7.279516 5.198147 4.728737 26 C 9.106609 9.076540 2.508201 10.473379 10.449400 27 C 8.053417 7.460773 2.478558 9.350502 8.835492 28 C 10.292953 10.057100 3.777476 11.649479 11.440004 29 C 9.369705 8.619468 3.758539 10.646527 9.979853 30 C 10.414120 9.856157 4.267154 11.731502 11.230774 31 C 11.753706 11.065001 5.695683 13.054155 12.426689 32 H 2.755100 3.856962 4.315350 3.989149 4.830245 33 H 4.123337 4.468702 3.612729 5.446803 5.718627 34 H 2.909165 4.161240 4.713604 4.189128 5.156042 35 H 4.550925 3.809544 4.075187 5.572619 4.968517 36 H 3.362242 2.986498 5.339828 4.149051 3.837186 37 H 4.552829 4.616816 4.323554 5.521913 5.572785 38 H 3.982394 2.866211 4.858416 5.029624 4.178669 39 H 3.355141 1.084345 6.524329 3.870426 2.149190 40 H 2.154289 3.869942 8.651532 1.083857 3.414797 41 H 3.846536 2.167049 8.857367 3.404489 1.084607 42 H 3.347980 4.591141 7.109851 3.980645 5.090055 43 H 7.567307 8.279011 2.219687 8.921905 9.548430 44 H 5.483625 4.605690 7.994909 5.958346 5.140061 45 H 9.245781 9.484209 2.740926 10.618017 10.833711 46 H 7.274571 6.487998 2.666023 8.525457 7.850857 47 H 11.234317 11.094272 4.655301 12.600671 12.476552 48 H 9.696994 8.688888 4.628180 10.915241 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853979 0.000000 23 C 4.711904 8.835076 0.000000 24 C 7.860161 2.536349 9.745355 0.000000 25 C 2.089819 7.649747 5.229721 8.000237 0.000000 26 C 8.956367 3.029934 11.059104 1.403614 9.169572 27 C 7.983092 3.768192 9.669886 1.403619 7.768472 28 C 10.003383 4.411562 12.148237 2.425141 10.004759 29 C 9.138941 4.951278 10.892414 2.426002 8.732932 30 C 10.088528 5.212549 12.075851 2.799651 9.808836 31 C 11.323862 6.617401 13.335196 4.228205 10.894685 32 H 4.797850 4.233772 4.857104 5.688929 5.924606 33 H 3.247293 3.775275 6.101368 4.631212 3.889945 34 H 2.645779 4.497508 5.139775 5.981667 4.132600 35 H 6.304808 4.871527 5.719377 4.864124 6.452128 36 H 5.961852 5.803183 4.322964 6.375279 6.415489 37 H 6.876188 4.697759 5.948912 5.370424 7.496881 38 H 3.671120 5.579707 5.075996 5.536513 3.129239 39 H 4.554468 7.206535 3.375028 7.309975 4.103393 40 H 4.637629 8.530730 2.164087 9.965426 5.932726 41 H 5.520030 9.390068 2.146722 9.746115 5.204146 42 H 1.080769 6.922504 4.803421 8.247722 3.149716 43 H 7.584386 1.081201 9.807965 2.945852 8.443420 44 H 3.135163 8.478647 5.778297 8.578837 1.081215 45 H 9.135382 2.738639 11.322594 2.164555 9.573078 46 H 7.325029 4.028994 8.748640 2.148145 7.001192 47 H 10.886263 5.076643 13.148503 3.409852 10.947103 48 H 9.441236 5.892838 11.027362 3.411068 8.806378 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134397 8.076453 7.512759 8.386290 33 H 5.731782 4.911022 6.825678 6.150268 7.008160 34 H 7.024721 6.428021 8.244532 7.740885 8.563077 35 H 6.187772 4.660825 7.125646 5.841461 6.979766 36 H 7.661130 6.340353 8.715505 7.574386 8.680356 37 H 6.510399 5.573836 7.606931 6.818103 7.743813 38 H 6.874858 5.163793 7.721985 6.239802 7.448430 39 H 8.704065 6.881571 9.575427 7.946319 9.241486 40 H 11.149963 10.190616 12.375461 11.514684 12.545623 41 H 11.133069 9.363937 12.047899 10.426392 11.729326 42 H 9.279271 8.531042 10.408219 9.744837 10.622439 43 H 2.927581 4.311141 4.259459 5.312235 5.292630 44 H 9.750847 8.196715 10.477748 9.042684 10.155857 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323024 3.301018 0.000000 34 H 9.926019 2.578046 1.778475 0.000000 35 H 8.219025 3.061664 4.289488 4.727676 0.000000 36 H 9.955267 2.501204 4.743090 4.520062 1.775665 37 H 9.049680 2.483878 4.905978 4.855763 1.774301 38 H 8.613611 4.033235 2.566674 3.473943 3.486925 39 H 10.381233 4.310299 4.507692 4.621306 3.490974 40 H 13.895269 4.521076 6.125992 4.662532 6.452689 41 H 12.859440 5.808496 6.569964 6.159496 5.525957 42 H 11.905596 4.726905 3.641059 2.544244 6.711936 43 H 6.626655 5.172335 4.590758 5.263001 5.934244 44 H 11.147379 6.857703 4.779904 5.184215 7.047458 45 H 4.583086 6.842659 5.943479 7.047651 6.647599 46 H 4.597651 5.563023 4.412817 5.915757 3.817511 47 H 2.673696 8.957245 7.720603 9.090480 8.141759 48 H 2.673387 8.041585 6.636910 8.267034 6.066419 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983399 4.821882 0.000000 39 H 3.133828 4.672218 2.394668 0.000000 40 H 4.961214 6.180787 6.006825 4.954205 0.000000 41 H 4.505167 6.274357 4.731615 2.501102 4.303187 42 H 6.195816 7.016095 4.496716 5.224902 4.234264 43 H 6.849195 5.674903 6.556686 8.261238 9.376028 44 H 7.091668 8.242647 3.647985 4.460061 6.724192 45 H 7.970131 6.712344 7.409584 9.223233 11.207130 46 H 5.513689 4.974464 4.242828 5.854030 9.416247 47 H 9.700410 8.515553 8.757528 10.637823 13.290350 48 H 7.821891 7.237686 6.324703 7.910416 11.839931 41 42 43 44 45 41 H 0.000000 42 H 5.989813 0.000000 43 H 10.432961 7.587122 0.000000 44 H 5.409299 4.166864 9.274841 0.000000 45 H 11.589699 9.337790 2.281264 10.236717 0.000000 46 H 8.334650 7.935609 4.777570 7.400918 4.298872 47 H 13.105058 11.246512 4.716191 11.429252 2.459457 48 H 10.351878 10.136222 6.332075 8.995804 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865692 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772104845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1229516443 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2331 2244. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2274 1729. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001328 -0.000001636 -0.000001190 2 9 0.000000898 -0.000001225 0.000001144 3 9 -0.000000612 0.000000901 0.000002683 4 8 -0.000000480 0.000000749 0.000000723 5 7 0.000000252 -0.000000310 0.000002472 6 7 0.000000003 -0.000000177 -0.000001446 7 7 -0.000000223 0.000000285 0.000002677 8 7 0.000000232 -0.000000666 0.000004331 9 7 -0.000000827 0.000001209 -0.000003378 10 6 -0.000000145 0.000000165 0.000000387 11 6 0.000000187 -0.000000436 -0.000000664 12 6 0.000000490 -0.000000849 0.000001267 13 6 -0.000000245 0.000000174 0.000001316 14 6 -0.000000400 0.000000730 -0.000001212 15 6 0.000000502 -0.000000639 -0.000001370 16 6 0.000000266 -0.000000274 0.000001006 17 6 -0.000000749 0.000001111 0.000001538 18 6 0.000000726 -0.000000613 -0.000001819 19 6 0.000000052 -0.000000183 0.000001812 20 6 -0.000000900 0.000001377 0.000001976 21 6 0.000000396 -0.000000990 0.000003192 22 6 0.000001034 -0.000001629 -0.000001943 23 6 -0.000000656 0.000000586 0.000002356 24 6 0.000000202 -0.000000266 -0.000002204 25 6 0.000000086 0.000000230 0.000003355 26 6 0.000000427 -0.000000772 -0.000002773 27 6 -0.000000381 0.000000474 -0.000001757 28 6 0.000000375 -0.000000329 -0.000003133 29 6 -0.000000715 0.000000991 -0.000002320 30 6 -0.000000320 0.000000475 -0.000002738 31 6 -0.000000439 0.000000928 -0.000003214 32 1 0.000000520 -0.000000732 -0.000000573 33 1 0.000000587 -0.000000845 0.000000865 34 1 0.000001000 -0.000001286 0.000001131 35 1 -0.000000758 0.000001046 -0.000001310 36 1 -0.000000572 0.000000841 -0.000000880 37 1 -0.000000207 0.000000344 -0.000002083 38 1 -0.000000608 0.000000785 0.000001271 39 1 -0.000001222 0.000001611 0.000001310 40 1 0.000000460 -0.000000680 0.000001979 41 1 -0.000001462 0.000002009 0.000002265 42 1 0.000001103 -0.000001539 0.000003032 43 1 0.000001489 -0.000002139 -0.000002205 44 1 -0.000000617 0.000000781 0.000004210 45 1 0.000001104 -0.000001401 -0.000003085 46 1 -0.000000663 0.000000924 -0.000001452 47 1 0.000000604 -0.000000734 -0.000003571 48 1 -0.000001120 0.000001624 -0.000001977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004331 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000057 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= 4.00D-11 DEPred=-2.68D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-5.58576912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47296 0.52704 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 -0.00000 0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 -0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50112 -0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 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0.00000 -0.00000 -0.00161 D96 3.13993 -0.00000 -0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13173 -0.00000 -0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 -0.00000 0.00000 -0.00000 0.02244 D103 0.00784 -0.00000 -0.00000 0.00000 -0.00000 0.00783 D104 -3.12118 0.00000 -0.00000 0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D107 -0.00616 0.00000 0.00000 -0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 -0.00000 0.00000 3.13905 D109 -0.00426 -0.00000 0.00000 -0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 -0.00000 0.00000 3.12493 D112 -0.01042 0.00000 0.00000 -0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 -0.00000 0.00000 -0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00274 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.437989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632903 2.627161 2 9 0 -3.562646 -1.018316 1.751365 3 9 0 -6.953611 -0.906261 -1.480903 4 8 0 -0.769908 0.275724 -1.203481 5 7 0 -2.138950 1.986192 0.764091 6 7 0 1.556367 -1.068365 0.257616 7 7 0 -1.855392 2.696724 -0.349236 8 7 0 -3.726572 3.486148 0.631565 9 7 0 8.613731 0.927733 -1.745971 10 6 0 -1.497855 -0.216104 -0.101696 11 6 0 -0.873057 -1.582472 0.305143 12 6 0 -1.381975 0.793746 1.068189 13 6 0 -2.971751 -0.418646 -0.466331 14 6 0 -0.802266 -2.536177 -0.888781 15 6 0 0.489350 -1.405866 0.914313 16 6 0 -3.934342 -0.803536 0.467694 17 6 0 -3.417778 -0.208102 -1.772175 18 6 0 2.655960 -0.964144 1.077936 19 6 0 -5.274486 -0.974059 0.158752 20 6 0 -4.752327 -0.368035 -2.134228 21 6 0 -3.261098 2.458879 1.325350 22 6 0 2.411910 -1.233570 2.402324 23 6 0 -5.660336 -0.748622 -1.156082 24 6 0 3.943105 -0.572113 0.491568 25 6 0 -2.836276 3.584668 -0.383295 26 6 0 5.139614 -0.645012 1.221763 27 6 0 3.982986 -0.109323 -0.832962 28 6 0 6.342533 -0.258807 0.652488 29 6 0 5.180520 0.278042 -1.414088 30 6 0 6.367942 0.206257 -0.671337 31 6 0 7.605679 0.603720 -1.263622 32 1 0 -1.531017 -2.008842 1.069242 33 1 0 -0.331486 1.063789 1.198748 34 1 0 -1.765600 0.383490 2.000922 35 1 0 -0.133806 -2.135184 -1.652086 36 1 0 -1.794016 -2.674807 -1.327285 37 1 0 -0.424446 -3.511195 -0.570299 38 1 0 -0.985482 1.225367 -1.277941 39 1 0 -2.686371 0.083337 -2.517770 40 1 0 -5.988713 -1.269672 0.918515 41 1 0 -5.088765 -0.202641 -3.151984 42 1 0 -3.687211 2.036003 2.224052 43 1 0 3.095208 -1.209210 3.239883 44 1 0 -2.900737 4.328107 -1.165708 45 1 0 5.137240 -1.017384 2.241161 46 1 0 3.057543 -0.056019 -1.396274 47 1 0 7.264157 -0.319534 1.222261 48 1 0 5.204186 0.637813 -2.437789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545649 4.266736 6.301764 0.000000 5 N 4.998345 3.468239 6.048738 2.944710 0.000000 6 N 2.562172 5.332737 8.687258 3.058257 4.821017 7 N 5.869796 4.596603 6.344604 2.787337 1.350837 8 N 7.094569 4.644461 5.845473 4.734562 2.188144 9 N 9.345232 12.817278 15.677242 9.421894 11.092380 10 C 3.815783 2.888034 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373410 2.395721 3.814247 12 C 3.593739 2.916440 6.358539 2.409037 1.444788 13 C 4.998380 2.372116 4.137913 2.423563 2.826790 14 C 3.952743 4.110227 6.391109 2.829642 4.997052 15 C 1.749184 4.155662 7.834815 2.983040 4.293785 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233250 3.618393 3.615851 2.751130 3.589286 18 C 2.536736 6.255197 9.944589 4.298686 5.638629 19 C 6.554719 2.338541 2.347876 4.869175 4.354435 20 C 7.394372 4.115342 2.358425 4.140094 4.557672 21 C 5.883996 3.516148 5.730085 4.167395 1.340768 22 C 1.712529 6.013768 10.143942 5.040215 5.810422 23 C 7.505944 3.595314 1.342728 4.996780 4.854526 24 C 3.975737 7.623810 11.078840 5.079814 6.603831 25 C 7.016575 5.125607 6.190770 3.986439 2.087555 26 C 4.702765 8.726349 12.394303 6.453837 7.753077 27 C 4.966844 8.027551 10.984721 4.782839 6.664823 28 C 6.077139 9.994846 13.481765 7.370017 8.774282 29 C 6.285551 9.388482 12.191971 5.954154 7.825401 30 C 6.759512 10.294933 13.392418 7.157996 8.808850 31 C 8.184059 11.681294 14.638995 8.382223 10.048913 32 H 2.797433 2.360922 6.092901 3.311163 4.052530 33 H 3.241584 3.883418 7.410409 2.565924 2.075255 34 H 3.293321 2.292752 6.379813 3.357263 2.058590 35 H 4.400729 4.958611 6.931760 2.533446 5.181144 36 H 4.822406 3.917920 5.456443 3.125661 5.120326 37 H 3.893456 4.631724 7.088362 3.855000 5.911124 38 H 5.145159 4.566463 6.340630 0.976646 2.465612 39 H 6.426970 4.495221 4.501525 2.331780 3.832903 40 H 6.972901 2.577328 2.611570 5.841835 5.044320 41 H 8.347079 5.199730 2.601008 4.762145 5.369175 42 H 5.780779 3.093188 5.749172 4.832931 2.128633 43 H 2.449400 6.824892 11.106591 6.073519 6.613362 44 H 7.958264 6.126310 6.627499 4.578610 3.128740 45 H 4.435313 8.713663 12.651276 6.959317 8.009129 46 H 4.893348 7.393277 10.047550 3.846635 5.986764 47 H 6.780769 10.862224 14.484345 8.413368 9.692508 48 H 7.109453 9.856425 12.292755 6.111009 8.123535 6 7 8 9 10 6 N 0.000000 7 N 5.117056 0.000000 8 N 6.985189 2.255322 0.000000 9 N 7.602970 10.709002 12.825024 0.000000 10 C 3.191195 2.945110 4.383095 10.308064 0.000000 11 C 2.483680 4.438999 5.825805 10.025335 1.556552 12 C 3.571882 2.419616 3.596777 10.385162 1.549792 13 C 4.631424 3.311420 4.125839 11.733440 1.531781 14 C 3.005304 5.365020 6.865232 10.069481 2.546780 15 C 1.297568 4.891382 6.464190 8.861623 2.529189 16 C 5.501105 4.152256 4.297838 12.858916 2.570165 17 C 5.440792 3.592189 4.418236 12.085032 2.544930 18 C 1.375824 5.982563 7.793654 6.859204 4.382382 19 C 6.832220 5.042113 4.744791 14.146638 3.860735 20 C 6.783141 4.579430 4.853505 13.434331 3.840033 21 C 6.065432 2.199277 1.324117 12.360784 3.507280 22 C 2.314956 6.420915 7.943065 7.768022 4.753064 23 C 7.360813 5.196057 4.986823 14.384266 4.326840 24 C 2.448983 6.709308 8.678308 5.391741 5.484775 25 C 6.430925 1.323533 1.353615 11.832956 4.039373 26 C 3.734765 7.909826 9.799187 4.832231 6.781704 27 C 2.828003 6.495733 8.631891 4.832480 5.530441 28 C 4.870184 8.771806 10.742997 3.509818 7.876694 29 C 4.212112 7.515849 9.685707 3.509869 6.824020 30 C 5.063484 8.598220 10.693664 2.592090 7.897699 31 C 6.457879 9.732863 11.845676 1.163535 9.213931 32 H 3.327939 4.925409 5.933544 10.929996 2.141520 33 H 2.999299 2.717540 4.209053 9.418428 2.165571 34 H 4.022743 3.298841 3.917529 11.048344 2.202771 35 H 2.764371 5.292316 7.051412 9.268747 2.819080 36 H 4.039509 5.460191 6.747535 11.021560 2.763150 37 H 3.252151 6.374538 7.830155 10.137797 3.497059 38 H 3.752351 1.945283 4.033723 9.615223 1.929745 39 H 5.199040 3.496121 4.751785 11.357860 2.709179 40 H 7.576645 5.867183 5.274225 15.005313 4.724261 41 H 7.518818 5.168793 5.456921 13.820746 4.711589 42 H 6.403052 3.227062 2.154179 12.973146 3.908244 43 H 3.358837 7.255793 8.682534 7.738175 5.766164 44 H 7.142376 2.102567 2.149672 12.020076 4.873403 45 H 4.093862 8.330765 10.071731 5.636195 7.082056 46 H 2.452290 5.728071 7.917278 5.653431 4.738482 47 H 5.836964 9.733118 11.645954 3.491050 8.862078 48 H 4.845909 7.644528 9.863690 3.491083 7.148697 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529712 3.905660 3.060893 0.000000 15 C 1.502808 2.892029 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827789 4.486794 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403997 5.861183 4.277685 2.217225 19 C 4.445692 4.370796 2.449857 4.851628 5.829163 20 C 4.740688 4.792127 2.440265 4.674929 6.151900 21 C 4.803756 2.523866 3.402057 5.991562 5.401024 22 C 3.912916 4.503720 6.154437 4.781118 2.437232 23 C 5.074300 5.062672 2.795197 5.183400 6.522050 24 C 4.924530 5.527616 6.982576 5.318032 3.578027 25 C 5.570235 3.465695 4.006467 6.469734 6.135879 26 C 6.153962 6.680175 8.288254 6.583073 4.722116 27 C 5.200636 5.763048 6.971261 5.365760 4.115761 28 C 7.344214 7.806965 9.382601 7.655722 5.970263 29 C 6.562246 7.035197 8.236695 6.632459 5.501279 30 C 7.522310 7.964440 9.362821 7.679852 6.298498 31 C 8.895472 9.287162 10.656591 8.982929 7.708695 32 H 1.094783 2.806549 2.638641 2.154765 2.114111 33 H 2.845088 1.092472 3.455590 4.187978 2.617990 34 H 2.745415 1.088793 2.861042 4.219342 3.076900 35 H 2.163962 4.187655 3.522280 1.090995 2.739823 36 H 2.169374 4.235437 2.686738 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786057 3.728873 39 H 3.745913 3.881396 2.131158 3.614597 4.907354 40 H 5.161783 5.049964 3.426966 5.636451 6.479496 41 H 5.623865 5.704642 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711515 6.238386 5.568262 43 H 4.949662 5.364071 7.153252 5.830696 3.498206 44 H 6.419489 4.448443 4.798525 7.183222 6.978369 45 H 6.339650 6.867039 8.569991 6.883387 4.849157 46 H 4.546922 5.148300 6.111357 4.615936 3.708977 47 H 8.285552 8.718872 10.374728 8.627699 6.868257 48 H 7.027534 7.462822 8.476362 6.967863 6.135381 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620443 6.751668 0.000000 19 C 1.385825 2.786133 7.983544 0.000000 20 C 2.762021 1.392007 8.096669 2.428512 0.000000 21 C 3.439794 4.090477 6.840312 4.147257 4.709978 22 C 6.648506 7.243155 1.373373 8.011346 8.523834 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880882 7.709710 1.467739 9.232352 9.085538 25 C 4.602855 4.080716 7.279529 5.198142 4.728729 26 C 9.106615 9.076537 2.508201 10.473384 10.449397 27 C 8.053429 7.460777 2.478558 9.350512 8.835492 28 C 10.292960 10.057098 3.777476 11.649485 11.440001 29 C 9.369719 8.619472 3.758539 10.646537 9.979853 30 C 10.414132 9.856158 4.267155 11.731511 11.230773 31 C 11.753719 11.065003 5.695684 13.054164 12.426688 32 H 2.755103 3.856966 4.315350 3.989152 4.830249 33 H 4.123338 4.468701 3.612746 5.446804 5.718626 34 H 2.909168 4.161242 4.713619 4.189131 5.156044 35 H 4.550915 3.809533 4.075187 5.572607 4.968503 36 H 3.362231 2.986496 5.339826 4.149039 3.837181 37 H 4.552825 4.616814 4.323546 5.521908 5.572781 38 H 3.982395 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524325 3.870426 2.149189 40 H 2.154289 3.869942 8.651539 1.083857 3.414797 41 H 3.846535 2.167049 8.857362 3.404489 1.084607 42 H 3.347962 4.591126 7.109871 3.980626 5.090037 43 H 7.567310 8.279006 2.219687 8.921909 9.548427 44 H 5.483622 4.605684 7.994920 5.958342 5.140055 45 H 9.245784 9.484205 2.740927 10.618021 10.833708 46 H 7.274586 6.488005 2.666022 8.525468 7.850859 47 H 11.234323 11.094269 4.655302 12.600676 12.476548 48 H 9.697011 8.688894 4.628180 10.915253 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711890 8.835076 0.000000 24 C 7.860193 2.536349 9.745357 0.000000 25 C 2.089819 7.649742 5.229715 8.000264 0.000000 26 C 8.956385 3.029933 11.059105 1.403614 9.169582 27 C 7.983153 3.768194 9.669890 1.403619 7.768534 28 C 10.003413 4.411562 12.148238 2.425141 10.004783 29 C 9.139009 4.951280 10.892418 2.426003 8.733003 30 C 10.088582 5.212550 12.075854 2.799651 9.808887 31 C 11.323923 6.617403 13.335199 4.228206 10.894745 32 H 4.797843 4.233773 4.857107 5.688928 5.924604 33 H 3.247296 3.775271 6.101368 4.631242 3.889945 34 H 2.645779 4.497510 5.139778 5.981692 4.132600 35 H 6.304799 4.871531 5.719363 4.864118 6.452123 36 H 5.961839 5.803186 4.322953 6.375273 6.415485 37 H 6.876181 4.697763 5.948907 5.370406 7.496878 38 H 3.671118 5.579695 5.075997 5.536521 3.129239 39 H 4.554458 7.206528 3.375028 7.309972 4.103386 40 H 4.637616 8.530736 2.164087 9.965434 5.932722 41 H 5.520016 9.390063 2.146722 9.746110 5.204139 42 H 1.080769 6.922511 4.803401 8.247756 3.149717 43 H 7.584388 1.081201 9.807966 2.945854 8.443411 44 H 3.135163 8.478639 5.778292 8.578864 1.081215 45 H 9.135381 2.738637 11.322594 2.164555 9.573067 46 H 7.325105 4.028997 8.748645 2.148144 7.001273 47 H 10.886284 5.076643 13.148503 3.409853 10.947116 48 H 9.441321 5.892841 11.027367 3.411068 8.806471 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810332 6.134394 8.076453 7.512756 8.386289 33 H 5.731794 4.911080 6.825700 6.150327 7.008203 34 H 7.024734 6.428064 8.244552 7.740930 8.563112 35 H 6.187777 4.660800 7.125645 5.841435 6.979752 36 H 7.661132 6.340333 8.715502 7.574365 8.680343 37 H 6.510396 5.573795 7.606920 6.818060 7.743785 38 H 6.874856 5.163824 7.721990 6.239835 7.448449 39 H 8.704059 6.881571 9.575422 7.946320 9.241484 40 H 11.149970 10.190627 12.375469 11.514696 12.545634 41 H 11.133063 9.363933 12.047893 10.426388 11.729320 42 H 9.279292 8.531101 10.408253 9.744904 10.622493 43 H 2.927580 4.311145 4.259460 5.312240 5.292634 44 H 9.750856 8.196777 10.477770 9.042757 10.155908 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323071 3.301016 0.000000 34 H 9.926057 2.578044 1.778475 0.000000 35 H 8.219010 3.061664 4.289494 4.727678 0.000000 36 H 9.955253 2.501203 4.743093 4.520060 1.775665 37 H 9.049648 2.483879 4.905981 4.855764 1.774301 38 H 8.613634 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310303 4.507691 4.621308 3.490965 40 H 13.895280 4.521078 6.125993 4.662535 6.452677 41 H 12.859434 5.808501 6.569963 6.159498 5.525942 42 H 11.905657 4.726895 3.641063 2.544243 6.711925 43 H 6.626660 5.172336 4.590750 5.263000 5.934250 44 H 11.147441 6.857701 4.779904 5.184215 7.047454 45 H 4.583085 6.842663 5.943473 7.047649 6.647614 46 H 4.597651 5.563018 4.412892 5.915810 3.817469 47 H 2.673696 8.957246 7.720617 9.090493 8.141763 48 H 2.673387 8.041580 6.636981 8.267089 6.066383 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983405 4.821882 0.000000 39 H 3.133833 4.672217 2.394668 0.000000 40 H 4.961200 6.180782 6.006826 4.954205 0.000000 41 H 4.505164 6.274353 4.731615 2.501101 4.303187 42 H 6.195798 7.016085 4.496713 5.224889 4.234245 43 H 6.849198 5.674909 6.556671 8.261229 9.376035 44 H 7.091667 8.242645 3.647985 4.460056 6.724188 45 H 7.970143 6.712358 7.409570 9.223227 11.207135 46 H 5.513658 4.974407 4.242876 5.854034 9.416259 47 H 9.700412 8.515550 8.757526 10.637817 13.290357 48 H 7.821861 7.237630 6.324750 7.910420 11.839944 41 42 43 44 45 41 H 0.000000 42 H 5.989795 0.000000 43 H 10.432956 7.587129 0.000000 44 H 5.409292 4.166864 9.274830 0.000000 45 H 11.589694 9.337794 2.281258 10.236704 0.000000 46 H 8.334647 7.935680 4.777575 7.401001 4.298872 47 H 13.105051 11.246537 4.716191 11.429262 2.459456 48 H 10.351874 10.136303 6.332081 8.995902 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628042 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769113583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1226524733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 950. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3454 3297. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 950. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1466 488. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001243 -0.000001737 -0.000001413 2 9 0.000000839 -0.000001196 0.000000992 3 9 -0.000000666 0.000000885 0.000002693 4 8 -0.000000567 0.000000772 0.000000574 5 7 0.000000470 -0.000000561 0.000002231 6 7 0.000000147 -0.000000157 -0.000001374 7 7 -0.000000255 0.000000189 0.000002706 8 7 0.000000278 -0.000000380 0.000003974 9 7 -0.000000805 0.000001237 -0.000003396 10 6 -0.000000009 0.000000045 0.000000583 11 6 0.000000191 -0.000000206 -0.000000564 12 6 0.000000475 -0.000000718 0.000001193 13 6 -0.000000180 0.000000263 0.000001147 14 6 -0.000000375 0.000000553 -0.000001268 15 6 0.000000441 -0.000000621 -0.000001140 16 6 0.000000249 -0.000000385 0.000001434 17 6 -0.000000857 0.000001114 0.000001444 18 6 0.000000535 -0.000000697 -0.000001834 19 6 0.000000080 -0.000000174 0.000001850 20 6 -0.000000989 0.000001332 0.000002022 21 6 0.000000583 -0.000000923 0.000003200 22 6 0.000001176 -0.000001559 -0.000001960 23 6 -0.000000521 0.000000697 0.000002138 24 6 0.000000206 -0.000000304 -0.000002196 25 6 -0.000000205 0.000000162 0.000003758 26 6 0.000000589 -0.000000768 -0.000002810 27 6 -0.000000373 0.000000579 -0.000001894 28 6 0.000000330 -0.000000382 -0.000003103 29 6 -0.000000682 0.000000977 -0.000002219 30 6 -0.000000316 0.000000489 -0.000002797 31 6 -0.000000577 0.000000899 -0.000003144 32 1 0.000000522 -0.000000734 -0.000000580 33 1 0.000000556 -0.000000809 0.000000882 34 1 0.000000938 -0.000001356 0.000001118 35 1 -0.000000737 0.000001071 -0.000001318 36 1 -0.000000592 0.000000838 -0.000000895 37 1 -0.000000219 0.000000354 -0.000002079 38 1 -0.000000600 0.000000814 0.000001293 39 1 -0.000001162 0.000001609 0.000001340 40 1 0.000000449 -0.000000681 0.000002001 41 1 -0.000001456 0.000001998 0.000002289 42 1 0.000001010 -0.000001538 0.000003141 43 1 0.000001535 -0.000002111 -0.000002211 44 1 -0.000000582 0.000000707 0.000004242 45 1 0.000001071 -0.000001440 -0.000003044 46 1 -0.000000639 0.000000943 -0.000001435 47 1 0.000000583 -0.000000745 -0.000003588 48 1 -0.000001134 0.000001654 -0.000001986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004242 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000019 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= -2.32D-11 DEPred=-2.44D-11 R= 9.51D-01 Trust test= 9.51D-01 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-6.50474398D-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= 1.87190243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 -0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 -0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 -0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 -0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 -0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 -0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 0.00000 0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 -0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 -0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 -0.00000 0.00000 0.00000 0.00000 3.14163 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00000 -0.00000 3.12622 D5 -2.85312 -0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 0.00000 0.00000 0.00000 0.00000 3.00616 D9 0.01312 0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01163 0.00000 0.00000 0.00000 0.00000 -1.01163 D11 1.06832 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0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13051 -0.00000 0.00000 -0.00000 -0.00000 3.13051 D88 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96779 0.00000 0.00000 0.00002 0.00002 -2.96777 D90 0.17584 0.00000 0.00000 0.00002 0.00002 0.17586 D91 0.18836 0.00000 0.00000 0.00002 0.00002 0.18838 D92 -2.95120 0.00000 0.00000 0.00002 0.00002 -2.95118 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02244 0.00000 0.00000 0.00000 0.00000 0.02244 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.078207D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632926 2.627158 2 9 0 -3.562642 -1.018303 1.751372 3 9 0 -6.953618 -0.906252 -1.480884 4 8 0 -0.769909 0.275705 -1.203494 5 7 0 -2.138935 1.986191 0.764074 6 7 0 1.556363 -1.068369 0.257616 7 7 0 -1.855378 2.696714 -0.349260 8 7 0 -3.726544 3.486161 0.631550 9 7 0 8.613718 0.927776 -1.745954 10 6 0 -1.497854 -0.216112 -0.101702 11 6 0 -0.873061 -1.582481 0.305143 12 6 0 -1.381965 0.793744 1.068176 13 6 0 -2.971753 -0.418650 -0.466330 14 6 0 -0.802273 -2.536192 -0.888776 15 6 0 0.489347 -1.405877 0.914313 16 6 0 -3.934342 -0.803530 0.467701 17 6 0 -3.417783 -0.208113 -1.772174 18 6 0 2.655956 -0.964153 1.077936 19 6 0 -5.274488 -0.974047 0.158765 20 6 0 -4.752334 -0.368042 -2.134221 21 6 0 -3.261074 2.458892 1.325339 22 6 0 2.411909 -1.233589 2.402322 23 6 0 -5.660341 -0.748618 -1.156068 24 6 0 3.943100 -0.572114 0.491571 25 6 0 -2.836255 3.584667 -0.383317 26 6 0 5.139613 -0.645037 1.221757 27 6 0 3.982976 -0.109289 -0.832948 28 6 0 6.342530 -0.258821 0.652486 29 6 0 5.180508 0.278086 -1.414071 30 6 0 6.367933 0.206278 -0.671327 31 6 0 7.605668 0.603753 -1.263608 32 1 0 -1.531022 -2.008845 1.069244 33 1 0 -0.331474 1.063781 1.198730 34 1 0 -1.765589 0.383495 2.000912 35 1 0 -0.133809 -2.135206 -1.652082 36 1 0 -1.794023 -2.674818 -1.327281 37 1 0 -0.424458 -3.511211 -0.570289 38 1 0 -0.985479 1.225349 -1.277958 39 1 0 -2.686377 0.083317 -2.517774 40 1 0 -5.988713 -1.269652 0.918533 41 1 0 -5.088776 -0.202653 -3.151977 42 1 0 -3.687184 2.036026 2.224047 43 1 0 3.095208 -1.209233 3.239881 44 1 0 -2.900716 4.328101 -1.165735 45 1 0 5.137242 -1.017436 2.241145 46 1 0 3.057529 -0.055968 -1.396254 47 1 0 7.264157 -0.319566 1.222252 48 1 0 5.204170 0.637884 -2.437762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545660 4.266737 6.301763 0.000000 5 N 4.998357 3.468239 6.048739 2.944710 0.000000 6 N 2.562172 5.332731 8.687257 3.058255 4.821003 7 N 5.869810 4.596602 6.344603 2.787336 1.350837 8 N 7.094581 4.644465 5.845483 4.734564 2.188144 9 N 9.345230 12.817264 15.677241 9.421885 11.092341 10 C 3.815790 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395722 3.814246 12 C 3.593751 2.916440 6.358539 2.409037 1.444788 13 C 4.998383 2.372116 4.137913 2.423562 2.826791 14 C 3.952736 4.110232 6.391114 2.829640 4.997052 15 C 1.749183 4.155658 7.834815 2.983044 4.293782 16 C 5.235003 1.353550 3.594936 3.737816 3.330746 17 C 6.233254 3.618393 3.615851 2.751129 3.589287 18 C 2.536736 6.255190 9.944588 4.298689 5.638619 19 C 6.554717 2.338541 2.347876 4.869174 4.354435 20 C 7.394374 4.115342 2.358425 4.140093 4.557674 21 C 5.884006 3.516153 5.730093 4.167397 1.340768 22 C 1.712529 6.013763 10.143941 5.040223 5.810424 23 C 7.505944 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623801 11.078840 5.079813 6.603812 25 C 7.016588 5.125609 6.190774 3.986440 2.087555 26 C 4.702764 8.726343 12.394303 6.453841 7.753070 27 C 4.966843 8.027537 10.984719 4.782828 6.664781 28 C 6.077139 9.994838 13.481765 7.370018 8.774267 29 C 6.285550 9.388467 12.191970 5.954142 7.825355 30 C 6.759511 10.294921 13.392417 7.157990 8.808818 31 C 8.184058 11.681280 14.638994 8.382215 10.048877 32 H 2.797431 2.360922 6.092898 3.311163 4.052531 33 H 3.241600 3.883418 7.410409 2.565925 2.075255 34 H 3.293330 2.292751 6.379812 3.357263 2.058590 35 H 4.400723 4.958615 6.931770 2.533446 5.181144 36 H 4.822401 3.917928 5.456450 3.125655 5.120327 37 H 3.893445 4.631727 7.088366 3.854999 5.911124 38 H 5.145171 4.566463 6.340630 0.976647 2.465611 39 H 6.426975 4.495221 4.501526 2.331779 3.832904 40 H 6.972898 2.577328 2.611570 5.841835 5.044320 41 H 8.347081 5.199730 2.601008 4.762144 5.369177 42 H 5.780787 3.093195 5.749183 4.832934 2.128633 43 H 2.449400 6.824887 11.106589 6.073529 6.613366 44 H 7.958278 6.126311 6.627502 4.578610 3.128740 45 H 4.435313 8.713659 12.651275 6.959324 8.009137 46 H 4.893346 7.393260 10.047548 3.846615 5.986707 47 H 6.780769 10.862217 14.484345 8.413371 9.692501 48 H 7.109452 9.856408 12.292753 6.110991 8.123477 6 7 8 9 10 6 N 0.000000 7 N 5.117043 0.000000 8 N 6.985176 2.255322 0.000000 9 N 7.602970 10.708962 12.824973 0.000000 10 C 3.191190 2.945109 4.383098 10.308052 0.000000 11 C 2.483680 4.438998 5.825808 10.025336 1.556551 12 C 3.571868 2.419616 3.596777 10.385132 1.549792 13 C 4.631421 3.311419 4.125846 11.733432 1.531781 14 C 3.005309 5.365018 6.865238 10.069494 2.546780 15 C 1.297568 4.891381 6.464188 8.861623 2.529189 16 C 5.501101 4.152255 4.297845 12.858907 2.570165 17 C 5.440792 3.592188 4.418245 12.085030 2.544930 18 C 1.375824 5.982556 7.793643 6.859204 4.382380 19 C 6.832217 5.042112 4.744799 14.146631 3.860735 20 C 6.783141 4.579429 4.853516 13.434331 3.840033 21 C 6.065418 2.199277 1.324118 12.360738 3.507284 22 C 2.314956 6.420921 7.943065 7.768020 4.753067 23 C 7.360813 5.196056 4.986833 14.384263 4.326840 24 C 2.448983 6.709290 8.678285 5.391740 5.484769 25 C 6.430913 1.323533 1.353615 11.832909 4.039375 26 C 3.734763 7.909822 9.799177 4.832231 6.781703 27 C 2.828005 6.495690 8.631843 4.832480 5.530427 28 C 4.870183 8.771794 10.742978 3.509818 7.876690 29 C 4.212114 7.515801 9.685653 3.509869 6.824006 30 C 5.063484 8.598189 10.693624 2.592090 7.897690 31 C 6.457880 9.732827 11.845629 1.163535 9.213920 32 H 3.327939 4.925409 5.933548 10.929997 2.141520 33 H 2.999281 2.717541 4.209052 9.418393 2.165571 34 H 4.022730 3.298841 3.917529 11.048315 2.202771 35 H 2.764375 5.292315 7.051417 9.268759 2.819081 36 H 4.039513 5.460188 6.747542 11.021572 2.763149 37 H 3.252161 6.374537 7.830160 10.137821 3.497059 38 H 3.752345 1.945281 4.033724 9.615204 1.929745 39 H 5.199040 3.496120 4.751793 11.357860 2.709178 40 H 7.576642 5.867181 5.274232 15.005305 4.724261 41 H 7.518820 5.168792 5.456931 13.820749 4.711589 42 H 6.403038 3.227062 2.154179 12.973100 3.908248 43 H 3.358837 7.255801 8.682535 7.738172 5.766167 44 H 7.142365 2.102566 2.149672 12.020027 4.873403 45 H 4.093859 8.330777 10.071737 5.636195 7.082059 46 H 2.452293 5.728011 7.917216 5.653431 4.738462 47 H 5.836963 9.733114 11.645943 3.491050 8.862076 48 H 4.845912 7.644464 9.863620 3.491082 7.148679 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905660 3.060896 0.000000 15 C 1.502808 2.892026 3.854868 2.489382 0.000000 16 C 3.163009 3.070257 1.395394 3.827793 4.486792 17 C 3.560863 3.635363 1.395886 3.611265 4.890554 18 C 3.665174 4.403987 5.861181 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851633 5.829162 20 C 4.740688 4.792127 2.440265 4.674933 6.151901 21 C 4.803759 2.523866 3.402063 5.991567 5.401022 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074300 5.062672 2.795197 5.183406 6.522050 24 C 4.924530 5.527599 6.982572 5.318038 3.578027 25 C 5.570236 3.465695 4.006470 6.469736 6.135879 26 C 6.153960 6.680168 8.288253 6.583071 4.722115 27 C 5.200638 5.763014 6.971252 5.365778 4.115762 28 C 7.344213 7.806952 9.382598 7.655724 5.970263 29 C 6.562248 7.035161 8.236686 6.632478 5.501280 30 C 7.522310 7.964415 9.362815 7.679863 6.298498 31 C 8.895473 9.287134 10.656584 8.982941 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187976 2.617987 34 H 2.745414 1.088793 2.861041 4.219342 3.076896 35 H 2.163962 4.187654 3.522286 1.090995 2.739822 36 H 2.169374 4.235438 2.686741 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728876 39 H 3.745913 3.881396 2.131157 3.614597 4.907356 40 H 5.161783 5.049963 3.426966 5.636457 6.479494 41 H 5.623865 5.704642 3.426534 5.379738 7.006990 42 H 4.969413 2.862401 3.711523 6.238394 5.568259 43 H 4.949662 5.364074 7.153253 5.830694 3.498206 44 H 6.419489 4.448443 4.798527 7.183223 6.978369 45 H 6.339647 6.867044 8.569992 6.883376 4.849155 46 H 4.546925 5.148255 6.111345 4.615963 3.708980 47 H 8.285551 8.718865 10.374727 8.627697 6.868256 48 H 7.027537 7.462778 8.476350 6.967889 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620439 6.751669 0.000000 19 C 1.385825 2.786133 7.983541 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439800 4.090484 6.840299 4.147265 4.709986 22 C 6.648504 7.243158 1.373373 8.011343 8.523836 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880876 7.709710 1.467739 9.232347 9.085538 25 C 4.602857 4.080720 7.279520 5.198145 4.728735 26 C 9.106611 9.076538 2.508201 10.473381 10.449399 27 C 8.053420 7.460773 2.478558 9.350505 8.835491 28 C 10.292955 10.057099 3.777476 11.649481 11.440003 29 C 9.369708 8.619468 3.758539 10.646529 9.979852 30 C 10.414123 9.856157 4.267154 11.731505 11.230773 31 C 11.753710 11.065001 5.695683 13.054157 12.426688 32 H 2.755101 3.856963 4.315350 3.989150 4.830246 33 H 4.123337 4.468702 3.612734 5.446803 5.718627 34 H 2.909167 4.161241 4.713608 4.189129 5.156043 35 H 4.550922 3.809540 4.075187 5.572615 4.968511 36 H 3.362239 2.986497 5.339827 4.149047 3.837184 37 H 4.552828 4.616815 4.323552 5.521912 5.572783 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524328 3.870426 2.149190 40 H 2.154289 3.869942 8.651534 1.083857 3.414797 41 H 3.846536 2.167049 8.857365 3.404489 1.084607 42 H 3.347972 4.591135 7.109857 3.980636 5.090048 43 H 7.567307 8.279009 2.219687 8.921906 9.548429 44 H 5.483624 4.605688 7.994912 5.958345 5.140060 45 H 9.245782 9.484208 2.740926 10.618019 10.833710 46 H 7.274574 6.487999 2.666023 8.525460 7.850857 47 H 11.234319 11.094271 4.655301 12.600673 12.476551 48 H 9.696998 8.688888 4.628180 10.915244 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853980 0.000000 23 C 4.711898 8.835076 0.000000 24 C 7.860171 2.536349 9.745355 0.000000 25 C 2.089819 7.649746 5.229719 8.000244 0.000000 26 C 8.956374 3.029934 11.059104 1.403614 9.169576 27 C 7.983108 3.768193 9.669886 1.403619 7.768487 28 C 10.003394 4.411562 12.148237 2.425141 10.004768 29 C 9.138959 4.951278 10.892414 2.426002 8.732950 30 C 10.088544 5.212549 12.075852 2.799651 9.808851 31 C 11.323880 6.617402 13.335197 4.228206 10.894702 32 H 4.797847 4.233772 4.857105 5.688929 5.924605 33 H 3.247294 3.775274 6.101368 4.631221 3.889945 34 H 2.645779 4.497508 5.139776 5.981674 4.132600 35 H 6.304804 4.871528 5.719372 4.864123 6.452126 36 H 5.961846 5.803184 4.322960 6.375277 6.415487 37 H 6.876185 4.697761 5.948910 5.370419 7.496880 38 H 3.671119 5.579703 5.075996 5.536515 3.129239 39 H 4.554464 7.206533 3.375028 7.309974 4.103391 40 H 4.637623 8.530732 2.164087 9.965428 5.932724 41 H 5.520024 9.390066 2.146722 9.746113 5.204144 42 H 1.080769 6.922507 4.803412 8.247733 3.149716 43 H 7.584387 1.081201 9.807965 2.945853 8.443417 44 H 3.135163 8.478644 5.778295 8.578845 1.081215 45 H 9.135386 2.738639 11.322594 2.164555 9.573078 46 H 7.325048 4.028995 8.748640 2.148144 7.001211 47 H 10.886272 5.076644 13.148503 3.409853 10.947109 48 H 9.441257 5.892839 11.027362 3.411068 8.806401 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134396 8.076453 7.512758 8.386290 33 H 5.731787 4.911037 6.825685 6.150283 7.008172 34 H 7.024726 6.428032 8.244538 7.740896 8.563087 35 H 6.187773 4.660819 7.125645 5.841454 6.979762 36 H 7.661130 6.340348 8.715504 7.574381 8.680353 37 H 6.510397 5.573825 7.606927 6.818092 7.743805 38 H 6.874858 5.163800 7.721987 6.239810 7.448435 39 H 8.704063 6.881570 9.575425 7.946318 9.241484 40 H 11.149966 10.190618 12.375464 11.514687 12.545626 41 H 11.133067 9.363935 12.047897 10.426390 11.729323 42 H 9.279279 8.531058 10.408231 9.744855 10.622455 43 H 2.927581 4.311142 4.259459 5.312236 5.292631 44 H 9.750851 8.196730 10.477755 9.042702 10.155871 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323038 3.301018 0.000000 34 H 9.926030 2.578046 1.778475 0.000000 35 H 8.219021 3.061664 4.289490 4.727677 0.000000 36 H 9.955263 2.501204 4.743091 4.520062 1.775665 37 H 9.049671 2.483878 4.905979 4.855763 1.774301 38 H 8.613617 4.033235 2.566673 3.473943 3.486924 39 H 10.381232 4.310300 4.507692 4.621307 3.490970 40 H 13.895272 4.521076 6.125992 4.662533 6.452685 41 H 12.859437 5.808497 6.569964 6.159497 5.525951 42 H 11.905614 4.726901 3.641061 2.544244 6.711932 43 H 6.626657 5.172335 4.590755 5.263000 5.934246 44 H 11.147397 6.857702 4.779904 5.184215 7.047456 45 H 4.583086 6.842660 5.943480 7.047652 6.647602 46 H 4.597651 5.563021 4.412836 5.915770 3.817501 47 H 2.673696 8.957245 7.720609 9.090484 8.141759 48 H 2.673387 8.041584 6.636928 8.267048 6.066410 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983401 4.821881 0.000000 39 H 3.133829 4.672217 2.394668 0.000000 40 H 4.961210 6.180786 6.006826 4.954205 0.000000 41 H 4.505165 6.274354 4.731615 2.501102 4.303187 42 H 6.195809 7.016091 4.496715 5.224897 4.234255 43 H 6.849196 5.674905 6.556681 8.261235 9.376030 44 H 7.091667 8.242646 3.647985 4.460061 6.724190 45 H 7.970133 6.712346 7.409581 9.223231 11.207132 46 H 5.513682 4.974450 4.242839 5.854030 9.416250 47 H 9.700410 8.515550 8.757528 10.637821 13.290352 48 H 7.821883 7.237672 6.324714 7.910416 11.839934 41 42 43 44 45 41 H 0.000000 42 H 5.989806 0.000000 43 H 10.432959 7.587125 0.000000 44 H 5.409297 4.166864 9.274838 0.000000 45 H 11.589697 9.337795 2.281263 10.236717 0.000000 46 H 8.334648 7.935626 4.777571 7.400938 4.298872 47 H 13.105055 11.246522 4.716191 11.429257 2.459457 48 H 10.351875 10.136243 6.332076 8.995828 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772056823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1229468190 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2296 2031. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1466 488. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001305 -0.000001693 -0.000001283 2 9 0.000000877 -0.000001217 0.000001097 3 9 -0.000000641 0.000000894 0.000002683 4 8 -0.000000503 0.000000772 0.000000665 5 7 0.000000264 -0.000000418 0.000002427 6 7 0.000000072 -0.000000180 -0.000001434 7 7 -0.000000174 0.000000233 0.000002668 8 7 0.000000250 -0.000000610 0.000004241 9 7 -0.000000834 0.000001213 -0.000003380 10 6 -0.000000109 0.000000099 0.000000472 11 6 0.000000168 -0.000000337 -0.000000649 12 6 0.000000495 -0.000000804 0.000001228 13 6 -0.000000241 0.000000216 0.000001242 14 6 -0.000000392 0.000000645 -0.000001235 15 6 0.000000477 -0.000000610 -0.000001249 16 6 0.000000242 -0.000000313 0.000001124 17 6 -0.000000767 0.000001112 0.000001535 18 6 0.000000628 -0.000000649 -0.000001836 19 6 0.000000082 -0.000000177 0.000001830 20 6 -0.000000945 0.000001358 0.000001992 21 6 0.000000501 -0.000000936 0.000003170 22 6 0.000001080 -0.000001596 -0.000001919 23 6 -0.000000592 0.000000626 0.000002293 24 6 0.000000236 -0.000000281 -0.000002200 25 6 -0.000000070 0.000000234 0.000003509 26 6 0.000000499 -0.000000765 -0.000002792 27 6 -0.000000376 0.000000524 -0.000001827 28 6 0.000000345 -0.000000354 -0.000003121 29 6 -0.000000686 0.000000982 -0.000002269 30 6 -0.000000324 0.000000478 -0.000002773 31 6 -0.000000496 0.000000921 -0.000003183 32 1 0.000000526 -0.000000733 -0.000000573 33 1 0.000000577 -0.000000822 0.000000872 34 1 0.000000974 -0.000001316 0.000001118 35 1 -0.000000749 0.000001057 -0.000001311 36 1 -0.000000573 0.000000840 -0.000000883 37 1 -0.000000213 0.000000351 -0.000002083 38 1 -0.000000606 0.000000795 0.000001283 39 1 -0.000001202 0.000001611 0.000001325 40 1 0.000000459 -0.000000681 0.000001984 41 1 -0.000001465 0.000002007 0.000002265 42 1 0.000001081 -0.000001518 0.000003038 43 1 0.000001512 -0.000002126 -0.000002208 44 1 -0.000000600 0.000000756 0.000004218 45 1 0.000001089 -0.000001413 -0.000003064 46 1 -0.000000653 0.000000929 -0.000001448 47 1 0.000000597 -0.000000735 -0.000003577 48 1 -0.000001127 0.000001632 -0.000001982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004241 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000033 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= 3.64D-12 DEPred=-4.08D-12 R=-8.92D-01 Trust test=-8.92D-01 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.76945045D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 -0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.044538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632887 2.627163 2 9 0 -3.562648 -1.018322 1.751361 3 9 0 -6.953605 -0.906267 -1.480915 4 8 0 -0.769907 0.275736 -1.203473 5 7 0 -2.138960 1.986192 0.764102 6 7 0 1.556370 -1.068362 0.257616 7 7 0 -1.855400 2.696731 -0.349221 8 7 0 -3.726591 3.486138 0.631573 9 7 0 8.613739 0.927705 -1.745982 10 6 0 -1.497856 -0.216098 -0.101692 11 6 0 -0.873055 -1.582466 0.305144 12 6 0 -1.381981 0.793748 1.068197 13 6 0 -2.971750 -0.418643 -0.466331 14 6 0 -0.802262 -2.536167 -0.888783 15 6 0 0.489352 -1.405859 0.914313 16 6 0 -3.934342 -0.803539 0.467690 17 6 0 -3.417774 -0.208096 -1.772176 18 6 0 2.655962 -0.964137 1.077936 19 6 0 -5.274485 -0.974065 0.158744 20 6 0 -4.752322 -0.368032 -2.134233 21 6 0 -3.261115 2.458869 1.325356 22 6 0 2.411911 -1.233556 2.402325 23 6 0 -5.660332 -0.748626 -1.156090 24 6 0 3.943108 -0.572113 0.491567 25 6 0 -2.836290 3.584669 -0.383282 26 6 0 5.139616 -0.645001 1.221765 27 6 0 3.982993 -0.109340 -0.832970 28 6 0 6.342536 -0.258802 0.652488 29 6 0 5.180528 0.278017 -1.414099 30 6 0 6.367948 0.206244 -0.671343 31 6 0 7.605686 0.603698 -1.263631 32 1 0 -1.531014 -2.008840 1.069241 33 1 0 -0.331493 1.063794 1.198758 34 1 0 -1.765606 0.383488 2.000928 35 1 0 -0.133804 -2.135170 -1.652088 36 1 0 -1.794012 -2.674799 -1.327286 37 1 0 -0.424438 -3.511185 -0.570305 38 1 0 -0.985483 1.225379 -1.277930 39 1 0 -2.686367 0.083348 -2.517768 40 1 0 -5.988713 -1.269683 0.918504 41 1 0 -5.088758 -0.202636 -3.151989 42 1 0 -3.687229 2.035986 2.224054 43 1 0 3.095208 -1.209194 3.239885 44 1 0 -2.900752 4.328111 -1.165692 45 1 0 5.137240 -1.017357 2.241169 46 1 0 3.057550 -0.056045 -1.396285 47 1 0 7.264158 -0.319521 1.222264 48 1 0 5.204196 0.637775 -2.437804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454875 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545641 4.266736 6.301765 0.000000 5 N 4.998336 3.468237 6.048738 2.944710 0.000000 6 N 2.562172 5.332741 8.687257 3.058258 4.821026 7 N 5.869786 4.596603 6.344606 2.787339 1.350837 8 N 7.094561 4.644455 5.845465 4.734560 2.188144 9 N 9.345232 12.817287 15.677242 9.421899 11.092406 10 C 3.815778 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373409 2.395721 3.814247 12 C 3.593730 2.916440 6.358539 2.409036 1.444788 13 C 4.998378 2.372116 4.137913 2.423563 2.826789 14 C 3.952747 4.110225 6.391104 2.829643 4.997052 15 C 1.749184 4.155664 7.834815 2.983037 4.293786 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233248 3.618393 3.615851 2.751130 3.589286 18 C 2.536737 6.255202 9.944589 4.298684 5.638636 19 C 6.554720 2.338541 2.347876 4.869175 4.354434 20 C 7.394371 4.115342 2.358425 4.140095 4.557672 21 C 5.883988 3.516142 5.730078 4.167393 1.340768 22 C 1.712529 6.013771 10.143942 5.040209 5.810420 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623816 11.078841 5.079814 6.603844 25 C 7.016566 5.125604 6.190766 3.986438 2.087555 26 C 4.702765 8.726354 12.394303 6.453835 7.753084 27 C 4.966845 8.027560 10.984721 4.782845 6.664848 28 C 6.077140 9.994852 13.481765 7.370017 8.774294 29 C 6.285552 9.388491 12.191972 5.954161 7.825428 30 C 6.759512 10.294941 13.392419 7.158000 8.808871 31 C 8.184060 11.681302 14.638995 8.382227 10.048937 32 H 2.797434 2.360922 6.092902 3.311163 4.052529 33 H 3.241574 3.883419 7.410409 2.565922 2.075255 34 H 3.293313 2.292753 6.379815 3.357263 2.058590 35 H 4.400734 4.958608 6.931752 2.533446 5.181144 36 H 4.822409 3.917915 5.456437 3.125664 5.120325 37 H 3.893464 4.631724 7.088359 3.855000 5.911124 38 H 5.145150 4.566462 6.340631 0.976646 2.465612 39 H 6.426967 4.495221 4.501525 2.331782 3.832903 40 H 6.972903 2.577328 2.611570 5.841836 5.044319 41 H 8.347077 5.199730 2.601008 4.762146 5.369175 42 H 5.780773 3.093179 5.749162 4.832928 2.128633 43 H 2.449399 6.824895 11.106591 6.073513 6.613359 44 H 7.958254 6.126308 6.627496 4.578610 3.128740 45 H 4.435313 8.713666 12.651276 6.959312 8.009128 46 H 4.893348 7.393286 10.047551 3.846645 5.986796 47 H 6.780769 10.862229 14.484345 8.413366 9.692516 48 H 7.109454 9.856435 12.292755 6.111018 8.123569 6 7 8 9 10 6 N 0.000000 7 N 5.117064 0.000000 8 N 6.985198 2.255322 0.000000 9 N 7.602970 10.709027 12.825057 0.000000 10 C 3.191199 2.945111 4.383091 10.308071 0.000000 11 C 2.483680 4.439000 5.825802 10.025335 1.556552 12 C 3.571891 2.419616 3.596776 10.385180 1.549792 13 C 4.631426 3.311420 4.125833 11.733445 1.531780 14 C 3.005300 5.365021 6.865227 10.069473 2.546779 15 C 1.297568 4.891383 6.464190 8.861623 2.529188 16 C 5.501107 4.152256 4.297831 12.858923 2.570165 17 C 5.440792 3.592190 4.418228 12.085034 2.544930 18 C 1.375824 5.982568 7.793662 6.859205 4.382384 19 C 6.832221 5.042114 4.744783 14.146642 3.860734 20 C 6.783140 4.579431 4.853497 13.434331 3.840033 21 C 6.065442 2.199277 1.324117 12.360814 3.507277 22 C 2.314956 6.420911 7.943065 7.768023 4.753062 23 C 7.360814 5.196058 4.986814 14.384268 4.326840 24 C 2.448983 6.709319 8.678323 5.391741 5.484778 25 C 6.430933 1.323533 1.353615 11.832987 4.039372 26 C 3.734765 7.909830 9.799197 4.832231 6.781706 27 C 2.828002 6.495758 8.631919 4.832480 5.530449 28 C 4.870184 8.771815 10.743013 3.509818 7.876697 29 C 4.212112 7.515877 9.685741 3.509869 6.824029 30 C 5.063484 8.598241 10.693691 2.592090 7.897705 31 C 6.457879 9.732887 11.845707 1.163535 9.213938 32 H 3.327938 4.925409 5.933540 10.929995 2.141520 33 H 2.999311 2.717538 4.209055 9.418450 2.165571 34 H 4.022751 3.298842 3.917529 11.048362 2.202772 35 H 2.764369 5.292317 7.051406 9.268739 2.819079 36 H 4.039507 5.460193 6.747528 11.021553 2.763151 37 H 3.252144 6.374539 7.830151 10.137781 3.497059 38 H 3.752354 1.945285 4.033721 9.615235 1.929745 39 H 5.199039 3.496123 4.751779 11.357860 2.709179 40 H 7.576647 5.867183 5.274217 15.005319 4.724260 41 H 7.518817 5.168794 5.456912 13.820743 4.711589 42 H 6.403061 3.227062 2.154179 12.973176 3.908239 43 H 3.358837 7.255787 8.682533 7.738178 5.766161 44 H 7.142384 2.102567 2.149672 12.020108 4.873402 45 H 4.093863 8.330761 10.071731 5.636194 7.082056 46 H 2.452288 5.728106 7.917312 5.653431 4.738493 47 H 5.836965 9.733123 11.645966 3.491050 8.862079 48 H 4.845908 7.644565 9.863732 3.491083 7.148707 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905661 3.060891 0.000000 15 C 1.502808 2.892031 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827785 4.486795 17 C 3.560863 3.635363 1.395886 3.611260 4.890552 18 C 3.665174 4.404003 5.861184 4.277684 2.217225 19 C 4.445691 4.370796 2.449857 4.851624 5.829164 20 C 4.740688 4.792128 2.440265 4.674925 6.151899 21 C 4.803754 2.523866 3.402051 5.991557 5.401026 22 C 3.912916 4.503718 6.154436 4.781119 2.437232 23 C 5.074299 5.062673 2.795197 5.183396 6.522050 24 C 4.924530 5.527627 6.982578 5.318028 3.578027 25 C 5.570234 3.465695 4.006464 6.469732 6.135880 26 C 6.153962 6.680181 8.288255 6.583073 4.722117 27 C 5.200635 5.763068 6.971266 5.365750 4.115761 28 C 7.344214 7.806974 9.382602 7.655720 5.970264 29 C 6.562245 7.035218 8.236700 6.632448 5.501279 30 C 7.522309 7.964456 9.362825 7.679845 6.298498 31 C 8.895472 9.287180 10.656596 8.982921 7.708695 32 H 1.094783 2.806549 2.638642 2.154765 2.114112 33 H 2.845088 1.092472 3.455590 4.187980 2.617992 34 H 2.745416 1.088793 2.861043 4.219342 3.076903 35 H 2.163962 4.187656 3.522276 1.090995 2.739824 36 H 2.169373 4.235437 2.686736 1.093193 3.442199 37 H 2.165092 4.704682 4.007921 1.093087 2.733405 38 H 3.225330 2.418228 2.703102 3.786058 3.728871 39 H 3.745913 3.881396 2.131158 3.614596 4.907353 40 H 5.161782 5.049964 3.426966 5.636447 6.479497 41 H 5.623864 5.704642 3.426534 5.379732 7.006987 42 H 4.969406 2.862399 3.711508 6.238380 5.568263 43 H 4.949662 5.364068 7.153251 5.830698 3.498206 44 H 6.419488 4.448443 4.798522 7.183220 6.978369 45 H 6.339652 6.867038 8.569991 6.883391 4.849159 46 H 4.546920 5.148326 6.111363 4.615920 3.708976 47 H 8.285553 8.718878 10.374729 8.627699 6.868258 48 H 7.027532 7.462848 8.476368 6.967849 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620445 6.751667 0.000000 19 C 1.385825 2.786133 7.983546 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439787 4.090471 6.840320 4.147250 4.709971 22 C 6.648508 7.243152 1.373373 8.011347 8.523833 23 C 2.370383 2.387635 8.613830 1.388700 1.387839 24 C 7.880885 7.709710 1.467739 9.232354 9.085537 25 C 4.602852 4.080712 7.279535 5.198138 4.728726 26 C 9.106617 9.076535 2.508201 10.473386 10.449396 27 C 8.053435 7.460778 2.478558 9.350516 8.835493 28 C 10.292964 10.057097 3.777477 11.649488 11.440000 29 C 9.369725 8.619473 3.758539 10.646541 9.979853 30 C 10.414137 9.856159 4.267155 11.731514 11.230772 31 C 11.753725 11.065004 5.695684 13.054168 12.426688 32 H 2.755104 3.856967 4.315350 3.989153 4.830251 33 H 4.123338 4.468701 3.612754 5.446804 5.718626 34 H 2.909170 4.161243 4.713626 4.189133 5.156046 35 H 4.550911 3.809527 4.075186 5.572601 4.968496 36 H 3.362226 2.986495 5.339825 4.149033 3.837178 37 H 4.552824 4.616812 4.323542 5.521906 5.572779 38 H 3.982395 2.866211 4.858416 5.029625 4.178670 39 H 3.355141 1.084345 6.524323 3.870426 2.149189 40 H 2.154289 3.869942 8.651542 1.083857 3.414797 41 H 3.846535 2.167049 8.857360 3.404489 1.084607 42 H 3.347953 4.591118 7.109881 3.980616 5.090028 43 H 7.567311 8.279003 2.219688 8.921910 9.548425 44 H 5.483619 4.605682 7.994925 5.958340 5.140052 45 H 9.245785 9.484203 2.740927 10.618022 10.833707 46 H 7.274593 6.488007 2.666022 8.525473 7.850860 47 H 11.234325 11.094267 4.655302 12.600678 12.476547 48 H 9.697018 8.688897 4.628180 10.915258 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711883 8.835077 0.000000 24 C 7.860209 2.536350 9.745357 0.000000 25 C 2.089820 7.649739 5.229712 8.000277 0.000000 26 C 8.956395 3.029933 11.059105 1.403614 9.169589 27 C 7.983180 3.768195 9.669891 1.403619 7.768561 28 C 10.003429 4.411563 12.148239 2.425141 10.004795 29 C 9.139040 4.951281 10.892419 2.426003 8.733035 30 C 10.088606 5.212551 12.075855 2.799651 9.808911 31 C 11.323951 6.617404 13.335201 4.228206 10.894773 32 H 4.797840 4.233773 4.857109 5.688928 5.924602 33 H 3.247298 3.775269 6.101368 4.631255 3.889945 34 H 2.645780 4.497510 5.139780 5.981702 4.132600 35 H 6.304795 4.871534 5.719356 4.864115 6.452120 36 H 5.961832 5.803187 4.322948 6.375270 6.415483 37 H 6.876177 4.697765 5.948904 5.370398 7.496876 38 H 3.671117 5.579689 5.075997 5.536525 3.129238 39 H 4.554453 7.206524 3.375028 7.309970 4.103384 40 H 4.637609 8.530739 2.164087 9.965437 5.932718 41 H 5.520009 9.390060 2.146722 9.746108 5.204135 42 H 1.080769 6.922514 4.803391 8.247772 3.149717 43 H 7.584388 1.081201 9.807966 2.945854 8.443407 44 H 3.135163 8.478636 5.778289 8.578876 1.081215 45 H 9.135383 2.738637 11.322594 2.164555 9.573065 46 H 7.325138 4.028997 8.748647 2.148144 7.001309 47 H 10.886296 5.076643 13.148503 3.409853 10.947124 48 H 9.441358 5.892842 11.027369 3.411068 8.806512 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451727 2.451551 1.428555 32 H 6.810332 6.134393 8.076453 7.512755 8.386288 33 H 5.731801 4.911105 6.825711 6.150353 7.008223 34 H 7.024740 6.428082 8.244561 7.740950 8.563127 35 H 6.187778 4.660789 7.125644 5.841424 6.979746 36 H 7.661132 6.340324 8.715501 7.574356 8.680338 37 H 6.510394 5.573777 7.606915 6.818041 7.743772 38 H 6.874855 5.163837 7.721992 6.239849 7.448459 39 H 8.704057 6.881572 9.575420 7.946320 9.241483 40 H 11.149973 10.190631 12.375473 11.514701 12.545638 41 H 11.133061 9.363931 12.047891 10.426385 11.729318 42 H 9.279304 8.531127 10.408269 9.744933 10.622518 43 H 2.927580 4.311147 4.259461 5.312242 5.292636 44 H 9.750862 8.196805 10.477782 9.042789 10.155933 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323092 3.301016 0.000000 34 H 9.926074 2.578044 1.778475 0.000000 35 H 8.219003 3.061664 4.289496 4.727679 0.000000 36 H 9.955246 2.501202 4.743094 4.520060 1.775665 37 H 9.049633 2.483880 4.905982 4.855765 1.774301 38 H 8.613645 4.033235 2.566671 3.473944 3.486924 39 H 10.381232 4.310305 4.507691 4.621310 3.490960 40 H 13.895285 4.521079 6.125993 4.662537 6.452671 41 H 12.859432 5.808502 6.569963 6.159499 5.525935 42 H 11.905685 4.726889 3.641065 2.544243 6.711919 43 H 6.626662 5.172336 4.590746 5.262999 5.934253 44 H 11.147470 6.857700 4.779904 5.184215 7.047452 45 H 4.583085 6.842665 5.943471 7.047649 6.647621 46 H 4.597652 5.563016 4.412924 5.915833 3.817452 47 H 2.673696 8.957247 7.720624 9.090499 8.141765 48 H 2.673387 8.041579 6.637012 8.267112 6.066367 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983408 4.821882 0.000000 39 H 3.133834 4.672216 2.394669 0.000000 40 H 4.961193 6.180779 6.006826 4.954205 0.000000 41 H 4.505161 6.274350 4.731615 2.501101 4.303187 42 H 6.195788 7.016079 4.496711 5.224883 4.234234 43 H 6.849199 5.674911 6.556664 8.261225 9.376038 44 H 7.091666 8.242644 3.647985 4.460054 6.724186 45 H 7.970147 6.712364 7.409565 9.223224 11.207138 46 H 5.513646 4.974383 4.242896 5.854036 9.416264 47 H 9.700412 8.515547 8.757526 10.637814 13.290360 48 H 7.821848 7.237606 6.324770 7.910421 11.839949 41 42 43 44 45 41 H 0.000000 42 H 5.989787 0.000000 43 H 10.432953 7.587132 0.000000 44 H 5.409289 4.166865 9.274826 0.000000 45 H 11.589692 9.337798 2.281256 10.236701 0.000000 46 H 8.334646 7.935710 4.777577 7.401037 4.298872 47 H 13.105048 11.246550 4.716191 11.429270 2.459456 48 H 10.351872 10.136339 6.332083 8.995945 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1768251082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1225661961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1198 643. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2447 949. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001196 -0.000001792 -0.000001546 2 9 0.000000820 -0.000001193 0.000000990 3 9 -0.000000656 0.000000881 0.000002709 4 8 -0.000000618 0.000000760 0.000000466 5 7 0.000000521 -0.000000657 0.000002107 6 7 0.000000190 -0.000000159 -0.000001339 7 7 -0.000000248 0.000000185 0.000002653 8 7 0.000000229 -0.000000278 0.000003871 9 7 -0.000000872 0.000001214 -0.000003373 10 6 0.000000101 -0.000000034 0.000000726 11 6 0.000000194 -0.000000087 -0.000000551 12 6 0.000000509 -0.000000687 0.000001183 13 6 -0.000000099 0.000000334 0.000001024 14 6 -0.000000354 0.000000473 -0.000001301 15 6 0.000000426 -0.000000598 -0.000001004 16 6 0.000000184 -0.000000440 0.000001624 17 6 -0.000000940 0.000001118 0.000001359 18 6 0.000000451 -0.000000733 -0.000001888 19 6 0.000000057 -0.000000170 0.000001838 20 6 -0.000001038 0.000001301 0.000002071 21 6 0.000000661 -0.000000872 0.000003231 22 6 0.000001239 -0.000001531 -0.000001913 23 6 -0.000000460 0.000000755 0.000002032 24 6 0.000000272 -0.000000314 -0.000002180 25 6 -0.000000245 0.000000076 0.000003949 26 6 0.000000588 -0.000000771 -0.000002837 27 6 -0.000000410 0.000000607 -0.000001918 28 6 0.000000273 -0.000000475 -0.000002900 29 6 -0.000000804 0.000000969 -0.000002251 30 6 -0.000000411 0.000000480 -0.000002807 31 6 -0.000000324 0.000000997 -0.000003255 32 1 0.000000522 -0.000000737 -0.000000572 33 1 0.000000529 -0.000000786 0.000000890 34 1 0.000000899 -0.000001386 0.000001094 35 1 -0.000000736 0.000001079 -0.000001308 36 1 -0.000000598 0.000000835 -0.000000901 37 1 -0.000000227 0.000000360 -0.000002078 38 1 -0.000000602 0.000000845 0.000001310 39 1 -0.000001123 0.000001608 0.000001362 40 1 0.000000455 -0.000000682 0.000002015 41 1 -0.000001453 0.000001994 0.000002297 42 1 0.000000962 -0.000001522 0.000003183 43 1 0.000001568 -0.000002095 -0.000002219 44 1 -0.000000574 0.000000683 0.000004244 45 1 0.000001065 -0.000001456 -0.000003038 46 1 -0.000000614 0.000000958 -0.000001433 47 1 0.000000618 -0.000000746 -0.000003596 48 1 -0.000001122 0.000001687 -0.000002019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004244 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000054 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= -1.36D-12 DEPred=-1.04D-11 R= 1.31D-01 Trust test= 1.31D-01 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-5.54480386D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 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R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 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0.00784 D104 -3.12118 0.00000 0.00000 0.00001 0.00001 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00001 -0.00001 3.13345 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000391 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-3.562711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632958 2.627154 2 9 0 -3.562636 -1.018284 1.751382 3 9 0 -6.953628 -0.906239 -1.480857 4 8 0 -0.769912 0.275680 -1.203512 5 7 0 -2.138914 1.986191 0.764051 6 7 0 1.556357 -1.068376 0.257617 7 7 0 -1.855361 2.696701 -0.349292 8 7 0 -3.726508 3.486177 0.631530 9 7 0 8.613702 0.927833 -1.745932 10 6 0 -1.497852 -0.216124 -0.101711 11 6 0 -0.873065 -1.582492 0.305143 12 6 0 -1.381950 0.793741 1.068158 13 6 0 -2.971754 -0.418656 -0.466329 14 6 0 -0.802282 -2.536212 -0.888770 15 6 0 0.489343 -1.405892 0.914312 16 6 0 -3.934341 -0.803520 0.467711 17 6 0 -3.417790 -0.208128 -1.772173 18 6 0 2.655951 -0.964166 1.077936 19 6 0 -5.274490 -0.974031 0.158783 20 6 0 -4.752344 -0.368051 -2.134212 21 6 0 -3.261042 2.458909 1.325323 22 6 0 2.411907 -1.233616 2.402320 23 6 0 -5.660349 -0.748611 -1.156051 24 6 0 3.943093 -0.572115 0.491574 25 6 0 -2.836229 3.584664 -0.383347 26 6 0 5.139611 -0.645070 1.221749 27 6 0 3.982961 -0.109244 -0.832929 28 6 0 6.342525 -0.258840 0.652483 29 6 0 5.180491 0.278147 -1.414046 30 6 0 6.367922 0.206307 -0.671313 31 6 0 7.605654 0.603797 -1.263589 32 1 0 -1.531029 -2.008849 1.069246 33 1 0 -0.331457 1.063772 1.198706 34 1 0 -1.765574 0.383501 2.000899 35 1 0 -0.133813 -2.135235 -1.652077 36 1 0 -1.794031 -2.674835 -1.327276 37 1 0 -0.424474 -3.511231 -0.570275 38 1 0 -0.985476 1.225325 -1.277981 39 1 0 -2.686386 0.083290 -2.517779 40 1 0 -5.988714 -1.269623 0.918557 41 1 0 -5.088790 -0.202670 -3.151967 42 1 0 -3.687147 2.036057 2.224040 43 1 0 3.095208 -1.209263 3.239878 44 1 0 -2.900689 4.328092 -1.165771 45 1 0 5.137245 -1.017508 2.241123 46 1 0 3.057510 -0.055897 -1.396226 47 1 0 7.264156 -0.319611 1.222240 48 1 0 5.204147 0.637982 -2.437725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454870 0.000000 3 F 8.771105 4.686017 0.000000 4 O 4.545674 4.266738 6.301762 0.000000 5 N 4.998375 3.468239 6.048739 2.944710 0.000000 6 N 2.562171 5.332723 8.687257 3.058253 4.820984 7 N 5.869830 4.596601 6.344601 2.787334 1.350837 8 N 7.094597 4.644469 5.845495 4.734568 2.188144 9 N 9.345229 12.817245 15.677240 9.421875 11.092289 10 C 3.815799 2.888035 5.669550 1.409160 2.451672 11 C 2.840280 3.105435 6.373411 2.395722 3.814246 12 C 3.593767 2.916440 6.358538 2.409038 1.444788 13 C 4.998387 2.372117 4.137913 2.423562 2.826791 14 C 3.952728 4.110238 6.391122 2.829638 4.997053 15 C 1.749183 4.155654 7.834815 2.983050 4.293779 16 C 5.235003 1.353550 3.594936 3.737816 3.330745 17 C 6.233258 3.618394 3.615851 2.751128 3.589289 18 C 2.536736 6.255181 9.944587 4.298693 5.638605 19 C 6.554715 2.338541 2.347876 4.869174 4.354435 20 C 7.394376 4.115343 2.358425 4.140092 4.557675 21 C 5.884020 3.516157 5.730103 4.167400 1.340768 22 C 1.712529 6.013756 10.143939 5.040235 5.810427 23 C 7.505943 3.595314 1.342728 4.996779 4.854527 24 C 3.975736 7.623788 11.078839 5.079811 6.603785 25 C 7.016607 5.125609 6.190778 3.986441 2.087555 26 C 4.702764 8.726334 12.394302 6.453846 7.753061 27 C 4.966842 8.027518 10.984717 4.782813 6.664724 28 C 6.077138 9.994827 13.481764 7.370019 8.774248 29 C 6.285549 9.388447 12.191968 5.954126 7.825293 30 C 6.759509 10.294904 13.392417 7.157982 8.808775 31 C 8.184057 11.681263 14.638993 8.382206 10.048828 32 H 2.797428 2.360923 6.092895 3.311163 4.052532 33 H 3.241621 3.883417 7.410409 2.565927 2.075255 34 H 3.293343 2.292749 6.379810 3.357263 2.058590 35 H 4.400715 4.958622 6.931784 2.533446 5.181145 36 H 4.822395 3.917940 5.456460 3.125648 5.120328 37 H 3.893431 4.631731 7.088371 3.854999 5.911124 38 H 5.145189 4.566462 6.340629 0.976647 2.465610 39 H 6.426981 4.495221 4.501526 2.331777 3.832906 40 H 6.972894 2.577328 2.611570 5.841835 5.044319 41 H 8.347083 5.199731 2.601008 4.762143 5.369179 42 H 5.780798 3.093204 5.749197 4.832939 2.128633 43 H 2.449401 6.824880 11.106587 6.073542 6.613371 44 H 7.958297 6.126311 6.627505 4.578610 3.128740 45 H 4.435312 8.713655 12.651275 6.959335 8.009148 46 H 4.893345 7.393238 10.047544 3.846588 5.986631 47 H 6.780769 10.862209 14.484346 8.413376 9.692492 48 H 7.109451 9.856385 12.292751 6.110967 8.123398 6 7 8 9 10 6 N 0.000000 7 N 5.117027 0.000000 8 N 6.985158 2.255322 0.000000 9 N 7.602971 10.708911 12.824907 0.000000 10 C 3.191182 2.945108 4.383102 10.308037 0.000000 11 C 2.483681 4.438996 5.825811 10.025338 1.556551 12 C 3.571849 2.419616 3.596777 10.385093 1.549792 13 C 4.631418 3.311417 4.125854 11.733423 1.531781 14 C 3.005316 5.365016 6.865245 10.069513 2.546780 15 C 1.297569 4.891380 6.464186 8.861623 2.529189 16 C 5.501096 4.152253 4.297852 12.858895 2.570166 17 C 5.440792 3.592187 4.418256 12.085028 2.544930 18 C 1.375823 5.982546 7.793627 6.859204 4.382376 19 C 6.832214 5.042109 4.744807 14.146622 3.860735 20 C 6.783142 4.579428 4.853529 13.434332 3.840034 21 C 6.065399 2.199277 1.324118 12.360677 3.507288 22 C 2.314956 6.420929 7.943065 7.768018 4.753071 23 C 7.360812 5.196053 4.986844 14.384260 4.326841 24 C 2.448983 6.709268 8.678254 5.391740 5.484761 25 C 6.430896 1.323533 1.353614 11.832848 4.039377 26 C 3.734762 7.909819 9.799165 4.832231 6.781700 27 C 2.828008 6.495632 8.631779 4.832480 5.530408 28 C 4.870182 8.771779 10.742952 3.509819 7.876684 29 C 4.212116 7.515738 9.685580 3.509869 6.823987 30 C 5.063485 8.598147 10.693571 2.592090 7.897677 31 C 6.457881 9.732779 11.845568 1.163535 9.213906 32 H 3.327940 4.925408 5.933552 10.929999 2.141519 33 H 2.999257 2.717542 4.209051 9.418346 2.165571 34 H 4.022711 3.298841 3.917529 11.048276 2.202770 35 H 2.764380 5.292314 7.051425 9.268776 2.819082 36 H 4.039518 5.460184 6.747552 11.021588 2.763148 37 H 3.252175 6.374535 7.830165 10.137854 3.497059 38 H 3.752338 1.945279 4.033726 9.615180 1.929745 39 H 5.199041 3.496120 4.751804 11.357860 2.709178 40 H 7.576638 5.867178 5.274239 15.005294 4.724261 41 H 7.518822 5.168791 5.456946 13.820754 4.711589 42 H 6.403019 3.227062 2.154179 12.973038 3.908254 43 H 3.358837 7.255813 8.682537 7.738168 5.766172 44 H 7.142349 2.102566 2.149672 12.019965 4.873404 45 H 4.093854 8.330795 10.071747 5.636196 7.082063 46 H 2.452299 5.727929 7.917133 5.653431 4.738435 47 H 5.836961 9.733111 11.645929 3.491050 8.862074 48 H 4.845915 7.644379 9.863526 3.491082 7.148654 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520324 0.000000 14 C 1.529713 3.905659 3.060901 0.000000 15 C 1.502808 2.892022 3.854867 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827801 4.486790 17 C 3.560863 3.635363 1.395886 3.611269 4.890555 18 C 3.665173 4.403973 5.861178 4.277691 2.217225 19 C 4.445693 4.370795 2.449857 4.851642 5.829160 20 C 4.740688 4.792128 2.440265 4.674938 6.151902 21 C 4.803761 2.523867 3.402071 5.991573 5.401019 22 C 3.912916 4.503723 6.154439 4.781113 2.437232 23 C 5.074301 5.062672 2.795197 5.183413 6.522050 24 C 4.924530 5.527576 6.982567 5.318046 3.578027 25 C 5.570237 3.465695 4.006473 6.469739 6.135878 26 C 6.153958 6.680159 8.288252 6.583069 4.722113 27 C 5.200641 5.762967 6.971241 5.365803 4.115764 28 C 7.344212 7.806935 9.382595 7.655727 5.970262 29 C 6.562250 7.035113 8.236674 6.632503 5.501282 30 C 7.522311 7.964381 9.362807 7.679877 6.298498 31 C 8.895475 9.287096 10.656576 8.982958 7.708695 32 H 1.094783 2.806552 2.638636 2.154765 2.114111 33 H 2.845085 1.092472 3.455591 4.187973 2.617983 34 H 2.745412 1.088793 2.861039 4.219342 3.076889 35 H 2.163962 4.187652 3.522294 1.090995 2.739821 36 H 2.169374 4.235438 2.686746 1.093193 3.442199 37 H 2.165093 4.704680 4.007925 1.093087 2.733407 38 H 3.225331 2.418228 2.703101 3.786055 3.728880 39 H 3.745911 3.881396 2.131157 3.614597 4.907358 40 H 5.161785 5.049963 3.426966 5.636466 6.479491 41 H 5.623864 5.704643 3.426534 5.379743 7.006992 42 H 4.969418 2.862402 3.711534 6.238403 5.568255 43 H 4.949662 5.364079 7.153255 5.830690 3.498206 44 H 6.419490 4.448443 4.798529 7.183224 6.978369 45 H 6.339642 6.867051 8.569994 6.883362 4.849151 46 H 4.546930 5.148193 6.111329 4.616002 3.708983 47 H 8.285549 8.718856 10.374726 8.627694 6.868254 48 H 7.027542 7.462718 8.476335 6.967924 6.135385 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620433 6.751670 0.000000 19 C 1.385825 2.786133 7.983536 0.000000 20 C 2.762022 1.392007 8.096672 2.428512 0.000000 21 C 3.439808 4.090494 6.840281 4.147273 4.709997 22 C 6.648501 7.243162 1.373373 8.011339 8.523839 23 C 2.370384 2.387634 8.613826 1.388700 1.387839 24 C 7.880868 7.709710 1.467739 9.232341 9.085539 25 C 4.602859 4.080726 7.279509 5.198147 4.728740 26 C 9.106607 9.076541 2.508200 10.473377 10.449401 27 C 8.053406 7.460769 2.478558 9.350495 8.835490 28 C 10.292949 10.057101 3.777476 11.649476 11.440006 29 C 9.369694 8.619463 3.758539 10.646519 9.979851 30 C 10.414113 9.856155 4.267154 11.731497 11.230774 31 C 11.753699 11.064999 5.695683 13.054149 12.426689 32 H 2.755099 3.856959 4.315349 3.989148 4.830242 33 H 4.123337 4.468703 3.612717 5.446803 5.718628 34 H 2.909165 4.161240 4.713592 4.189127 5.156042 35 H 4.550931 3.809550 4.075188 5.572627 4.968523 36 H 3.362249 2.986497 5.339830 4.149060 3.837188 37 H 4.552832 4.616816 4.323559 5.521917 5.572786 38 H 3.982394 2.866211 4.858416 5.029623 4.178669 39 H 3.355141 1.084345 6.524331 3.870426 2.149190 40 H 2.154289 3.869942 8.651528 1.083857 3.414797 41 H 3.846536 2.167049 8.857368 3.404489 1.084607 42 H 3.347983 4.591147 7.109837 3.980650 5.090062 43 H 7.567304 8.279014 2.219687 8.921902 9.548432 44 H 5.483624 4.605693 7.994902 5.958345 5.140064 45 H 9.245781 9.484212 2.740925 10.618016 10.833713 46 H 7.274558 6.487991 2.666023 8.525448 7.850853 47 H 11.234315 11.094274 4.655301 12.600670 12.476554 48 H 9.696982 8.688881 4.628180 10.915232 10.011790 21 22 23 24 25 21 C 0.000000 22 C 6.853978 0.000000 23 C 4.711908 8.835075 0.000000 24 C 7.860140 2.536348 9.745353 0.000000 25 C 2.089819 7.649751 5.229723 8.000219 0.000000 26 C 8.956360 3.029934 11.059104 1.403614 9.169570 27 C 7.983047 3.768190 9.669882 1.403619 7.768425 28 C 10.003368 4.411562 12.148237 2.425141 10.004749 29 C 9.138892 4.951276 10.892410 2.426002 8.732880 30 C 10.088494 5.212547 12.075849 2.799650 9.808803 31 C 11.323824 6.617400 13.335194 4.228206 10.894646 32 H 4.797852 4.233771 4.857101 5.688929 5.924607 33 H 3.247292 3.775278 6.101368 4.631192 3.889945 34 H 2.645779 4.497505 5.139775 5.981650 4.132599 35 H 6.304811 4.871524 5.719385 4.864129 6.452130 36 H 5.961856 5.803182 4.322969 6.375284 6.415489 37 H 6.876190 4.697757 5.948915 5.370435 7.496882 38 H 3.671121 5.579715 5.075995 5.536506 3.129239 39 H 4.554474 7.206539 3.375028 7.309976 4.103398 40 H 4.637630 8.530726 2.164087 9.965421 5.932725 41 H 5.520036 9.390070 2.146721 9.746116 5.204151 42 H 1.080769 6.922500 4.803427 8.247700 3.149716 43 H 7.584387 1.081201 9.807964 2.945851 8.443426 44 H 3.135163 8.478652 5.778298 8.578821 1.081215 45 H 9.135392 2.738641 11.322594 2.164555 9.573094 46 H 7.324970 4.028992 8.748634 2.148145 7.001127 47 H 10.886257 5.076644 13.148503 3.409853 10.947102 48 H 9.441172 5.892836 11.027357 3.411068 8.806308 26 27 28 29 30 26 C 0.000000 27 C 2.417985 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430889 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428556 32 H 6.810329 6.134399 8.076452 7.512761 8.386291 33 H 5.731776 4.910978 6.825665 6.150224 7.008131 34 H 7.024714 6.427988 8.244519 7.740850 8.563052 35 H 6.187768 4.660845 7.125645 5.841481 6.979776 36 H 7.661127 6.340369 8.715505 7.574403 8.680365 37 H 6.510397 5.573867 7.606936 6.818135 7.743832 38 H 6.874861 5.163769 7.721984 6.239776 7.448416 39 H 8.704068 6.881568 9.575429 7.946316 9.241485 40 H 11.149960 10.190608 12.375457 11.514676 12.545617 41 H 11.133072 9.363938 12.047902 10.426393 11.729328 42 H 9.279261 8.530998 10.408202 9.744789 10.622404 43 H 2.927583 4.311137 4.259458 5.312231 5.292628 44 H 9.750847 8.196668 10.477738 9.042630 10.155823 45 H 1.085283 3.406921 2.133555 3.878254 3.390365 46 H 3.396477 1.084716 3.876818 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413148 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785040 0.000000 33 H 8.322993 3.301020 0.000000 34 H 9.925992 2.578047 1.778475 0.000000 35 H 8.219037 3.061664 4.289484 4.727675 0.000000 36 H 9.955278 2.501205 4.743089 4.520064 1.775665 37 H 9.049702 2.483877 4.905976 4.855762 1.774301 38 H 8.613595 4.033235 2.566675 3.473943 3.486924 39 H 10.381233 4.310295 4.507693 4.621306 3.490977 40 H 13.895262 4.521075 6.125992 4.662531 6.452697 41 H 12.859442 5.808493 6.569965 6.159496 5.525963 42 H 11.905557 4.726908 3.641058 2.544244 6.711940 43 H 6.626653 5.172334 4.590763 5.263000 5.934241 44 H 11.147340 6.857703 4.779904 5.184215 7.047460 45 H 4.583087 6.842655 5.943489 7.047655 6.647584 46 H 4.597651 5.563027 4.412758 5.915714 3.817546 47 H 2.673696 8.957244 7.720599 9.090473 8.141753 48 H 2.673387 8.041589 6.636855 8.266992 6.066448 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983395 4.821881 0.000000 39 H 3.133823 4.672216 2.394668 0.000000 40 H 4.961224 6.180792 6.006824 4.954205 0.000000 41 H 4.505166 6.274356 4.731615 2.501102 4.303187 42 H 6.195823 7.016098 4.496717 5.224908 4.234267 43 H 6.849194 5.674899 6.556695 8.261243 9.376023 44 H 7.091668 8.242648 3.647985 4.460066 6.724190 45 H 7.970119 6.712327 7.409596 9.223238 11.207128 46 H 5.513714 4.974510 4.242788 5.854024 9.416237 47 H 9.700406 8.515550 8.757532 10.637827 13.290347 48 H 7.821915 7.237729 6.324667 7.910411 11.839921 41 42 43 44 45 41 H 0.000000 42 H 5.989820 0.000000 43 H 10.432963 7.587119 0.000000 44 H 5.409303 4.166864 9.274849 0.000000 45 H 11.589701 9.337797 2.281271 10.236736 0.000000 46 H 8.334649 7.935553 4.777565 7.400852 4.298872 47 H 13.105062 11.246503 4.716193 11.429253 2.459458 48 H 10.351878 10.136162 6.332070 8.995730 4.963541 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484801 4.307664 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865688 0.0628047 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1775888895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1233300521 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 3.94D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2812 2471. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 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 0.000001369 -0.000001627 -0.000001089 2 9 0.000000897 -0.000001221 0.000001099 3 9 -0.000000681 0.000000898 0.000002651 4 8 -0.000000409 0.000000788 0.000000791 5 7 0.000000153 -0.000000321 0.000002666 6 7 0.000000054 -0.000000172 -0.000001457 7 7 -0.000000182 0.000000241 0.000002737 8 7 0.000000309 -0.000000771 0.000004394 9 7 -0.000000814 0.000001217 -0.000003378 10 6 -0.000000297 0.000000190 0.000000323 11 6 0.000000140 -0.000000495 -0.000000715 12 6 0.000000469 -0.000000848 0.000001249 13 6 -0.000000374 0.000000116 0.000001405 14 6 -0.000000424 0.000000751 -0.000001186 15 6 0.000000513 -0.000000640 -0.000001425 16 6 0.000000352 -0.000000227 0.000000836 17 6 -0.000000635 0.000001105 0.000001680 18 6 0.000000728 -0.000000605 -0.000001771 19 6 0.000000123 -0.000000184 0.000001864 20 6 -0.000000876 0.000001404 0.000001905 21 6 0.000000450 -0.000000987 0.000003076 22 6 0.000001002 -0.000001625 -0.000002006 23 6 -0.000000663 0.000000545 0.000002455 24 6 0.000000156 -0.000000269 -0.000002218 25 6 -0.000000030 0.000000385 0.000003237 26 6 0.000000446 -0.000000761 -0.000002781 27 6 -0.000000343 0.000000465 -0.000001744 28 6 0.000000412 -0.000000279 -0.000003263 29 6 -0.000000635 0.000000993 -0.000002290 30 6 -0.000000325 0.000000453 -0.000002700 31 6 -0.000000557 0.000000879 -0.000003165 32 1 0.000000526 -0.000000727 -0.000000575 33 1 0.000000616 -0.000000851 0.000000861 34 1 0.000001026 -0.000001272 0.000001131 35 1 -0.000000749 0.000001049 -0.000001323 36 1 -0.000000561 0.000000843 -0.000000873 37 1 -0.000000200 0.000000338 -0.000002086 38 1 -0.000000610 0.000000763 0.000001257 39 1 -0.000001256 0.000001613 0.000001291 40 1 0.000000452 -0.000000681 0.000001968 41 1 -0.000001474 0.000002014 0.000002246 42 1 0.000001147 -0.000001532 0.000002974 43 1 0.000001464 -0.000002149 -0.000002207 44 1 -0.000000614 0.000000787 0.000004222 45 1 0.000001112 -0.000001389 -0.000003079 46 1 -0.000000669 0.000000916 -0.000001457 47 1 0.000000582 -0.000000725 -0.000003577 48 1 -0.000001119 0.000001604 -0.000001955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004394 RMS 0.000001465 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 0.000000079 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= 1.18D-11 DEPred=-3.56D-11 R=-3.32D-01 Trust test=-3.32D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.12949568D-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: 0.41887 0.58113 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 -0.00000 0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 -0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 -0.00000 0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 -0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 -0.00000 0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 -0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 -0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 -0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 -0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 -0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94106 0.00000 -0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 -0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 -0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 -0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 0.00000 -0.00000 0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 -0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 -0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 -0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 -0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 -0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 0.00000 -0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 -0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 -0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 -0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 -0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 -0.00000 0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 0.00000 -0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 0.00000 -0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 -0.00000 0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 -0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 -0.00000 -0.00000 -0.00000 -0.00000 2.10887 A59 2.25274 0.00000 0.00000 -0.00000 0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 0.00000 -0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 -0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08286 -0.00000 -0.00000 -0.00000 -0.00000 2.08286 A65 2.07581 -0.00000 -0.00000 0.00000 -0.00000 2.07581 A66 2.00349 -0.00000 -0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 -0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07533 -0.00000 -0.00000 -0.00000 -0.00000 2.07533 A72 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A73 2.07375 -0.00000 -0.00000 0.00000 -0.00000 2.07375 A74 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A75 2.08933 0.00000 0.00000 -0.00000 0.00000 2.08933 A76 2.10125 -0.00000 -0.00000 0.00000 -0.00000 2.10125 A77 2.09259 -0.00000 0.00000 -0.00000 0.00000 2.09259 A78 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 0.00000 -0.00000 0.00000 0.00000 2.10232 A80 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 -0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 -0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 -0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 0.00000 0.00000 -0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12621 0.00000 0.00000 -0.00000 0.00000 3.12622 D5 -2.85312 -0.00000 -0.00000 -0.00000 -0.00000 -2.85312 D6 -0.76855 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3.13663 D78 -0.00259 0.00000 -0.00000 -0.00000 -0.00000 -0.00260 D79 0.00293 -0.00000 -0.00000 0.00000 -0.00000 0.00293 D80 -3.13630 -0.00000 -0.00000 0.00000 -0.00000 -3.13630 D81 0.00083 -0.00000 -0.00000 -0.00000 -0.00000 0.00083 D82 -3.14085 -0.00000 -0.00000 0.00000 -0.00000 -3.14085 D83 3.13572 -0.00000 -0.00000 -0.00000 -0.00000 3.13572 D84 -0.00595 -0.00000 -0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 -0.00000 0.00000 0.00295 D86 -3.12642 -0.00000 -0.00000 0.00000 -0.00000 -3.12643 D87 3.13051 0.00000 0.00000 0.00000 0.00000 3.13051 D88 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D89 -2.96775 -0.00000 -0.00003 0.00000 -0.00003 -2.96778 D90 0.17588 -0.00000 -0.00003 0.00000 -0.00003 0.17585 D91 0.18841 -0.00000 -0.00003 0.00000 -0.00003 0.18837 D92 -2.95115 -0.00000 -0.00003 0.00000 -0.00003 -2.95118 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 -0.00000 0.00000 -0.00000 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-0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 -0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.581063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632915 2.627160 2 9 0 -3.562643 -1.018306 1.751370 3 9 0 -6.953615 -0.906257 -1.480891 4 8 0 -0.769909 0.275714 -1.203488 5 7 0 -2.138942 1.986192 0.764081 6 7 0 1.556365 -1.068367 0.257616 7 7 0 -1.855384 2.696719 -0.349250 8 7 0 -3.726558 3.486153 0.631554 9 7 0 8.613725 0.927756 -1.745962 10 6 0 -1.497854 -0.216108 -0.101700 11 6 0 -0.873059 -1.582476 0.305144 12 6 0 -1.381969 0.793746 1.068181 13 6 0 -2.971752 -0.418648 -0.466330 14 6 0 -0.802270 -2.536185 -0.888777 15 6 0 0.489349 -1.405872 0.914313 16 6 0 -3.934341 -0.803531 0.467699 17 6 0 -3.417780 -0.208110 -1.772175 18 6 0 2.655958 -0.964149 1.077936 19 6 0 -5.274487 -0.974051 0.158760 20 6 0 -4.752331 -0.368040 -2.134224 21 6 0 -3.261086 2.458885 1.325342 22 6 0 2.411910 -1.233580 2.402323 23 6 0 -5.660339 -0.748620 -1.156074 24 6 0 3.943102 -0.572114 0.491570 25 6 0 -2.836266 3.584667 -0.383309 26 6 0 5.139614 -0.645032 1.221758 27 6 0 3.982980 -0.109298 -0.832952 28 6 0 6.342532 -0.258820 0.652485 29 6 0 5.180512 0.278072 -1.414076 30 6 0 6.367938 0.206269 -0.671331 31 6 0 7.605674 0.603738 -1.263614 32 1 0 -1.531020 -2.008843 1.069243 33 1 0 -0.331478 1.063786 1.198737 34 1 0 -1.765592 0.383494 2.000917 35 1 0 -0.133808 -2.135196 -1.652083 36 1 0 -1.794020 -2.674813 -1.327282 37 1 0 -0.424453 -3.511204 -0.570292 38 1 0 -0.985480 1.225357 -1.277951 39 1 0 -2.686374 0.083324 -2.517773 40 1 0 -5.988713 -1.269659 0.918526 41 1 0 -5.088771 -0.202651 -3.151980 42 1 0 -3.687197 2.036014 2.224047 43 1 0 3.095208 -1.209221 3.239882 44 1 0 -2.900727 4.328102 -1.165725 45 1 0 5.137243 -1.017423 2.241149 46 1 0 3.057534 -0.055980 -1.396259 47 1 0 7.264158 -0.319562 1.222253 48 1 0 5.204176 0.637863 -2.437770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545655 4.266736 6.301764 0.000000 5 N 4.998352 3.468237 6.048739 2.944710 0.000000 6 N 2.562172 5.332734 8.687257 3.058256 4.821009 7 N 5.869804 4.596601 6.344604 2.787337 1.350837 8 N 7.094576 4.644460 5.845476 4.734563 2.188144 9 N 9.345231 12.817270 15.677242 9.421890 11.092359 10 C 3.815786 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395721 3.814246 12 C 3.593745 2.916440 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952739 4.110231 6.391111 2.829641 4.997052 15 C 1.749184 4.155660 7.834815 2.983042 4.293784 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233252 3.618393 3.615851 2.751130 3.589287 18 C 2.536736 6.255193 9.944588 4.298688 5.638624 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394373 4.115342 2.358425 4.140094 4.557674 21 C 5.884001 3.516147 5.730087 4.167395 1.340768 22 C 1.712529 6.013765 10.143941 5.040219 5.810423 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623805 11.078840 5.079813 6.603821 25 C 7.016583 5.125605 6.190771 3.986439 2.087555 26 C 4.702765 8.726346 12.394303 6.453840 7.753076 27 C 4.966844 8.027543 10.984720 4.782832 6.664797 28 C 6.077139 9.994842 13.481765 7.370019 8.774277 29 C 6.285550 9.388472 12.191970 5.954147 7.825372 30 C 6.759511 10.294926 13.392418 7.157993 8.808833 31 C 8.184059 11.681287 14.638995 8.382219 10.048893 32 H 2.797432 2.360923 6.092899 3.311163 4.052530 33 H 3.241593 3.883418 7.410409 2.565924 2.075255 34 H 3.293325 2.292751 6.379813 3.357263 2.058590 35 H 4.400726 4.958614 6.931765 2.533446 5.181144 36 H 4.822403 3.917926 5.456446 3.125658 5.120326 37 H 3.893450 4.631727 7.088363 3.854999 5.911124 38 H 5.145166 4.566462 6.340630 0.976646 2.465612 39 H 6.426973 4.495221 4.501525 2.331780 3.832904 40 H 6.972899 2.577328 2.611570 5.841835 5.044319 41 H 8.347079 5.199730 2.601008 4.762145 5.369177 42 H 5.780783 3.093187 5.749175 4.832932 2.128633 43 H 2.449400 6.824888 11.106589 6.073525 6.613364 44 H 7.958272 6.126308 6.627499 4.578610 3.128740 45 H 4.435313 8.713662 12.651276 6.959322 8.009138 46 H 4.893347 7.393266 10.047548 3.846621 5.986726 47 H 6.780769 10.862221 14.484346 8.413371 9.692508 48 H 7.109453 9.856414 12.292754 6.110997 8.123498 6 7 8 9 10 6 N 0.000000 7 N 5.117049 0.000000 8 N 6.985182 2.255322 0.000000 9 N 7.602970 10.708981 12.824998 0.000000 10 C 3.191192 2.945110 4.383095 10.308058 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556551 12 C 3.571874 2.419616 3.596777 10.385145 1.549792 13 C 4.631423 3.311419 4.125840 11.733436 1.531781 14 C 3.005307 5.365019 6.865234 10.069489 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501103 4.152255 4.297839 12.858912 2.570165 17 C 5.440792 3.592189 4.418239 12.085032 2.544930 18 C 1.375824 5.982560 7.793648 6.859205 4.382381 19 C 6.832218 5.042112 4.744791 14.146634 3.860735 20 C 6.783141 4.579430 4.853509 13.434332 3.840033 21 C 6.065424 2.199277 1.324117 12.360760 3.507281 22 C 2.314956 6.420919 7.943066 7.768021 4.753066 23 C 7.360813 5.196056 4.986825 14.384265 4.326840 24 C 2.448983 6.709299 8.678296 5.391741 5.484771 25 C 6.430919 1.323533 1.353615 11.832932 4.039374 26 C 3.734764 7.909827 9.799186 4.832231 6.781704 27 C 2.828005 6.495706 8.631861 4.832480 5.530432 28 C 4.870183 8.771802 10.742991 3.509818 7.876692 29 C 4.212114 7.515820 9.685675 3.509869 6.824011 30 C 5.063484 8.598203 10.693643 2.592091 7.897694 31 C 6.457880 9.732844 11.845652 1.163535 9.213925 32 H 3.327939 4.925409 5.933545 10.929997 2.141520 33 H 2.999289 2.717540 4.209053 9.418408 2.165571 34 H 4.022735 3.298841 3.917529 11.048327 2.202771 35 H 2.764374 5.292316 7.051413 9.268755 2.819080 36 H 4.039511 5.460190 6.747537 11.021567 2.763150 37 H 3.252156 6.374538 7.830156 10.137811 3.497059 38 H 3.752348 1.945283 4.033723 9.615214 1.929745 39 H 5.199040 3.496122 4.751789 11.357861 2.709179 40 H 7.576643 5.867181 5.274225 15.005309 4.724261 41 H 7.518819 5.168794 5.456925 13.820748 4.711589 42 H 6.403044 3.227062 2.154179 12.973121 3.908245 43 H 3.358837 7.255798 8.682535 7.738174 5.766166 44 H 7.142370 2.102567 2.149672 12.020051 4.873403 45 H 4.093859 8.330778 10.071741 5.636195 7.082059 46 H 2.452293 5.728031 7.917237 5.653431 4.738469 47 H 5.836963 9.733120 11.645954 3.491050 8.862078 48 H 4.845911 7.644488 9.863647 3.491083 7.148685 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163009 3.070257 1.395394 3.827792 4.486793 17 C 3.560863 3.635363 1.395886 3.611263 4.890553 18 C 3.665174 4.403991 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851631 5.829162 20 C 4.740688 4.792128 2.440265 4.674930 6.151900 21 C 4.803756 2.523866 3.402058 5.991563 5.401023 22 C 3.912916 4.503720 6.154437 4.781117 2.437232 23 C 5.074300 5.062672 2.795197 5.183403 6.522050 24 C 4.924530 5.527606 6.982573 5.318035 3.578027 25 C 5.570235 3.465695 4.006467 6.469735 6.135879 26 C 6.153960 6.680173 8.288254 6.583070 4.722115 27 C 5.200637 5.763026 6.971255 5.365772 4.115762 28 C 7.344213 7.806959 9.382600 7.655722 5.970263 29 C 6.562247 7.035174 8.236690 6.632471 5.501280 30 C 7.522310 7.964426 9.362817 7.679858 6.298498 31 C 8.895473 9.287146 10.656588 8.982936 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617988 34 H 2.745414 1.088793 2.861042 4.219342 3.076897 35 H 2.163962 4.187654 3.522283 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728875 39 H 3.745912 3.881397 2.131157 3.614596 4.907355 40 H 5.161783 5.049963 3.426966 5.636455 6.479495 41 H 5.623864 5.704643 3.426534 5.379736 7.006989 42 H 4.969410 2.862400 3.711517 6.238388 5.568260 43 H 4.949662 5.364072 7.153253 5.830695 3.498206 44 H 6.419489 4.448443 4.798525 7.183222 6.978369 45 H 6.339648 6.867045 8.569993 6.883378 4.849155 46 H 4.546924 5.148270 6.111348 4.615955 3.708979 47 H 8.285551 8.718871 10.374729 8.627696 6.868256 48 H 7.027537 7.462794 8.476355 6.967880 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620440 6.751668 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090480 6.840305 4.147258 4.709981 22 C 6.648505 7.243156 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880878 7.709710 1.467739 9.232349 9.085538 25 C 4.602854 4.080718 7.279525 5.198141 4.728731 26 C 9.106613 9.076538 2.508201 10.473382 10.449398 27 C 8.053423 7.460774 2.478558 9.350507 8.835491 28 C 10.292958 10.057099 3.777476 11.649483 11.440003 29 C 9.369712 8.619469 3.758539 10.646532 9.979852 30 C 10.414127 9.856158 4.267155 11.731507 11.230773 31 C 11.753714 11.065002 5.695684 13.054161 12.426689 32 H 2.755102 3.856963 4.315350 3.989151 4.830247 33 H 4.123337 4.468701 3.612739 5.446804 5.718627 34 H 2.909168 4.161243 4.713612 4.189131 5.156045 35 H 4.550919 3.809536 4.075187 5.572611 4.968506 36 H 3.362236 2.986495 5.339827 4.149044 3.837181 37 H 4.552827 4.616813 4.323549 5.521911 5.572781 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651536 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347964 4.591129 7.109863 3.980628 5.090041 43 H 7.567308 8.279007 2.219687 8.921907 9.548428 44 H 5.483621 4.605686 7.994916 5.958341 5.140057 45 H 9.245784 9.484207 2.740926 10.618020 10.833709 46 H 7.274578 6.488000 2.666022 8.525462 7.850857 47 H 11.234322 11.094271 4.655302 12.600675 12.476550 48 H 9.697003 8.688890 4.628180 10.915247 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711892 8.835076 0.000000 24 C 7.860181 2.536349 9.745356 0.000000 25 C 2.089819 7.649745 5.229716 8.000254 0.000000 26 C 8.956383 3.029934 11.059105 1.403614 9.169583 27 C 7.983125 3.768193 9.669888 1.403619 7.768505 28 C 10.003406 4.411562 12.148238 2.425141 10.004779 29 C 9.138979 4.951279 10.892415 2.426003 8.732971 30 C 10.088561 5.212550 12.075853 2.799651 9.808868 31 C 11.323900 6.617403 13.335199 4.228206 10.894723 32 H 4.797844 4.233772 4.857105 5.688929 5.924604 33 H 3.247296 3.775273 6.101368 4.631230 3.889945 34 H 2.645779 4.497508 5.139778 5.981681 4.132600 35 H 6.304801 4.871530 5.719367 4.864121 6.452124 36 H 5.961841 5.803185 4.322956 6.375276 6.415485 37 H 6.876182 4.697762 5.948908 5.370413 7.496878 38 H 3.671118 5.579700 5.075997 5.536518 3.129239 39 H 4.554461 7.206530 3.375028 7.309973 4.103390 40 H 4.637617 8.530734 2.164087 9.965431 5.932720 41 H 5.520020 9.390064 2.146722 9.746111 5.204142 42 H 1.080769 6.922509 4.803405 8.247743 3.149717 43 H 7.584388 1.081201 9.807965 2.945853 8.443415 44 H 3.135163 8.478643 5.778292 8.578855 1.081215 45 H 9.135390 2.738639 11.322594 2.164555 9.573080 46 H 7.325067 4.028995 8.748642 2.148144 7.001232 47 H 10.886283 5.076644 13.148504 3.409853 10.947119 48 H 9.441281 5.892839 11.027364 3.411068 8.806428 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430889 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428556 32 H 6.810331 6.134396 8.076453 7.512757 8.386289 33 H 5.731792 4.911052 6.825693 6.150299 7.008185 34 H 7.024730 6.428043 8.244544 7.740908 8.563097 35 H 6.187773 4.660813 7.125644 5.841448 6.979759 36 H 7.661129 6.340343 8.715502 7.574376 8.680349 37 H 6.510394 5.573815 7.606922 6.818080 7.743796 38 H 6.874859 5.163809 7.721990 6.239819 7.448442 39 H 8.704062 6.881570 9.575424 7.946319 9.241484 40 H 11.149968 10.190621 12.375467 11.514691 12.545630 41 H 11.133065 9.363934 12.047896 10.426389 11.729322 42 H 9.279288 8.531074 10.408244 9.744874 10.622472 43 H 2.927581 4.311142 4.259460 5.312237 5.292633 44 H 9.750858 8.196749 10.477767 9.042724 10.155889 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323052 3.301018 0.000000 34 H 9.926041 2.578045 1.778475 0.000000 35 H 8.219017 3.061664 4.289491 4.727677 0.000000 36 H 9.955260 2.501203 4.743092 4.520062 1.775665 37 H 9.049661 2.483879 4.905980 4.855764 1.774301 38 H 8.613625 4.033235 2.566672 3.473943 3.486924 39 H 10.381233 4.310301 4.507692 4.621309 3.490966 40 H 13.895276 4.521077 6.125992 4.662535 6.452682 41 H 12.859437 5.808498 6.569964 6.159499 5.525946 42 H 11.905634 4.726896 3.641063 2.544244 6.711927 43 H 6.626658 5.172335 4.590753 5.262999 5.934248 44 H 11.147419 6.857701 4.779904 5.184215 7.047455 45 H 4.583086 6.842661 5.943481 7.047653 6.647605 46 H 4.597652 5.563021 4.412854 5.915783 3.817492 47 H 2.673696 8.957245 7.720615 9.090490 8.141759 48 H 2.673387 8.041583 6.636947 8.267062 6.066402 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983403 4.821881 0.000000 39 H 3.133829 4.672215 2.394669 0.000000 40 H 4.961206 6.180785 6.006826 4.954205 0.000000 41 H 4.505163 6.274352 4.731615 2.501101 4.303187 42 H 6.195801 7.016086 4.496714 5.224893 4.234246 43 H 6.849197 5.674906 6.556676 8.261232 9.376032 44 H 7.091666 8.242645 3.647985 4.460059 6.724187 45 H 7.970135 6.712347 7.409579 9.223230 11.207134 46 H 5.513675 4.974436 4.242851 5.854031 9.416253 47 H 9.700409 8.515547 8.757530 10.637820 13.290355 48 H 7.821877 7.237658 6.324727 7.910417 11.839938 41 42 43 44 45 41 H 0.000000 42 H 5.989800 0.000000 43 H 10.432957 7.587127 0.000000 44 H 5.409295 4.166864 9.274835 0.000000 45 H 11.589696 9.337800 2.281263 10.236718 0.000000 46 H 8.334647 7.935644 4.777572 7.400960 4.298872 47 H 13.105054 11.246533 4.716192 11.429266 2.459457 48 H 10.351875 10.136266 6.332077 8.995856 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628043 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1771486731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1228897865 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 462. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 462. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001250 -0.000001734 -0.000001398 2 9 0.000000842 -0.000001200 0.000000996 3 9 -0.000000660 0.000000887 0.000002692 4 8 -0.000000550 0.000000781 0.000000594 5 7 0.000000494 -0.000000550 0.000002217 6 7 0.000000130 -0.000000162 -0.000001365 7 7 -0.000000267 0.000000194 0.000002709 8 7 0.000000279 -0.000000387 0.000003973 9 7 -0.000000786 0.000001247 -0.000003403 10 6 -0.000000020 0.000000058 0.000000562 11 6 0.000000192 -0.000000225 -0.000000567 12 6 0.000000480 -0.000000726 0.000001192 13 6 -0.000000176 0.000000260 0.000001162 14 6 -0.000000381 0.000000558 -0.000001255 15 6 0.000000443 -0.000000619 -0.000001165 16 6 0.000000249 -0.000000382 0.000001427 17 6 -0.000000854 0.000001115 0.000001435 18 6 0.000000550 -0.000000692 -0.000001824 19 6 0.000000074 -0.000000173 0.000001847 20 6 -0.000000991 0.000001334 0.000002020 21 6 0.000000557 -0.000000915 0.000003204 22 6 0.000001167 -0.000001562 -0.000001970 23 6 -0.000000524 0.000000691 0.000002141 24 6 0.000000205 -0.000000302 -0.000002201 25 6 -0.000000190 0.000000162 0.000003751 26 6 0.000000592 -0.000000764 -0.000002820 27 6 -0.000000358 0.000000578 -0.000001890 28 6 0.000000341 -0.000000368 -0.000003145 29 6 -0.000000649 0.000000980 -0.000002207 30 6 -0.000000288 0.000000492 -0.000002803 31 6 -0.000000673 0.000000864 -0.000003099 32 1 0.000000522 -0.000000732 -0.000000581 33 1 0.000000557 -0.000000813 0.000000880 34 1 0.000000936 -0.000001356 0.000001129 35 1 -0.000000733 0.000001074 -0.000001325 36 1 -0.000000592 0.000000838 -0.000000895 37 1 -0.000000219 0.000000357 -0.000002082 38 1 -0.000000608 0.000000805 0.000001291 39 1 -0.000001167 0.000001610 0.000001340 40 1 0.000000450 -0.000000681 0.000002001 41 1 -0.000001454 0.000001999 0.000002292 42 1 0.000001010 -0.000001545 0.000003147 43 1 0.000001533 -0.000002113 -0.000002208 44 1 -0.000000584 0.000000708 0.000004248 45 1 0.000001074 -0.000001437 -0.000003041 46 1 -0.000000640 0.000000941 -0.000001439 47 1 0.000000573 -0.000000743 -0.000003590 48 1 -0.000001135 0.000001648 -0.000001977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004248 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000018 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= -2.59D-11 DEPred=-4.58D-11 R= 5.66D-01 Trust test= 5.66D-01 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-4.27956858D-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= 1.87190243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.107783D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632931 2.627158 2 9 0 -3.562641 -1.018297 1.751375 3 9 0 -6.953620 -0.906251 -1.480878 4 8 0 -0.769909 0.275701 -1.203497 5 7 0 -2.138931 1.986192 0.764069 6 7 0 1.556362 -1.068370 0.257617 7 7 0 -1.855375 2.696712 -0.349266 8 7 0 -3.726539 3.486163 0.631544 9 7 0 8.613715 0.927787 -1.745950 10 6 0 -1.497854 -0.216114 -0.101704 11 6 0 -0.873062 -1.582482 0.305144 12 6 0 -1.381962 0.793744 1.068172 13 6 0 -2.971753 -0.418651 -0.466330 14 6 0 -0.802275 -2.536196 -0.888774 15 6 0 0.489347 -1.405879 0.914313 16 6 0 -3.934341 -0.803527 0.467704 17 6 0 -3.417784 -0.208117 -1.772174 18 6 0 2.655955 -0.964155 1.077936 19 6 0 -5.274488 -0.974044 0.158769 20 6 0 -4.752336 -0.368045 -2.134219 21 6 0 -3.261069 2.458895 1.325334 22 6 0 2.411909 -1.233593 2.402322 23 6 0 -5.660342 -0.748617 -1.156065 24 6 0 3.943099 -0.572114 0.491572 25 6 0 -2.836251 3.584666 -0.383325 26 6 0 5.139614 -0.645049 1.221753 27 6 0 3.982972 -0.109275 -0.832942 28 6 0 6.342530 -0.258830 0.652483 29 6 0 5.180503 0.278103 -1.414064 30 6 0 6.367931 0.206284 -0.671324 31 6 0 7.605666 0.603761 -1.263604 32 1 0 -1.531023 -2.008845 1.069245 33 1 0 -0.331470 1.063781 1.198725 34 1 0 -1.765585 0.383497 2.000910 35 1 0 -0.133810 -2.135212 -1.652080 36 1 0 -1.794025 -2.674822 -1.327279 37 1 0 -0.424461 -3.511214 -0.570285 38 1 0 -0.985478 1.225344 -1.277963 39 1 0 -2.686379 0.083310 -2.517775 40 1 0 -5.988713 -1.269645 0.918538 41 1 0 -5.088778 -0.202660 -3.151975 42 1 0 -3.687178 2.036031 2.224043 43 1 0 3.095208 -1.209237 3.239881 44 1 0 -2.900712 4.328098 -1.165744 45 1 0 5.137245 -1.017461 2.241137 46 1 0 3.057524 -0.055944 -1.396245 47 1 0 7.264158 -0.319585 1.222246 48 1 0 5.204164 0.637913 -2.437751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545662 4.266737 6.301763 0.000000 5 N 4.998360 3.468238 6.048739 2.944710 0.000000 6 N 2.562172 5.332730 8.687257 3.058254 4.820999 7 N 5.869814 4.596601 6.344603 2.787336 1.350837 8 N 7.094584 4.644463 5.845483 4.734564 2.188144 9 N 9.345230 12.817260 15.677241 9.421883 11.092332 10 C 3.815791 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395722 3.814246 12 C 3.593753 2.916439 6.358539 2.409037 1.444788 13 C 4.998384 2.372116 4.137913 2.423562 2.826791 14 C 3.952735 4.110233 6.391115 2.829640 4.997052 15 C 1.749183 4.155658 7.834814 2.983045 4.293782 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233254 3.618393 3.615851 2.751129 3.589288 18 C 2.536736 6.255189 9.944587 4.298689 5.638616 19 C 6.554717 2.338541 2.347876 4.869174 4.354435 20 C 7.394374 4.115342 2.358425 4.140093 4.557675 21 C 5.884009 3.516151 5.730093 4.167397 1.340768 22 C 1.712529 6.013761 10.143940 5.040225 5.810424 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623798 11.078839 5.079812 6.603807 25 C 7.016592 5.125607 6.190774 3.986440 2.087555 26 C 4.702764 8.726342 12.394303 6.453842 7.753071 27 C 4.966843 8.027533 10.984718 4.782823 6.664767 28 C 6.077139 9.994836 13.481765 7.370019 8.774266 29 C 6.285550 9.388462 12.191969 5.954138 7.825340 30 C 6.759510 10.294917 13.392417 7.157988 8.808810 31 C 8.184058 11.681277 14.638994 8.382213 10.048868 32 H 2.797430 2.360923 6.092897 3.311163 4.052531 33 H 3.241604 3.883417 7.410409 2.565925 2.075255 34 H 3.293332 2.292750 6.379812 3.357263 2.058590 35 H 4.400722 4.958617 6.931771 2.533446 5.181144 36 H 4.822400 3.917931 5.456451 3.125654 5.120327 37 H 3.893443 4.631729 7.088366 3.854999 5.911124 38 H 5.145175 4.566462 6.340630 0.976647 2.465611 39 H 6.426976 4.495221 4.501526 2.331779 3.832905 40 H 6.972897 2.577328 2.611570 5.841835 5.044320 41 H 8.347081 5.199730 2.601008 4.762144 5.369178 42 H 5.780789 3.093193 5.749183 4.832934 2.128633 43 H 2.449400 6.824885 11.106588 6.073531 6.613367 44 H 7.958281 6.126310 6.627502 4.578610 3.128740 45 H 4.435313 8.713660 12.651275 6.959328 8.009144 46 H 4.893346 7.393254 10.047546 3.846607 5.986687 47 H 6.780769 10.862217 14.484346 8.413373 9.692503 48 H 7.109452 9.856402 12.292752 6.110985 8.123457 6 7 8 9 10 6 N 0.000000 7 N 5.117040 0.000000 8 N 6.985172 2.255322 0.000000 9 N 7.602971 10.708953 12.824962 0.000000 10 C 3.191189 2.945109 4.383098 10.308049 0.000000 11 C 2.483680 4.438998 5.825807 10.025337 1.556551 12 C 3.571865 2.419616 3.596777 10.385124 1.549792 13 C 4.631421 3.311419 4.125845 11.733431 1.531781 14 C 3.005310 5.365018 6.865238 10.069499 2.546780 15 C 1.297568 4.891381 6.464188 8.861623 2.529189 16 C 5.501100 4.152254 4.297844 12.858905 2.570165 17 C 5.440792 3.592189 4.418245 12.085030 2.544930 18 C 1.375824 5.982554 7.793640 6.859204 4.382379 19 C 6.832217 5.042111 4.744798 14.146629 3.860735 20 C 6.783141 4.579430 4.853517 13.434331 3.840033 21 C 6.065415 2.199277 1.324118 12.360727 3.507283 22 C 2.314956 6.420923 7.943066 7.768020 4.753068 23 C 7.360812 5.196056 4.986833 14.384263 4.326840 24 C 2.448983 6.709287 8.678280 5.391741 5.484767 25 C 6.430910 1.323533 1.353615 11.832899 4.039375 26 C 3.734763 7.909825 9.799180 4.832231 6.781703 27 C 2.828006 6.495675 8.631828 4.832480 5.530423 28 C 4.870183 8.771794 10.742977 3.509818 7.876689 29 C 4.212115 7.515786 9.685637 3.509869 6.824001 30 C 5.063484 8.598181 10.693615 2.592090 7.897687 31 C 6.457880 9.732818 11.845619 1.163535 9.213917 32 H 3.327939 4.925409 5.933547 10.929998 2.141520 33 H 2.999277 2.717541 4.209052 9.418383 2.165571 34 H 4.022726 3.298841 3.917529 11.048307 2.202771 35 H 2.764376 5.292315 7.051417 9.268763 2.819081 36 H 4.039514 5.460188 6.747542 11.021575 2.763149 37 H 3.252164 6.374537 7.830159 10.137828 3.497059 38 H 3.752344 1.945281 4.033724 9.615200 1.929745 39 H 5.199040 3.496122 4.751794 11.357860 2.709178 40 H 7.576641 5.867180 5.274230 15.005303 4.724261 41 H 7.518820 5.168794 5.456933 13.820750 4.711589 42 H 6.403035 3.227062 2.154179 12.973089 3.908248 43 H 3.358837 7.255804 8.682536 7.738171 5.766168 44 H 7.142362 2.102566 2.149672 12.020016 4.873403 45 H 4.093857 8.330786 10.071747 5.636195 7.082061 46 H 2.452295 5.727988 7.917194 5.653431 4.738455 47 H 5.836962 9.733118 11.645947 3.491050 8.862077 48 H 4.845913 7.644443 9.863597 3.491083 7.148672 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060897 0.000000 15 C 1.502808 2.892026 3.854867 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827795 4.486792 17 C 3.560863 3.635363 1.395886 3.611265 4.890554 18 C 3.665174 4.403984 5.861180 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851635 5.829161 20 C 4.740688 4.792128 2.440265 4.674932 6.151901 21 C 4.803758 2.523866 3.402063 5.991567 5.401021 22 C 3.912916 4.503721 6.154438 4.781115 2.437232 23 C 5.074300 5.062672 2.795197 5.183406 6.522049 24 C 4.924530 5.527595 6.982571 5.318039 3.578027 25 C 5.570235 3.465695 4.006469 6.469736 6.135878 26 C 6.153959 6.680169 8.288253 6.583069 4.722114 27 C 5.200639 5.763002 6.971249 5.365785 4.115763 28 C 7.344213 7.806951 9.382598 7.655723 5.970262 29 C 6.562249 7.035150 8.236683 6.632484 5.501281 30 C 7.522310 7.964408 9.362813 7.679866 6.298498 31 C 8.895474 9.287127 10.656583 8.982945 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187975 2.617986 34 H 2.745414 1.088793 2.861041 4.219342 3.076895 35 H 2.163962 4.187653 3.522287 1.090995 2.739822 36 H 2.169374 4.235438 2.686742 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728877 39 H 3.745912 3.881397 2.131157 3.614596 4.907356 40 H 5.161784 5.049963 3.426966 5.636459 6.479494 41 H 5.623864 5.704643 3.426534 5.379738 7.006990 42 H 4.969413 2.862401 3.711523 6.238394 5.568258 43 H 4.949662 5.364075 7.153254 5.830693 3.498206 44 H 6.419489 4.448443 4.798526 7.183222 6.978369 45 H 6.339645 6.867049 8.569994 6.883371 4.849153 46 H 4.546927 5.148238 6.111340 4.615975 3.708981 47 H 8.285550 8.718866 10.374728 8.627695 6.868255 48 H 7.027539 7.462763 8.476346 6.967898 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620438 6.751669 0.000000 19 C 1.385825 2.786133 7.983540 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439799 4.090485 6.840296 4.147264 4.709987 22 C 6.648503 7.243158 1.373373 8.011342 8.523836 23 C 2.370383 2.387635 8.613827 1.388700 1.387839 24 C 7.880874 7.709710 1.467739 9.232346 9.085538 25 C 4.602856 4.080721 7.279518 5.198143 4.728735 26 C 9.106611 9.076539 2.508201 10.473380 10.449399 27 C 8.053416 7.460772 2.478558 9.350502 8.835490 28 C 10.292955 10.057100 3.777476 11.649480 11.440004 29 C 9.369705 8.619466 3.758539 10.646527 9.979851 30 C 10.414121 9.856156 4.267154 11.731503 11.230773 31 C 11.753708 11.065000 5.695683 13.054156 12.426688 32 H 2.755101 3.856961 4.315350 3.989149 4.830245 33 H 4.123337 4.468702 3.612731 5.446803 5.718627 34 H 2.909167 4.161242 4.713605 4.189129 5.156044 35 H 4.550924 3.809540 4.075188 5.572617 4.968512 36 H 3.362241 2.986496 5.339828 4.149049 3.837183 37 H 4.552829 4.616814 4.323553 5.521913 5.572782 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524328 3.870426 2.149190 40 H 2.154289 3.869942 8.651533 1.083857 3.414797 41 H 3.846536 2.167049 8.857365 3.404489 1.084607 42 H 3.347971 4.591136 7.109854 3.980636 5.090049 43 H 7.567307 8.279009 2.219687 8.921905 9.548429 44 H 5.483622 4.605689 7.994911 5.958343 5.140060 45 H 9.245783 9.484209 2.740926 10.618019 10.833711 46 H 7.274569 6.487996 2.666023 8.525456 7.850855 47 H 11.234319 11.094272 4.655301 12.600673 12.476552 48 H 9.696994 8.688886 4.628180 10.915240 10.011792 21 22 23 24 25 21 C 0.000000 22 C 6.853980 0.000000 23 C 4.711898 8.835075 0.000000 24 C 7.860165 2.536349 9.745354 0.000000 25 C 2.089819 7.649747 5.229719 8.000240 0.000000 26 C 8.956375 3.029934 11.059104 1.403614 9.169579 27 C 7.983093 3.768192 9.669885 1.403619 7.768472 28 C 10.003393 4.411562 12.148237 2.425141 10.004768 29 C 9.138944 4.951277 10.892413 2.426002 8.732934 30 C 10.088535 5.212549 12.075851 2.799651 9.808842 31 C 11.323871 6.617401 13.335196 4.228206 10.894692 32 H 4.797847 4.233772 4.857103 5.688929 5.924605 33 H 3.247295 3.775275 6.101369 4.631215 3.889945 34 H 2.645779 4.497507 5.139777 5.981669 4.132600 35 H 6.304804 4.871528 5.719373 4.864124 6.452126 36 H 5.961847 5.803184 4.322961 6.375279 6.415486 37 H 6.876185 4.697760 5.948910 5.370421 7.496879 38 H 3.671119 5.579705 5.075996 5.536513 3.129239 39 H 4.554466 7.206534 3.375028 7.309974 4.103393 40 H 4.637622 8.530731 2.164087 9.965427 5.932722 41 H 5.520026 9.390066 2.146722 9.746113 5.204146 42 H 1.080769 6.922506 4.803413 8.247727 3.149717 43 H 7.584388 1.081201 9.807965 2.945852 8.443419 44 H 3.135163 8.478646 5.778295 8.578841 1.081215 45 H 9.135393 2.738640 11.322594 2.164555 9.573088 46 H 7.325027 4.028993 8.748638 2.148144 7.001188 47 H 10.886275 5.076644 13.148504 3.409853 10.947114 48 H 9.441237 5.892838 11.027360 3.411068 8.806378 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430889 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810330 6.134397 8.076452 7.512759 8.386290 33 H 5.731787 4.911022 6.825683 6.150269 7.008164 34 H 7.024725 6.428021 8.244536 7.740885 8.563080 35 H 6.187770 4.660826 7.125644 5.841461 6.979765 36 H 7.661128 6.340354 8.715503 7.574387 8.680355 37 H 6.510394 5.573836 7.606926 6.818102 7.743810 38 H 6.874860 5.163792 7.721988 6.239801 7.448431 39 H 8.704064 6.881569 9.575426 7.946317 9.241484 40 H 11.149965 10.190616 12.375463 11.514684 12.545624 41 H 11.133068 9.363935 12.047898 10.426390 11.729324 42 H 9.279280 8.531044 10.408229 9.744840 10.622446 43 H 2.927582 4.311140 4.259460 5.312234 5.292631 44 H 9.750855 8.196715 10.477757 9.042686 10.155863 45 H 1.085283 3.406921 2.133554 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323029 3.301018 0.000000 34 H 9.926022 2.578046 1.778475 0.000000 35 H 8.219025 3.061664 4.289488 4.727676 0.000000 36 H 9.955267 2.501204 4.743091 4.520063 1.775665 37 H 9.049677 2.483878 4.905978 4.855763 1.774301 38 H 8.613613 4.033235 2.566673 3.473943 3.486924 39 H 10.381233 4.310299 4.507692 4.621308 3.490970 40 H 13.895270 4.521076 6.125992 4.662534 6.452687 41 H 12.859438 5.808496 6.569965 6.159498 5.525952 42 H 11.905604 4.726900 3.641061 2.544244 6.711931 43 H 6.626656 5.172335 4.590757 5.262999 5.934246 44 H 11.147387 6.857702 4.779904 5.184215 7.047456 45 H 4.583086 6.842658 5.943486 7.047656 6.647596 46 H 4.597652 5.563023 4.412814 5.915754 3.817515 47 H 2.673696 8.957245 7.720611 9.090485 8.141756 48 H 2.673387 8.041586 6.636909 8.267034 6.066421 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983400 4.821881 0.000000 39 H 3.133826 4.672215 2.394669 0.000000 40 H 4.961212 6.180787 6.006825 4.954205 0.000000 41 H 4.505163 6.274353 4.731615 2.501102 4.303187 42 H 6.195809 7.016090 4.496715 5.224898 4.234253 43 H 6.849196 5.674904 6.556683 8.261236 9.376028 44 H 7.091667 8.242646 3.647985 4.460062 6.724188 45 H 7.970128 6.712337 7.409587 9.223233 11.207132 46 H 5.513692 4.974467 4.242824 5.854027 9.416246 47 H 9.700407 8.515547 8.757532 10.637823 13.290352 48 H 7.821893 7.237687 6.324702 7.910414 11.839930 41 42 43 44 45 41 H 0.000000 42 H 5.989807 0.000000 43 H 10.432959 7.587124 0.000000 44 H 5.409299 4.166864 9.274840 0.000000 45 H 11.589698 9.337802 2.281267 10.236727 0.000000 46 H 8.334647 7.935607 4.777569 7.400914 4.298872 47 H 13.105057 11.246524 4.716193 11.429263 2.459457 48 H 10.351875 10.136223 6.332074 8.995803 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1773533545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1230944837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2259. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2259. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 814 243. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001304 -0.000001701 -0.000001298 2 9 0.000000862 -0.000001212 0.000001068 3 9 -0.000000674 0.000000888 0.000002674 4 8 -0.000000505 0.000000771 0.000000648 5 7 0.000000212 -0.000000442 0.000002470 6 7 0.000000091 -0.000000178 -0.000001444 7 7 -0.000000132 0.000000201 0.000002663 8 7 0.000000271 -0.000000632 0.000004226 9 7 -0.000000812 0.000001218 -0.000003392 10 6 -0.000000133 0.000000079 0.000000494 11 6 0.000000152 -0.000000313 -0.000000652 12 6 0.000000500 -0.000000783 0.000001217 13 6 -0.000000271 0.000000216 0.000001227 14 6 -0.000000393 0.000000624 -0.000001241 15 6 0.000000478 -0.000000611 -0.000001218 16 6 0.000000259 -0.000000315 0.000001128 17 6 -0.000000740 0.000001109 0.000001575 18 6 0.000000587 -0.000000665 -0.000001827 19 6 0.000000111 -0.000000178 0.000001851 20 6 -0.000000951 0.000001359 0.000001977 21 6 0.000000555 -0.000000933 0.000003147 22 6 0.000001084 -0.000001595 -0.000001907 23 6 -0.000000568 0.000000635 0.000002301 24 6 0.000000234 -0.000000285 -0.000002199 25 6 -0.000000142 0.000000282 0.000003547 26 6 0.000000561 -0.000000759 -0.000002778 27 6 -0.000000364 0.000000549 -0.000001888 28 6 0.000000344 -0.000000327 -0.000003196 29 6 -0.000000604 0.000000974 -0.000002218 30 6 -0.000000278 0.000000494 -0.000002806 31 6 -0.000000643 0.000000879 -0.000003109 32 1 0.000000534 -0.000000732 -0.000000574 33 1 0.000000579 -0.000000816 0.000000876 34 1 0.000000971 -0.000001317 0.000001107 35 1 -0.000000747 0.000001061 -0.000001312 36 1 -0.000000569 0.000000840 -0.000000882 37 1 -0.000000213 0.000000352 -0.000002084 38 1 -0.000000604 0.000000804 0.000001279 39 1 -0.000001200 0.000001613 0.000001324 40 1 0.000000456 -0.000000682 0.000001983 41 1 -0.000001470 0.000002009 0.000002257 42 1 0.000001083 -0.000001505 0.000003021 43 1 0.000001519 -0.000002123 -0.000002209 44 1 -0.000000593 0.000000749 0.000004217 45 1 0.000001078 -0.000001416 -0.000003051 46 1 -0.000000659 0.000000926 -0.000001446 47 1 0.000000577 -0.000000737 -0.000003571 48 1 -0.000001141 0.000001623 -0.000001975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004226 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000033 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= -7.28D-12 DEPred=-2.11D-12 R= 3.45D+00 Trust test= 3.45D+00 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.99751058D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 -0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 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-3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 0.00000 -0.00000 -0.00000 0.02244 D103 0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12493 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.246719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632890 2.627163 2 9 0 -3.562647 -1.018318 1.751363 3 9 0 -6.953606 -0.906267 -1.480911 4 8 0 -0.769907 0.275733 -1.203475 5 7 0 -2.138958 1.986192 0.764099 6 7 0 1.556369 -1.068362 0.257616 7 7 0 -1.855398 2.696729 -0.349225 8 7 0 -3.726587 3.486139 0.631569 9 7 0 8.613737 0.927712 -1.745979 10 6 0 -1.497856 -0.216099 -0.101693 11 6 0 -0.873056 -1.582467 0.305144 12 6 0 -1.381979 0.793749 1.068195 13 6 0 -2.971751 -0.418643 -0.466331 14 6 0 -0.802264 -2.536170 -0.888782 15 6 0 0.489352 -1.405861 0.914313 16 6 0 -3.934342 -0.803538 0.467691 17 6 0 -3.417775 -0.208098 -1.772176 18 6 0 2.655961 -0.964139 1.077936 19 6 0 -5.274485 -0.974063 0.158746 20 6 0 -4.752323 -0.368034 -2.134231 21 6 0 -3.261111 2.458871 1.325354 22 6 0 2.411911 -1.233559 2.402325 23 6 0 -5.660333 -0.748625 -1.156087 24 6 0 3.943107 -0.572113 0.491568 25 6 0 -2.836288 3.584668 -0.383287 26 6 0 5.139616 -0.645007 1.221764 27 6 0 3.982991 -0.109332 -0.832966 28 6 0 6.342536 -0.258807 0.652487 29 6 0 5.180525 0.278027 -1.414095 30 6 0 6.367947 0.206247 -0.671341 31 6 0 7.605685 0.603704 -1.263628 32 1 0 -1.531015 -2.008840 1.069241 33 1 0 -0.331491 1.063793 1.198755 34 1 0 -1.765603 0.383490 2.000927 35 1 0 -0.133805 -2.135173 -1.652088 36 1 0 -1.794014 -2.674801 -1.327286 37 1 0 -0.424440 -3.511188 -0.570303 38 1 0 -0.985483 1.225376 -1.277933 39 1 0 -2.686368 0.083343 -2.517769 40 1 0 -5.988712 -1.269679 0.918508 41 1 0 -5.088759 -0.202640 -3.151987 42 1 0 -3.687225 2.035989 2.224052 43 1 0 3.095208 -1.209197 3.239885 44 1 0 -2.900750 4.328109 -1.165698 45 1 0 5.137241 -1.017371 2.241165 46 1 0 3.057547 -0.056032 -1.396280 47 1 0 7.264159 -0.319531 1.222262 48 1 0 5.204193 0.637791 -2.437798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545643 4.266736 6.301765 0.000000 5 N 4.998338 3.468236 6.048738 2.944710 0.000000 6 N 2.562172 5.332740 8.687257 3.058257 4.821024 7 N 5.869788 4.596602 6.344606 2.787338 1.350837 8 N 7.094563 4.644454 5.845465 4.734560 2.188144 9 N 9.345232 12.817284 15.677243 9.421898 11.092399 10 C 3.815779 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105433 6.373409 2.395721 3.814247 12 C 3.593732 2.916439 6.358540 2.409036 1.444788 13 C 4.998378 2.372116 4.137913 2.423563 2.826789 14 C 3.952746 4.110226 6.391104 2.829642 4.997052 15 C 1.749184 4.155663 7.834815 2.983038 4.293786 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233248 3.618393 3.615851 2.751131 3.589286 18 C 2.536737 6.255201 9.944589 4.298685 5.638634 19 C 6.554719 2.338541 2.347876 4.869175 4.354434 20 C 7.394370 4.115342 2.358425 4.140095 4.557673 21 C 5.883990 3.516141 5.730078 4.167393 1.340768 22 C 1.712529 6.013770 10.143942 5.040210 5.810420 23 C 7.505943 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623814 11.078840 5.079814 6.603841 25 C 7.016568 5.125603 6.190766 3.986438 2.087555 26 C 4.702765 8.726352 12.394303 6.453836 7.753084 27 C 4.966845 8.027557 10.984721 4.782843 6.664840 28 C 6.077140 9.994850 13.481765 7.370018 8.774292 29 C 6.285552 9.388487 12.191971 5.954159 7.825419 30 C 6.759512 10.294938 13.392418 7.157999 8.808866 31 C 8.184060 11.681300 14.638995 8.382226 10.048931 32 H 2.797434 2.360923 6.092901 3.311163 4.052529 33 H 3.241577 3.883418 7.410409 2.565922 2.075255 34 H 3.293314 2.292753 6.379816 3.357263 2.058590 35 H 4.400733 4.958609 6.931753 2.533446 5.181144 36 H 4.822408 3.917917 5.456438 3.125664 5.120325 37 H 3.893462 4.631725 7.088359 3.855000 5.911124 38 H 5.145152 4.566462 6.340631 0.976646 2.465612 39 H 6.426968 4.495221 4.501525 2.331782 3.832904 40 H 6.972902 2.577328 2.611570 5.841836 5.044319 41 H 8.347077 5.199730 2.601008 4.762146 5.369176 42 H 5.780774 3.093178 5.749163 4.832928 2.128632 43 H 2.449399 6.824893 11.106590 6.073514 6.613359 44 H 7.958257 6.126306 6.627495 4.578610 3.128740 45 H 4.435313 8.713665 12.651276 6.959314 8.009131 46 H 4.893348 7.393282 10.047550 3.846641 5.986784 47 H 6.780769 10.862228 14.484345 8.413367 9.692516 48 H 7.109454 9.856432 12.292755 6.111015 8.123558 6 7 8 9 10 6 N 0.000000 7 N 5.117062 0.000000 8 N 6.985196 2.255322 0.000000 9 N 7.602970 10.709021 12.825050 0.000000 10 C 3.191198 2.945111 4.383091 10.308069 0.000000 11 C 2.483680 4.439000 5.825802 10.025335 1.556552 12 C 3.571888 2.419616 3.596776 10.385175 1.549792 13 C 4.631425 3.311420 4.125832 11.733444 1.531780 14 C 3.005301 5.365020 6.865227 10.069476 2.546779 15 C 1.297568 4.891383 6.464190 8.861623 2.529188 16 C 5.501106 4.152256 4.297830 12.858921 2.570165 17 C 5.440792 3.592191 4.418229 12.085034 2.544930 18 C 1.375824 5.982567 7.793661 6.859205 4.382383 19 C 6.832221 5.042114 4.744782 14.146641 3.860734 20 C 6.783140 4.579432 4.853498 13.434332 3.840033 21 C 6.065439 2.199277 1.324117 12.360807 3.507277 22 C 2.314956 6.420912 7.943065 7.768022 4.753063 23 C 7.360813 5.196058 4.986814 14.384268 4.326840 24 C 2.448983 6.709316 8.678320 5.391741 5.484777 25 C 6.430932 1.323533 1.353615 11.832980 4.039372 26 C 3.734765 7.909831 9.799197 4.832231 6.781706 27 C 2.828003 6.495750 8.631910 4.832480 5.530446 28 C 4.870184 8.771815 10.743012 3.509818 7.876696 29 C 4.212112 7.515869 9.685731 3.509869 6.824026 30 C 5.063484 8.598236 10.693685 2.592090 7.897704 31 C 6.457879 9.732881 11.845700 1.163535 9.213936 32 H 3.327938 4.925409 5.933540 10.929995 2.141520 33 H 2.999307 2.717538 4.209055 9.418443 2.165570 34 H 4.022749 3.298842 3.917529 11.048357 2.202772 35 H 2.764370 5.292317 7.051406 9.268742 2.819079 36 H 4.039507 5.460193 6.747528 11.021555 2.763150 37 H 3.252145 6.374539 7.830150 10.137786 3.497059 38 H 3.752354 1.945285 4.033721 9.615233 1.929745 39 H 5.199039 3.496124 4.751780 11.357861 2.709179 40 H 7.576646 5.867182 5.274216 15.005318 4.724260 41 H 7.518817 5.168795 5.456913 13.820744 4.711589 42 H 6.403058 3.227062 2.154179 12.973169 3.908239 43 H 3.358837 7.255789 8.682533 7.738177 5.766161 44 H 7.142383 2.102567 2.149672 12.020101 4.873401 45 H 4.093863 8.330766 10.071736 5.636194 7.082057 46 H 2.452289 5.728093 7.917300 5.653432 4.738488 47 H 5.836965 9.733125 11.645967 3.491050 8.862080 48 H 4.845909 7.644553 9.863718 3.491083 7.148704 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060891 0.000000 15 C 1.502808 2.892030 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395393 3.827786 4.486795 17 C 3.560862 3.635363 1.395886 3.611260 4.890552 18 C 3.665174 4.404001 5.861183 4.277684 2.217225 19 C 4.445691 4.370796 2.449857 4.851624 5.829164 20 C 4.740687 4.792128 2.440265 4.674925 6.151899 21 C 4.803753 2.523866 3.402051 5.991557 5.401025 22 C 3.912916 4.503718 6.154436 4.781119 2.437232 23 C 5.074299 5.062673 2.795197 5.183396 6.522050 24 C 4.924530 5.527623 6.982577 5.318029 3.578027 25 C 5.570233 3.465695 4.006463 6.469732 6.135880 26 C 6.153962 6.680180 8.288255 6.583072 4.722116 27 C 5.200635 5.763061 6.971264 5.365754 4.115761 28 C 7.344214 7.806972 9.382602 7.655720 5.970264 29 C 6.562245 7.035211 8.236699 6.632452 5.501279 30 C 7.522309 7.964452 9.362824 7.679847 6.298498 31 C 8.895472 9.287175 10.656595 8.982923 7.708695 32 H 1.094783 2.806549 2.638641 2.154765 2.114112 33 H 2.845088 1.092472 3.455590 4.187979 2.617992 34 H 2.745416 1.088793 2.861044 4.219343 3.076902 35 H 2.163962 4.187655 3.522276 1.090995 2.739824 36 H 2.169373 4.235438 2.686736 1.093193 3.442199 37 H 2.165092 4.704682 4.007921 1.093087 2.733405 38 H 3.225330 2.418228 2.703101 3.786057 3.728872 39 H 3.745913 3.881397 2.131158 3.614595 4.907353 40 H 5.161782 5.049964 3.426966 5.636448 6.479497 41 H 5.623863 5.704643 3.426534 5.379731 7.006987 42 H 4.969405 2.862399 3.711508 6.238380 5.568262 43 H 4.949662 5.364069 7.153251 5.830697 3.498206 44 H 6.419488 4.448443 4.798522 7.183220 6.978369 45 H 6.339651 6.867040 8.569991 6.883388 4.849158 46 H 4.546921 5.148316 6.111360 4.615927 3.708977 47 H 8.285552 8.718878 10.374730 8.627698 6.868257 48 H 7.027533 7.462839 8.476366 6.967854 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620445 6.751667 0.000000 19 C 1.385825 2.786133 7.983545 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439786 4.090471 6.840318 4.147250 4.709972 22 C 6.648507 7.243153 1.373373 8.011346 8.523833 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880884 7.709710 1.467739 9.232353 9.085537 25 C 4.602851 4.080713 7.279534 5.198138 4.728726 26 C 9.106617 9.076536 2.508201 10.473385 10.449396 27 C 8.053433 7.460777 2.478558 9.350514 8.835492 28 C 10.292963 10.057098 3.777476 11.649487 11.440001 29 C 9.369722 8.619472 3.758539 10.646540 9.979853 30 C 10.414135 9.856159 4.267155 11.731513 11.230772 31 C 11.753723 11.065004 5.695684 13.054167 12.426688 32 H 2.755104 3.856966 4.315350 3.989152 4.830249 33 H 4.123338 4.468701 3.612752 5.446804 5.718626 34 H 2.909170 4.161244 4.713623 4.189133 5.156047 35 H 4.550912 3.809527 4.075187 5.572602 4.968496 36 H 3.362227 2.986494 5.339825 4.149034 3.837177 37 H 4.552824 4.616811 4.323543 5.521907 5.572778 38 H 3.982394 2.866211 4.858417 5.029625 4.178670 39 H 3.355141 1.084345 6.524324 3.870426 2.149189 40 H 2.154289 3.869942 8.651541 1.083857 3.414797 41 H 3.846535 2.167049 8.857361 3.404489 1.084607 42 H 3.347952 4.591119 7.109878 3.980615 5.090029 43 H 7.567310 8.279003 2.219687 8.921909 9.548425 44 H 5.483618 4.605682 7.994924 5.958339 5.140052 45 H 9.245785 9.484204 2.740927 10.618022 10.833707 46 H 7.274590 6.488006 2.666022 8.525471 7.850859 47 H 11.234325 11.094268 4.655302 12.600678 12.476548 48 H 9.697015 8.688895 4.628180 10.915256 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711883 8.835076 0.000000 24 C 7.860205 2.536349 9.745357 0.000000 25 C 2.089820 7.649740 5.229711 8.000275 0.000000 26 C 8.956395 3.029933 11.059105 1.403614 9.169590 27 C 7.983171 3.768194 9.669891 1.403619 7.768552 28 C 10.003427 4.411563 12.148239 2.425141 10.004795 29 C 9.139030 4.951280 10.892418 2.426003 8.733025 30 C 10.088600 5.212551 12.075855 2.799651 9.808906 31 C 11.323945 6.617404 13.335201 4.228207 10.894767 32 H 4.797840 4.233773 4.857108 5.688928 5.924602 33 H 3.247298 3.775269 6.101369 4.631252 3.889945 34 H 2.645780 4.497509 5.139780 5.981698 4.132600 35 H 6.304795 4.871534 5.719357 4.864116 6.452120 36 H 5.961833 5.803186 4.322948 6.375271 6.415482 37 H 6.876177 4.697765 5.948904 5.370400 7.496876 38 H 3.671117 5.579690 5.075997 5.536524 3.129238 39 H 4.554454 7.206525 3.375028 7.309971 4.103385 40 H 4.637609 8.530738 2.164087 9.965436 5.932717 41 H 5.520011 9.390060 2.146722 9.746108 5.204136 42 H 1.080769 6.922513 4.803392 8.247768 3.149717 43 H 7.584388 1.081201 9.807965 2.945854 8.443409 44 H 3.135163 8.478638 5.778289 8.578874 1.081215 45 H 9.135386 2.738638 11.322594 2.164555 9.573070 46 H 7.325126 4.028997 8.748646 2.148144 7.001296 47 H 10.886297 5.076644 13.148504 3.409853 10.947126 48 H 9.441346 5.892842 11.027368 3.411068 8.806499 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451728 2.451551 1.428555 32 H 6.810332 6.134393 8.076453 7.512755 8.386288 33 H 5.731801 4.911096 6.825709 6.150344 7.008217 34 H 7.024739 6.428075 8.244559 7.740942 8.563122 35 H 6.187777 4.660794 7.125644 5.841428 6.979748 36 H 7.661131 6.340328 8.715501 7.574359 8.680340 37 H 6.510393 5.573783 7.606915 6.818047 7.743775 38 H 6.874857 5.163833 7.721993 6.239845 7.448456 39 H 8.704058 6.881571 9.575421 7.946320 9.241483 40 H 11.149972 10.190630 12.375472 11.514699 12.545637 41 H 11.133061 9.363932 12.047891 10.426386 11.729319 42 H 9.279303 8.531118 10.408267 9.744924 10.622511 43 H 2.927581 4.311146 4.259461 5.312241 5.292636 44 H 9.750863 8.196797 10.477782 9.042780 10.155928 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323086 3.301016 0.000000 34 H 9.926069 2.578044 1.778475 0.000000 35 H 8.219005 3.061664 4.289495 4.727678 0.000000 36 H 9.955248 2.501202 4.743094 4.520060 1.775665 37 H 9.049637 2.483880 4.905981 4.855765 1.774301 38 H 8.613643 4.033235 2.566671 3.473944 3.486924 39 H 10.381233 4.310304 4.507691 4.621311 3.490959 40 H 13.895284 4.521078 6.125993 4.662537 6.452673 41 H 12.859433 5.808501 6.569963 6.159500 5.525935 42 H 11.905678 4.726889 3.641065 2.544243 6.711919 43 H 6.626661 5.172336 4.590747 5.262998 5.934252 44 H 11.147464 6.857700 4.779904 5.184215 7.047452 45 H 4.583085 6.842664 5.943474 7.047651 6.647618 46 H 4.597652 5.563017 4.412912 5.915824 3.817459 47 H 2.673696 8.957246 7.720624 9.090498 8.141763 48 H 2.673388 8.041580 6.637001 8.267103 6.066374 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983407 4.821881 0.000000 39 H 3.133832 4.672215 2.394669 0.000000 40 H 4.961195 6.180780 6.006826 4.954205 0.000000 41 H 4.505160 6.274349 4.731616 2.501101 4.303187 42 H 6.195788 7.016079 4.496711 5.224884 4.234234 43 H 6.849199 5.674911 6.556666 8.261226 9.376036 44 H 7.091665 8.242643 3.647985 4.460055 6.724184 45 H 7.970144 6.712360 7.409569 9.223225 11.207137 46 H 5.513652 4.974392 4.242889 5.854035 9.416262 47 H 9.700411 8.515546 8.757528 10.637816 13.290359 48 H 7.821853 7.237615 6.324763 7.910420 11.839947 41 42 43 44 45 41 H 0.000000 42 H 5.989788 0.000000 43 H 10.432953 7.587131 0.000000 44 H 5.409290 4.166865 9.274827 0.000000 45 H 11.589692 9.337800 2.281258 10.236706 0.000000 46 H 8.334646 7.935699 4.777576 7.401024 4.298872 47 H 13.105049 11.246550 4.716192 11.429273 2.459456 48 H 10.351872 10.136327 6.332082 8.995931 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769370747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1226781578 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1591 762. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3344 2804. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001189 -0.000001794 -0.000001606 2 9 0.000000816 -0.000001200 0.000001009 3 9 -0.000000644 0.000000881 0.000002714 4 8 -0.000000634 0.000000755 0.000000440 5 7 0.000000530 -0.000000652 0.000002058 6 7 0.000000131 -0.000000174 -0.000001366 7 7 -0.000000248 0.000000203 0.000002638 8 7 0.000000205 -0.000000251 0.000003857 9 7 -0.000000746 0.000001254 -0.000003436 10 6 0.000000139 -0.000000043 0.000000753 11 6 0.000000221 -0.000000072 -0.000000542 12 6 0.000000530 -0.000000685 0.000001185 13 6 -0.000000061 0.000000354 0.000000983 14 6 -0.000000351 0.000000460 -0.000001302 15 6 0.000000409 -0.000000593 -0.000000960 16 6 0.000000154 -0.000000450 0.000001667 17 6 -0.000000965 0.000001123 0.000001323 18 6 0.000000441 -0.000000745 -0.000001873 19 6 0.000000034 -0.000000171 0.000001823 20 6 -0.000001053 0.000001293 0.000002091 21 6 0.000000659 -0.000000883 0.000003261 22 6 0.000001224 -0.000001541 -0.000001846 23 6 -0.000000440 0.000000768 0.000002008 24 6 0.000000287 -0.000000310 -0.000002191 25 6 -0.000000221 0.000000036 0.000003979 26 6 0.000000734 -0.000000757 -0.000002807 27 6 -0.000000364 0.000000661 -0.000002049 28 6 0.000000285 -0.000000366 -0.000003205 29 6 -0.000000501 0.000000956 -0.000002078 30 6 -0.000000175 0.000000560 -0.000002937 31 6 -0.000000972 0.000000791 -0.000002941 32 1 0.000000527 -0.000000737 -0.000000573 33 1 0.000000517 -0.000000783 0.000000892 34 1 0.000000889 -0.000001393 0.000001092 35 1 -0.000000737 0.000001081 -0.000001307 36 1 -0.000000600 0.000000834 -0.000000904 37 1 -0.000000231 0.000000365 -0.000002081 38 1 -0.000000603 0.000000846 0.000001320 39 1 -0.000001116 0.000001609 0.000001371 40 1 0.000000459 -0.000000683 0.000002019 41 1 -0.000001450 0.000001994 0.000002302 42 1 0.000000946 -0.000001519 0.000003192 43 1 0.000001590 -0.000002090 -0.000002214 44 1 -0.000000575 0.000000684 0.000004242 45 1 0.000001039 -0.000001471 -0.000003013 46 1 -0.000000644 0.000000953 -0.000001429 47 1 0.000000549 -0.000000762 -0.000003581 48 1 -0.000001175 0.000001664 -0.000001978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004242 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000061 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 2.73D-11 DEPred=-1.25D-11 R=-2.19D+00 Trust test=-2.19D+00 RLast= 9.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-6.13044619D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89988 0.00000 0.00000 0.00000 0.00000 1.89988 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92332 -0.00000 0.00000 -0.00000 -0.00000 1.92332 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 -0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 A44 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12226 -0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A73 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A78 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12651 -0.00000 0.00000 -0.00000 -0.00000 -3.12651 D3 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00001 -0.00001 3.12621 D5 -2.85312 -0.00000 0.00000 0.00000 0.00000 -2.85312 D6 -0.76855 0.00000 0.00000 0.00000 0.00000 -0.76855 D7 1.34125 -0.00000 0.00000 0.00000 0.00000 1.34125 D8 3.00616 0.00000 0.00000 0.00001 0.00001 3.00617 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01164 0.00000 0.00000 0.00001 0.00001 -1.01163 D11 1.06832 0.00000 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0.00000 0.00000 0.00784 D104 -3.12118 0.00000 0.00000 0.00001 0.00001 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00001 -0.00001 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000394 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-3.641445D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.632960 2.627155 2 9 0 -3.562636 -1.018281 1.751383 3 9 0 -6.953629 -0.906239 -1.480856 4 8 0 -0.769911 0.275678 -1.203513 5 7 0 -2.138912 1.986192 0.764048 6 7 0 1.556357 -1.068376 0.257618 7 7 0 -1.855359 2.696700 -0.349296 8 7 0 -3.726505 3.486178 0.631526 9 7 0 8.613699 0.927839 -1.745930 10 6 0 -1.497852 -0.216125 -0.101711 11 6 0 -0.873066 -1.582493 0.305145 12 6 0 -1.381949 0.793741 1.068157 13 6 0 -2.971754 -0.418656 -0.466329 14 6 0 -0.802283 -2.536215 -0.888767 15 6 0 0.489343 -1.405893 0.914313 16 6 0 -3.934341 -0.803519 0.467712 17 6 0 -3.417790 -0.208130 -1.772173 18 6 0 2.655951 -0.964167 1.077937 19 6 0 -5.274491 -0.974029 0.158784 20 6 0 -4.752344 -0.368053 -2.134211 21 6 0 -3.261039 2.458911 1.325320 22 6 0 2.411908 -1.233618 2.402321 23 6 0 -5.660349 -0.748611 -1.156049 24 6 0 3.943092 -0.572115 0.491575 25 6 0 -2.836226 3.584663 -0.383351 26 6 0 5.139612 -0.645078 1.221746 27 6 0 3.982959 -0.109235 -0.832925 28 6 0 6.342526 -0.258846 0.652480 29 6 0 5.180488 0.278157 -1.414042 30 6 0 6.367920 0.206310 -0.671312 31 6 0 7.605652 0.603801 -1.263588 32 1 0 -1.531029 -2.008849 1.069248 33 1 0 -0.331455 1.063772 1.198704 34 1 0 -1.765572 0.383503 2.000899 35 1 0 -0.133814 -2.135239 -1.652075 36 1 0 -1.794033 -2.674836 -1.327274 37 1 0 -0.424476 -3.511233 -0.570272 38 1 0 -0.985475 1.225322 -1.277984 39 1 0 -2.686386 0.083286 -2.517779 40 1 0 -5.988714 -1.269620 0.918559 41 1 0 -5.088790 -0.202674 -3.151967 42 1 0 -3.687145 2.036060 2.224037 43 1 0 3.095209 -1.209266 3.239878 44 1 0 -2.900687 4.328090 -1.165777 45 1 0 5.137247 -1.017524 2.241118 46 1 0 3.057507 -0.055882 -1.396220 47 1 0 7.264158 -0.319623 1.222235 48 1 0 5.204143 0.637999 -2.437718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454871 0.000000 3 F 8.771106 4.686017 0.000000 4 O 4.545676 4.266738 6.301762 0.000000 5 N 4.998377 3.468238 6.048739 2.944710 0.000000 6 N 2.562171 5.332723 8.687257 3.058252 4.820982 7 N 5.869832 4.596600 6.344601 2.787334 1.350837 8 N 7.094599 4.644469 5.845495 4.734568 2.188144 9 N 9.345228 12.817243 15.677238 9.421872 11.092283 10 C 3.815800 2.888035 5.669550 1.409160 2.451672 11 C 2.840280 3.105435 6.373411 2.395722 3.814246 12 C 3.593769 2.916440 6.358539 2.409038 1.444788 13 C 4.998388 2.372117 4.137913 2.423562 2.826791 14 C 3.952727 4.110239 6.391122 2.829638 4.997053 15 C 1.749183 4.155654 7.834814 2.983050 4.293779 16 C 5.235003 1.353550 3.594936 3.737816 3.330745 17 C 6.233259 3.618394 3.615851 2.751128 3.589289 18 C 2.536736 6.255181 9.944586 4.298692 5.638604 19 C 6.554716 2.338541 2.347876 4.869174 4.354435 20 C 7.394376 4.115343 2.358425 4.140092 4.557676 21 C 5.884022 3.516156 5.730103 4.167400 1.340768 22 C 1.712529 6.013756 10.143940 5.040236 5.810428 23 C 7.505943 3.595314 1.342728 4.996779 4.854528 24 C 3.975736 7.623788 11.078838 5.079810 6.603783 25 C 7.016610 5.125608 6.190777 3.986441 2.087555 26 C 4.702764 8.726334 12.394302 6.453846 7.753062 27 C 4.966842 8.027516 10.984716 4.782809 6.664716 28 C 6.077138 9.994826 13.481764 7.370019 8.774248 29 C 6.285548 9.388444 12.191967 5.954123 7.825285 30 C 6.759509 10.294903 13.392415 7.157980 8.808770 31 C 8.184056 11.681261 14.638992 8.382203 10.048822 32 H 2.797428 2.360923 6.092894 3.311163 4.052532 33 H 3.241624 3.883417 7.410409 2.565927 2.075255 34 H 3.293345 2.292748 6.379810 3.357263 2.058590 35 H 4.400714 4.958623 6.931784 2.533446 5.181145 36 H 4.822394 3.917941 5.456460 3.125648 5.120328 37 H 3.893429 4.631732 7.088370 3.854999 5.911124 38 H 5.145191 4.566462 6.340629 0.976647 2.465610 39 H 6.426982 4.495221 4.501526 2.331777 3.832906 40 H 6.972895 2.577328 2.611570 5.841835 5.044319 41 H 8.347084 5.199731 2.601008 4.762143 5.369179 42 H 5.780801 3.093203 5.749198 4.832939 2.128633 43 H 2.449401 6.824880 11.106587 6.073543 6.613373 44 H 7.958299 6.126310 6.627504 4.578610 3.128740 45 H 4.435313 8.713657 12.651275 6.959337 8.009153 46 H 4.893345 7.393234 10.047543 3.846583 5.986618 47 H 6.780769 10.862209 14.484346 8.413376 9.692494 48 H 7.109450 9.856381 12.292749 6.110963 8.123386 6 7 8 9 10 6 N 0.000000 7 N 5.117025 0.000000 8 N 6.985156 2.255322 0.000000 9 N 7.602970 10.708904 12.824899 0.000000 10 C 3.191181 2.945108 4.383102 10.308034 0.000000 11 C 2.483680 4.438996 5.825811 10.025337 1.556551 12 C 3.571848 2.419616 3.596777 10.385088 1.549792 13 C 4.631417 3.311417 4.125854 11.733421 1.531781 14 C 3.005317 5.365016 6.865245 10.069514 2.546780 15 C 1.297569 4.891380 6.464186 8.861623 2.529189 16 C 5.501095 4.152252 4.297852 12.858893 2.570166 17 C 5.440791 3.592188 4.418256 12.085026 2.544930 18 C 1.375823 5.982546 7.793626 6.859203 4.382376 19 C 6.832214 5.042109 4.744807 14.146620 3.860735 20 C 6.783141 4.579428 4.853529 13.434330 3.840034 21 C 6.065398 2.199277 1.324118 12.360670 3.507288 22 C 2.314956 6.420931 7.943067 7.768017 4.753071 23 C 7.360811 5.196053 4.986844 14.384258 4.326841 24 C 2.448983 6.709266 8.678252 5.391739 5.484760 25 C 6.430895 1.323533 1.353614 11.832841 4.039376 26 C 3.734761 7.909821 9.799167 4.832231 6.781701 27 C 2.828009 6.495623 8.631770 4.832479 5.530405 28 C 4.870182 8.771780 10.742953 3.509818 7.876684 29 C 4.212117 7.515729 9.685571 3.509868 6.823984 30 C 5.063485 8.598142 10.693566 2.592090 7.897675 31 C 6.457880 9.732773 11.845562 1.163535 9.213903 32 H 3.327940 4.925408 5.933552 10.929999 2.141519 33 H 2.999255 2.717543 4.209051 9.418340 2.165571 34 H 4.022710 3.298841 3.917529 11.048271 2.202770 35 H 2.764381 5.292314 7.051425 9.268778 2.819082 36 H 4.039518 5.460184 6.747551 11.021589 2.763148 37 H 3.252176 6.374535 7.830165 10.137857 3.497059 38 H 3.752337 1.945279 4.033726 9.615176 1.929745 39 H 5.199040 3.496121 4.751804 11.357858 2.709178 40 H 7.576637 5.867178 5.274238 15.005292 4.724261 41 H 7.518821 5.168792 5.456946 13.820752 4.711589 42 H 6.403018 3.227062 2.154179 12.973032 3.908254 43 H 3.358837 7.255815 8.682539 7.738167 5.766173 44 H 7.142348 2.102566 2.149671 12.019957 4.873404 45 H 4.093854 8.330801 10.071754 5.636195 7.082064 46 H 2.452300 5.727915 7.917119 5.653430 4.738431 47 H 5.836961 9.733113 11.645932 3.491050 8.862074 48 H 4.845916 7.644366 9.863512 3.491082 7.148650 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529713 3.905659 3.060901 0.000000 15 C 1.502808 2.892022 3.854867 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827801 4.486790 17 C 3.560863 3.635364 1.395886 3.611268 4.890555 18 C 3.665173 4.403973 5.861178 4.277691 2.217225 19 C 4.445693 4.370795 2.449857 4.851642 5.829160 20 C 4.740688 4.792128 2.440265 4.674937 6.151902 21 C 4.803761 2.523867 3.402071 5.991573 5.401019 22 C 3.912916 4.503724 6.154440 4.781113 2.437232 23 C 5.074300 5.062672 2.795197 5.183413 6.522049 24 C 4.924530 5.527574 6.982566 5.318046 3.578027 25 C 5.570236 3.465695 4.006473 6.469739 6.135878 26 C 6.153958 6.680161 8.288252 6.583067 4.722113 27 C 5.200641 5.762961 6.971239 5.365807 4.115764 28 C 7.344212 7.806935 9.382595 7.655726 5.970261 29 C 6.562251 7.035106 8.236672 6.632507 5.501282 30 C 7.522311 7.964377 9.362805 7.679879 6.298498 31 C 8.895474 9.287092 10.656573 8.982959 7.708695 32 H 1.094783 2.806552 2.638635 2.154765 2.114111 33 H 2.845085 1.092472 3.455591 4.187973 2.617982 34 H 2.745412 1.088793 2.861039 4.219342 3.076889 35 H 2.163962 4.187652 3.522294 1.090995 2.739821 36 H 2.169374 4.235438 2.686746 1.093193 3.442199 37 H 2.165093 4.704680 4.007925 1.093087 2.733407 38 H 3.225331 2.418228 2.703101 3.786054 3.728880 39 H 3.745911 3.881397 2.131157 3.614596 4.907358 40 H 5.161785 5.049963 3.426966 5.636467 6.479491 41 H 5.623864 5.704643 3.426534 5.379742 7.006991 42 H 4.969418 2.862402 3.711534 6.238403 5.568255 43 H 4.949662 5.364080 7.153256 5.830690 3.498207 44 H 6.419489 4.448443 4.798529 7.183224 6.978369 45 H 6.339641 6.867055 8.569995 6.883358 4.849150 46 H 4.546932 5.148183 6.111325 4.616009 3.708984 47 H 8.285548 8.718858 10.374727 8.627692 6.868254 48 H 7.027543 7.462709 8.476331 6.967929 6.135385 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620433 6.751670 0.000000 19 C 1.385825 2.786133 7.983536 0.000000 20 C 2.762022 1.392007 8.096671 2.428512 0.000000 21 C 3.439807 4.090495 6.840280 4.147273 4.709998 22 C 6.648501 7.243162 1.373373 8.011339 8.523839 23 C 2.370384 2.387634 8.613826 1.388700 1.387839 24 C 7.880868 7.709710 1.467739 9.232341 9.085539 25 C 4.602858 4.080726 7.279508 5.198146 4.728740 26 C 9.106607 9.076541 2.508200 10.473377 10.449401 27 C 8.053404 7.460767 2.478558 9.350493 8.835488 28 C 10.292949 10.057101 3.777476 11.649476 11.440005 29 C 9.369692 8.619462 3.758539 10.646517 9.979849 30 C 10.414111 9.856154 4.267154 11.731495 11.230772 31 C 11.753696 11.064997 5.695682 13.054147 12.426687 32 H 2.755099 3.856958 4.315349 3.989147 4.830241 33 H 4.123337 4.468703 3.612716 5.446803 5.718628 34 H 2.909165 4.161240 4.713591 4.189127 5.156043 35 H 4.550932 3.809550 4.075189 5.572627 4.968523 36 H 3.362250 2.986497 5.339830 4.149060 3.837187 37 H 4.552832 4.616815 4.323560 5.521917 5.572785 38 H 3.982394 2.866211 4.858416 5.029623 4.178669 39 H 3.355141 1.084345 6.524331 3.870426 2.149190 40 H 2.154289 3.869942 8.651528 1.083857 3.414797 41 H 3.846536 2.167049 8.857368 3.404489 1.084607 42 H 3.347983 4.591148 7.109836 3.980650 5.090063 43 H 7.567305 8.279014 2.219687 8.921902 9.548432 44 H 5.483624 4.605693 7.994902 5.958345 5.140064 45 H 9.245782 9.484212 2.740925 10.618017 10.833713 46 H 7.274554 6.487988 2.666023 8.525445 7.850851 47 H 11.234315 11.094274 4.655301 12.600670 12.476554 48 H 9.696978 8.688879 4.628180 10.915229 10.011788 21 22 23 24 25 21 C 0.000000 22 C 6.853979 0.000000 23 C 4.711908 8.835075 0.000000 24 C 7.860137 2.536348 9.745352 0.000000 25 C 2.089819 7.649753 5.229722 8.000217 0.000000 26 C 8.956362 3.029935 11.059104 1.403614 9.169572 27 C 7.983039 3.768190 9.669881 1.403619 7.768416 28 C 10.003368 4.411562 12.148236 2.425141 10.004749 29 C 9.138883 4.951275 10.892408 2.426002 8.732870 30 C 10.088489 5.212547 12.075848 2.799650 9.808798 31 C 11.323818 6.617399 13.335192 4.228205 10.894640 32 H 4.797852 4.233771 4.857101 5.688930 5.924607 33 H 3.247292 3.775279 6.101369 4.631189 3.889945 34 H 2.645779 4.497506 5.139775 5.981648 4.132599 35 H 6.304810 4.871524 5.719385 4.864130 6.452129 36 H 5.961856 5.803182 4.322969 6.375284 6.415489 37 H 6.876190 4.697756 5.948914 5.370437 7.496882 38 H 3.671120 5.579716 5.075995 5.536505 3.129239 39 H 4.554474 7.206540 3.375028 7.309975 4.103398 40 H 4.637630 8.530726 2.164087 9.965420 5.932724 41 H 5.520037 9.390070 2.146721 9.746116 5.204152 42 H 1.080769 6.922501 4.803427 8.247698 3.149716 43 H 7.584388 1.081201 9.807964 2.945851 8.443428 44 H 3.135163 8.478654 5.778297 8.578819 1.081215 45 H 9.135398 2.738642 11.322594 2.164555 9.573100 46 H 7.324957 4.028991 8.748632 2.148145 7.001112 47 H 10.886260 5.076644 13.148503 3.409852 10.947106 48 H 9.441160 5.892835 11.027354 3.411068 8.806293 26 27 28 29 30 26 C 0.000000 27 C 2.417985 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386306 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717229 2.451727 2.451550 1.428555 32 H 6.810329 6.134400 8.076452 7.512762 8.386291 33 H 5.731778 4.910971 6.825665 6.150216 7.008126 34 H 7.024715 6.427982 8.244519 7.740844 8.563049 35 H 6.187766 4.660849 7.125644 5.841485 6.979777 36 H 7.661126 6.340372 8.715504 7.574407 8.680367 37 H 6.510395 5.573873 7.606935 6.818142 7.743835 38 H 6.874863 5.163763 7.721984 6.239770 7.448413 39 H 8.704068 6.881566 9.575429 7.946314 9.241484 40 H 11.149960 10.190606 12.375457 11.514674 12.545615 41 H 11.133071 9.363936 12.047902 10.426392 11.729327 42 H 9.279263 8.530991 10.408202 9.744781 10.622399 43 H 2.927584 4.311136 4.259459 5.312230 5.292627 44 H 9.750849 8.196659 10.477739 9.042620 10.155818 45 H 1.085283 3.406921 2.133555 3.878254 3.390365 46 H 3.396477 1.084716 3.876818 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785040 0.000000 33 H 8.322988 3.301020 0.000000 34 H 9.925988 2.578047 1.778475 0.000000 35 H 8.219038 3.061664 4.289484 4.727675 0.000000 36 H 9.955279 2.501205 4.743088 4.520064 1.775665 37 H 9.049704 2.483877 4.905976 4.855762 1.774301 38 H 8.613591 4.033235 2.566675 3.473943 3.486924 39 H 10.381231 4.310295 4.507693 4.621307 3.490977 40 H 13.895260 4.521075 6.125992 4.662532 6.452698 41 H 12.859441 5.808492 6.569966 6.159496 5.525963 42 H 11.905551 4.726908 3.641058 2.544244 6.711940 43 H 6.626651 5.172334 4.590764 5.263000 5.934241 44 H 11.147333 6.857703 4.779905 5.184215 7.047460 45 H 4.583086 6.842654 5.943495 7.047659 6.647581 46 H 4.597651 5.563028 4.412746 5.915705 3.817554 47 H 2.673696 8.957243 7.720601 9.090474 8.141751 48 H 2.673387 8.041590 6.636844 8.266984 6.066455 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983395 4.821881 0.000000 39 H 3.133822 4.672215 2.394668 0.000000 40 H 4.961225 6.180792 6.006824 4.954205 0.000000 41 H 4.505166 6.274356 4.731614 2.501102 4.303187 42 H 6.195823 7.016098 4.496717 5.224908 4.234266 43 H 6.849193 5.674898 6.556696 8.261243 9.376023 44 H 7.091667 8.242647 3.647985 4.460066 6.724189 45 H 7.970116 6.712322 7.409599 9.223238 11.207129 46 H 5.513720 4.974520 4.242779 5.854021 9.416235 47 H 9.700404 8.515547 8.757533 10.637827 13.290347 48 H 7.821920 7.237737 6.324659 7.910408 11.839918 41 42 43 44 45 41 H 0.000000 42 H 5.989821 0.000000 43 H 10.432964 7.587120 0.000000 44 H 5.409303 4.166864 9.274851 0.000000 45 H 11.589701 9.337803 2.281273 10.236743 0.000000 46 H 8.334647 7.935541 4.777564 7.400837 4.298872 47 H 13.105061 11.246505 4.716193 11.429256 2.459458 48 H 10.351876 10.136150 6.332068 8.995714 4.963541 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865688 0.0628047 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1777061413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1234473000 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 814. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1336 232. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001371 -0.000001623 -0.000001081 2 9 0.000000886 -0.000001214 0.000001072 3 9 -0.000000716 0.000000894 0.000002640 4 8 -0.000000413 0.000000791 0.000000778 5 7 0.000000089 -0.000000333 0.000002744 6 7 0.000000086 -0.000000159 -0.000001473 7 7 -0.000000143 0.000000209 0.000002734 8 7 0.000000332 -0.000000804 0.000004409 9 7 -0.000000835 0.000001210 -0.000003370 10 6 -0.000000326 0.000000173 0.000000335 11 6 0.000000121 -0.000000487 -0.000000728 12 6 0.000000471 -0.000000840 0.000001241 13 6 -0.000000418 0.000000106 0.000001406 14 6 -0.000000427 0.000000744 -0.000001190 15 6 0.000000536 -0.000000648 -0.000001400 16 6 0.000000382 -0.000000223 0.000000812 17 6 -0.000000600 0.000001103 0.000001731 18 6 0.000000712 -0.000000609 -0.000001769 19 6 0.000000150 -0.000000184 0.000001884 20 6 -0.000000870 0.000001409 0.000001884 21 6 0.000000496 -0.000000988 0.000003037 22 6 0.000000998 -0.000001627 -0.000002007 23 6 -0.000000653 0.000000545 0.000002479 24 6 0.000000139 -0.000000276 -0.000002209 25 6 -0.000000092 0.000000443 0.000003238 26 6 0.000000443 -0.000000772 -0.000002747 27 6 -0.000000383 0.000000466 -0.000001761 28 6 0.000000388 -0.000000308 -0.000003184 29 6 -0.000000708 0.000000987 -0.000002317 30 6 -0.000000321 0.000000457 -0.000002709 31 6 -0.000000405 0.000000927 -0.000003233 32 1 0.000000531 -0.000000726 -0.000000577 33 1 0.000000621 -0.000000846 0.000000864 34 1 0.000001029 -0.000001271 0.000001121 35 1 -0.000000749 0.000001050 -0.000001320 36 1 -0.000000556 0.000000844 -0.000000871 37 1 -0.000000199 0.000000336 -0.000002086 38 1 -0.000000600 0.000000769 0.000001254 39 1 -0.000001257 0.000001612 0.000001289 40 1 0.000000450 -0.000000682 0.000001967 41 1 -0.000001480 0.000002016 0.000002237 42 1 0.000001157 -0.000001518 0.000002947 43 1 0.000001464 -0.000002147 -0.000002216 44 1 -0.000000610 0.000000786 0.000004217 45 1 0.000001104 -0.000001384 -0.000003086 46 1 -0.000000665 0.000000911 -0.000001450 47 1 0.000000595 -0.000000724 -0.000003563 48 1 -0.000001124 0.000001606 -0.000001972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004409 RMS 0.000001466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000085 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= -3.18D-12 DEPred=-3.64D-11 R= 8.74D-02 Trust test= 8.74D-02 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.26074012D-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: 0.40871 0.59129 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 -0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 -0.00000 0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 -0.00000 0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 -0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 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-0.00000 -0.00000 2.04912 R32 2.59530 0.00000 -0.00000 0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04982 0.00000 -0.00000 0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65020 0.00000 0.00000 -0.00000 0.00000 2.65020 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.958746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632917 2.627160 2 9 0 -3.562643 -1.018303 1.751371 3 9 0 -6.953615 -0.906256 -1.480889 4 8 0 -0.769908 0.275711 -1.203490 5 7 0 -2.138940 1.986192 0.764079 6 7 0 1.556364 -1.068368 0.257617 7 7 0 -1.855382 2.696718 -0.349253 8 7 0 -3.726556 3.486154 0.631551 9 7 0 8.613722 0.927762 -1.745960 10 6 0 -1.497854 -0.216109 -0.101700 11 6 0 -0.873060 -1.582477 0.305145 12 6 0 -1.381967 0.793746 1.068180 13 6 0 -2.971752 -0.418649 -0.466330 14 6 0 -0.802271 -2.536187 -0.888776 15 6 0 0.489348 -1.405873 0.914314 16 6 0 -3.934341 -0.803530 0.467700 17 6 0 -3.417781 -0.208111 -1.772175 18 6 0 2.655957 -0.964150 1.077937 19 6 0 -5.274487 -0.974049 0.158761 20 6 0 -4.752331 -0.368042 -2.134223 21 6 0 -3.261083 2.458886 1.325340 22 6 0 2.411910 -1.233582 2.402324 23 6 0 -5.660339 -0.748620 -1.156072 24 6 0 3.943101 -0.572114 0.491570 25 6 0 -2.836264 3.584666 -0.383313 26 6 0 5.139615 -0.645037 1.221756 27 6 0 3.982978 -0.109291 -0.832949 28 6 0 6.342532 -0.258825 0.652483 29 6 0 5.180510 0.278081 -1.414073 30 6 0 6.367936 0.206272 -0.671330 31 6 0 7.605672 0.603742 -1.263612 32 1 0 -1.531021 -2.008843 1.069245 33 1 0 -0.331477 1.063785 1.198734 34 1 0 -1.765591 0.383495 2.000916 35 1 0 -0.133809 -2.135199 -1.652082 36 1 0 -1.794021 -2.674815 -1.327280 37 1 0 -0.424454 -3.511206 -0.570290 38 1 0 -0.985480 1.225354 -1.277953 39 1 0 -2.686375 0.083320 -2.517773 40 1 0 -5.988713 -1.269655 0.918528 41 1 0 -5.088771 -0.202654 -3.151979 42 1 0 -3.687194 2.036017 2.224046 43 1 0 3.095208 -1.209224 3.239882 44 1 0 -2.900725 4.328101 -1.165730 45 1 0 5.137244 -1.017435 2.241145 46 1 0 3.057531 -0.055969 -1.396255 47 1 0 7.264159 -0.319571 1.222250 48 1 0 5.204172 0.637877 -2.437765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454873 0.000000 3 F 8.771108 4.686017 0.000000 4 O 4.545656 4.266736 6.301764 0.000000 5 N 4.998354 3.468237 6.048739 2.944710 0.000000 6 N 2.562172 5.332733 8.687257 3.058255 4.821007 7 N 5.869806 4.596601 6.344604 2.787337 1.350837 8 N 7.094578 4.644459 5.845476 4.734563 2.188144 9 N 9.345231 12.817268 15.677241 9.421888 11.092353 10 C 3.815787 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373409 2.395721 3.814246 12 C 3.593747 2.916439 6.358539 2.409037 1.444788 13 C 4.998382 2.372116 4.137913 2.423562 2.826790 14 C 3.952738 4.110231 6.391111 2.829641 4.997052 15 C 1.749184 4.155660 7.834814 2.983043 4.293783 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233252 3.618393 3.615851 2.751130 3.589288 18 C 2.536736 6.255193 9.944588 4.298688 5.638622 19 C 6.554718 2.338541 2.347876 4.869175 4.354435 20 C 7.394373 4.115342 2.358425 4.140094 4.557674 21 C 5.884003 3.516146 5.730087 4.167395 1.340768 22 C 1.712529 6.013764 10.143941 5.040220 5.810424 23 C 7.505944 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623804 11.078839 5.079813 6.603818 25 C 7.016585 5.125605 6.190770 3.986439 2.087555 26 C 4.702765 8.726346 12.394303 6.453841 7.753076 27 C 4.966843 8.027540 10.984719 4.782829 6.664790 28 C 6.077139 9.994841 13.481765 7.370018 8.774276 29 C 6.285550 9.388470 12.191969 5.954144 7.825365 30 C 6.759511 10.294924 13.392417 7.157991 8.808828 31 C 8.184058 11.681284 14.638994 8.382217 10.048888 32 H 2.797431 2.360923 6.092899 3.311163 4.052530 33 H 3.241596 3.883418 7.410409 2.565924 2.075255 34 H 3.293327 2.292751 6.379814 3.357263 2.058590 35 H 4.400726 4.958614 6.931765 2.533446 5.181144 36 H 4.822403 3.917927 5.456446 3.125658 5.120326 37 H 3.893449 4.631728 7.088363 3.854999 5.911124 38 H 5.145168 4.566462 6.340630 0.976646 2.465611 39 H 6.426973 4.495221 4.501525 2.331780 3.832905 40 H 6.972899 2.577328 2.611570 5.841835 5.044319 41 H 8.347080 5.199730 2.601008 4.762145 5.369177 42 H 5.780785 3.093187 5.749176 4.832932 2.128633 43 H 2.449400 6.824888 11.106589 6.073525 6.613365 44 H 7.958274 6.126308 6.627499 4.578610 3.128740 45 H 4.435313 8.713663 12.651276 6.959324 8.009142 46 H 4.893346 7.393263 10.047547 3.846617 5.986716 47 H 6.780769 10.862221 14.484346 8.413371 9.692509 48 H 7.109452 9.856411 12.292752 6.110993 8.123488 6 7 8 9 10 6 N 0.000000 7 N 5.117048 0.000000 8 N 6.985180 2.255322 0.000000 9 N 7.602970 10.708975 12.824991 0.000000 10 C 3.191191 2.945110 4.383095 10.308055 0.000000 11 C 2.483680 4.438998 5.825805 10.025336 1.556551 12 C 3.571872 2.419616 3.596777 10.385141 1.549792 13 C 4.631422 3.311419 4.125840 11.733434 1.531781 14 C 3.005307 5.365019 6.865234 10.069491 2.546780 15 C 1.297568 4.891382 6.464189 8.861623 2.529189 16 C 5.501102 4.152254 4.297838 12.858910 2.570165 17 C 5.440791 3.592190 4.418239 12.085030 2.544930 18 C 1.375824 5.982559 7.793647 6.859204 4.382380 19 C 6.832218 5.042112 4.744791 14.146633 3.860735 20 C 6.783140 4.579431 4.853510 13.434331 3.840033 21 C 6.065423 2.199277 1.324117 12.360753 3.507281 22 C 2.314956 6.420920 7.943066 7.768020 4.753066 23 C 7.360812 5.196056 4.986826 14.384264 4.326840 24 C 2.448983 6.709297 8.678293 5.391740 5.484770 25 C 6.430917 1.323533 1.353615 11.832925 4.039373 26 C 3.734763 7.909828 9.799187 4.832231 6.781704 27 C 2.828005 6.495699 8.631854 4.832480 5.530430 28 C 4.870183 8.771802 10.742990 3.509818 7.876692 29 C 4.212114 7.515812 9.685667 3.509869 6.824009 30 C 5.063484 8.598199 10.693638 2.592090 7.897692 31 C 6.457880 9.732838 11.845645 1.163535 9.213923 32 H 3.327939 4.925409 5.933544 10.929997 2.141520 33 H 2.999287 2.717540 4.209053 9.418403 2.165571 34 H 4.022733 3.298842 3.917529 11.048323 2.202771 35 H 2.764374 5.292316 7.051413 9.268756 2.819080 36 H 4.039512 5.460189 6.747537 11.021569 2.763150 37 H 3.252158 6.374537 7.830156 10.137814 3.497059 38 H 3.752347 1.945283 4.033723 9.615210 1.929745 39 H 5.199039 3.496123 4.751789 11.357859 2.709179 40 H 7.576642 5.867181 5.274224 15.005307 4.724261 41 H 7.518818 5.168794 5.456926 13.820747 4.711589 42 H 6.403042 3.227062 2.154179 12.973115 3.908245 43 H 3.358837 7.255799 8.682536 7.738173 5.766166 44 H 7.142369 2.102567 2.149672 12.020044 4.873403 45 H 4.093859 8.330782 10.071746 5.636195 7.082060 46 H 2.452293 5.728020 7.917226 5.653431 4.738465 47 H 5.836963 9.733122 11.645956 3.491049 8.862078 48 H 4.845912 7.644477 9.863635 3.491083 7.148682 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060895 0.000000 15 C 1.502808 2.892027 3.854868 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827792 4.486793 17 C 3.560862 3.635364 1.395886 3.611263 4.890553 18 C 3.665174 4.403990 5.861181 4.277687 2.217225 19 C 4.445692 4.370796 2.449857 4.851631 5.829162 20 C 4.740687 4.792128 2.440265 4.674930 6.151900 21 C 4.803756 2.523866 3.402058 5.991563 5.401023 22 C 3.912916 4.503721 6.154438 4.781116 2.437232 23 C 5.074299 5.062673 2.795197 5.183403 6.522050 24 C 4.924530 5.527604 6.982573 5.318036 3.578027 25 C 5.570235 3.465695 4.006467 6.469734 6.135879 26 C 6.153960 6.680173 8.288254 6.583070 4.722115 27 C 5.200638 5.763020 6.971254 5.365776 4.115762 28 C 7.344213 7.806958 9.382599 7.655722 5.970263 29 C 6.562248 7.035169 8.236688 6.632474 5.501280 30 C 7.522310 7.964422 9.362816 7.679860 6.298498 31 C 8.895473 9.287142 10.656586 8.982937 7.708695 32 H 1.094783 2.806550 2.638639 2.154765 2.114111 33 H 2.845087 1.092472 3.455590 4.187977 2.617988 34 H 2.745414 1.088793 2.861042 4.219342 3.076897 35 H 2.163962 4.187654 3.522283 1.090995 2.739823 36 H 2.169374 4.235438 2.686740 1.093193 3.442199 37 H 2.165092 4.704681 4.007922 1.093087 2.733406 38 H 3.225330 2.418228 2.703101 3.786056 3.728875 39 H 3.745912 3.881397 2.131157 3.614595 4.907355 40 H 5.161783 5.049963 3.426966 5.636455 6.479495 41 H 5.623864 5.704643 3.426534 5.379735 7.006989 42 H 4.969410 2.862400 3.711518 6.238389 5.568259 43 H 4.949662 5.364073 7.153253 5.830694 3.498206 44 H 6.419489 4.448443 4.798524 7.183221 6.978369 45 H 6.339647 6.867048 8.569993 6.883375 4.849155 46 H 4.546925 5.148261 6.111346 4.615961 3.708979 47 H 8.285550 8.718871 10.374729 8.627695 6.868256 48 H 7.027537 7.462786 8.476352 6.967885 6.135382 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620440 6.751668 0.000000 19 C 1.385825 2.786133 7.983542 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439794 4.090480 6.840304 4.147258 4.709981 22 C 6.648505 7.243156 1.373373 8.011344 8.523835 23 C 2.370383 2.387635 8.613828 1.388700 1.387839 24 C 7.880877 7.709710 1.467739 9.232348 9.085537 25 C 4.602853 4.080718 7.279524 5.198141 4.728732 26 C 9.106613 9.076538 2.508201 10.473382 10.449398 27 C 8.053421 7.460773 2.478558 9.350506 8.835490 28 C 10.292958 10.057099 3.777476 11.649483 11.440002 29 C 9.369710 8.619468 3.758539 10.646531 9.979851 30 C 10.414126 9.856157 4.267154 11.731506 11.230772 31 C 11.753712 11.065001 5.695683 13.054159 12.426687 32 H 2.755102 3.856963 4.315350 3.989151 4.830246 33 H 4.123337 4.468702 3.612738 5.446804 5.718627 34 H 2.909168 4.161243 4.713611 4.189131 5.156045 35 H 4.550920 3.809536 4.075188 5.572612 4.968506 36 H 3.362236 2.986495 5.339827 4.149044 3.837181 37 H 4.552828 4.616813 4.323550 5.521911 5.572781 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355141 1.084345 6.524326 3.870426 2.149189 40 H 2.154289 3.869942 8.651536 1.083857 3.414797 41 H 3.846536 2.167049 8.857363 3.404489 1.084607 42 H 3.347964 4.591130 7.109862 3.980628 5.090042 43 H 7.567308 8.279008 2.219687 8.921907 9.548428 44 H 5.483620 4.605686 7.994916 5.958341 5.140057 45 H 9.245784 9.484207 2.740926 10.618020 10.833710 46 H 7.274576 6.487998 2.666023 8.525460 7.850856 47 H 11.234321 11.094270 4.655301 12.600675 12.476550 48 H 9.697000 8.688888 4.628180 10.915245 10.011792 21 22 23 24 25 21 C 0.000000 22 C 6.853982 0.000000 23 C 4.711893 8.835076 0.000000 24 C 7.860179 2.536349 9.745355 0.000000 25 C 2.089819 7.649746 5.229715 8.000252 0.000000 26 C 8.956383 3.029934 11.059105 1.403614 9.169584 27 C 7.983118 3.768193 9.669886 1.403619 7.768497 28 C 10.003405 4.411563 12.148238 2.425141 10.004778 29 C 9.138971 4.951278 10.892414 2.426002 8.732963 30 C 10.088557 5.212549 12.075852 2.799651 9.808863 31 C 11.323895 6.617402 13.335197 4.228206 10.894716 32 H 4.797844 4.233772 4.857105 5.688929 5.924604 33 H 3.247296 3.775274 6.101369 4.631227 3.889945 34 H 2.645779 4.497508 5.139778 5.981679 4.132600 35 H 6.304801 4.871530 5.719368 4.864122 6.452124 36 H 5.961842 5.803184 4.322956 6.375276 6.415485 37 H 6.876182 4.697761 5.948908 5.370415 7.496878 38 H 3.671118 5.579701 5.075996 5.536517 3.129239 39 H 4.554462 7.206531 3.375028 7.309972 4.103390 40 H 4.637616 8.530733 2.164087 9.965430 5.932720 41 H 5.520021 9.390064 2.146722 9.746111 5.204142 42 H 1.080769 6.922509 4.803405 8.247741 3.149717 43 H 7.584388 1.081201 9.807965 2.945853 8.443417 44 H 3.135163 8.478644 5.778292 8.578852 1.081215 45 H 9.135393 2.738640 11.322595 2.164555 9.573084 46 H 7.325057 4.028994 8.748640 2.148144 7.001220 47 H 10.886284 5.076644 13.148504 3.409853 10.947120 48 H 9.441270 5.892839 11.027362 3.411068 8.806415 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810331 6.134396 8.076452 7.512758 8.386290 33 H 5.731793 4.911045 6.825693 6.150292 7.008181 34 H 7.024730 6.428038 8.244544 7.740903 8.563093 35 H 6.187772 4.660817 7.125643 5.841451 6.979760 36 H 7.661129 6.340346 8.715502 7.574379 8.680350 37 H 6.510393 5.573820 7.606922 6.818085 7.743799 38 H 6.874860 5.163804 7.721990 6.239815 7.448439 39 H 8.704062 6.881569 9.575424 7.946318 9.241483 40 H 11.149968 10.190620 12.375466 11.514689 12.545628 41 H 11.133065 9.363933 12.047895 10.426388 11.729322 42 H 9.279288 8.531067 10.408242 9.744867 10.622467 43 H 2.927582 4.311142 4.259460 5.312237 5.292632 44 H 9.750859 8.196741 10.477766 9.042715 10.155884 45 H 1.085283 3.406921 2.133554 3.878254 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785038 0.000000 33 H 8.323047 3.301018 0.000000 34 H 9.926037 2.578045 1.778475 0.000000 35 H 8.219018 3.061664 4.289491 4.727677 0.000000 36 H 9.955261 2.501203 4.743092 4.520062 1.775665 37 H 9.049664 2.483879 4.905979 4.855764 1.774301 38 H 8.613622 4.033235 2.566672 3.473943 3.486924 39 H 10.381232 4.310300 4.507692 4.621309 3.490966 40 H 13.895274 4.521077 6.125992 4.662535 6.452682 41 H 12.859435 5.808497 6.569964 6.159499 5.525946 42 H 11.905628 4.726896 3.641063 2.544243 6.711927 43 H 6.626657 5.172335 4.590754 5.262999 5.934248 44 H 11.147412 6.857701 4.779904 5.184215 7.047455 45 H 4.583085 6.842660 5.943484 7.047655 6.647602 46 H 4.597651 5.563021 4.412844 5.915775 3.817498 47 H 2.673696 8.957245 7.720616 9.090490 8.141758 48 H 2.673387 8.041584 6.636937 8.267055 6.066407 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983402 4.821881 0.000000 39 H 3.133828 4.672215 2.394669 0.000000 40 H 4.961206 6.180785 6.006825 4.954205 0.000000 41 H 4.505162 6.274351 4.731615 2.501101 4.303187 42 H 6.195802 7.016086 4.496714 5.224894 4.234246 43 H 6.849197 5.674906 6.556678 8.261233 9.376031 44 H 7.091666 8.242645 3.647985 4.460060 6.724186 45 H 7.970132 6.712343 7.409582 9.223230 11.207134 46 H 5.513680 4.974445 4.242843 5.854029 9.416251 47 H 9.700408 8.515545 8.757531 10.637820 13.290355 48 H 7.821881 7.237665 6.324720 7.910415 11.839935 41 42 43 44 45 41 H 0.000000 42 H 5.989801 0.000000 43 H 10.432957 7.587127 0.000000 44 H 5.409295 4.166864 9.274837 0.000000 45 H 11.589696 9.337804 2.281265 10.236723 0.000000 46 H 8.334646 7.935634 4.777571 7.400948 4.298872 47 H 13.105054 11.246534 4.716193 11.429268 2.459457 48 H 10.351873 10.136255 6.332076 8.995843 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628044 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1772574723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1229985830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1854. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3181. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 264 162. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001246 -0.000001737 -0.000001399 2 9 0.000000838 -0.000001200 0.000000997 3 9 -0.000000668 0.000000885 0.000002690 4 8 -0.000000557 0.000000780 0.000000580 5 7 0.000000465 -0.000000558 0.000002244 6 7 0.000000151 -0.000000158 -0.000001371 7 7 -0.000000249 0.000000191 0.000002702 8 7 0.000000285 -0.000000395 0.000003979 9 7 -0.000000816 0.000001237 -0.000003391 10 6 -0.000000020 0.000000049 0.000000575 11 6 0.000000184 -0.000000219 -0.000000574 12 6 0.000000485 -0.000000723 0.000001189 13 6 -0.000000182 0.000000261 0.000001152 14 6 -0.000000381 0.000000553 -0.000001258 15 6 0.000000450 -0.000000618 -0.000001147 16 6 0.000000249 -0.000000381 0.000001419 17 6 -0.000000848 0.000001116 0.000001446 18 6 0.000000541 -0.000000694 -0.000001831 19 6 0.000000078 -0.000000174 0.000001851 20 6 -0.000000991 0.000001334 0.000002019 21 6 0.000000574 -0.000000918 0.000003194 22 6 0.000001168 -0.000001559 -0.000001968 23 6 -0.000000518 0.000000694 0.000002145 24 6 0.000000203 -0.000000304 -0.000002195 25 6 -0.000000212 0.000000175 0.000003754 26 6 0.000000581 -0.000000771 -0.000002805 27 6 -0.000000385 0.000000575 -0.000001891 28 6 0.000000318 -0.000000392 -0.000003084 29 6 -0.000000706 0.000000975 -0.000002224 30 6 -0.000000314 0.000000486 -0.000002795 31 6 -0.000000527 0.000000910 -0.000003166 32 1 0.000000524 -0.000000732 -0.000000581 33 1 0.000000558 -0.000000810 0.000000882 34 1 0.000000935 -0.000001358 0.000001124 35 1 -0.000000733 0.000001075 -0.000001323 36 1 -0.000000591 0.000000838 -0.000000895 37 1 -0.000000219 0.000000357 -0.000002082 38 1 -0.000000604 0.000000808 0.000001293 39 1 -0.000001166 0.000001610 0.000001341 40 1 0.000000451 -0.000000682 0.000002001 41 1 -0.000001456 0.000002000 0.000002289 42 1 0.000001011 -0.000001538 0.000003138 43 1 0.000001534 -0.000002112 -0.000002214 44 1 -0.000000582 0.000000708 0.000004246 45 1 0.000001071 -0.000001435 -0.000003047 46 1 -0.000000634 0.000000939 -0.000001435 47 1 0.000000589 -0.000000742 -0.000003581 48 1 -0.000001135 0.000001652 -0.000001995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004246 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000016 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= -1.82D-11 DEPred=-4.96D-11 R= 3.67D-01 Trust test= 3.67D-01 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-3.23039716D-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= 1.87190243D-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 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 -0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 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2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12642 D87 3.13051 -0.00000 0.00000 -0.00000 -0.00000 3.13051 D88 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96777 0.00000 0.00000 0.00001 0.00001 -2.96776 D90 0.17586 0.00000 0.00000 0.00001 0.00001 0.17587 D91 0.18838 0.00000 0.00000 0.00001 0.00001 0.18839 D92 -2.95118 0.00000 0.00000 0.00001 0.00001 -2.95117 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13173 0.00000 0.00000 0.00000 0.00000 -3.13173 D102 0.02244 0.00000 0.00000 0.00000 0.00000 0.02244 D103 0.00783 0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.628390D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761838 -1.632932 2.627159 2 9 0 -3.562640 -1.018295 1.751375 3 9 0 -6.953620 -0.906251 -1.480878 4 8 0 -0.769909 0.275700 -1.203497 5 7 0 -2.138930 1.986192 0.764068 6 7 0 1.556362 -1.068371 0.257617 7 7 0 -1.855374 2.696712 -0.349268 8 7 0 -3.726538 3.486163 0.631542 9 7 0 8.613714 0.927789 -1.745949 10 6 0 -1.497853 -0.216115 -0.101704 11 6 0 -0.873062 -1.582483 0.305145 12 6 0 -1.381961 0.793745 1.068172 13 6 0 -2.971753 -0.418651 -0.466330 14 6 0 -0.802275 -2.536197 -0.888773 15 6 0 0.489346 -1.405880 0.914313 16 6 0 -3.934341 -0.803526 0.467704 17 6 0 -3.417784 -0.208118 -1.772174 18 6 0 2.655955 -0.964156 1.077937 19 6 0 -5.274488 -0.974043 0.158769 20 6 0 -4.752336 -0.368046 -2.134219 21 6 0 -3.261068 2.458895 1.325333 22 6 0 2.411909 -1.233594 2.402323 23 6 0 -5.660342 -0.748617 -1.156064 24 6 0 3.943098 -0.572114 0.491572 25 6 0 -2.836250 3.584665 -0.383327 26 6 0 5.139614 -0.645053 1.221752 27 6 0 3.982971 -0.109271 -0.832941 28 6 0 6.342530 -0.258833 0.652482 29 6 0 5.180502 0.278108 -1.414062 30 6 0 6.367931 0.206285 -0.671324 31 6 0 7.605665 0.603763 -1.263604 32 1 0 -1.531024 -2.008845 1.069246 33 1 0 -0.331469 1.063781 1.198724 34 1 0 -1.765584 0.383498 2.000910 35 1 0 -0.133811 -2.135213 -1.652080 36 1 0 -1.794025 -2.674822 -1.327278 37 1 0 -0.424462 -3.511215 -0.570284 38 1 0 -0.985478 1.225343 -1.277964 39 1 0 -2.686378 0.083308 -2.517775 40 1 0 -5.988713 -1.269643 0.918539 41 1 0 -5.088777 -0.202661 -3.151975 42 1 0 -3.687177 2.036032 2.224042 43 1 0 3.095208 -1.209238 3.239881 44 1 0 -2.900711 4.328097 -1.165746 45 1 0 5.137246 -1.017468 2.241135 46 1 0 3.057522 -0.055937 -1.396242 47 1 0 7.264159 -0.319591 1.222244 48 1 0 5.204162 0.637921 -2.437748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454872 0.000000 3 F 8.771107 4.686017 0.000000 4 O 4.545662 4.266737 6.301763 0.000000 5 N 4.998361 3.468238 6.048739 2.944710 0.000000 6 N 2.562172 5.332729 8.687257 3.058254 4.820999 7 N 5.869815 4.596601 6.344604 2.787336 1.350837 8 N 7.094585 4.644463 5.845483 4.734564 2.188144 9 N 9.345230 12.817259 15.677240 9.421882 11.092329 10 C 3.815792 2.888034 5.669550 1.409160 2.451672 11 C 2.840280 3.105434 6.373410 2.395722 3.814246 12 C 3.593754 2.916439 6.358539 2.409037 1.444788 13 C 4.998384 2.372116 4.137913 2.423562 2.826791 14 C 3.952735 4.110234 6.391115 2.829640 4.997052 15 C 1.749183 4.155658 7.834814 2.983045 4.293782 16 C 5.235003 1.353551 3.594936 3.737816 3.330745 17 C 6.233254 3.618393 3.615851 2.751129 3.589288 18 C 2.536736 6.255189 9.944587 4.298689 5.638616 19 C 6.554717 2.338541 2.347876 4.869174 4.354435 20 C 7.394374 4.115342 2.358425 4.140093 4.557675 21 C 5.884010 3.516150 5.730093 4.167397 1.340768 22 C 1.712529 6.013761 10.143940 5.040225 5.810425 23 C 7.505943 3.595314 1.342728 4.996780 4.854527 24 C 3.975737 7.623798 11.078839 5.079812 6.603806 25 C 7.016593 5.125606 6.190774 3.986439 2.087555 26 C 4.702765 8.726342 12.394302 6.453843 7.753072 27 C 4.966843 8.027532 10.984717 4.782822 6.664764 28 C 6.077139 9.994836 13.481764 7.370019 8.774266 29 C 6.285549 9.388461 12.191968 5.954136 7.825336 30 C 6.759510 10.294917 13.392416 7.157988 8.808808 31 C 8.184058 11.681276 14.638993 8.382212 10.048865 32 H 2.797430 2.360923 6.092897 3.311163 4.052531 33 H 3.241605 3.883417 7.410409 2.565924 2.075255 34 H 3.293333 2.292750 6.379813 3.357263 2.058590 35 H 4.400722 4.958617 6.931771 2.533446 5.181144 36 H 4.822400 3.917931 5.456451 3.125654 5.120327 37 H 3.893442 4.631729 7.088365 3.854999 5.911124 38 H 5.145175 4.566462 6.340630 0.976647 2.465611 39 H 6.426976 4.495221 4.501526 2.331779 3.832906 40 H 6.972898 2.577328 2.611570 5.841835 5.044319 41 H 8.347081 5.199730 2.601008 4.762144 5.369178 42 H 5.780790 3.093192 5.749183 4.832934 2.128633 43 H 2.449400 6.824885 11.106589 6.073531 6.613367 44 H 7.958282 6.126309 6.627502 4.578610 3.128740 45 H 4.435313 8.713661 12.651276 6.959328 8.009147 46 H 4.893346 7.393252 10.047545 3.846604 5.986681 47 H 6.780769 10.862217 14.484346 8.413373 9.692504 48 H 7.109451 9.856401 12.292751 6.110982 8.123451 6 7 8 9 10 6 N 0.000000 7 N 5.117040 0.000000 8 N 6.985172 2.255322 0.000000 9 N 7.602970 10.708950 12.824959 0.000000 10 C 3.191188 2.945109 4.383097 10.308048 0.000000 11 C 2.483680 4.438998 5.825807 10.025336 1.556551 12 C 3.571864 2.419616 3.596777 10.385122 1.549792 13 C 4.631420 3.311419 4.125845 11.733430 1.531781 14 C 3.005311 5.365018 6.865237 10.069499 2.546780 15 C 1.297568 4.891381 6.464188 8.861623 2.529189 16 C 5.501100 4.152254 4.297843 12.858904 2.570165 17 C 5.440791 3.592189 4.418245 12.085029 2.544930 18 C 1.375824 5.982554 7.793640 6.859204 4.382379 19 C 6.832216 5.042111 4.744797 14.146628 3.860735 20 C 6.783141 4.579430 4.853517 13.434330 3.840033 21 C 6.065414 2.199277 1.324118 12.360724 3.507283 22 C 2.314956 6.420923 7.943066 7.768019 4.753068 23 C 7.360812 5.196056 4.986832 14.384262 4.326840 24 C 2.448983 6.709286 8.678279 5.391740 5.484767 25 C 6.430909 1.323533 1.353615 11.832896 4.039374 26 C 3.734763 7.909826 9.799181 4.832231 6.781703 27 C 2.828007 6.495672 8.631824 4.832480 5.530421 28 C 4.870182 8.771794 10.742977 3.509818 7.876689 29 C 4.212115 7.515782 9.685633 3.509869 6.824000 30 C 5.063484 8.598179 10.693613 2.592090 7.897686 31 C 6.457880 9.732815 11.845616 1.163535 9.213916 32 H 3.327939 4.925409 5.933547 10.929998 2.141520 33 H 2.999276 2.717541 4.209053 9.418381 2.165571 34 H 4.022725 3.298842 3.917529 11.048305 2.202771 35 H 2.764377 5.292315 7.051417 9.268764 2.819081 36 H 4.039514 5.460188 6.747542 11.021576 2.763149 37 H 3.252164 6.374537 7.830159 10.137829 3.497059 38 H 3.752343 1.945281 4.033724 9.615198 1.929745 39 H 5.199039 3.496122 4.751794 11.357859 2.709178 40 H 7.576641 5.867180 5.274230 15.005302 4.724261 41 H 7.518819 5.168794 5.456933 13.820749 4.711589 42 H 6.403034 3.227062 2.154179 12.973086 3.908248 43 H 3.358837 7.255804 8.682537 7.738171 5.766168 44 H 7.142361 2.102566 2.149672 12.020013 4.873403 45 H 4.093857 8.330789 10.071750 5.636195 7.082062 46 H 2.452296 5.727982 7.917187 5.653431 4.738453 47 H 5.836962 9.733119 11.645948 3.491050 8.862077 48 H 4.845913 7.644437 9.863591 3.491082 7.148670 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060897 0.000000 15 C 1.502808 2.892025 3.854867 2.489382 0.000000 16 C 3.163010 3.070257 1.395394 3.827795 4.486792 17 C 3.560862 3.635364 1.395886 3.611265 4.890554 18 C 3.665174 4.403984 5.861180 4.277688 2.217225 19 C 4.445692 4.370796 2.449857 4.851635 5.829161 20 C 4.740688 4.792128 2.440265 4.674932 6.151901 21 C 4.803758 2.523866 3.402063 5.991566 5.401021 22 C 3.912916 4.503722 6.154438 4.781115 2.437232 23 C 5.074300 5.062672 2.795197 5.183406 6.522049 24 C 4.924530 5.527594 6.982570 5.318039 3.578027 25 C 5.570235 3.465695 4.006469 6.469736 6.135878 26 C 6.153959 6.680169 8.288254 6.583068 4.722114 27 C 5.200639 5.762999 6.971248 5.365787 4.115763 28 C 7.344212 7.806951 9.382598 7.655723 5.970262 29 C 6.562249 7.035147 8.236682 6.632486 5.501281 30 C 7.522310 7.964407 9.362812 7.679866 6.298498 31 C 8.895473 9.287125 10.656582 8.982945 7.708695 32 H 1.094783 2.806551 2.638638 2.154765 2.114111 33 H 2.845086 1.092472 3.455590 4.187975 2.617986 34 H 2.745414 1.088793 2.861041 4.219342 3.076894 35 H 2.163962 4.187653 3.522286 1.090995 2.739822 36 H 2.169374 4.235438 2.686742 1.093193 3.442199 37 H 2.165093 4.704681 4.007923 1.093087 2.733406 38 H 3.225331 2.418228 2.703101 3.786056 3.728877 39 H 3.745912 3.881397 2.131157 3.614595 4.907356 40 H 5.161784 5.049963 3.426966 5.636459 6.479493 41 H 5.623864 5.704643 3.426534 5.379737 7.006989 42 H 4.969413 2.862401 3.711523 6.238393 5.568258 43 H 4.949662 5.364075 7.153254 5.830693 3.498206 44 H 6.419489 4.448443 4.798526 7.183222 6.978369 45 H 6.339645 6.867051 8.569994 6.883369 4.849153 46 H 4.546927 5.148233 6.111338 4.615978 3.708981 47 H 8.285549 8.718867 10.374728 8.627694 6.868255 48 H 7.027539 7.462759 8.476344 6.967901 6.135383 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620438 6.751669 0.000000 19 C 1.385825 2.786133 7.983539 0.000000 20 C 2.762021 1.392007 8.096670 2.428512 0.000000 21 C 3.439799 4.090485 6.840296 4.147263 4.709987 22 C 6.648503 7.243158 1.373373 8.011342 8.523836 23 C 2.370383 2.387635 8.613827 1.388700 1.387839 24 C 7.880874 7.709710 1.467739 9.232346 9.085538 25 C 4.602856 4.080721 7.279518 5.198143 4.728735 26 C 9.106611 9.076539 2.508201 10.473380 10.449399 27 C 8.053415 7.460771 2.478558 9.350501 8.835489 28 C 10.292955 10.057100 3.777476 11.649480 11.440003 29 C 9.369704 8.619465 3.758539 10.646526 9.979850 30 C 10.414121 9.856156 4.267154 11.731502 11.230772 31 C 11.753707 11.064999 5.695683 13.054155 12.426687 32 H 2.755101 3.856961 4.315350 3.989149 4.830244 33 H 4.123337 4.468702 3.612730 5.446803 5.718627 34 H 2.909167 4.161242 4.713604 4.189130 5.156045 35 H 4.550924 3.809540 4.075188 5.572617 4.968512 36 H 3.362241 2.986495 5.339828 4.149049 3.837183 37 H 4.552829 4.616814 4.323553 5.521913 5.572782 38 H 3.982394 2.866211 4.858416 5.029623 4.178670 39 H 3.355141 1.084345 6.524328 3.870426 2.149190 40 H 2.154289 3.869942 8.651533 1.083857 3.414797 41 H 3.846536 2.167049 8.857365 3.404489 1.084607 42 H 3.347970 4.591136 7.109853 3.980635 5.090049 43 H 7.567307 8.279010 2.219687 8.921905 9.548429 44 H 5.483622 4.605689 7.994911 5.958343 5.140060 45 H 9.245784 9.484209 2.740926 10.618019 10.833711 46 H 7.274568 6.487994 2.666023 8.525455 7.850854 47 H 11.234319 11.094272 4.655301 12.600673 12.476552 48 H 9.696992 8.688885 4.628180 10.915239 10.011790 21 22 23 24 25 21 C 0.000000 22 C 6.853981 0.000000 23 C 4.711898 8.835075 0.000000 24 C 7.860164 2.536349 9.745354 0.000000 25 C 2.089819 7.649748 5.229719 8.000239 0.000000 26 C 8.956376 3.029934 11.059104 1.403614 9.169580 27 C 7.983090 3.768191 9.669884 1.403619 7.768468 28 C 10.003393 4.411562 12.148237 2.425141 10.004768 29 C 9.138940 4.951277 10.892412 2.426002 8.732930 30 C 10.088533 5.212549 12.075850 2.799651 9.808840 31 C 11.323868 6.617401 13.335195 4.228206 10.894689 32 H 4.797847 4.233772 4.857103 5.688929 5.924605 33 H 3.247295 3.775275 6.101369 4.631214 3.889945 34 H 2.645779 4.497507 5.139777 5.981668 4.132600 35 H 6.304804 4.871528 5.719373 4.864125 6.452125 36 H 5.961846 5.803184 4.322960 6.375279 6.415486 37 H 6.876184 4.697759 5.948910 5.370422 7.496879 38 H 3.671119 5.579706 5.075996 5.536513 3.129239 39 H 4.554466 7.206534 3.375028 7.309973 4.103393 40 H 4.637621 8.530731 2.164087 9.965427 5.932722 41 H 5.520026 9.390066 2.146722 9.746112 5.204146 42 H 1.080769 6.922506 4.803412 8.247726 3.149717 43 H 7.584388 1.081201 9.807965 2.945852 8.443420 44 H 3.135163 8.478647 5.778295 8.578840 1.081215 45 H 9.135396 2.738641 11.322594 2.164555 9.573091 46 H 7.325021 4.028993 8.748637 2.148144 7.001181 47 H 10.886276 5.076644 13.148503 3.409852 10.947116 48 H 9.441231 5.892837 11.027359 3.411068 8.806371 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792198 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717249 3.717230 2.451727 2.451551 1.428555 32 H 6.810330 6.134397 8.076452 7.512759 8.386290 33 H 5.731788 4.911019 6.825683 6.150265 7.008162 34 H 7.024725 6.428018 8.244536 7.740882 8.563078 35 H 6.187770 4.660828 7.125643 5.841463 6.979766 36 H 7.661127 6.340356 8.715503 7.574389 8.680356 37 H 6.510393 5.573839 7.606926 6.818105 7.743811 38 H 6.874861 5.163790 7.721988 6.239799 7.448430 39 H 8.704064 6.881568 9.575426 7.946316 9.241484 40 H 11.149965 10.190615 12.375463 11.514684 12.545624 41 H 11.133067 9.363934 12.047898 10.426389 11.729323 42 H 9.279280 8.531040 10.408229 9.744837 10.622444 43 H 2.927583 4.311139 4.259460 5.312234 5.292630 44 H 9.750856 8.196711 10.477757 9.042681 10.155861 45 H 1.085283 3.406921 2.133554 3.878254 3.390365 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877398 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323027 3.301019 0.000000 34 H 9.926020 2.578046 1.778475 0.000000 35 H 8.219026 3.061664 4.289488 4.727676 0.000000 36 H 9.955267 2.501204 4.743090 4.520063 1.775665 37 H 9.049678 2.483878 4.905978 4.855763 1.774301 38 H 8.613611 4.033235 2.566673 3.473943 3.486924 39 H 10.381232 4.310298 4.507692 4.621308 3.490969 40 H 13.895269 4.521076 6.125992 4.662534 6.452687 41 H 12.859437 5.808495 6.569965 6.159498 5.525951 42 H 11.905602 4.726900 3.641061 2.544244 6.711931 43 H 6.626655 5.172335 4.590758 5.263000 5.934246 44 H 11.147384 6.857702 4.779904 5.184215 7.047456 45 H 4.583086 6.842658 5.943489 7.047658 6.647594 46 H 4.597651 5.563024 4.412809 5.915750 3.817518 47 H 2.673696 8.957244 7.720611 9.090485 8.141755 48 H 2.673387 8.041586 6.636904 8.267030 6.066424 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983400 4.821881 0.000000 39 H 3.133826 4.672215 2.394669 0.000000 40 H 4.961212 6.180787 6.006825 4.954205 0.000000 41 H 4.505163 6.274353 4.731615 2.501101 4.303187 42 H 6.195809 7.016090 4.496715 5.224898 4.234253 43 H 6.849196 5.674903 6.556684 8.261236 9.376028 44 H 7.091666 8.242646 3.647985 4.460062 6.724188 45 H 7.970126 6.712335 7.409588 9.223233 11.207132 46 H 5.513695 4.974471 4.242820 5.854026 9.416245 47 H 9.700406 8.515545 8.757532 10.637823 13.290352 48 H 7.821895 7.237690 6.324698 7.910412 11.839929 41 42 43 44 45 41 H 0.000000 42 H 5.989807 0.000000 43 H 10.432959 7.587125 0.000000 44 H 5.409299 4.166864 9.274841 0.000000 45 H 11.589698 9.337805 2.281268 10.236731 0.000000 46 H 8.334646 7.935601 4.777568 7.400908 4.298872 47 H 13.105056 11.246525 4.716193 11.429265 2.459457 48 H 10.351874 10.136218 6.332073 8.995796 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0628045 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1774167117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1231578380 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1604 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2826 2635. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001300 -0.000001707 -0.000001304 2 9 0.000000856 -0.000001210 0.000001054 3 9 -0.000000684 0.000000886 0.000002672 4 8 -0.000000512 0.000000769 0.000000636 5 7 0.000000191 -0.000000463 0.000002493 6 7 0.000000125 -0.000000174 -0.000001440 7 7 -0.000000108 0.000000190 0.000002659 8 7 0.000000280 -0.000000635 0.000004218 9 7 -0.000000850 0.000001205 -0.000003374 10 6 -0.000000131 0.000000070 0.000000505 11 6 0.000000138 -0.000000300 -0.000000650 12 6 0.000000498 -0.000000769 0.000001210 13 6 -0.000000281 0.000000218 0.000001219 14 6 -0.000000391 0.000000614 -0.000001249 15 6 0.000000475 -0.000000609 -0.000001199 16 6 0.000000265 -0.000000315 0.000001137 17 6 -0.000000730 0.000001108 0.000001591 18 6 0.000000568 -0.000000669 -0.000001840 19 6 0.000000129 -0.000000178 0.000001867 20 6 -0.000000952 0.000001360 0.000001970 21 6 0.000000580 -0.000000928 0.000003130 22 6 0.000001095 -0.000001587 -0.000001911 23 6 -0.000000566 0.000000639 0.000002295 24 6 0.000000248 -0.000000285 -0.000002192 25 6 -0.000000183 0.000000300 0.000003567 26 6 0.000000530 -0.000000760 -0.000002792 27 6 -0.000000376 0.000000540 -0.000001862 28 6 0.000000328 -0.000000367 -0.000003088 29 6 -0.000000695 0.000000974 -0.000002264 30 6 -0.000000351 0.000000473 -0.000002778 31 6 -0.000000456 0.000000941 -0.000003199 32 1 0.000000537 -0.000000733 -0.000000574 33 1 0.000000580 -0.000000815 0.000000878 34 1 0.000000970 -0.000001320 0.000001103 35 1 -0.000000746 0.000001062 -0.000001311 36 1 -0.000000568 0.000000841 -0.000000882 37 1 -0.000000214 0.000000352 -0.000002082 38 1 -0.000000603 0.000000806 0.000001281 39 1 -0.000001197 0.000001615 0.000001324 40 1 0.000000453 -0.000000683 0.000001981 41 1 -0.000001472 0.000002009 0.000002255 42 1 0.000001081 -0.000001501 0.000003016 43 1 0.000001518 -0.000002121 -0.000002214 44 1 -0.000000587 0.000000746 0.000004215 45 1 0.000001083 -0.000001412 -0.000003058 46 1 -0.000000647 0.000000926 -0.000001447 47 1 0.000000599 -0.000000731 -0.000003577 48 1 -0.000001125 0.000001630 -0.000001990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004218 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000034 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= -1.46D-11 DEPred=-1.63D-12 R= 8.94D+00 Trust test= 8.94D+00 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-2.05805131D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 0.00000 0.00000 0.00000 0.00000 3.30548 R2 3.23621 -0.00000 0.00000 -0.00000 -0.00000 3.23621 R3 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R4 2.53739 0.00000 0.00000 -0.00000 -0.00000 2.53739 R5 2.66293 -0.00000 0.00000 -0.00000 -0.00000 2.66293 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73025 0.00000 0.00000 0.00000 0.00000 2.73025 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45205 0.00000 0.00000 -0.00000 -0.00000 2.45205 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50222 -0.00000 0.00000 -0.00000 -0.00000 2.50222 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94105 0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00000 -0.00000 1.94624 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89988 -0.00000 0.00000 -0.00000 -0.00000 1.89988 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89371 0.00000 0.00000 -0.00000 -0.00000 1.89371 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 A44 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09259 A78 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A84 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12651 0.00000 0.00000 0.00000 0.00000 -3.12651 D3 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12621 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85312 0.00000 0.00000 -0.00000 -0.00000 -2.85312 D6 -0.76855 -0.00000 0.00000 -0.00000 -0.00000 -0.76855 D7 1.34125 0.00000 0.00000 -0.00000 -0.00000 1.34125 D8 3.00616 -0.00000 0.00000 -0.00001 -0.00001 3.00616 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01163 -0.00000 0.00000 -0.00000 -0.00000 -1.01164 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0.00000 0.00000 3.13429 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.278637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632891 2.627163 2 9 0 -3.562647 -1.018317 1.751363 3 9 0 -6.953607 -0.906267 -1.480910 4 8 0 -0.769907 0.275732 -1.203475 5 7 0 -2.138957 1.986193 0.764098 6 7 0 1.556369 -1.068363 0.257616 7 7 0 -1.855397 2.696729 -0.349227 8 7 0 -3.726586 3.486140 0.631568 9 7 0 8.613737 0.927714 -1.745978 10 6 0 -1.497856 -0.216099 -0.101693 11 6 0 -0.873056 -1.582468 0.305144 12 6 0 -1.381978 0.793749 1.068194 13 6 0 -2.971750 -0.418644 -0.466331 14 6 0 -0.802264 -2.536170 -0.888782 15 6 0 0.489351 -1.405861 0.914314 16 6 0 -3.934342 -0.803537 0.467692 17 6 0 -3.417775 -0.208099 -1.772176 18 6 0 2.655961 -0.964139 1.077936 19 6 0 -5.274485 -0.974062 0.158747 20 6 0 -4.752323 -0.368035 -2.134231 21 6 0 -3.261110 2.458871 1.325353 22 6 0 2.411911 -1.233560 2.402325 23 6 0 -5.660333 -0.748625 -1.156086 24 6 0 3.943107 -0.572113 0.491568 25 6 0 -2.836287 3.584668 -0.383288 26 6 0 5.139616 -0.645010 1.221763 27 6 0 3.982990 -0.109329 -0.832965 28 6 0 6.342536 -0.258809 0.652486 29 6 0 5.180524 0.278031 -1.414093 30 6 0 6.367946 0.206248 -0.671341 31 6 0 7.605684 0.603705 -1.263627 32 1 0 -1.531015 -2.008840 1.069242 33 1 0 -0.331490 1.063793 1.198754 34 1 0 -1.765602 0.383490 2.000927 35 1 0 -0.133805 -2.135174 -1.652087 36 1 0 -1.794014 -2.674801 -1.327285 37 1 0 -0.424441 -3.511188 -0.570302 38 1 0 -0.985483 1.225375 -1.277934 39 1 0 -2.686368 0.083342 -2.517770 40 1 0 -5.988712 -1.269678 0.918509 41 1 0 -5.088760 -0.202641 -3.151987 42 1 0 -3.687224 2.035991 2.224052 43 1 0 3.095208 -1.209198 3.239885 44 1 0 -2.900749 4.328108 -1.165700 45 1 0 5.137242 -1.017376 2.241163 46 1 0 3.057546 -0.056027 -1.396278 47 1 0 7.264159 -0.319534 1.222260 48 1 0 5.204191 0.637797 -2.437796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545644 4.266736 6.301765 0.000000 5 N 4.998339 3.468236 6.048739 2.944710 0.000000 6 N 2.562172 5.332740 8.687257 3.058257 4.821023 7 N 5.869789 4.596601 6.344606 2.787338 1.350837 8 N 7.094564 4.644453 5.845465 4.734560 2.188144 9 N 9.345232 12.817283 15.677242 9.421897 11.092397 10 C 3.815779 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105434 6.373408 2.395721 3.814247 12 C 3.593733 2.916439 6.358540 2.409036 1.444788 13 C 4.998379 2.372116 4.137913 2.423563 2.826789 14 C 3.952746 4.110226 6.391105 2.829642 4.997052 15 C 1.749184 4.155663 7.834815 2.983038 4.293786 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233248 3.618393 3.615851 2.751131 3.589287 18 C 2.536737 6.255200 9.944589 4.298685 5.638634 19 C 6.554719 2.338541 2.347876 4.869175 4.354434 20 C 7.394371 4.115342 2.358425 4.140095 4.557673 21 C 5.883990 3.516140 5.730078 4.167393 1.340768 22 C 1.712529 6.013769 10.143942 5.040210 5.810421 23 C 7.505943 3.595314 1.342728 4.996781 4.854527 24 C 3.975737 7.623813 11.078840 5.079814 6.603840 25 C 7.016569 5.125602 6.190766 3.986438 2.087555 26 C 4.702765 8.726352 12.394303 6.453836 7.753084 27 C 4.966844 8.027556 10.984721 4.782842 6.664837 28 C 6.077140 9.994850 13.481765 7.370018 8.774292 29 C 6.285551 9.388486 12.191971 5.954158 7.825416 30 C 6.759512 10.294938 13.392418 7.157998 8.808864 31 C 8.184060 11.681299 14.638995 8.382225 10.048928 32 H 2.797434 2.360923 6.092901 3.311163 4.052529 33 H 3.241578 3.883418 7.410409 2.565921 2.075255 34 H 3.293315 2.292753 6.379816 3.357263 2.058590 35 H 4.400733 4.958609 6.931754 2.533446 5.181144 36 H 4.822408 3.917918 5.456438 3.125664 5.120325 37 H 3.893461 4.631725 7.088359 3.854999 5.911124 38 H 5.145153 4.566462 6.340631 0.976646 2.465612 39 H 6.426968 4.495221 4.501525 2.331782 3.832904 40 H 6.972902 2.577328 2.611570 5.841836 5.044319 41 H 8.347077 5.199730 2.601008 4.762146 5.369176 42 H 5.780774 3.093177 5.749163 4.832928 2.128632 43 H 2.449399 6.824893 11.106590 6.073514 6.613359 44 H 7.958258 6.126306 6.627495 4.578610 3.128740 45 H 4.435314 8.713666 12.651276 6.959315 8.009132 46 H 4.893347 7.393281 10.047550 3.846639 5.986779 47 H 6.780769 10.862227 14.484345 8.413367 9.692517 48 H 7.109454 9.856431 12.292755 6.111013 8.123553 6 7 8 9 10 6 N 0.000000 7 N 5.117062 0.000000 8 N 6.985195 2.255322 0.000000 9 N 7.602970 10.709019 12.825047 0.000000 10 C 3.191198 2.945111 4.383091 10.308069 0.000000 11 C 2.483680 4.439000 5.825802 10.025335 1.556552 12 C 3.571887 2.419616 3.596776 10.385173 1.549792 13 C 4.631425 3.311420 4.125832 11.733443 1.531780 14 C 3.005302 5.365020 6.865227 10.069476 2.546779 15 C 1.297568 4.891383 6.464190 8.861623 2.529188 16 C 5.501106 4.152256 4.297830 12.858920 2.570165 17 C 5.440792 3.592191 4.418229 12.085033 2.544930 18 C 1.375824 5.982567 7.793660 6.859205 4.382383 19 C 6.832221 5.042113 4.744782 14.146641 3.860734 20 C 6.783140 4.579432 4.853498 13.434331 3.840033 21 C 6.065438 2.199277 1.324117 12.360805 3.507277 22 C 2.314956 6.420913 7.943066 7.768022 4.753063 23 C 7.360813 5.196058 4.986814 14.384267 4.326840 24 C 2.448983 6.709315 8.678319 5.391741 5.484777 25 C 6.430931 1.323533 1.353615 11.832978 4.039372 26 C 3.734765 7.909832 9.799198 4.832231 6.781706 27 C 2.828003 6.495747 8.631907 4.832480 5.530445 28 C 4.870184 8.771815 10.743011 3.509818 7.876696 29 C 4.212112 7.515865 9.685727 3.509869 6.824025 30 C 5.063484 8.598234 10.693683 2.592090 7.897703 31 C 6.457879 9.732879 11.845697 1.163535 9.213935 32 H 3.327939 4.925409 5.933540 10.929995 2.141520 33 H 2.999306 2.717538 4.209055 9.418441 2.165570 34 H 4.022748 3.298842 3.917529 11.048355 2.202772 35 H 2.764370 5.292317 7.051406 9.268743 2.819079 36 H 4.039508 5.460192 6.747528 11.021556 2.763151 37 H 3.252146 6.374539 7.830150 10.137787 3.497059 38 H 3.752353 1.945285 4.033721 9.615231 1.929745 39 H 5.199039 3.496124 4.751780 11.357860 2.709179 40 H 7.576646 5.867182 5.274215 15.005317 4.724260 41 H 7.518817 5.168795 5.456914 13.820744 4.711589 42 H 6.403057 3.227062 2.154179 12.973166 3.908239 43 H 3.358837 7.255789 8.682534 7.738177 5.766162 44 H 7.142382 2.102567 2.149672 12.020099 4.873401 45 H 4.093862 8.330767 10.071737 5.636194 7.082057 46 H 2.452289 5.728088 7.917295 5.653432 4.738487 47 H 5.836964 9.733125 11.645968 3.491050 8.862080 48 H 4.845909 7.644548 9.863713 3.491083 7.148702 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060891 0.000000 15 C 1.502808 2.892030 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395393 3.827786 4.486795 17 C 3.560862 3.635363 1.395886 3.611260 4.890552 18 C 3.665174 4.404001 5.861183 4.277685 2.217225 19 C 4.445691 4.370796 2.449857 4.851625 5.829163 20 C 4.740687 4.792128 2.440265 4.674925 6.151899 21 C 4.803753 2.523866 3.402051 5.991557 5.401025 22 C 3.912916 4.503718 6.154436 4.781119 2.437232 23 C 5.074299 5.062673 2.795197 5.183396 6.522050 24 C 4.924530 5.527622 6.982577 5.318029 3.578027 25 C 5.570233 3.465695 4.006463 6.469732 6.135879 26 C 6.153962 6.680180 8.288255 6.583072 4.722116 27 C 5.200636 5.763058 6.971263 5.365755 4.115761 28 C 7.344214 7.806972 9.382602 7.655720 5.970263 29 C 6.562245 7.035208 8.236698 6.632453 5.501279 30 C 7.522310 7.964450 9.362823 7.679848 6.298498 31 C 8.895472 9.287173 10.656594 8.982924 7.708695 32 H 1.094783 2.806549 2.638641 2.154765 2.114112 33 H 2.845088 1.092472 3.455590 4.187979 2.617991 34 H 2.745416 1.088793 2.861044 4.219343 3.076901 35 H 2.163962 4.187655 3.522276 1.090995 2.739824 36 H 2.169373 4.235438 2.686736 1.093193 3.442199 37 H 2.165092 4.704682 4.007921 1.093087 2.733405 38 H 3.225330 2.418228 2.703101 3.786057 3.728872 39 H 3.745913 3.881397 2.131158 3.614594 4.907353 40 H 5.161782 5.049964 3.426966 5.636448 6.479497 41 H 5.623863 5.704643 3.426534 5.379731 7.006987 42 H 4.969405 2.862399 3.711508 6.238380 5.568262 43 H 4.949662 5.364069 7.153251 5.830697 3.498206 44 H 6.419488 4.448443 4.798522 7.183219 6.978369 45 H 6.339651 6.867041 8.569992 6.883387 4.849158 46 H 4.546921 5.148312 6.111359 4.615929 3.708977 47 H 8.285552 8.718878 10.374729 8.627697 6.868257 48 H 7.027533 7.462836 8.476365 6.967856 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620444 6.751667 0.000000 19 C 1.385825 2.786133 7.983545 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439786 4.090472 6.840318 4.147250 4.709972 22 C 6.648507 7.243153 1.373373 8.011346 8.523833 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880884 7.709710 1.467739 9.232353 9.085537 25 C 4.602850 4.080713 7.279534 5.198137 4.728726 26 C 9.106617 9.076536 2.508201 10.473385 10.449396 27 C 8.053432 7.460777 2.478558 9.350514 8.835492 28 C 10.292963 10.057098 3.777476 11.649487 11.440001 29 C 9.369722 8.619472 3.758539 10.646539 9.979853 30 C 10.414135 9.856159 4.267155 11.731513 11.230772 31 C 11.753722 11.065003 5.695684 13.054167 12.426688 32 H 2.755104 3.856966 4.315350 3.989152 4.830249 33 H 4.123338 4.468701 3.612751 5.446804 5.718626 34 H 2.909171 4.161244 4.713623 4.189133 5.156047 35 H 4.550912 3.809527 4.075187 5.572602 4.968496 36 H 3.362228 2.986494 5.339825 4.149034 3.837177 37 H 4.552824 4.616811 4.323543 5.521907 5.572778 38 H 3.982394 2.866211 4.858417 5.029624 4.178670 39 H 3.355141 1.084345 6.524324 3.870426 2.149189 40 H 2.154289 3.869942 8.651541 1.083857 3.414797 41 H 3.846535 2.167049 8.857361 3.404489 1.084607 42 H 3.347952 4.591119 7.109878 3.980615 5.090030 43 H 7.567310 8.279003 2.219687 8.921909 9.548425 44 H 5.483618 4.605682 7.994924 5.958338 5.140053 45 H 9.245785 9.484204 2.740927 10.618022 10.833707 46 H 7.274589 6.488005 2.666022 8.525470 7.850859 47 H 11.234325 11.094268 4.655302 12.600678 12.476548 48 H 9.697014 8.688895 4.628180 10.915255 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711883 8.835076 0.000000 24 C 7.860204 2.536349 9.745357 0.000000 25 C 2.089820 7.649741 5.229711 8.000274 0.000000 26 C 8.956395 3.029934 11.059105 1.403614 9.169590 27 C 7.983168 3.768194 9.669890 1.403619 7.768549 28 C 10.003426 4.411563 12.148239 2.425141 10.004795 29 C 9.139027 4.951280 10.892418 2.426003 8.733022 30 C 10.088598 5.212551 12.075854 2.799651 9.808904 31 C 11.323942 6.617404 13.335200 4.228206 10.894764 32 H 4.797840 4.233773 4.857107 5.688928 5.924602 33 H 3.247298 3.775270 6.101369 4.631250 3.889945 34 H 2.645780 4.497509 5.139781 5.981697 4.132600 35 H 6.304795 4.871533 5.719357 4.864117 6.452120 36 H 5.961833 5.803186 4.322948 6.375271 6.415482 37 H 6.876177 4.697765 5.948904 5.370401 7.496876 38 H 3.671117 5.579691 5.075997 5.536524 3.129238 39 H 4.554454 7.206525 3.375028 7.309971 4.103385 40 H 4.637609 8.530738 2.164087 9.965436 5.932717 41 H 5.520011 9.390060 2.146722 9.746108 5.204136 42 H 1.080769 6.922513 4.803392 8.247767 3.149717 43 H 7.584388 1.081201 9.807965 2.945854 8.443409 44 H 3.135163 8.478638 5.778289 8.578873 1.081215 45 H 9.135388 2.738638 11.322594 2.164555 9.573072 46 H 7.325121 4.028996 8.748646 2.148144 7.001291 47 H 10.886297 5.076644 13.148504 3.409853 10.947127 48 H 9.441341 5.892841 11.027367 3.411068 8.806494 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451727 2.451551 1.428555 32 H 6.810332 6.134394 8.076453 7.512755 8.386289 33 H 5.731801 4.911093 6.825709 6.150341 7.008215 34 H 7.024738 6.428073 8.244558 7.740940 8.563121 35 H 6.187777 4.660795 7.125644 5.841430 6.979749 36 H 7.661131 6.340329 8.715501 7.574360 8.680340 37 H 6.510392 5.573785 7.606915 6.818049 7.743776 38 H 6.874857 5.163831 7.721993 6.239843 7.448456 39 H 8.704058 6.881571 9.575421 7.946320 9.241483 40 H 11.149972 10.190629 12.375472 11.514698 12.545636 41 H 11.133061 9.363931 12.047891 10.426386 11.729318 42 H 9.279303 8.531115 10.408266 9.744921 10.622509 43 H 2.927581 4.311146 4.259461 5.312241 5.292635 44 H 9.750864 8.196793 10.477782 9.042776 10.155926 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323084 3.301016 0.000000 34 H 9.926067 2.578044 1.778475 0.000000 35 H 8.219006 3.061664 4.289495 4.727678 0.000000 36 H 9.955249 2.501202 4.743094 4.520060 1.775665 37 H 9.049638 2.483880 4.905981 4.855765 1.774301 38 H 8.613642 4.033235 2.566671 3.473944 3.486923 39 H 10.381232 4.310303 4.507691 4.621311 3.490959 40 H 13.895283 4.521078 6.125993 4.662537 6.452673 41 H 12.859432 5.808500 6.569963 6.159500 5.525935 42 H 11.905676 4.726889 3.641065 2.544243 6.711919 43 H 6.626661 5.172336 4.590748 5.262998 5.934252 44 H 11.147461 6.857700 4.779904 5.184215 7.047451 45 H 4.583085 6.842664 5.943476 7.047651 6.647617 46 H 4.597652 5.563017 4.412907 5.915821 3.817462 47 H 2.673696 8.957246 7.720624 9.090498 8.141763 48 H 2.673388 8.041580 6.636997 8.267100 6.066376 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983407 4.821881 0.000000 39 H 3.133832 4.672215 2.394669 0.000000 40 H 4.961195 6.180780 6.006826 4.954205 0.000000 41 H 4.505160 6.274349 4.731616 2.501101 4.303187 42 H 6.195789 7.016079 4.496711 5.224885 4.234233 43 H 6.849199 5.674911 6.556666 8.261226 9.376036 44 H 7.091665 8.242643 3.647985 4.460055 6.724184 45 H 7.970143 6.712358 7.409570 9.223225 11.207137 46 H 5.513654 4.974395 4.242886 5.854034 9.416261 47 H 9.700411 8.515545 8.757529 10.637816 13.290359 48 H 7.821855 7.237618 6.324760 7.910420 11.839946 41 42 43 44 45 41 H 0.000000 42 H 5.989789 0.000000 43 H 10.432953 7.587131 0.000000 44 H 5.409290 4.166865 9.274828 0.000000 45 H 11.589692 9.337801 2.281259 10.236708 0.000000 46 H 8.334645 7.935695 4.777575 7.401019 4.298872 47 H 13.105049 11.246550 4.716192 11.429273 2.459456 48 H 10.351872 10.136323 6.332082 8.995926 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628041 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1769806554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1227217370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108094.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1354 252. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26263453 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 0.000001178 -0.000001801 -0.000001594 2 9 0.000000816 -0.000001202 0.000001018 3 9 -0.000000637 0.000000881 0.000002717 4 8 -0.000000640 0.000000750 0.000000432 5 7 0.000000528 -0.000000656 0.000002054 6 7 0.000000177 -0.000000172 -0.000001339 7 7 -0.000000242 0.000000209 0.000002633 8 7 0.000000202 -0.000000243 0.000003853 9 7 -0.000000869 0.000001214 -0.000003378 10 6 0.000000153 -0.000000045 0.000000758 11 6 0.000000212 -0.000000068 -0.000000543 12 6 0.000000530 -0.000000675 0.000001182 13 6 -0.000000049 0.000000359 0.000000973 14 6 -0.000000349 0.000000454 -0.000001306 15 6 0.000000416 -0.000000586 -0.000000963 16 6 0.000000137 -0.000000454 0.000001675 17 6 -0.000000974 0.000001124 0.000001313 18 6 0.000000431 -0.000000740 -0.000001910 19 6 0.000000034 -0.000000171 0.000001820 20 6 -0.000001057 0.000001290 0.000002099 21 6 0.000000662 -0.000000888 0.000003265 22 6 0.000001244 -0.000001529 -0.000001870 23 6 -0.000000436 0.000000772 0.000002000 24 6 0.000000307 -0.000000310 -0.000002179 25 6 -0.000000223 0.000000029 0.000003987 26 6 0.000000615 -0.000000765 -0.000002839 27 6 -0.000000411 0.000000620 -0.000001948 28 6 0.000000255 -0.000000475 -0.000002907 29 6 -0.000000773 0.000000963 -0.000002226 30 6 -0.000000392 0.000000492 -0.000002835 31 6 -0.000000382 0.000000981 -0.000003223 32 1 0.000000527 -0.000000739 -0.000000571 33 1 0.000000517 -0.000000783 0.000000893 34 1 0.000000886 -0.000001398 0.000001095 35 1 -0.000000737 0.000001083 -0.000001306 36 1 -0.000000601 0.000000834 -0.000000904 37 1 -0.000000232 0.000000366 -0.000002080 38 1 -0.000000604 0.000000847 0.000001323 39 1 -0.000001113 0.000001610 0.000001373 40 1 0.000000460 -0.000000683 0.000002018 41 1 -0.000001449 0.000001994 0.000002304 42 1 0.000000942 -0.000001518 0.000003193 43 1 0.000001584 -0.000002090 -0.000002219 44 1 -0.000000574 0.000000684 0.000004241 45 1 0.000001058 -0.000001461 -0.000003034 46 1 -0.000000614 0.000000958 -0.000001434 47 1 0.000000615 -0.000000747 -0.000003593 48 1 -0.000001128 0.000001685 -0.000002022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004241 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000058 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 2.64D-11 DEPred=-1.28D-11 R=-2.06D+00 Trust test=-2.06D+00 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00187 0.00247 0.00366 0.00412 0.00640 Eigenvalues --- 0.00670 0.01026 0.01300 0.01486 0.01541 Eigenvalues --- 0.01822 0.01910 0.01919 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02203 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02283 0.02449 Eigenvalues --- 0.02487 0.02514 0.02769 0.03296 0.04079 Eigenvalues --- 0.04909 0.05223 0.05397 0.05614 0.05668 Eigenvalues --- 0.05684 0.05932 0.06044 0.06525 0.07026 Eigenvalues --- 0.07870 0.08056 0.08789 0.09225 0.12648 Eigenvalues --- 0.14430 0.14923 0.15736 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16037 Eigenvalues --- 0.16083 0.16101 0.16179 0.16345 0.17306 Eigenvalues --- 0.18004 0.20364 0.21130 0.21966 0.22154 Eigenvalues --- 0.22575 0.22823 0.23258 0.23988 0.24282 Eigenvalues --- 0.24670 0.24774 0.24992 0.25017 0.25267 Eigenvalues --- 0.25501 0.25819 0.26308 0.26640 0.27530 Eigenvalues --- 0.28274 0.28814 0.30961 0.32207 0.32494 Eigenvalues --- 0.33384 0.33703 0.34342 0.34453 0.34464 Eigenvalues --- 0.34553 0.34742 0.34896 0.35327 0.35345 Eigenvalues --- 0.35372 0.35408 0.35474 0.35544 0.35592 Eigenvalues --- 0.35744 0.35940 0.36001 0.36307 0.36426 Eigenvalues --- 0.38069 0.41117 0.42170 0.42341 0.42917 Eigenvalues --- 0.43567 0.44432 0.45172 0.45901 0.46196 Eigenvalues --- 0.46592 0.46937 0.47277 0.47474 0.47828 Eigenvalues --- 0.49320 0.49557 0.49810 0.50176 0.52491 Eigenvalues --- 0.53504 0.53914 0.55746 0.56910 0.62037 Eigenvalues --- 0.63434 0.66366 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-5.69718871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00000 0.00000 -0.00000 -0.00000 3.30548 R2 3.23621 0.00000 0.00000 0.00000 0.00000 3.23621 R3 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R4 2.53739 -0.00000 0.00000 0.00000 0.00000 2.53739 R5 2.66293 0.00000 0.00000 0.00000 0.00000 2.66293 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45205 -0.00000 0.00000 0.00000 0.00000 2.45205 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50222 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85976 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00784 D104 -3.12118 0.00000 0.00000 0.00001 0.00001 -3.12118 D105 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12493 0.00000 0.00000 -0.00000 -0.00000 3.12493 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000384 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.448907D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7492 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7125 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3536 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3427 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4092 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9766 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3508 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4448 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3408 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2976 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3758 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3235 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3241 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3536 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1635 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5566 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5498 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5318 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5297 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5028 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0948 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0925 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0888 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3954 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3959 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0932 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0931 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3858 -DE/DX = 0.0 ! ! R30 R(17,20) 1.392 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0843 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3734 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4677 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3887 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0839 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3878 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0846 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0808 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0812 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4036 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4036 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0812 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3857 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0853 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3863 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0847 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4034 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0852 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4024 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0853 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4286 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4998 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.5563 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.8424 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5881 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.8941 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.0346 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6223 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.5969 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.6609 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9147 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.9215 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1619 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4132 -DE/DX = 0.0 ! ! A14 A(12,10,13) 109.7428 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2143 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.5115 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.4427 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.3459 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.2531 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9207 -DE/DX = 0.0 ! ! A21 A(5,12,10) 109.8609 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.9621 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.8602 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.8552 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.0119 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2421 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.7448 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6772 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.5749 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.1981 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.4965 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.1637 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.7729 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6579 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.5014 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.656 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.5274 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.8139 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2841 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.2229 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.4915 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1628 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.9212 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9149 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7141 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8763 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4049 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3734 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9665 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.66 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3885 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5964 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0151 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.389 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6924 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9164 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0946 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8294 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0724 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5288 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4629 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0082 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.726 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.339 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.9349 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7916 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6081 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.599 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.7839 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3046 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.9077 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8134 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8173 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3691 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7096 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3929 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8965 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.6753 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.4538 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8708 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.0815 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9335 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.9848 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0023 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9819 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.2942 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.1358 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2483 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.1187 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -163.4717 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -44.0345 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 76.8482 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.2407 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.7519 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.962 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 61.2108 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.6891 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 111.5669 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -129.2603 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -10.782 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.1673 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.3293 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.5351 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 8.9616 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2501 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.1581 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0524 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.2084 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.1145 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.48 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.013 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5098 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.5549 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8598 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.6635 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 69.9699 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.568 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -172.3036 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.6702 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 68.7919 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.9701 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.3965 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.9344 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 70.8339 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -48.4044 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -169.3141 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -171.297 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 69.4647 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -51.445 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.7687 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -170.007 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 69.0833 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.1609 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.1879 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 66.2123 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.4388 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.7687 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.5802 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.9295 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.3092 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1876 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.3656 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.3957 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 59.5172 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8641 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.8972 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9813 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 107.6688 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.6953 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -128.2071 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 52.4288 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -8.897 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.7389 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.4214 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.118 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.7952 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2558 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.2448 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 1.1318 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1428 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4806 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.7159 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1487 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1677 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6969 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0477 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9572 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6638 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3411 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1691 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.1308 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.3649 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.065 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -170.039 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.0777 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 10.7953 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -169.088 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9559 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0412 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0924 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.9047 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8527 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1444 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1425 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8604 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.4347 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.286 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.449 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.8303 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.5333 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.2589 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.3533 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.8545 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2438 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8863 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.0454 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.5971 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0543 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8161 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8432 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0272 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0625 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9051 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5817 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2608 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1567 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9992 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9721 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.1296 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632891 2.627163 2 9 0 -3.562647 -1.018317 1.751363 3 9 0 -6.953607 -0.906267 -1.480910 4 8 0 -0.769907 0.275732 -1.203475 5 7 0 -2.138957 1.986193 0.764098 6 7 0 1.556369 -1.068363 0.257616 7 7 0 -1.855397 2.696729 -0.349227 8 7 0 -3.726586 3.486140 0.631568 9 7 0 8.613737 0.927714 -1.745978 10 6 0 -1.497856 -0.216099 -0.101693 11 6 0 -0.873056 -1.582468 0.305144 12 6 0 -1.381978 0.793749 1.068194 13 6 0 -2.971750 -0.418644 -0.466331 14 6 0 -0.802264 -2.536170 -0.888782 15 6 0 0.489351 -1.405861 0.914314 16 6 0 -3.934342 -0.803537 0.467692 17 6 0 -3.417775 -0.208099 -1.772176 18 6 0 2.655961 -0.964139 1.077936 19 6 0 -5.274485 -0.974062 0.158747 20 6 0 -4.752323 -0.368035 -2.134231 21 6 0 -3.261110 2.458871 1.325353 22 6 0 2.411911 -1.233560 2.402325 23 6 0 -5.660333 -0.748625 -1.156086 24 6 0 3.943107 -0.572113 0.491568 25 6 0 -2.836287 3.584668 -0.383288 26 6 0 5.139616 -0.645010 1.221763 27 6 0 3.982990 -0.109329 -0.832965 28 6 0 6.342536 -0.258809 0.652486 29 6 0 5.180524 0.278031 -1.414093 30 6 0 6.367946 0.206248 -0.671341 31 6 0 7.605684 0.603705 -1.263627 32 1 0 -1.531015 -2.008840 1.069242 33 1 0 -0.331490 1.063793 1.198754 34 1 0 -1.765602 0.383490 2.000927 35 1 0 -0.133805 -2.135174 -1.652087 36 1 0 -1.794014 -2.674801 -1.327285 37 1 0 -0.424441 -3.511188 -0.570302 38 1 0 -0.985483 1.225375 -1.277934 39 1 0 -2.686368 0.083342 -2.517770 40 1 0 -5.988712 -1.269678 0.918509 41 1 0 -5.088760 -0.202641 -3.151987 42 1 0 -3.687224 2.035991 2.224052 43 1 0 3.095208 -1.209198 3.239885 44 1 0 -2.900749 4.328108 -1.165700 45 1 0 5.137242 -1.017376 2.241163 46 1 0 3.057546 -0.056027 -1.396278 47 1 0 7.264159 -0.319534 1.222260 48 1 0 5.204191 0.637797 -2.437796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545644 4.266736 6.301765 0.000000 5 N 4.998339 3.468236 6.048739 2.944710 0.000000 6 N 2.562172 5.332740 8.687257 3.058257 4.821023 7 N 5.869789 4.596601 6.344606 2.787338 1.350837 8 N 7.094564 4.644453 5.845465 4.734560 2.188144 9 N 9.345232 12.817283 15.677242 9.421897 11.092397 10 C 3.815779 2.888033 5.669550 1.409160 2.451672 11 C 2.840281 3.105434 6.373408 2.395721 3.814247 12 C 3.593733 2.916439 6.358540 2.409036 1.444788 13 C 4.998379 2.372116 4.137913 2.423563 2.826789 14 C 3.952746 4.110226 6.391105 2.829642 4.997052 15 C 1.749184 4.155663 7.834815 2.983038 4.293786 16 C 5.235003 1.353551 3.594936 3.737816 3.330744 17 C 6.233248 3.618393 3.615851 2.751131 3.589287 18 C 2.536737 6.255200 9.944589 4.298685 5.638634 19 C 6.554719 2.338541 2.347876 4.869175 4.354434 20 C 7.394371 4.115342 2.358425 4.140095 4.557673 21 C 5.883990 3.516140 5.730078 4.167393 1.340768 22 C 1.712529 6.013769 10.143942 5.040210 5.810421 23 C 7.505943 3.595314 1.342728 4.996781 4.854527 24 C 3.975737 7.623813 11.078840 5.079814 6.603840 25 C 7.016569 5.125602 6.190766 3.986438 2.087555 26 C 4.702765 8.726352 12.394303 6.453836 7.753084 27 C 4.966844 8.027556 10.984721 4.782842 6.664837 28 C 6.077140 9.994850 13.481765 7.370018 8.774292 29 C 6.285551 9.388486 12.191971 5.954158 7.825416 30 C 6.759512 10.294938 13.392418 7.157998 8.808864 31 C 8.184060 11.681299 14.638995 8.382225 10.048928 32 H 2.797434 2.360923 6.092901 3.311163 4.052529 33 H 3.241578 3.883418 7.410409 2.565921 2.075255 34 H 3.293315 2.292753 6.379816 3.357263 2.058590 35 H 4.400733 4.958609 6.931754 2.533446 5.181144 36 H 4.822408 3.917918 5.456438 3.125664 5.120325 37 H 3.893461 4.631725 7.088359 3.854999 5.911124 38 H 5.145153 4.566462 6.340631 0.976646 2.465612 39 H 6.426968 4.495221 4.501525 2.331782 3.832904 40 H 6.972902 2.577328 2.611570 5.841836 5.044319 41 H 8.347077 5.199730 2.601008 4.762146 5.369176 42 H 5.780774 3.093177 5.749163 4.832928 2.128632 43 H 2.449399 6.824893 11.106590 6.073514 6.613359 44 H 7.958258 6.126306 6.627495 4.578610 3.128740 45 H 4.435314 8.713666 12.651276 6.959315 8.009132 46 H 4.893347 7.393281 10.047550 3.846639 5.986779 47 H 6.780769 10.862227 14.484345 8.413367 9.692517 48 H 7.109454 9.856431 12.292755 6.111013 8.123553 6 7 8 9 10 6 N 0.000000 7 N 5.117062 0.000000 8 N 6.985195 2.255322 0.000000 9 N 7.602970 10.709019 12.825047 0.000000 10 C 3.191198 2.945111 4.383091 10.308069 0.000000 11 C 2.483680 4.439000 5.825802 10.025335 1.556552 12 C 3.571887 2.419616 3.596776 10.385173 1.549792 13 C 4.631425 3.311420 4.125832 11.733443 1.531780 14 C 3.005302 5.365020 6.865227 10.069476 2.546779 15 C 1.297568 4.891383 6.464190 8.861623 2.529188 16 C 5.501106 4.152256 4.297830 12.858920 2.570165 17 C 5.440792 3.592191 4.418229 12.085033 2.544930 18 C 1.375824 5.982567 7.793660 6.859205 4.382383 19 C 6.832221 5.042113 4.744782 14.146641 3.860734 20 C 6.783140 4.579432 4.853498 13.434331 3.840033 21 C 6.065438 2.199277 1.324117 12.360805 3.507277 22 C 2.314956 6.420913 7.943066 7.768022 4.753063 23 C 7.360813 5.196058 4.986814 14.384267 4.326840 24 C 2.448983 6.709315 8.678319 5.391741 5.484777 25 C 6.430931 1.323533 1.353615 11.832978 4.039372 26 C 3.734765 7.909832 9.799198 4.832231 6.781706 27 C 2.828003 6.495747 8.631907 4.832480 5.530445 28 C 4.870184 8.771815 10.743011 3.509818 7.876696 29 C 4.212112 7.515865 9.685727 3.509869 6.824025 30 C 5.063484 8.598234 10.693683 2.592090 7.897703 31 C 6.457879 9.732879 11.845697 1.163535 9.213935 32 H 3.327939 4.925409 5.933540 10.929995 2.141520 33 H 2.999306 2.717538 4.209055 9.418441 2.165570 34 H 4.022748 3.298842 3.917529 11.048355 2.202772 35 H 2.764370 5.292317 7.051406 9.268743 2.819079 36 H 4.039508 5.460192 6.747528 11.021556 2.763151 37 H 3.252146 6.374539 7.830150 10.137787 3.497059 38 H 3.752353 1.945285 4.033721 9.615231 1.929745 39 H 5.199039 3.496124 4.751780 11.357860 2.709179 40 H 7.576646 5.867182 5.274215 15.005317 4.724260 41 H 7.518817 5.168795 5.456914 13.820744 4.711589 42 H 6.403057 3.227062 2.154179 12.973166 3.908239 43 H 3.358837 7.255789 8.682534 7.738177 5.766162 44 H 7.142382 2.102567 2.149672 12.020099 4.873401 45 H 4.093862 8.330767 10.071737 5.636194 7.082057 46 H 2.452289 5.728088 7.917295 5.653432 4.738487 47 H 5.836964 9.733125 11.645968 3.491050 8.862080 48 H 4.845909 7.644548 9.863713 3.491083 7.148702 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520750 2.520325 0.000000 14 C 1.529712 3.905660 3.060891 0.000000 15 C 1.502808 2.892030 3.854868 2.489382 0.000000 16 C 3.163009 3.070258 1.395393 3.827786 4.486795 17 C 3.560862 3.635363 1.395886 3.611260 4.890552 18 C 3.665174 4.404001 5.861183 4.277685 2.217225 19 C 4.445691 4.370796 2.449857 4.851625 5.829163 20 C 4.740687 4.792128 2.440265 4.674925 6.151899 21 C 4.803753 2.523866 3.402051 5.991557 5.401025 22 C 3.912916 4.503718 6.154436 4.781119 2.437232 23 C 5.074299 5.062673 2.795197 5.183396 6.522050 24 C 4.924530 5.527622 6.982577 5.318029 3.578027 25 C 5.570233 3.465695 4.006463 6.469732 6.135879 26 C 6.153962 6.680180 8.288255 6.583072 4.722116 27 C 5.200636 5.763058 6.971263 5.365755 4.115761 28 C 7.344214 7.806972 9.382602 7.655720 5.970263 29 C 6.562245 7.035208 8.236698 6.632453 5.501279 30 C 7.522310 7.964450 9.362823 7.679848 6.298498 31 C 8.895472 9.287173 10.656594 8.982924 7.708695 32 H 1.094783 2.806549 2.638641 2.154765 2.114112 33 H 2.845088 1.092472 3.455590 4.187979 2.617991 34 H 2.745416 1.088793 2.861044 4.219343 3.076901 35 H 2.163962 4.187655 3.522276 1.090995 2.739824 36 H 2.169373 4.235438 2.686736 1.093193 3.442199 37 H 2.165092 4.704682 4.007921 1.093087 2.733405 38 H 3.225330 2.418228 2.703101 3.786057 3.728872 39 H 3.745913 3.881397 2.131158 3.614594 4.907353 40 H 5.161782 5.049964 3.426966 5.636448 6.479497 41 H 5.623863 5.704643 3.426534 5.379731 7.006987 42 H 4.969405 2.862399 3.711508 6.238380 5.568262 43 H 4.949662 5.364069 7.153251 5.830697 3.498206 44 H 6.419488 4.448443 4.798522 7.183219 6.978369 45 H 6.339651 6.867041 8.569992 6.883387 4.849158 46 H 4.546921 5.148312 6.111359 4.615929 3.708977 47 H 8.285552 8.718878 10.374729 8.627697 6.868257 48 H 7.027533 7.462836 8.476365 6.967856 6.135380 16 17 18 19 20 16 C 0.000000 17 C 2.374530 0.000000 18 C 6.620444 6.751667 0.000000 19 C 1.385825 2.786133 7.983545 0.000000 20 C 2.762021 1.392007 8.096668 2.428512 0.000000 21 C 3.439786 4.090472 6.840318 4.147250 4.709972 22 C 6.648507 7.243153 1.373373 8.011346 8.523833 23 C 2.370383 2.387635 8.613829 1.388700 1.387839 24 C 7.880884 7.709710 1.467739 9.232353 9.085537 25 C 4.602850 4.080713 7.279534 5.198137 4.728726 26 C 9.106617 9.076536 2.508201 10.473385 10.449396 27 C 8.053432 7.460777 2.478558 9.350514 8.835492 28 C 10.292963 10.057098 3.777476 11.649487 11.440001 29 C 9.369722 8.619472 3.758539 10.646539 9.979853 30 C 10.414135 9.856159 4.267155 11.731513 11.230772 31 C 11.753722 11.065003 5.695684 13.054167 12.426688 32 H 2.755104 3.856966 4.315350 3.989152 4.830249 33 H 4.123338 4.468701 3.612751 5.446804 5.718626 34 H 2.909171 4.161244 4.713623 4.189133 5.156047 35 H 4.550912 3.809527 4.075187 5.572602 4.968496 36 H 3.362228 2.986494 5.339825 4.149034 3.837177 37 H 4.552824 4.616811 4.323543 5.521907 5.572778 38 H 3.982394 2.866211 4.858417 5.029624 4.178670 39 H 3.355141 1.084345 6.524324 3.870426 2.149189 40 H 2.154289 3.869942 8.651541 1.083857 3.414797 41 H 3.846535 2.167049 8.857361 3.404489 1.084607 42 H 3.347952 4.591119 7.109878 3.980615 5.090030 43 H 7.567310 8.279003 2.219687 8.921909 9.548425 44 H 5.483618 4.605682 7.994924 5.958338 5.140053 45 H 9.245785 9.484204 2.740927 10.618022 10.833707 46 H 7.274589 6.488005 2.666022 8.525470 7.850859 47 H 11.234325 11.094268 4.655302 12.600678 12.476548 48 H 9.697014 8.688895 4.628180 10.915255 10.011795 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711883 8.835076 0.000000 24 C 7.860204 2.536349 9.745357 0.000000 25 C 2.089820 7.649741 5.229711 8.000274 0.000000 26 C 8.956395 3.029934 11.059105 1.403614 9.169590 27 C 7.983168 3.768194 9.669890 1.403619 7.768549 28 C 10.003426 4.411563 12.148239 2.425141 10.004795 29 C 9.139027 4.951280 10.892418 2.426003 8.733022 30 C 10.088598 5.212551 12.075854 2.799651 9.808904 31 C 11.323942 6.617404 13.335200 4.228206 10.894764 32 H 4.797840 4.233773 4.857107 5.688928 5.924602 33 H 3.247298 3.775270 6.101369 4.631250 3.889945 34 H 2.645780 4.497509 5.139781 5.981697 4.132600 35 H 6.304795 4.871533 5.719357 4.864117 6.452120 36 H 5.961833 5.803186 4.322948 6.375271 6.415482 37 H 6.876177 4.697765 5.948904 5.370401 7.496876 38 H 3.671117 5.579691 5.075997 5.536524 3.129238 39 H 4.554454 7.206525 3.375028 7.309971 4.103385 40 H 4.637609 8.530738 2.164087 9.965436 5.932717 41 H 5.520011 9.390060 2.146722 9.746108 5.204136 42 H 1.080769 6.922513 4.803392 8.247767 3.149717 43 H 7.584388 1.081201 9.807965 2.945854 8.443409 44 H 3.135163 8.478638 5.778289 8.578873 1.081215 45 H 9.135388 2.738638 11.322594 2.164555 9.573072 46 H 7.325121 4.028996 8.748646 2.148144 7.001291 47 H 10.886297 5.076644 13.148504 3.409853 10.947127 48 H 9.441341 5.892841 11.027367 3.411068 8.806494 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793101 1.386307 2.430888 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451727 2.451551 1.428555 32 H 6.810332 6.134394 8.076453 7.512755 8.386289 33 H 5.731801 4.911093 6.825709 6.150341 7.008215 34 H 7.024738 6.428073 8.244558 7.740940 8.563121 35 H 6.187777 4.660795 7.125644 5.841430 6.979749 36 H 7.661131 6.340329 8.715501 7.574360 8.680340 37 H 6.510392 5.573785 7.606915 6.818049 7.743776 38 H 6.874857 5.163831 7.721993 6.239843 7.448456 39 H 8.704058 6.881571 9.575421 7.946320 9.241483 40 H 11.149972 10.190629 12.375472 11.514698 12.545636 41 H 11.133061 9.363931 12.047891 10.426386 11.729318 42 H 9.279303 8.531115 10.408266 9.744921 10.622509 43 H 2.927581 4.311146 4.259461 5.312241 5.292635 44 H 9.750864 8.196793 10.477782 9.042776 10.155926 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396476 1.084716 3.876817 2.149174 3.398981 47 H 2.149329 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785037 0.000000 33 H 8.323084 3.301016 0.000000 34 H 9.926067 2.578044 1.778475 0.000000 35 H 8.219006 3.061664 4.289495 4.727678 0.000000 36 H 9.955249 2.501202 4.743094 4.520060 1.775665 37 H 9.049638 2.483880 4.905981 4.855765 1.774301 38 H 8.613642 4.033235 2.566671 3.473944 3.486923 39 H 10.381232 4.310303 4.507691 4.621311 3.490959 40 H 13.895283 4.521078 6.125993 4.662537 6.452673 41 H 12.859432 5.808500 6.569963 6.159500 5.525935 42 H 11.905676 4.726889 3.641065 2.544243 6.711919 43 H 6.626661 5.172336 4.590748 5.262998 5.934252 44 H 11.147461 6.857700 4.779904 5.184215 7.047451 45 H 4.583085 6.842664 5.943476 7.047651 6.647617 46 H 4.597652 5.563017 4.412907 5.915821 3.817462 47 H 2.673696 8.957246 7.720624 9.090498 8.141763 48 H 2.673388 8.041580 6.636997 8.267100 6.066376 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983407 4.821881 0.000000 39 H 3.133832 4.672215 2.394669 0.000000 40 H 4.961195 6.180780 6.006826 4.954205 0.000000 41 H 4.505160 6.274349 4.731616 2.501101 4.303187 42 H 6.195789 7.016079 4.496711 5.224885 4.234233 43 H 6.849199 5.674911 6.556666 8.261226 9.376036 44 H 7.091665 8.242643 3.647985 4.460055 6.724184 45 H 7.970143 6.712358 7.409570 9.223225 11.207137 46 H 5.513654 4.974395 4.242886 5.854034 9.416261 47 H 9.700411 8.515545 8.757529 10.637816 13.290359 48 H 7.821855 7.237618 6.324760 7.910420 11.839946 41 42 43 44 45 41 H 0.000000 42 H 5.989789 0.000000 43 H 10.432953 7.587131 0.000000 44 H 5.409290 4.166865 9.274828 0.000000 45 H 11.589692 9.337801 2.281259 10.236708 0.000000 46 H 8.334645 7.935695 4.777575 7.401019 4.298872 47 H 13.105049 11.246550 4.716192 11.429273 2.459456 48 H 10.351872 10.136323 6.332082 8.995926 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628041 0.0601881 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01065 -24.77622 -24.76542 -19.19567 -14.47496 Alpha occ. eigenvalues -- -14.41158 -14.38018 -14.37873 -14.37419 -10.31559 Alpha occ. eigenvalues -- -10.31187 -10.30014 -10.28988 -10.28787 -10.27048 Alpha occ. eigenvalues -- -10.26762 -10.26476 -10.26397 -10.26337 -10.25486 Alpha occ. eigenvalues -- -10.24968 -10.24306 -10.24247 -10.24163 -10.23771 Alpha occ. eigenvalues -- -10.23459 -10.23405 -10.23291 -10.23056 -10.22741 Alpha occ. eigenvalues -- -10.20290 -8.02707 -5.97348 -5.96984 -5.96722 Alpha occ. eigenvalues -- -1.26101 -1.25335 -1.12156 -1.05889 -0.99987 Alpha occ. eigenvalues -- -0.93909 -0.93373 -0.89947 -0.89844 -0.87642 Alpha occ. eigenvalues -- -0.84584 -0.82800 -0.81778 -0.79040 -0.78395 Alpha occ. eigenvalues -- -0.78261 -0.76343 -0.74637 -0.69005 -0.67420 Alpha occ. eigenvalues -- -0.65659 -0.65521 -0.65318 -0.64185 -0.62253 Alpha occ. eigenvalues -- -0.61528 -0.60354 -0.58144 -0.57422 -0.56154 Alpha occ. eigenvalues -- -0.55627 -0.55192 -0.53400 -0.53135 -0.51256 Alpha occ. eigenvalues -- -0.50885 -0.49807 -0.49136 -0.48779 -0.48042 Alpha occ. eigenvalues -- -0.47784 -0.46927 -0.46228 -0.45914 -0.45327 Alpha occ. eigenvalues -- -0.44905 -0.44682 -0.44470 -0.44250 -0.43608 Alpha occ. eigenvalues -- -0.42579 -0.41623 -0.41347 -0.40319 -0.40153 Alpha occ. eigenvalues -- -0.38824 -0.38614 -0.38190 -0.37801 -0.37433 Alpha occ. eigenvalues -- -0.37220 -0.37078 -0.36865 -0.36447 -0.35751 Alpha occ. eigenvalues -- -0.34702 -0.33813 -0.31571 -0.30883 -0.30452 Alpha occ. eigenvalues -- -0.30117 -0.29362 -0.28719 -0.28276 -0.28132 Alpha occ. eigenvalues -- -0.27302 -0.25924 -0.23851 Alpha virt. eigenvalues -- -0.06606 -0.03115 -0.01720 -0.01554 -0.00679 Alpha virt. eigenvalues -- -0.00324 0.01482 0.03112 0.03639 0.04251 Alpha virt. eigenvalues -- 0.08262 0.08958 0.10216 0.10666 0.10913 Alpha virt. eigenvalues -- 0.12562 0.12983 0.13298 0.13937 0.14593 Alpha virt. eigenvalues -- 0.14975 0.15383 0.15651 0.15852 0.16829 Alpha virt. eigenvalues -- 0.17368 0.17626 0.17635 0.18118 0.18504 Alpha virt. eigenvalues -- 0.18973 0.20015 0.20372 0.20884 0.21323 Alpha virt. eigenvalues -- 0.21830 0.22251 0.22651 0.23660 0.24506 Alpha virt. eigenvalues -- 0.25211 0.25415 0.26147 0.27015 0.27504 Alpha virt. eigenvalues -- 0.29060 0.30200 0.30406 0.30716 0.32388 Alpha virt. eigenvalues -- 0.33073 0.33649 0.34367 0.35486 0.36835 Alpha virt. eigenvalues -- 0.37908 0.38307 0.39090 0.40038 0.40500 Alpha virt. eigenvalues -- 0.43598 0.43766 0.44254 0.45405 0.48380 Alpha virt. eigenvalues -- 0.48853 0.50049 0.50403 0.51045 0.51938 Alpha virt. eigenvalues -- 0.51955 0.52184 0.52550 0.53443 0.54156 Alpha virt. eigenvalues -- 0.54261 0.54584 0.54922 0.55435 0.56308 Alpha virt. eigenvalues -- 0.56697 0.57571 0.57860 0.58450 0.58610 Alpha virt. eigenvalues -- 0.58669 0.59240 0.59570 0.59947 0.60359 Alpha virt. eigenvalues -- 0.61270 0.61425 0.62175 0.62275 0.63390 Alpha virt. eigenvalues -- 0.63814 0.64690 0.65269 0.65700 0.65797 Alpha virt. eigenvalues -- 0.65954 0.66404 0.66621 0.67267 0.67995 Alpha virt. eigenvalues -- 0.68942 0.70193 0.71225 0.72166 0.72825 Alpha virt. eigenvalues -- 0.72939 0.74113 0.74836 0.75021 0.76379 Alpha virt. eigenvalues -- 0.76975 0.77490 0.78455 0.78756 0.79112 Alpha virt. eigenvalues -- 0.79306 0.79885 0.80247 0.80983 0.81339 Alpha virt. eigenvalues -- 0.82103 0.82614 0.82928 0.83201 0.83913 Alpha virt. eigenvalues -- 0.84215 0.84485 0.84830 0.85962 0.86443 Alpha virt. eigenvalues -- 0.87092 0.87228 0.88253 0.88453 0.88750 Alpha virt. eigenvalues -- 0.89007 0.89816 0.90529 0.90641 0.91551 Alpha virt. eigenvalues -- 0.92224 0.93445 0.93844 0.95098 0.95750 Alpha virt. eigenvalues -- 0.95900 0.96925 0.98165 0.98398 0.99001 Alpha virt. eigenvalues -- 0.99975 1.00168 1.00822 1.02069 1.02785 Alpha virt. eigenvalues -- 1.04220 1.04804 1.05489 1.07394 1.09198 Alpha virt. eigenvalues -- 1.09789 1.11779 1.12706 1.13321 1.14074 Alpha virt. eigenvalues -- 1.15309 1.16115 1.16789 1.17167 1.17951 Alpha virt. eigenvalues -- 1.19178 1.19689 1.21234 1.21907 1.22274 Alpha virt. eigenvalues -- 1.23227 1.23605 1.24466 1.25441 1.27251 Alpha virt. eigenvalues -- 1.28075 1.28738 1.29608 1.30933 1.31508 Alpha virt. eigenvalues -- 1.32231 1.32712 1.34401 1.35107 1.36102 Alpha virt. eigenvalues -- 1.36719 1.37024 1.37330 1.37805 1.38191 Alpha virt. eigenvalues -- 1.38410 1.39177 1.39555 1.40175 1.41751 Alpha virt. eigenvalues -- 1.42975 1.43319 1.43420 1.44815 1.45429 Alpha virt. eigenvalues -- 1.46193 1.47681 1.48572 1.49320 1.50239 Alpha virt. eigenvalues -- 1.51550 1.52021 1.52271 1.53433 1.54291 Alpha virt. eigenvalues -- 1.57593 1.59311 1.61217 1.62454 1.63053 Alpha virt. eigenvalues -- 1.64507 1.66111 1.67661 1.68674 1.70511 Alpha virt. eigenvalues -- 1.72121 1.73246 1.74846 1.75077 1.75295 Alpha virt. eigenvalues -- 1.76406 1.77000 1.77280 1.78478 1.79741 Alpha virt. eigenvalues -- 1.80299 1.80651 1.80995 1.81506 1.81822 Alpha virt. eigenvalues -- 1.82439 1.83030 1.84955 1.85761 1.86117 Alpha virt. eigenvalues -- 1.87369 1.88363 1.89186 1.90130 1.91391 Alpha virt. eigenvalues -- 1.91629 1.92337 1.92722 1.93124 1.93252 Alpha virt. eigenvalues -- 1.93472 1.94060 1.95438 1.95879 1.96563 Alpha virt. eigenvalues -- 1.96776 1.97820 1.98063 1.98920 2.00344 Alpha virt. eigenvalues -- 2.00890 2.01180 2.02806 2.03970 2.05156 Alpha virt. eigenvalues -- 2.05309 2.06218 2.06464 2.06817 2.08335 Alpha virt. eigenvalues -- 2.08815 2.09735 2.10731 2.11304 2.12180 Alpha virt. eigenvalues -- 2.12429 2.13011 2.14885 2.15435 2.16094 Alpha virt. eigenvalues -- 2.18097 2.18889 2.20726 2.21949 2.22879 Alpha virt. 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-0.005753 0.000000 -0.010103 -0.010864 -0.000162 -0.000154 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005916 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.363989 -0.000000 0.004592 0.000658 0.000004 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005575 0.000000 -0.034147 -0.040782 0.002606 0.002835 25 C 0.000000 0.404209 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002407 -0.000000 0.374467 0.004520 -0.027365 0.000444 27 C -0.000180 0.000000 0.004512 0.375848 0.000513 -0.027772 28 C 0.000072 -0.000000 -0.032000 0.000410 0.379939 0.003818 29 C 0.000002 -0.000000 0.000477 -0.034020 0.003741 0.380655 30 C 0.000000 0.000000 0.003382 0.003616 -0.039377 -0.040283 31 C 0.000000 0.000000 -0.000196 -0.000182 -0.005265 -0.005419 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000023 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000172 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 0.000000 0.000000 38 H 0.000000 -0.000031 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000003 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000099 -0.000000 -0.000000 0.000000 0.000000 43 H 0.461554 -0.000000 0.002100 -0.000010 -0.000001 0.000000 44 H -0.000000 0.495954 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002100 -0.000000 0.530340 -0.000127 -0.004141 0.000014 46 H -0.000010 -0.000000 -0.000127 0.521373 0.000014 -0.004192 47 H -0.000001 0.000000 -0.004141 0.000014 0.515417 -0.000127 48 H 0.000000 0.000000 0.000014 -0.004192 -0.000127 0.517089 Mulliken charges: 1 1 S 0.309120 2 F -0.300880 3 F -0.298550 4 O -0.580475 5 N -0.281649 6 N -0.464892 7 N -0.327717 8 N -0.515903 9 N -0.541153 10 C 0.216782 11 C -0.151071 12 C -0.119929 13 C -0.012488 14 C -0.382476 15 C 0.036590 16 C 0.340750 17 C -0.151050 18 C 0.253008 19 C -0.240839 20 C -0.191900 21 C 0.273092 22 C -0.391328 23 C 0.360651 24 C 0.054325 25 C 0.208147 26 C -0.157366 27 C -0.147453 28 C -0.117826 29 C -0.112078 30 C 0.037482 31 C 0.280770 32 H 0.165434 33 H 0.198663 34 H 0.186219 35 H 0.161023 36 H 0.144733 37 H 0.146216 38 H 0.349533 39 H 0.162607 40 H 0.180755 41 H 0.167043 42 H 0.200303 43 H 0.204020 44 H 0.176036 45 H 0.160859 46 H 0.166629 47 H 0.173670 48 H 0.172564 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.309120 2 F -0.300880 3 F -0.298550 4 O -0.230942 5 N -0.281649 6 N -0.464892 7 N -0.327717 8 N -0.515903 9 N -0.541153 10 C 0.216782 11 C 0.014363 12 C 0.264953 13 C -0.012488 14 C 0.069496 15 C 0.036590 16 C 0.340750 17 C 0.011557 18 C 0.253008 19 C -0.060084 20 C -0.024857 21 C 0.473395 22 C -0.187307 23 C 0.360651 24 C 0.054325 25 C 0.384183 26 C 0.003493 27 C 0.019176 28 C 0.055843 29 C 0.060486 30 C 0.037482 31 C 0.280770 Electronic spatial extent (au): = 17231.4177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2772 Y= -3.2312 Z= 5.6096 Tot= 8.3520 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.0236 YY= -189.2230 ZZ= -165.0364 XY= -4.0960 XZ= 26.8114 YZ= -6.0298 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9293 YY= 12.8713 ZZ= 37.0580 XY= -4.0960 XZ= 26.8114 YZ= -6.0298 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -606.7587 YYY= 15.0016 ZZZ= -35.1306 XYY= 8.6370 XXY= -146.6543 XXZ= 238.7537 XZZ= -33.1344 YZZ= 15.3540 YYZ= -33.7750 XYZ= 23.3291 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25473.8048 YYYY= -2720.8240 ZZZZ= -1968.6187 XXXY= -547.2719 XXXZ= 1765.2064 YYYX= 416.6424 YYYZ= 80.0794 ZZZX= 81.8444 ZZZY= 159.3303 XXYY= -3826.2314 XXZZ= -3410.4423 YYZZ= -782.0260 XXYZ= 91.6061 YYXZ= 60.8553 ZZXY= -22.3393 N-N= 3.111122721737D+03 E-N=-1.042237268079D+04 KE= 1.781275567171D+03 A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Jun 5 18:58:29 2023. Job cpu time: 1 days 17 hours 23 minutes 19.7 seconds. Elapsed time: 0 days 10 hours 21 minutes 37.8 seconds. File lengths (MBytes): RWF= 394 Int= 0 D2E= 0 Chk= 29 Scr= 1